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 3itb_1_B DATA FIRST_RESID 7 DATA SEQUENCE EAPSVDARAW ILMDYASGKV LAEGNADEKL DPASLTKIMT SYVVGQALKA DATA SEQUENCE DKIKLTDMVT VGKDAWATGN PALRGSSVMF LKPGDQVSVA DLNKGVIIQS DATA SEQUENCE GNDACIALAD YVAGSQESFI GLMNGYAKKL GLTNTTFQTV HGLDAPGQFS DATA SEQUENCE TARDMALLGK ALIHDVPEEY AIHKEKEFTF NKIRQPNRNR LLWSSNLNVD DATA SEQUENCE GMKTGTTAGA GYNLVASATQ GDMRLISVVL GAKTDRIRFN ESEKLLTWGF DATA SEQUENCE RFFETVTPIK PDATFVTQRV WFGDKSEVNL GAGEAGSVTI PRGQLKNLKA DATA SEQUENCE SYTLTEPQLT APLKKGQVVG TIDFQLNGKS IEQRPLIVME NVEEGG 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.657 176.600 0.095 0.000 1.382 7 E CA 0.000 56.435 56.400 0.058 0.000 0.976 7 E CB 0.000 29.736 29.700 0.060 0.000 0.812 8 A N 2.934 125.764 122.820 0.016 0.000 2.491 8 A HA 0.495 4.813 4.320 -0.003 0.000 0.261 8 A C -2.156 175.266 177.584 -0.271 0.000 1.101 8 A CA -0.666 51.297 52.037 -0.124 0.000 0.772 8 A CB -0.456 18.528 19.000 -0.027 0.000 1.043 8 A HN 0.167 nan 8.150 nan 0.000 0.501 9 P HA 0.129 nan 4.420 nan 0.000 0.268 9 P C 0.023 177.123 177.300 -0.333 0.000 1.204 9 P CA 0.023 62.795 63.100 -0.547 0.000 0.768 9 P CB 0.766 31.955 31.700 -0.851 0.000 0.842 10 S N 2.141 117.683 115.700 -0.263 0.000 2.545 10 S HA 0.479 4.946 4.470 -0.003 0.000 0.275 10 S C -0.325 174.011 174.600 -0.440 0.000 1.299 10 S CA -0.595 57.456 58.200 -0.250 0.000 1.048 10 S CB 0.124 63.236 63.200 -0.148 0.000 0.938 10 S HN 0.403 nan 8.310 nan 0.000 0.496 11 V N 2.874 122.345 119.914 -0.739 0.000 2.789 11 V HA 0.578 4.696 4.120 -0.003 0.000 0.311 11 V C -1.119 174.579 176.094 -0.659 0.000 1.073 11 V CA -0.842 60.936 62.300 -0.870 0.000 0.921 11 V CB 2.128 33.171 31.823 -1.301 0.000 1.009 11 V HN 0.880 nan 8.190 nan 0.000 0.426 12 D N 4.362 124.543 120.400 -0.366 0.000 2.522 12 D HA 0.752 5.390 4.640 -0.003 0.000 0.218 12 D C -0.036 176.197 176.300 -0.111 0.000 1.149 12 D CA 0.932 54.823 54.000 -0.181 0.000 0.981 12 D CB 0.396 41.126 40.800 -0.117 0.000 1.041 12 D HN 1.196 nan 8.370 nan 0.000 0.518 13 A N 2.763 125.559 122.820 -0.039 0.000 2.564 13 A HA 0.428 4.746 4.320 -0.003 0.000 0.291 13 A C 0.810 178.527 177.584 0.222 0.000 1.102 13 A CA -0.689 51.400 52.037 0.087 0.000 0.660 13 A CB 1.018 20.076 19.000 0.097 0.000 1.283 13 A HN 0.263 nan 8.150 nan 0.000 0.430 14 R N -0.406 120.204 120.500 0.184 0.000 2.090 14 R HA 0.295 4.633 4.340 -0.003 0.000 0.228 14 R C 0.700 177.108 176.300 0.180 0.000 1.110 14 R CA 1.574 57.772 56.100 0.162 0.000 0.973 14 R CB -0.006 30.353 30.300 0.099 0.000 0.869 14 R HN 0.993 nan 8.270 nan 0.000 0.440 15 A N -0.063 122.897 122.820 0.234 0.000 2.612 15 A HA 0.575 4.893 4.320 -0.003 0.000 0.293 15 A C -2.040 175.741 177.584 0.329 0.000 1.075 15 A CA -0.777 51.339 52.037 0.132 0.000 0.680 15 A CB 0.889 19.884 19.000 -0.009 0.000 1.279 15 A HN 0.362 nan 8.150 nan 0.000 0.411 16 W N -0.434 120.854 121.300 -0.020 0.000 3.059 16 W HA 0.806 5.464 4.660 -0.003 0.000 0.329 16 W C -2.012 174.491 176.519 -0.026 0.000 1.246 16 W CA -0.736 56.596 57.345 -0.021 0.000 1.190 16 W CB 0.684 30.125 29.460 -0.031 0.000 1.423 16 W HN 0.897 nan 8.180 nan 0.000 0.571 17 I N 2.179 122.870 120.570 0.202 0.000 2.908 17 I HA 0.612 4.780 4.170 -0.003 0.000 0.300 17 I C -2.096 174.107 176.117 0.144 0.000 1.385 17 I CA -1.211 60.143 61.300 0.090 0.000 1.004 17 I CB 2.111 40.105 38.000 -0.010 0.000 1.309 17 I HN 0.687 nan 8.210 nan 0.000 0.449 18 L N 7.541 128.830 121.223 0.110 0.000 2.406 18 L HA 0.707 5.045 4.340 -0.003 0.000 0.272 18 L C -1.480 175.406 176.870 0.026 0.000 0.980 18 L CA -0.159 54.734 54.840 0.087 0.000 0.831 18 L CB 1.567 43.709 42.059 0.138 0.000 1.253 18 L HN 0.695 nan 8.230 nan 0.000 0.406 19 M N 4.100 123.703 119.600 0.005 0.000 2.446 19 M HA 0.381 4.859 4.480 -0.003 0.000 0.294 19 M C -1.557 174.731 176.300 -0.021 0.000 1.158 19 M CA -0.581 54.706 55.300 -0.021 0.000 0.899 19 M CB 1.919 34.514 32.600 -0.008 0.000 1.687 19 M HN 0.748 nan 8.290 nan 0.000 0.455 20 D N 2.403 122.777 120.400 -0.043 0.000 2.304 20 D HA 0.013 4.651 4.640 -0.003 0.000 0.250 20 D C 0.027 176.347 176.300 0.034 0.000 1.107 20 D CA 0.077 54.073 54.000 -0.007 0.000 0.885 20 D CB 1.020 41.798 40.800 -0.036 0.000 1.192 20 D HN 0.741 nan 8.370 nan 0.000 0.436 21 Y N 4.319 124.603 120.300 -0.028 0.000 2.163 21 Y HA -0.096 4.452 4.550 -0.003 0.000 0.288 21 Y C 1.919 177.805 175.900 -0.022 0.000 1.136 21 Y CA 2.125 60.210 58.100 -0.024 0.000 1.147 21 Y CB -0.179 38.275 38.460 -0.009 0.000 0.987 21 Y HN 0.492 nan 8.280 nan 0.000 0.509 22 A N -0.703 122.044 122.820 -0.122 0.000 1.970 22 A HA -0.049 4.269 4.320 -0.003 0.000 0.216 22 A C 2.284 179.752 177.584 -0.194 0.000 1.170 22 A CA 1.661 53.561 52.037 -0.227 0.000 0.645 22 A CB -0.955 18.038 19.000 -0.012 0.000 0.816 22 A HN 0.552 nan 8.150 nan 0.000 0.447 23 S N -2.918 112.707 115.700 -0.125 0.000 2.502 23 S HA 0.402 4.870 4.470 -0.003 0.000 0.215 23 S C 1.487 176.028 174.600 -0.099 0.000 1.009 23 S CA 1.146 59.283 58.200 -0.104 0.000 0.908 23 S CB 0.090 63.241 63.200 -0.082 0.000 0.801 23 S HN 1.834 nan 8.310 nan 0.000 0.505 24 G N 1.423 110.159 108.800 -0.108 0.000 2.184 24 G HA2 -0.336 3.621 3.960 -0.003 0.000 0.264 24 G HA3 -0.336 3.621 3.960 -0.003 0.000 0.264 24 G C 0.062 174.920 174.900 -0.069 0.000 0.975 24 G CA 0.422 45.469 45.100 -0.089 0.000 0.642 24 G HN 0.816 nan 8.290 nan 0.000 0.536 25 K N 0.928 121.285 120.400 -0.073 0.000 2.447 25 K HA 0.411 4.729 4.320 -0.003 0.000 0.281 25 K C 0.540 177.084 176.600 -0.093 0.000 1.031 25 K CA -0.095 56.144 56.287 -0.080 0.000 1.019 25 K CB 0.654 33.095 32.500 -0.099 0.000 0.918 25 K HN 0.193 nan 8.250 nan 0.000 0.476 26 V N 8.023 127.889 119.914 -0.080 0.000 2.427 26 V HA 0.066 4.184 4.120 -0.003 0.000 0.268 26 V C 1.126 177.162 176.094 -0.095 0.000 1.046 26 V CA -0.151 62.105 62.300 -0.072 0.000 0.970 26 V CB 0.632 32.421 31.823 -0.057 0.000 1.001 26 V HN 0.795 nan 8.190 nan 0.000 0.476 27 L N 3.993 125.156 121.223 -0.101 0.000 2.354 27 L HA 0.490 4.828 4.340 -0.003 0.000 0.212 27 L C 0.913 177.847 176.870 0.106 0.000 1.091 27 L CA 0.758 55.515 54.840 -0.138 0.000 0.828 27 L CB 0.058 41.962 42.059 -0.258 0.000 0.973 27 L HN 0.733 nan 8.230 nan 0.000 0.461 28 A N 0.599 123.473 122.820 0.090 0.000 2.589 28 A HA 0.668 4.986 4.320 -0.003 0.000 0.296 28 A C -1.330 176.292 177.584 0.065 0.000 1.062 28 A CA -0.451 51.635 52.037 0.082 0.000 0.686 28 A CB 1.546 20.551 19.000 0.008 0.000 1.282 28 A HN 0.161 nan 8.150 nan 0.000 0.404 29 E N 0.463 120.647 120.200 -0.026 0.000 2.388 29 E HA 0.627 4.975 4.350 -0.003 0.000 0.280 29 E C -0.565 175.485 176.600 -0.917 0.000 1.019 29 E CA -0.763 55.400 56.400 -0.394 0.000 0.806 29 E CB 1.667 31.205 29.700 -0.269 0.000 1.246 29 E HN 1.538 nan 8.360 nan 0.000 0.443 30 G N 1.015 108.742 108.800 -1.788 0.000 2.740 30 G HA2 0.427 4.385 3.960 -0.003 0.000 0.296 30 G HA3 0.427 4.385 3.960 -0.003 0.000 0.296 30 G C -0.592 173.690 174.900 -1.029 0.000 1.439 30 G CA -0.672 43.395 45.100 -1.721 0.000 1.066 30 G HN 0.744 nan 8.290 nan 0.000 0.527 31 N N -0.421 117.950 118.700 -0.548 0.000 2.716 31 N HA -0.281 4.457 4.740 -0.003 0.000 0.250 31 N C 1.363 176.720 175.510 -0.255 0.000 1.033 31 N CA 0.693 53.556 53.050 -0.311 0.000 0.727 31 N CB -0.327 38.033 38.487 -0.213 0.000 0.950 31 N HN 0.829 nan 8.380 nan 0.000 0.541 32 A N -0.666 121.990 122.820 -0.273 0.000 2.238 32 A HA -0.032 4.286 4.320 -0.003 0.000 0.208 32 A C 1.305 178.813 177.584 -0.128 0.000 1.177 32 A CA 0.707 52.623 52.037 -0.203 0.000 0.804 32 A CB 0.293 19.164 19.000 -0.215 0.000 0.823 32 A HN 0.362 nan 8.150 nan 0.000 0.482 33 D N -0.572 119.754 120.400 -0.124 0.000 2.433 33 D HA 0.055 4.693 4.640 -0.003 0.000 0.211 33 D C 0.171 176.416 176.300 -0.092 0.000 1.114 33 D CA -0.047 53.895 54.000 -0.096 0.000 0.837 33 D CB 0.293 41.038 40.800 -0.093 0.000 0.984 33 D HN 0.620 nan 8.370 nan 0.000 0.505 34 E N 1.879 122.024 120.200 -0.093 0.000 2.324 34 E HA 0.050 4.397 4.350 -0.003 0.000 0.271 34 E C -0.327 176.238 176.600 -0.058 0.000 1.028 34 E CA -0.237 56.115 56.400 -0.080 0.000 0.890 34 E CB 0.669 30.326 29.700 -0.071 0.000 1.004 34 E HN -0.133 nan 8.360 nan 0.000 0.431 35 K N 4.529 124.878 120.400 -0.085 0.000 2.383 35 K HA 0.239 4.557 4.320 -0.003 0.000 0.286 35 K C -0.436 176.206 176.600 0.069 0.000 1.051 35 K CA 0.237 56.487 56.287 -0.060 0.000 0.974 35 K CB 0.469 32.797 32.500 -0.287 0.000 0.968 35 K HN 0.414 nan 8.250 nan 0.000 0.475 36 L N 1.228 122.559 121.223 0.181 0.000 2.409 36 L HA 0.265 4.603 4.340 -0.003 0.000 0.255 36 L C -0.650 176.327 176.870 0.180 0.000 1.027 36 L CA -1.243 53.709 54.840 0.186 0.000 0.834 36 L CB 1.923 44.037 42.059 0.092 0.000 1.426 36 L HN 0.531 nan 8.230 nan 0.000 0.411 37 D N 2.220 122.679 120.400 0.099 0.000 2.383 37 D HA 0.131 4.769 4.640 -0.003 0.000 0.252 37 D C -1.723 174.591 176.300 0.023 0.000 1.166 37 D CA -1.568 52.431 54.000 -0.001 0.000 0.879 37 D CB 1.448 42.229 40.800 -0.032 0.000 1.164 37 D HN 0.212 nan 8.370 nan 0.000 0.462 38 P HA 0.081 nan 4.420 nan 0.000 0.235 38 P C 0.515 177.854 177.300 0.064 0.000 1.177 38 P CA 0.763 63.905 63.100 0.069 0.000 0.785 38 P CB 0.171 31.944 31.700 0.121 0.000 0.885 39 A N 0.661 123.506 122.820 0.042 0.000 5.584 39 A HA -0.282 4.036 4.320 -0.003 0.000 0.303 39 A C 1.818 179.446 177.584 0.072 0.000 1.923 39 A CA 1.696 53.754 52.037 0.034 0.000 0.717 39 A CB -2.436 16.562 19.000 -0.004 0.000 1.281 39 A HN 0.180 nan 8.150 nan 0.000 0.379 40 S N 0.009 115.745 115.700 0.060 0.000 2.528 40 S HA -0.025 4.442 4.470 -0.003 0.000 0.244 40 S C 1.588 176.250 174.600 0.104 0.000 0.982 40 S CA 1.389 59.637 58.200 0.081 0.000 0.953 40 S CB -0.721 62.519 63.200 0.068 0.000 0.754 40 S HN 0.508 nan 8.310 nan 0.000 0.529 41 L N 0.677 121.967 121.223 0.112 0.000 2.265 41 L HA -0.100 4.238 4.340 -0.003 0.000 0.215 41 L C 2.421 179.386 176.870 0.159 0.000 1.117 41 L CA 0.897 55.817 54.840 0.133 0.000 0.782 41 L CB -1.212 40.925 42.059 0.130 0.000 0.914 41 L HN 0.272 nan 8.230 nan 0.000 0.441 42 T N -0.170 114.491 114.554 0.178 0.000 2.803 42 T HA -0.199 4.149 4.350 -0.003 0.000 0.269 42 T C 1.817 176.529 174.700 0.021 0.000 1.052 42 T CA 1.243 63.442 62.100 0.165 0.000 1.136 42 T CB -0.122 68.863 68.868 0.195 0.000 0.864 42 T HN 0.361 nan 8.240 nan 0.000 0.467 43 K N 0.539 120.983 120.400 0.074 0.000 2.360 43 K HA 0.032 4.350 4.320 -0.003 0.000 0.201 43 K C 2.002 178.667 176.600 0.110 0.000 1.046 43 K CA 0.727 57.060 56.287 0.076 0.000 0.945 43 K CB -0.330 32.221 32.500 0.085 0.000 0.750 43 K HN 0.409 nan 8.250 nan 0.000 0.464 44 I N 0.569 121.210 120.570 0.119 0.000 2.163 44 I HA -0.305 3.863 4.170 -0.003 0.000 0.243 44 I C 2.500 178.670 176.117 0.089 0.000 1.085 44 I CA 1.029 62.406 61.300 0.130 0.000 1.347 44 I CB -0.190 37.875 38.000 0.109 0.000 1.044 44 I HN 0.171 nan 8.210 nan 0.000 0.408 45 M N 0.637 120.219 119.600 -0.029 0.000 2.159 45 M HA -0.155 4.323 4.480 -0.003 0.000 0.263 45 M C 2.221 178.515 176.300 -0.011 0.000 1.063 45 M CA 2.027 57.248 55.300 -0.131 0.000 1.110 45 M CB -0.735 31.508 32.600 -0.594 0.000 1.374 45 M HN 0.102 nan 8.290 nan 0.000 0.411 46 T N -0.803 113.775 114.554 0.040 0.000 2.746 46 T HA -0.124 4.224 4.350 -0.003 0.000 0.267 46 T C 1.960 176.801 174.700 0.234 0.000 1.039 46 T CA 1.818 64.065 62.100 0.245 0.000 1.142 46 T CB -0.556 68.400 68.868 0.146 0.000 0.866 46 T HN 0.582 nan 8.240 nan 0.000 0.444 47 S N 0.070 115.867 115.700 0.163 0.000 2.406 47 S HA -0.110 4.358 4.470 -0.003 0.000 0.228 47 S C 1.866 176.536 174.600 0.117 0.000 1.020 47 S CA 0.576 58.868 58.200 0.155 0.000 0.965 47 S CB -0.577 62.748 63.200 0.209 0.000 0.798 47 S HN 0.549 nan 8.310 nan 0.000 0.488 48 Y N 1.952 122.248 120.300 -0.006 0.000 2.128 48 Y HA -0.145 4.402 4.550 -0.004 0.000 0.284 48 Y C 2.258 178.048 175.900 -0.184 0.000 1.154 48 Y CA 2.094 60.127 58.100 -0.113 0.000 1.149 48 Y CB -0.538 37.814 38.460 -0.180 0.000 0.976 48 Y HN 0.164 nan 8.280 nan 0.000 0.505 49 V N -1.304 118.598 119.914 -0.020 0.000 2.358 49 V HA -0.273 3.845 4.120 -0.003 0.000 0.246 49 V C 2.309 178.395 176.094 -0.012 0.000 1.047 49 V CA 1.572 63.817 62.300 -0.091 0.000 1.035 49 V CB -0.791 30.916 31.823 -0.193 0.000 0.658 49 V HN 0.312 nan 8.190 nan 0.000 0.452 50 V N 1.139 121.124 119.914 0.118 0.000 2.287 50 V HA -0.228 3.890 4.120 -0.003 0.000 0.248 50 V C 2.698 178.795 176.094 0.004 0.000 1.053 50 V CA 2.295 64.665 62.300 0.115 0.000 1.027 50 V CB -1.541 30.358 31.823 0.126 0.000 0.646 50 V HN 0.614 nan 8.190 nan 0.000 0.447 51 G N -0.987 107.774 108.800 -0.064 0.000 2.469 51 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.219 51 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.219 51 G C 1.504 176.295 174.900 -0.183 0.000 1.150 51 G CA 0.786 45.809 45.100 -0.130 0.000 0.763 51 G HN 0.478 nan 8.290 nan 0.000 0.561 52 Q N 0.252 119.890 119.800 -0.270 0.000 2.123 52 Q HA 0.047 4.384 4.340 -0.003 0.000 0.199 52 Q C 3.007 178.966 176.000 -0.069 0.000 0.966 52 Q CA 1.298 56.972 55.803 -0.215 0.000 0.845 52 Q CB -0.549 28.031 28.738 -0.263 0.000 0.907 52 Q HN 0.471 nan 8.270 nan 0.000 0.439 53 A N 0.737 123.542 122.820 -0.025 0.000 1.930 53 A HA -0.114 4.204 4.320 -0.003 0.000 0.217 53 A C 2.248 179.839 177.584 0.012 0.000 1.175 53 A CA 0.902 52.948 52.037 0.016 0.000 0.627 53 A CB -0.610 18.422 19.000 0.053 0.000 0.815 53 A HN 0.275 nan 8.150 nan 0.000 0.443 54 L N -0.725 120.499 121.223 0.003 0.000 2.005 54 L HA -0.183 4.155 4.340 -0.003 0.000 0.207 54 L C 2.601 179.465 176.870 -0.010 0.000 1.072 54 L CA 1.962 56.804 54.840 0.003 0.000 0.744 54 L CB -0.387 41.671 42.059 -0.003 0.000 0.895 54 L HN 0.413 nan 8.230 nan 0.000 0.433 55 K N 0.301 120.681 120.400 -0.033 0.000 2.152 55 K HA -0.174 4.144 4.320 -0.003 0.000 0.206 55 K C 1.730 178.320 176.600 -0.017 0.000 1.048 55 K CA 1.399 57.665 56.287 -0.034 0.000 0.933 55 K CB -0.070 32.392 32.500 -0.062 0.000 0.721 55 K HN 0.306 nan 8.250 nan 0.000 0.447 56 A N 0.648 123.462 122.820 -0.010 0.000 2.278 56 A HA 0.016 4.334 4.320 -0.003 0.000 0.212 56 A C 0.246 177.833 177.584 0.005 0.000 1.213 56 A CA 0.778 52.816 52.037 0.002 0.000 0.840 56 A CB -0.220 18.786 19.000 0.010 0.000 0.866 56 A HN 0.617 nan 8.150 nan 0.000 0.489 57 D N -1.460 118.943 120.400 0.006 0.000 2.811 57 D HA -0.166 4.472 4.640 -0.003 0.000 0.231 57 D C 1.023 177.332 176.300 0.014 0.000 1.157 57 D CA 1.336 55.343 54.000 0.012 0.000 0.716 57 D CB -0.450 40.356 40.800 0.010 0.000 1.077 57 D HN 0.361 nan 8.370 nan 0.000 0.428 58 K N -0.340 120.067 120.400 0.012 0.000 2.305 58 K HA 0.187 4.505 4.320 -0.003 0.000 0.199 58 K C 1.373 177.980 176.600 0.012 0.000 1.047 58 K CA 0.707 56.995 56.287 0.003 0.000 0.976 58 K CB 0.155 32.649 32.500 -0.009 0.000 0.765 58 K HN 0.690 nan 8.250 nan 0.000 0.474 59 I N -2.520 118.079 120.570 0.048 0.000 2.969 59 I HA 0.439 4.607 4.170 -0.003 0.000 0.307 59 I C -1.230 174.942 176.117 0.092 0.000 1.149 59 I CA -1.184 60.185 61.300 0.116 0.000 1.008 59 I CB 2.394 40.518 38.000 0.206 0.000 1.232 59 I HN -0.284 nan 8.210 nan 0.000 0.435 60 K N 2.889 123.351 120.400 0.104 0.000 2.267 60 K HA 0.519 4.837 4.320 -0.003 0.000 0.246 60 K C 0.422 177.049 176.600 0.045 0.000 0.954 60 K CA -0.823 55.499 56.287 0.059 0.000 0.824 60 K CB 2.754 35.283 32.500 0.048 0.000 1.167 60 K HN 0.605 nan 8.250 nan 0.000 0.431 61 L N 0.769 122.004 121.223 0.020 0.000 2.129 61 L HA -0.224 4.114 4.340 -0.003 0.000 0.212 61 L C 2.051 178.919 176.870 -0.003 0.000 1.087 61 L CA 1.723 56.564 54.840 0.001 0.000 0.757 61 L CB -0.786 41.269 42.059 -0.006 0.000 0.896 61 L HN 0.843 nan 8.230 nan 0.000 0.434 62 T N -4.917 109.640 114.554 0.006 0.000 3.113 62 T HA 0.026 4.374 4.350 -0.003 0.000 0.256 62 T C 0.568 175.264 174.700 -0.006 0.000 1.131 62 T CA -0.347 61.755 62.100 0.003 0.000 1.074 62 T CB -0.382 68.493 68.868 0.011 0.000 0.944 62 T HN 0.065 nan 8.240 nan 0.000 0.516 63 D N 2.235 122.632 120.400 -0.006 0.000 2.443 63 D HA 0.185 4.823 4.640 -0.003 0.000 0.239 63 D C 0.176 176.399 176.300 -0.128 0.000 1.136 63 D CA 0.268 54.250 54.000 -0.029 0.000 0.879 63 D CB 0.444 41.262 40.800 0.031 0.000 1.195 63 D HN 0.138 nan 8.370 nan 0.000 0.443 64 M N 1.588 121.113 119.600 -0.125 0.000 2.209 64 M HA 0.312 4.790 4.480 -0.003 0.000 0.355 64 M C -0.518 175.619 176.300 -0.272 0.000 1.171 64 M CA -0.862 54.348 55.300 -0.149 0.000 1.069 64 M CB 1.443 34.004 32.600 -0.065 0.000 1.622 64 M HN -0.018 nan 8.290 nan 0.000 0.459 65 V N 2.638 122.372 119.914 -0.300 0.000 2.495 65 V HA 0.444 4.562 4.120 -0.003 0.000 0.298 65 V C 0.156 176.162 176.094 -0.146 0.000 1.031 65 V CA -0.673 61.410 62.300 -0.361 0.000 0.871 65 V CB 2.064 33.621 31.823 -0.443 0.000 0.988 65 V HN 0.855 nan 8.190 nan 0.000 0.432 66 T N 4.183 118.692 114.554 -0.075 0.000 2.806 66 T HA 0.419 4.767 4.350 -0.003 0.000 0.290 66 T C -0.079 174.607 174.700 -0.023 0.000 0.966 66 T CA -0.223 61.857 62.100 -0.033 0.000 1.060 66 T CB 1.332 70.198 68.868 -0.005 0.000 0.927 66 T HN 0.371 nan 8.240 nan 0.000 0.485 67 V N 3.604 123.499 119.914 -0.032 0.000 2.461 67 V HA 0.520 4.638 4.120 -0.003 0.000 0.275 67 V C 1.066 177.145 176.094 -0.025 0.000 1.047 67 V CA -0.545 61.738 62.300 -0.028 0.000 0.955 67 V CB 1.077 32.878 31.823 -0.037 0.000 0.988 67 V HN 1.023 nan 8.190 nan 0.000 0.471 68 G N 3.260 112.064 108.800 0.005 0.000 2.528 68 G HA2 0.329 4.287 3.960 -0.003 0.000 0.289 68 G HA3 0.329 4.287 3.960 -0.003 0.000 0.289 68 G C 0.615 175.545 174.900 0.050 0.000 1.192 68 G CA -0.558 44.555 45.100 0.022 0.000 0.921 68 G HN 0.720 nan 8.290 nan 0.000 0.512 69 K N -0.583 119.865 120.400 0.080 0.000 2.103 69 K HA -0.146 4.172 4.320 -0.003 0.000 0.207 69 K C 1.937 178.663 176.600 0.210 0.000 1.048 69 K CA 1.499 57.898 56.287 0.187 0.000 0.930 69 K CB -0.162 32.449 32.500 0.184 0.000 0.716 69 K HN 0.544 nan 8.250 nan 0.000 0.444 70 D N 0.046 120.524 120.400 0.131 0.000 3.866 70 D HA -0.272 4.366 4.640 -0.003 0.000 0.210 70 D C 1.028 177.404 176.300 0.125 0.000 1.279 70 D CA 2.413 56.476 54.000 0.105 0.000 0.868 70 D CB -0.106 40.736 40.800 0.070 0.000 0.938 70 D HN 0.392 nan 8.370 nan 0.000 0.571 71 A N -1.784 121.119 122.820 0.139 0.000 2.564 71 A HA 0.167 4.485 4.320 -0.003 0.000 0.279 71 A C -0.361 177.345 177.584 0.203 0.000 1.232 71 A CA -0.428 51.680 52.037 0.118 0.000 0.950 71 A CB -0.123 18.913 19.000 0.058 0.000 1.138 71 A HN 0.311 nan 8.150 nan 0.000 0.526 72 W N 1.191 122.501 121.300 0.016 0.000 2.357 72 W HA 0.553 5.210 4.660 -0.004 0.000 0.317 72 W C 0.846 177.378 176.519 0.021 0.000 1.101 72 W CA -1.195 56.166 57.345 0.027 0.000 1.380 72 W CB 0.381 29.860 29.460 0.032 0.000 1.266 72 W HN 0.320 nan 8.180 nan 0.000 0.419 73 A N 4.249 127.237 122.820 0.279 0.000 1.859 73 A HA -0.308 4.009 4.320 -0.003 0.000 0.218 73 A C 2.073 179.597 177.584 -0.100 0.000 1.209 73 A CA 3.361 55.433 52.037 0.059 0.000 0.639 73 A CB -1.255 17.792 19.000 0.077 0.000 0.835 73 A HN 0.642 nan 8.150 nan 0.000 0.450 74 T N -0.913 113.500 114.554 -0.234 0.000 2.428 74 T HA -0.033 4.315 4.350 -0.003 0.000 0.248 74 T C 1.970 176.342 174.700 -0.546 0.000 1.284 74 T CA 1.898 63.726 62.100 -0.453 0.000 1.217 74 T CB -1.733 66.764 68.868 -0.618 0.000 0.864 74 T HN 1.115 nan 8.240 nan 0.000 0.402 75 G N 3.111 111.323 108.800 -0.980 0.000 4.050 75 G HA2 -0.405 3.553 3.960 -0.003 0.000 0.235 75 G HA3 -0.405 3.553 3.960 -0.003 0.000 0.235 75 G C 0.653 175.432 174.900 -0.201 0.000 0.872 75 G CA 1.013 45.803 45.100 -0.517 0.000 0.715 75 G HN 0.873 nan 8.290 nan 0.000 1.463 76 N N 1.978 120.643 118.700 -0.059 0.000 1.842 76 N HA -0.084 4.654 4.740 -0.003 0.000 0.297 76 N C -1.199 174.275 175.510 -0.059 0.000 1.344 76 N CA 0.214 53.251 53.050 -0.022 0.000 0.919 76 N CB 0.657 39.162 38.487 0.029 0.000 1.276 76 N HN 0.011 nan 8.380 nan 0.000 0.485 77 P HA -0.090 nan 4.420 nan 0.000 0.218 77 P C 0.815 178.081 177.300 -0.057 0.000 1.148 77 P CA 1.402 64.464 63.100 -0.063 0.000 0.822 77 P CB 0.099 31.771 31.700 -0.047 0.000 0.784 78 A N -0.923 121.870 122.820 -0.045 0.000 2.121 78 A HA -0.105 4.213 4.320 -0.003 0.000 0.218 78 A C 2.050 179.570 177.584 -0.107 0.000 1.154 78 A CA 1.075 53.075 52.037 -0.061 0.000 0.679 78 A CB -1.459 17.519 19.000 -0.036 0.000 0.795 78 A HN 0.156 nan 8.150 nan 0.000 0.458 79 L N -0.817 120.347 121.223 -0.098 0.000 2.240 79 L HA 0.000 4.338 4.340 -0.003 0.000 0.211 79 L C 0.861 177.674 176.870 -0.096 0.000 1.106 79 L CA 0.047 54.817 54.840 -0.117 0.000 0.793 79 L CB -0.254 41.758 42.059 -0.080 0.000 0.927 79 L HN 0.262 nan 8.230 nan 0.000 0.446 80 R N 0.861 121.315 120.500 -0.077 0.000 2.473 80 R HA 0.087 4.425 4.340 -0.003 0.000 0.315 80 R C 1.079 177.353 176.300 -0.044 0.000 0.972 80 R CA 0.862 56.928 56.100 -0.057 0.000 1.047 80 R CB -0.056 30.210 30.300 -0.058 0.000 0.932 80 R HN 0.397 nan 8.270 nan 0.000 0.411 81 G N 1.667 110.453 108.800 -0.024 0.000 2.213 81 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.236 81 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.236 81 G C 0.215 175.098 174.900 -0.029 0.000 0.991 81 G CA 0.254 45.347 45.100 -0.012 0.000 0.629 81 G HN 0.700 nan 8.290 nan 0.000 0.517 82 S N 0.239 115.900 115.700 -0.065 0.000 2.707 82 S HA 0.739 5.207 4.470 -0.003 0.000 0.276 82 S C 0.586 175.123 174.600 -0.105 0.000 1.179 82 S CA 0.565 58.716 58.200 -0.082 0.000 0.992 82 S CB 1.547 64.677 63.200 -0.117 0.000 1.030 82 S HN 1.603 nan 8.310 nan 0.000 0.554 83 S N -0.002 115.643 115.700 -0.092 0.000 2.564 83 S HA 0.596 5.064 4.470 -0.003 0.000 0.278 83 S C -0.381 174.109 174.600 -0.184 0.000 1.333 83 S CA -0.696 57.438 58.200 -0.110 0.000 1.048 83 S CB 0.480 63.653 63.200 -0.045 0.000 0.900 83 S HN 0.867 nan 8.310 nan 0.000 0.505 84 V N 3.435 123.157 119.914 -0.320 0.000 3.000 84 V HA 0.234 4.352 4.120 -0.003 0.000 0.300 84 V C 0.267 176.049 176.094 -0.519 0.000 1.251 84 V CA -0.669 61.375 62.300 -0.428 0.000 0.972 84 V CB 2.256 33.756 31.823 -0.538 0.000 1.065 84 V HN 1.067 nan 8.190 nan 0.000 0.431 85 M N 4.017 123.462 119.600 -0.257 0.000 2.630 85 M HA 0.210 4.688 4.480 -0.003 0.000 0.254 85 M C 0.258 176.631 176.300 0.121 0.000 1.092 85 M CA 1.162 56.421 55.300 -0.068 0.000 1.087 85 M CB -0.154 32.385 32.600 -0.102 0.000 1.453 85 M HN 0.741 nan 8.290 nan 0.000 0.509 86 F N -0.616 119.409 119.950 0.124 0.000 3.023 86 F HA -0.211 4.314 4.527 -0.003 0.000 0.297 86 F C -0.226 175.674 175.800 0.167 0.000 0.858 86 F CA -0.454 57.637 58.000 0.151 0.000 1.222 86 F CB -2.206 36.876 39.000 0.138 0.000 1.263 86 F HN 0.037 nan 8.300 nan 0.000 0.565 87 L N 1.132 122.494 121.223 0.231 0.000 2.426 87 L HA 0.265 4.603 4.340 -0.003 0.000 0.271 87 L C 0.552 177.484 176.870 0.103 0.000 1.169 87 L CA 0.233 55.167 54.840 0.157 0.000 0.836 87 L CB 0.689 42.791 42.059 0.072 0.000 1.112 87 L HN 0.107 nan 8.230 nan 0.000 0.465 88 K N 2.921 123.284 120.400 -0.062 0.000 2.208 88 K HA 0.496 4.814 4.320 -0.003 0.000 0.247 88 K C -2.539 173.804 176.600 -0.429 0.000 0.953 88 K CA -2.095 53.931 56.287 -0.436 0.000 0.837 88 K CB 1.072 33.342 32.500 -0.385 0.000 1.131 88 K HN 0.218 nan 8.250 nan 0.000 0.431 89 P HA -0.123 nan 4.420 nan 0.000 0.263 89 P C 0.730 177.881 177.300 -0.249 0.000 1.175 89 P CA 1.187 64.070 63.100 -0.362 0.000 0.761 89 P CB 0.394 31.844 31.700 -0.417 0.000 0.794 90 G N 1.910 110.627 108.800 -0.137 0.000 2.284 90 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.247 90 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.247 90 G C 0.084 174.942 174.900 -0.070 0.000 1.012 90 G CA -0.030 45.013 45.100 -0.094 0.000 0.618 90 G HN 0.525 nan 8.290 nan 0.000 0.521 91 D N 1.557 121.912 120.400 -0.076 0.000 2.548 91 D HA 0.318 4.956 4.640 -0.003 0.000 0.231 91 D C 0.774 177.066 176.300 -0.014 0.000 1.142 91 D CA 0.873 54.857 54.000 -0.027 0.000 0.866 91 D CB 0.369 41.172 40.800 0.005 0.000 1.190 91 D HN 0.509 nan 8.370 nan 0.000 0.469 92 Q N 0.546 120.349 119.800 0.005 0.000 2.331 92 Q HA 0.572 4.910 4.340 -0.003 0.000 0.267 92 Q C -1.130 174.891 176.000 0.035 0.000 1.006 92 Q CA -0.830 54.972 55.803 -0.002 0.000 0.818 92 Q CB 2.345 31.076 28.738 -0.011 0.000 1.276 92 Q HN 0.156 nan 8.270 nan 0.000 0.450 93 V N 1.502 121.419 119.914 0.005 0.000 2.686 93 V HA 0.292 4.410 4.120 -0.003 0.000 0.306 93 V C -0.020 176.051 176.094 -0.038 0.000 1.065 93 V CA -0.926 61.400 62.300 0.043 0.000 0.894 93 V CB 1.992 33.817 31.823 0.003 0.000 1.004 93 V HN 0.925 nan 8.190 nan 0.000 0.424 94 S N 2.946 118.648 115.700 0.003 0.000 2.573 94 S HA 0.225 4.693 4.470 -0.003 0.000 0.277 94 S C 1.178 175.724 174.600 -0.090 0.000 1.346 94 S CA -0.291 57.883 58.200 -0.043 0.000 1.034 94 S CB 1.382 64.588 63.200 0.010 0.000 0.879 94 S HN 0.497 nan 8.310 nan 0.000 0.528 95 V N 2.810 122.650 119.914 -0.124 0.000 2.324 95 V HA -0.243 3.875 4.120 -0.003 0.000 0.250 95 V C 2.964 179.010 176.094 -0.081 0.000 1.060 95 V CA 2.406 64.640 62.300 -0.110 0.000 1.042 95 V CB -1.836 29.949 31.823 -0.063 0.000 0.650 95 V HN 1.055 nan 8.190 nan 0.000 0.450 96 A N -0.190 122.597 122.820 -0.055 0.000 1.892 96 A HA -0.310 4.008 4.320 -0.003 0.000 0.218 96 A C 2.034 179.561 177.584 -0.096 0.000 1.188 96 A CA 2.377 54.379 52.037 -0.059 0.000 0.631 96 A CB -0.632 18.356 19.000 -0.019 0.000 0.822 96 A HN 0.562 nan 8.150 nan 0.000 0.447 97 D N -0.308 120.070 120.400 -0.036 0.000 2.103 97 D HA -0.034 4.604 4.640 -0.003 0.000 0.199 97 D C 2.045 178.237 176.300 -0.181 0.000 0.978 97 D CA 0.860 54.863 54.000 0.005 0.000 0.829 97 D CB -0.361 40.532 40.800 0.157 0.000 0.981 97 D HN 0.432 nan 8.370 nan 0.000 0.464 98 L N 1.048 122.160 121.223 -0.184 0.000 2.013 98 L HA -0.197 4.141 4.340 -0.003 0.000 0.212 98 L C 2.320 179.068 176.870 -0.203 0.000 1.073 98 L CA 1.120 55.841 54.840 -0.198 0.000 0.753 98 L CB -0.523 41.440 42.059 -0.159 0.000 0.890 98 L HN 0.125 nan 8.230 nan 0.000 0.432 99 N N 0.393 118.979 118.700 -0.189 0.000 2.120 99 N HA -0.222 4.515 4.740 -0.003 0.000 0.188 99 N C 1.832 177.165 175.510 -0.296 0.000 1.024 99 N CA 1.354 54.293 53.050 -0.185 0.000 0.852 99 N CB 0.101 38.509 38.487 -0.133 0.000 1.003 99 N HN 0.346 nan 8.380 nan 0.000 0.424 100 K N -0.074 120.047 120.400 -0.464 0.000 2.097 100 K HA -0.065 4.253 4.320 -0.003 0.000 0.206 100 K C 2.076 178.235 176.600 -0.735 0.000 1.049 100 K CA 1.106 56.928 56.287 -0.774 0.000 0.933 100 K CB -0.253 31.416 32.500 -1.386 0.000 0.717 100 K HN 0.252 nan 8.250 nan 0.000 0.442 101 G N 0.944 109.434 108.800 -0.516 0.000 2.418 101 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.217 101 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.217 101 G C 1.568 176.389 174.900 -0.131 0.000 1.158 101 G CA 0.679 45.684 45.100 -0.159 0.000 0.771 101 G HN 0.081 nan 8.290 nan 0.000 0.545 102 V N 1.007 120.825 119.914 -0.160 0.000 2.261 102 V HA -0.156 3.962 4.120 -0.003 0.000 0.246 102 V C 2.750 178.774 176.094 -0.117 0.000 1.047 102 V CA 1.742 63.977 62.300 -0.108 0.000 1.015 102 V CB -0.347 31.422 31.823 -0.090 0.000 0.642 102 V HN 0.384 nan 8.190 nan 0.000 0.446 103 I N -1.023 119.416 120.570 -0.217 0.000 2.400 103 I HA -0.109 4.059 4.170 -0.003 0.000 0.248 103 I C 2.121 178.088 176.117 -0.250 0.000 1.109 103 I CA 1.479 62.581 61.300 -0.330 0.000 1.425 103 I CB -0.076 37.583 38.000 -0.568 0.000 1.094 103 I HN 0.215 nan 8.210 nan 0.000 0.425 104 I N -0.083 120.358 120.570 -0.215 0.000 2.429 104 I HA -0.146 4.022 4.170 -0.003 0.000 0.247 104 I C 2.075 178.207 176.117 0.025 0.000 1.099 104 I CA 0.930 62.175 61.300 -0.092 0.000 1.422 104 I CB -0.116 37.837 38.000 -0.079 0.000 1.112 104 I HN 0.175 nan 8.210 nan 0.000 0.430 105 Q N 0.063 119.889 119.800 0.044 0.000 2.384 105 Q HA 0.161 4.499 4.340 -0.003 0.000 0.207 105 Q C 0.388 176.414 176.000 0.044 0.000 0.904 105 Q CA 0.176 56.032 55.803 0.089 0.000 0.933 105 Q CB 0.702 29.523 28.738 0.139 0.000 1.077 105 Q HN 0.268 nan 8.270 nan 0.000 0.522 106 S N 0.813 116.522 115.700 0.014 0.000 3.614 106 S HA -0.140 4.328 4.470 -0.003 0.000 0.360 106 S C 0.437 175.031 174.600 -0.009 0.000 1.023 106 S CA 0.246 58.453 58.200 0.011 0.000 1.114 106 S CB -1.485 61.737 63.200 0.037 0.000 0.907 106 S HN 0.692 nan 8.310 nan 0.000 0.470 107 G N 1.186 109.970 108.800 -0.026 0.000 2.298 107 G HA2 0.216 4.174 3.960 -0.003 0.000 0.263 107 G HA3 0.216 4.174 3.960 -0.003 0.000 0.263 107 G C 0.823 175.693 174.900 -0.049 0.000 1.229 107 G CA -0.407 44.660 45.100 -0.057 0.000 0.976 107 G HN 0.467 nan 8.290 nan 0.000 0.459 108 N N 2.192 120.854 118.700 -0.064 0.000 2.244 108 N HA -0.121 4.617 4.740 -0.003 0.000 0.183 108 N C 1.856 177.365 175.510 -0.000 0.000 1.016 108 N CA 1.448 54.473 53.050 -0.041 0.000 0.866 108 N CB 0.086 38.474 38.487 -0.165 0.000 0.980 108 N HN 0.748 nan 8.380 nan 0.000 0.430 109 D N 0.941 121.317 120.400 -0.041 0.000 2.149 109 D HA -0.038 4.599 4.640 -0.003 0.000 0.201 109 D C 1.739 178.021 176.300 -0.031 0.000 0.972 109 D CA 1.015 55.007 54.000 -0.013 0.000 0.835 109 D CB -0.634 40.161 40.800 -0.009 0.000 0.966 109 D HN 0.111 nan 8.370 nan 0.000 0.476 110 A N 0.613 123.393 122.820 -0.066 0.000 1.940 110 A HA -0.190 4.128 4.320 -0.003 0.000 0.219 110 A C 2.571 180.097 177.584 -0.097 0.000 1.176 110 A CA 1.684 53.663 52.037 -0.096 0.000 0.631 110 A CB -1.194 17.736 19.000 -0.118 0.000 0.814 110 A HN 0.465 nan 8.150 nan 0.000 0.446 111 C N -0.827 118.429 119.300 -0.073 0.000 2.413 111 C HA -0.109 4.349 4.460 -0.003 0.000 0.276 111 C C 2.566 177.445 174.990 -0.186 0.000 1.236 111 C CA 1.051 59.997 59.018 -0.120 0.000 1.735 111 C CB -1.371 26.345 27.740 -0.040 0.000 2.031 111 C HN 0.641 nan 8.230 nan 0.000 0.474 112 I N 1.317 121.838 120.570 -0.081 0.000 2.202 112 I HA -0.180 3.988 4.170 -0.003 0.000 0.242 112 I C 2.772 178.833 176.117 -0.093 0.000 1.091 112 I CA 1.564 62.814 61.300 -0.084 0.000 1.368 112 I CB -0.586 37.425 38.000 0.019 0.000 1.058 112 I HN 0.267 nan 8.210 nan 0.000 0.410 113 A N 0.472 123.254 122.820 -0.063 0.000 1.908 113 A HA -0.216 4.102 4.320 -0.003 0.000 0.218 113 A C 2.221 179.777 177.584 -0.046 0.000 1.181 113 A CA 1.629 53.639 52.037 -0.045 0.000 0.627 113 A CB -0.718 18.250 19.000 -0.054 0.000 0.818 113 A HN 0.361 nan 8.150 nan 0.000 0.445 114 L N -0.695 120.468 121.223 -0.099 0.000 2.131 114 L HA 0.124 4.462 4.340 -0.003 0.000 0.206 114 L C 2.738 179.518 176.870 -0.151 0.000 1.087 114 L CA 1.685 56.480 54.840 -0.074 0.000 0.767 114 L CB -0.964 41.032 42.059 -0.106 0.000 0.917 114 L HN 0.356 nan 8.230 nan 0.000 0.441 115 A N -0.565 121.988 122.820 -0.444 0.000 1.892 115 A HA -0.265 4.053 4.320 -0.003 0.000 0.218 115 A C 2.007 179.509 177.584 -0.136 0.000 1.188 115 A CA 2.154 53.777 52.037 -0.690 0.000 0.631 115 A CB -0.867 17.630 19.000 -0.838 0.000 0.822 115 A HN 0.477 nan 8.150 nan 0.000 0.447 116 D N -2.181 118.183 120.400 -0.060 0.000 2.178 116 D HA -0.123 4.515 4.640 -0.003 0.000 0.201 116 D C 1.636 177.991 176.300 0.091 0.000 0.980 116 D CA 1.341 55.361 54.000 0.033 0.000 0.842 116 D CB -0.335 40.489 40.800 0.040 0.000 0.948 116 D HN 0.619 nan 8.370 nan 0.000 0.472 117 Y N 0.986 121.274 120.300 -0.020 0.000 2.184 117 Y HA -0.129 4.419 4.550 -0.003 0.000 0.290 117 Y C 2.171 178.097 175.900 0.043 0.000 1.129 117 Y CA 0.933 59.037 58.100 0.005 0.000 1.144 117 Y CB -0.307 38.146 38.460 -0.010 0.000 0.995 117 Y HN -0.216 nan 8.280 nan 0.000 0.513 118 V N -0.239 119.711 119.914 0.059 0.000 2.358 118 V HA -0.220 3.898 4.120 -0.003 0.000 0.246 118 V C 2.138 178.261 176.094 0.048 0.000 1.047 118 V CA 2.048 64.381 62.300 0.055 0.000 1.035 118 V CB -0.977 31.023 31.823 0.295 0.000 0.658 118 V HN 0.524 nan 8.190 nan 0.000 0.452 119 A N -2.450 120.451 122.820 0.134 0.000 2.456 119 A HA 0.539 4.857 4.320 -0.003 0.000 0.237 119 A C 1.757 179.381 177.584 0.067 0.000 1.217 119 A CA 1.149 53.262 52.037 0.126 0.000 0.962 119 A CB 0.765 19.919 19.000 0.255 0.000 1.079 119 A HN 0.963 nan 8.150 nan 0.000 0.536 120 G N -0.490 108.337 108.800 0.044 0.000 2.358 120 G HA2 -0.117 3.841 3.960 -0.003 0.000 0.224 120 G HA3 -0.117 3.841 3.960 -0.003 0.000 0.224 120 G C 0.431 175.359 174.900 0.047 0.000 1.073 120 G CA 0.581 45.700 45.100 0.031 0.000 0.635 120 G HN 2.129 nan 8.290 nan 0.000 0.509 121 S N -1.488 114.252 115.700 0.067 0.000 2.615 121 S HA 0.595 5.063 4.470 -0.003 0.000 0.268 121 S C 0.368 175.015 174.600 0.079 0.000 1.146 121 S CA 0.415 58.649 58.200 0.058 0.000 0.818 121 S CB 1.244 64.474 63.200 0.050 0.000 1.111 121 S HN 0.258 nan 8.310 nan 0.000 0.465 122 Q N 0.722 120.551 119.800 0.049 0.000 2.050 122 Q HA -0.137 4.201 4.340 -0.003 0.000 0.202 122 Q C 1.887 177.948 176.000 0.101 0.000 0.980 122 Q CA 1.888 57.720 55.803 0.049 0.000 0.840 122 Q CB -0.270 28.467 28.738 -0.001 0.000 0.898 122 Q HN 0.863 nan 8.270 nan 0.000 0.424 123 E N 0.297 120.541 120.200 0.073 0.000 2.070 123 E HA -0.214 4.134 4.350 -0.003 0.000 0.197 123 E C 1.945 178.594 176.600 0.081 0.000 1.004 123 E CA 1.516 57.959 56.400 0.070 0.000 0.805 123 E CB 0.076 29.806 29.700 0.049 0.000 0.744 123 E HN 0.187 nan 8.360 nan 0.000 0.451 124 S N 0.020 115.771 115.700 0.085 0.000 2.368 124 S HA -0.149 4.319 4.470 -0.003 0.000 0.225 124 S C 1.525 176.186 174.600 0.102 0.000 1.030 124 S CA 1.117 59.361 58.200 0.075 0.000 0.999 124 S CB -0.457 62.782 63.200 0.064 0.000 0.844 124 S HN 0.368 nan 8.310 nan 0.000 0.459 125 F N 2.054 122.007 119.950 0.006 0.000 2.102 125 F HA -0.098 4.427 4.527 -0.003 0.000 0.298 125 F C 1.869 177.678 175.800 0.014 0.000 1.105 125 F CA 1.193 59.199 58.000 0.010 0.000 1.239 125 F CB -0.341 38.658 39.000 -0.002 0.000 0.991 125 F HN 0.095 nan 8.300 nan 0.000 0.474 126 I N 0.165 120.860 120.570 0.208 0.000 2.264 126 I HA -0.288 3.880 4.170 -0.003 0.000 0.248 126 I C 2.762 178.909 176.117 0.051 0.000 1.111 126 I CA 1.451 62.825 61.300 0.123 0.000 1.382 126 I CB -1.283 36.793 38.000 0.126 0.000 1.060 126 I HN 0.298 nan 8.210 nan 0.000 0.418 127 G N 0.848 109.665 108.800 0.028 0.000 2.469 127 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.219 127 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.219 127 G C 1.565 176.432 174.900 -0.055 0.000 1.150 127 G CA 0.694 45.792 45.100 -0.004 0.000 0.763 127 G HN 0.187 nan 8.290 nan 0.000 0.561 128 L N 0.159 121.308 121.223 -0.122 0.000 2.072 128 L HA 0.194 4.532 4.340 -0.003 0.000 0.205 128 L C 3.027 179.835 176.870 -0.103 0.000 1.079 128 L CA 1.215 55.946 54.840 -0.182 0.000 0.752 128 L CB -0.619 41.272 42.059 -0.280 0.000 0.906 128 L HN 0.244 nan 8.230 nan 0.000 0.436 129 M N -0.910 118.606 119.600 -0.140 0.000 2.080 129 M HA -0.237 4.241 4.480 -0.003 0.000 0.260 129 M C 1.811 178.212 176.300 0.170 0.000 1.068 129 M CA 1.600 56.878 55.300 -0.037 0.000 1.109 129 M CB -0.497 32.020 32.600 -0.138 0.000 1.342 129 M HN 0.271 nan 8.290 nan 0.000 0.405 130 N N 0.242 119.040 118.700 0.163 0.000 2.331 130 N HA -0.050 4.688 4.740 -0.003 0.000 0.180 130 N C 1.784 177.331 175.510 0.061 0.000 1.019 130 N CA 1.386 54.533 53.050 0.163 0.000 0.881 130 N CB -0.487 38.072 38.487 0.121 0.000 0.972 130 N HN 0.449 nan 8.380 nan 0.000 0.435 131 G N 0.027 108.811 108.800 -0.026 0.000 2.418 131 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.217 131 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.217 131 G C 1.168 175.996 174.900 -0.119 0.000 1.158 131 G CA 0.530 45.555 45.100 -0.126 0.000 0.771 131 G HN 0.285 nan 8.290 nan 0.000 0.545 132 Y N 1.136 121.443 120.300 0.011 0.000 2.314 132 Y HA 0.207 4.755 4.550 -0.003 0.000 0.293 132 Y C 3.049 178.936 175.900 -0.022 0.000 1.129 132 Y CA 0.320 58.417 58.100 -0.004 0.000 1.201 132 Y CB -0.375 38.082 38.460 -0.004 0.000 0.999 132 Y HN 0.259 nan 8.280 nan 0.000 0.541 133 A N 0.370 123.299 122.820 0.183 0.000 1.908 133 A HA -0.206 4.112 4.320 -0.003 0.000 0.218 133 A C 2.159 179.777 177.584 0.057 0.000 1.181 133 A CA 1.800 53.921 52.037 0.139 0.000 0.627 133 A CB -0.354 18.753 19.000 0.178 0.000 0.818 133 A HN 0.163 nan 8.150 nan 0.000 0.445 134 K N 0.095 120.519 120.400 0.039 0.000 2.057 134 K HA -0.066 4.252 4.320 -0.003 0.000 0.206 134 K C 1.863 178.470 176.600 0.012 0.000 1.050 134 K CA 1.680 57.973 56.287 0.010 0.000 0.935 134 K CB -0.571 31.925 32.500 -0.006 0.000 0.715 134 K HN 0.604 nan 8.250 nan 0.000 0.439 135 K N 0.724 121.139 120.400 0.025 0.000 2.147 135 K HA -0.020 4.298 4.320 -0.003 0.000 0.205 135 K C 1.543 178.169 176.600 0.043 0.000 1.049 135 K CA 0.922 57.233 56.287 0.040 0.000 0.936 135 K CB 0.020 32.569 32.500 0.083 0.000 0.722 135 K HN 0.042 nan 8.250 nan 0.000 0.446 136 L N -0.328 120.916 121.223 0.035 0.000 2.592 136 L HA 0.173 4.511 4.340 -0.003 0.000 0.227 136 L C 0.841 177.701 176.870 -0.017 0.000 1.127 136 L CA 0.300 55.137 54.840 -0.005 0.000 0.884 136 L CB 0.303 42.322 42.059 -0.066 0.000 1.065 136 L HN 0.454 nan 8.230 nan 0.000 0.457 137 G N 0.730 109.524 108.800 -0.009 0.000 2.176 137 G HA2 -0.248 3.709 3.960 -0.003 0.000 0.252 137 G HA3 -0.248 3.709 3.960 -0.003 0.000 0.252 137 G C -0.034 174.852 174.900 -0.024 0.000 1.024 137 G CA -0.372 44.717 45.100 -0.018 0.000 0.755 137 G HN 0.111 nan 8.290 nan 0.000 0.507 138 L N 2.236 123.448 121.223 -0.018 0.000 2.423 138 L HA 0.309 4.647 4.340 -0.003 0.000 0.249 138 L C 2.181 179.028 176.870 -0.038 0.000 1.276 138 L CA 1.036 55.862 54.840 -0.024 0.000 1.199 138 L CB -0.580 41.476 42.059 -0.004 0.000 1.407 138 L HN 0.473 nan 8.230 nan 0.000 0.410 139 T N -3.125 111.405 114.554 -0.041 0.000 2.995 139 T HA -0.048 4.300 4.350 -0.003 0.000 0.269 139 T C 1.111 175.777 174.700 -0.056 0.000 1.091 139 T CA 0.745 62.819 62.100 -0.044 0.000 1.128 139 T CB 0.003 68.846 68.868 -0.042 0.000 0.891 139 T HN 0.320 nan 8.240 nan 0.000 0.492 140 N N 1.378 120.040 118.700 -0.064 0.000 2.389 140 N HA 0.217 4.955 4.740 -0.003 0.000 0.260 140 N C -0.867 174.594 175.510 -0.082 0.000 1.191 140 N CA -0.011 52.995 53.050 -0.074 0.000 0.885 140 N CB 1.109 39.552 38.487 -0.075 0.000 1.162 140 N HN 0.371 nan 8.380 nan 0.000 0.512 141 T N 0.520 115.006 114.554 -0.113 0.000 2.824 141 T HA 0.495 4.843 4.350 -0.003 0.000 0.282 141 T C -0.089 174.440 174.700 -0.285 0.000 0.993 141 T CA -0.481 61.483 62.100 -0.227 0.000 0.967 141 T CB 1.924 70.621 68.868 -0.284 0.000 0.960 141 T HN 0.116 nan 8.240 nan 0.000 0.441 142 T N 0.726 115.072 114.554 -0.346 0.000 2.928 142 T HA 0.690 5.038 4.350 -0.003 0.000 0.296 142 T C -0.908 173.552 174.700 -0.399 0.000 1.000 142 T CA -0.747 61.187 62.100 -0.277 0.000 0.989 142 T CB 0.435 69.276 68.868 -0.044 0.000 1.005 142 T HN 0.254 nan 8.240 nan 0.000 0.442 143 F N 2.111 122.081 119.950 0.035 0.000 2.404 143 F HA 0.485 5.010 4.527 -0.004 0.000 0.339 143 F C 1.493 177.301 175.800 0.013 0.000 1.105 143 F CA -0.826 57.187 58.000 0.022 0.000 1.087 143 F CB 1.753 40.775 39.000 0.037 0.000 1.143 143 F HN 0.490 nan 8.300 nan 0.000 0.491 144 Q N 0.822 120.725 119.800 0.172 0.000 2.214 144 Q HA 0.158 4.496 4.340 -0.003 0.000 0.229 144 Q C 0.065 176.106 176.000 0.068 0.000 0.835 144 Q CA 0.261 56.118 55.803 0.090 0.000 0.953 144 Q CB 1.180 29.938 28.738 0.033 0.000 1.131 144 Q HN 0.818 nan 8.270 nan 0.000 0.501 145 T N -3.085 111.508 114.554 0.066 0.000 2.864 145 T HA 0.359 4.707 4.350 -0.003 0.000 0.299 145 T C 0.832 175.447 174.700 -0.141 0.000 1.166 145 T CA -0.383 61.661 62.100 -0.094 0.000 1.007 145 T CB 1.543 70.349 68.868 -0.103 0.000 1.219 145 T HN -0.135 nan 8.240 nan 0.000 0.506 146 V N -0.415 119.283 119.914 -0.360 0.000 3.461 146 V HA 0.167 4.285 4.120 -0.003 0.000 0.267 146 V C 1.201 177.170 176.094 -0.207 0.000 1.186 146 V CA 1.626 63.788 62.300 -0.229 0.000 1.154 146 V CB -1.760 29.884 31.823 -0.299 0.000 0.802 146 V HN 1.094 nan 8.190 nan 0.000 0.474 147 H N -1.506 117.572 119.070 0.014 0.000 3.622 147 H HA 0.557 5.111 4.556 -0.003 0.000 0.259 147 H C 1.594 176.936 175.328 0.023 0.000 1.145 147 H CA -0.562 55.486 56.048 0.001 0.000 1.178 147 H CB -0.013 29.736 29.762 -0.020 0.000 1.542 147 H HN 0.515 nan 8.280 nan 0.000 0.586 148 G N 1.083 110.059 108.800 0.294 0.000 2.148 148 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.254 148 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.254 148 G C 0.075 175.084 174.900 0.182 0.000 0.981 148 G CA 0.267 45.494 45.100 0.212 0.000 0.670 148 G HN 0.396 nan 8.290 nan 0.000 0.528 149 L N 0.914 122.305 121.223 0.280 0.000 2.483 149 L HA 0.204 4.542 4.340 -0.003 0.000 0.276 149 L C 1.090 178.000 176.870 0.067 0.000 1.213 149 L CA -0.197 54.670 54.840 0.045 0.000 0.843 149 L CB 0.413 42.354 42.059 -0.197 0.000 1.107 149 L HN 0.316 nan 8.230 nan 0.000 0.487 150 D N 1.593 121.994 120.400 0.001 0.000 2.424 150 D HA 0.359 4.997 4.640 -0.003 0.000 0.244 150 D C -0.759 175.534 176.300 -0.013 0.000 1.134 150 D CA 0.029 54.017 54.000 -0.021 0.000 0.881 150 D CB 1.244 42.021 40.800 -0.038 0.000 1.191 150 D HN 0.574 nan 8.370 nan 0.000 0.445 151 A N 4.097 126.887 122.820 -0.049 0.000 2.549 151 A HA 0.495 4.813 4.320 -0.003 0.000 0.297 151 A C -2.119 175.403 177.584 -0.103 0.000 1.061 151 A CA -1.004 51.007 52.037 -0.043 0.000 0.690 151 A CB 1.618 20.614 19.000 -0.007 0.000 1.287 151 A HN 0.390 nan 8.150 nan 0.000 0.402 152 P HA -0.081 nan 4.420 nan 0.000 0.212 152 P C 1.160 178.399 177.300 -0.101 0.000 1.178 152 P CA 2.107 65.176 63.100 -0.052 0.000 0.915 152 P CB 0.219 31.920 31.700 0.001 0.000 0.788 153 G N -0.618 108.146 108.800 -0.061 0.000 3.782 153 G HA2 0.131 4.089 3.960 -0.003 0.000 0.288 153 G HA3 0.131 4.089 3.960 -0.003 0.000 0.288 153 G C -0.250 174.585 174.900 -0.109 0.000 1.300 153 G CA -0.030 45.088 45.100 0.030 0.000 1.261 153 G HN 0.255 nan 8.290 nan 0.000 0.591 154 Q N 0.333 119.779 119.800 -0.590 0.000 2.325 154 Q HA 0.693 5.031 4.340 -0.003 0.000 0.270 154 Q C -1.576 173.866 176.000 -0.930 0.000 1.020 154 Q CA -0.685 54.825 55.803 -0.488 0.000 0.785 154 Q CB 1.316 29.890 28.738 -0.273 0.000 1.259 154 Q HN 0.151 nan 8.270 nan 0.000 0.452 155 F N 0.481 120.361 119.950 -0.117 0.000 2.693 155 F HA 0.606 5.131 4.527 -0.003 0.000 0.309 155 F C -0.138 175.552 175.800 -0.183 0.000 1.129 155 F CA -0.669 57.265 58.000 -0.110 0.000 0.948 155 F CB 2.239 41.184 39.000 -0.091 0.000 1.315 155 F HN 0.509 nan 8.300 nan 0.000 0.447 156 S N -0.437 115.307 115.700 0.073 0.000 2.880 156 S HA 0.879 5.347 4.470 -0.003 0.000 0.308 156 S C -1.110 173.505 174.600 0.024 0.000 1.195 156 S CA 0.035 58.227 58.200 -0.014 0.000 0.866 156 S CB 1.686 64.863 63.200 -0.038 0.000 1.254 156 S HN 0.970 nan 8.310 nan 0.000 0.571 157 T N -1.500 113.055 114.554 0.001 0.000 2.865 157 T HA 0.763 5.111 4.350 -0.003 0.000 0.294 157 T C 1.078 175.778 174.700 0.000 0.000 1.119 157 T CA -0.085 62.011 62.100 -0.007 0.000 1.007 157 T CB 0.972 69.817 68.868 -0.037 0.000 1.225 157 T HN 0.944 nan 8.240 nan 0.000 0.515 158 A N 0.746 123.559 122.820 -0.011 0.000 1.902 158 A HA -0.043 4.275 4.320 -0.003 0.000 0.217 158 A C 2.378 179.957 177.584 -0.008 0.000 1.181 158 A CA 1.835 53.873 52.037 0.001 0.000 0.623 158 A CB -0.897 18.099 19.000 -0.007 0.000 0.818 158 A HN 0.917 nan 8.150 nan 0.000 0.443 159 R N -0.551 119.927 120.500 -0.036 0.000 2.081 159 R HA -0.166 4.172 4.340 -0.003 0.000 0.235 159 R C 1.260 177.547 176.300 -0.022 0.000 1.131 159 R CA 1.846 57.924 56.100 -0.037 0.000 0.960 159 R CB -0.312 29.954 30.300 -0.057 0.000 0.856 159 R HN 0.420 nan 8.270 nan 0.000 0.436 160 D N -0.139 120.249 120.400 -0.019 0.000 2.183 160 D HA -0.116 4.522 4.640 -0.003 0.000 0.203 160 D C 1.835 178.143 176.300 0.013 0.000 0.969 160 D CA 0.913 54.906 54.000 -0.011 0.000 0.842 160 D CB 0.043 40.831 40.800 -0.019 0.000 0.957 160 D HN 0.211 nan 8.370 nan 0.000 0.484 161 M N 0.205 119.822 119.600 0.029 0.000 2.254 161 M HA 0.025 4.503 4.480 -0.003 0.000 0.265 161 M C 2.181 178.505 176.300 0.040 0.000 1.066 161 M CA 0.517 55.850 55.300 0.054 0.000 1.123 161 M CB -0.684 31.959 32.600 0.071 0.000 1.388 161 M HN -0.040 nan 8.290 nan 0.000 0.425 162 A N 0.618 123.454 122.820 0.028 0.000 1.877 162 A HA -0.129 4.189 4.320 -0.003 0.000 0.216 162 A C 2.229 179.818 177.584 0.009 0.000 1.186 162 A CA 1.259 53.310 52.037 0.023 0.000 0.620 162 A CB -0.915 18.095 19.000 0.017 0.000 0.822 162 A HN 0.455 nan 8.150 nan 0.000 0.443 163 L N -1.055 120.164 121.223 -0.008 0.000 2.083 163 L HA -0.178 4.160 4.340 -0.003 0.000 0.209 163 L C 2.586 179.436 176.870 -0.033 0.000 1.083 163 L CA 1.273 56.097 54.840 -0.025 0.000 0.752 163 L CB -0.512 41.527 42.059 -0.034 0.000 0.899 163 L HN 0.508 nan 8.230 nan 0.000 0.433 164 L N 0.047 121.254 121.223 -0.026 0.000 2.072 164 L HA 0.004 4.342 4.340 -0.003 0.000 0.205 164 L C 2.361 179.211 176.870 -0.033 0.000 1.079 164 L CA 2.050 56.855 54.840 -0.058 0.000 0.752 164 L CB -1.090 40.963 42.059 -0.011 0.000 0.906 164 L HN 0.087 nan 8.230 nan 0.000 0.436 165 G N -0.360 108.440 108.800 0.001 0.000 2.440 165 G HA2 -0.372 3.586 3.960 -0.003 0.000 0.218 165 G HA3 -0.372 3.586 3.960 -0.003 0.000 0.218 165 G C 1.685 176.575 174.900 -0.018 0.000 1.154 165 G CA 0.975 46.069 45.100 -0.010 0.000 0.767 165 G HN 0.522 nan 8.290 nan 0.000 0.552 166 K N 0.675 121.096 120.400 0.035 0.000 2.097 166 K HA 0.089 4.407 4.320 -0.003 0.000 0.206 166 K C 2.679 179.366 176.600 0.145 0.000 1.049 166 K CA 1.382 57.746 56.287 0.128 0.000 0.933 166 K CB -0.347 32.193 32.500 0.067 0.000 0.717 166 K HN 0.195 nan 8.250 nan 0.000 0.442 167 A N 1.883 124.746 122.820 0.072 0.000 1.930 167 A HA -0.111 4.207 4.320 -0.003 0.000 0.217 167 A C 2.141 179.900 177.584 0.291 0.000 1.175 167 A CA 1.100 53.223 52.037 0.143 0.000 0.627 167 A CB -0.622 18.360 19.000 -0.029 0.000 0.815 167 A HN 0.438 nan 8.150 nan 0.000 0.443 168 L N -0.262 121.088 121.223 0.212 0.000 2.017 168 L HA -0.182 4.156 4.340 -0.003 0.000 0.208 168 L C 2.407 179.315 176.870 0.064 0.000 1.073 168 L CA 2.058 57.030 54.840 0.221 0.000 0.745 168 L CB -0.497 41.626 42.059 0.108 0.000 0.894 168 L HN 0.441 nan 8.230 nan 0.000 0.432 169 I N -0.779 119.727 120.570 -0.107 0.000 2.208 169 I HA -0.371 3.797 4.170 -0.003 0.000 0.245 169 I C 2.677 178.810 176.117 0.028 0.000 1.097 169 I CA 1.511 62.641 61.300 -0.284 0.000 1.363 169 I CB -0.574 37.056 38.000 -0.616 0.000 1.051 169 I HN 0.420 nan 8.210 nan 0.000 0.413 170 H N 0.635 119.787 119.070 0.138 0.000 2.372 170 H HA -0.112 4.442 4.556 -0.004 0.000 0.301 170 H C 1.354 176.742 175.328 0.100 0.000 1.065 170 H CA 1.680 57.837 56.048 0.181 0.000 1.364 170 H CB 0.285 30.140 29.762 0.155 0.000 1.406 170 H HN 0.275 nan 8.280 nan 0.000 0.521 171 D N 0.379 120.857 120.400 0.131 0.000 2.262 171 D HA -0.018 4.620 4.640 -0.003 0.000 0.212 171 D C 0.925 177.181 176.300 -0.074 0.000 0.964 171 D CA 0.955 54.994 54.000 0.066 0.000 0.875 171 D CB 0.587 41.506 40.800 0.198 0.000 0.996 171 D HN 0.320 nan 8.370 nan 0.000 0.497 172 V N -1.293 118.581 119.914 -0.067 0.000 2.405 172 V HA 0.330 4.448 4.120 -0.003 0.000 0.253 172 V C -2.278 173.816 176.094 -0.000 0.000 0.963 172 V CA -1.243 61.002 62.300 -0.092 0.000 1.003 172 V CB 1.501 33.200 31.823 -0.207 0.000 1.251 172 V HN -0.201 nan 8.190 nan 0.000 0.520 173 P HA -0.089 nan 4.420 nan 0.000 0.220 173 P C 1.288 178.636 177.300 0.080 0.000 1.148 173 P CA 1.309 64.448 63.100 0.066 0.000 0.803 173 P CB 0.542 32.252 31.700 0.017 0.000 0.782 174 E N -0.040 120.179 120.200 0.030 0.000 2.150 174 E HA -0.185 4.163 4.350 -0.003 0.000 0.193 174 E C 2.019 178.638 176.600 0.031 0.000 0.985 174 E CA 0.810 57.221 56.400 0.018 0.000 0.814 174 E CB -0.162 29.535 29.700 -0.005 0.000 0.752 174 E HN 0.235 nan 8.360 nan 0.000 0.466 175 E N 0.381 120.613 120.200 0.054 0.000 2.072 175 E HA -0.184 4.164 4.350 -0.003 0.000 0.190 175 E C 1.729 178.465 176.600 0.227 0.000 0.982 175 E CA 0.725 57.185 56.400 0.101 0.000 0.803 175 E CB -0.257 29.491 29.700 0.081 0.000 0.755 175 E HN 0.249 nan 8.360 nan 0.000 0.453 176 Y N 0.574 120.918 120.300 0.074 0.000 2.207 176 Y HA -0.197 4.351 4.550 -0.003 0.000 0.287 176 Y C 2.012 177.989 175.900 0.129 0.000 1.156 176 Y CA 1.621 59.750 58.100 0.049 0.000 1.182 176 Y CB -0.778 37.651 38.460 -0.052 0.000 0.979 176 Y HN 0.118 nan 8.280 nan 0.000 0.521 177 A N 0.319 123.097 122.820 -0.070 0.000 1.986 177 A HA -0.208 4.110 4.320 -0.003 0.000 0.220 177 A C 2.256 179.742 177.584 -0.163 0.000 1.171 177 A CA 2.050 54.003 52.037 -0.140 0.000 0.640 177 A CB -1.210 17.763 19.000 -0.045 0.000 0.811 177 A HN 0.587 nan 8.150 nan 0.000 0.451 178 I N -1.422 119.083 120.570 -0.107 0.000 2.546 178 I HA -0.197 3.971 4.170 -0.003 0.000 0.255 178 I C 1.935 177.910 176.117 -0.237 0.000 1.163 178 I CA 1.057 62.256 61.300 -0.168 0.000 1.457 178 I CB -0.531 37.355 38.000 -0.190 0.000 1.092 178 I HN 0.355 nan 8.210 nan 0.000 0.434 179 H N 0.557 119.459 119.070 -0.279 0.000 2.545 179 H HA -0.060 4.494 4.556 -0.003 0.000 0.282 179 H C 2.038 177.229 175.328 -0.227 0.000 1.020 179 H CA 0.869 56.773 56.048 -0.240 0.000 1.243 179 H CB -0.054 29.544 29.762 -0.272 0.000 1.377 179 H HN 0.179 nan 8.280 nan 0.000 0.581 180 K N 0.691 120.980 120.400 -0.186 0.000 2.366 180 K HA -0.028 4.290 4.320 -0.003 0.000 0.198 180 K C -0.142 176.353 176.600 -0.175 0.000 1.044 180 K CA 0.242 56.424 56.287 -0.176 0.000 0.973 180 K CB 0.307 32.696 32.500 -0.185 0.000 0.767 180 K HN 0.420 nan 8.250 nan 0.000 0.475 181 E N 0.906 121.014 120.200 -0.153 0.000 2.290 181 E HA 0.003 4.351 4.350 -0.003 0.000 0.277 181 E C 0.244 176.777 176.600 -0.111 0.000 1.035 181 E CA -0.015 56.309 56.400 -0.126 0.000 0.873 181 E CB 1.162 30.803 29.700 -0.099 0.000 1.029 181 E HN 0.064 nan 8.360 nan 0.000 0.419 182 K N 1.963 122.273 120.400 -0.150 0.000 2.296 182 K HA -0.010 4.308 4.320 -0.003 0.000 0.200 182 K C 0.156 176.828 176.600 0.120 0.000 1.048 182 K CA 0.830 57.029 56.287 -0.145 0.000 0.966 182 K CB 0.326 32.596 32.500 -0.384 0.000 0.754 182 K HN 0.407 nan 8.250 nan 0.000 0.466 183 E N -0.434 119.832 120.200 0.110 0.000 2.366 183 E HA 0.268 4.616 4.350 -0.003 0.000 0.278 183 E C -1.674 175.070 176.600 0.239 0.000 0.923 183 E CA -0.654 55.851 56.400 0.176 0.000 0.761 183 E CB 1.961 31.748 29.700 0.146 0.000 1.231 183 E HN -0.031 nan 8.360 nan 0.000 0.443 184 F N 0.858 120.843 119.950 0.057 0.000 2.557 184 F HA 0.396 4.921 4.527 -0.003 0.000 0.316 184 F C -0.949 174.903 175.800 0.088 0.000 1.141 184 F CA -0.366 57.666 58.000 0.054 0.000 0.922 184 F CB 1.736 40.755 39.000 0.031 0.000 1.194 184 F HN 0.164 nan 8.300 nan 0.000 0.443 185 T N 6.617 120.935 114.554 -0.393 0.000 2.779 185 T HA 0.443 4.791 4.350 -0.003 0.000 0.280 185 T C -1.552 172.783 174.700 -0.609 0.000 0.987 185 T CA -0.318 61.537 62.100 -0.408 0.000 0.966 185 T CB 1.123 69.901 68.868 -0.150 0.000 0.933 185 T HN 0.438 nan 8.240 nan 0.000 0.442 186 F N 3.663 123.236 119.950 -0.629 0.000 2.557 186 F HA 0.439 4.963 4.527 -0.004 0.000 0.316 186 F C 0.602 176.297 175.800 -0.176 0.000 1.141 186 F CA -1.015 56.730 58.000 -0.424 0.000 0.922 186 F CB 1.147 39.892 39.000 -0.425 0.000 1.194 186 F HN 0.789 nan 8.300 nan 0.000 0.443 187 N N 5.435 123.653 118.700 -0.804 0.000 2.725 187 N HA -0.269 4.469 4.740 -0.003 0.000 0.251 187 N C 0.012 175.365 175.510 -0.262 0.000 1.031 187 N CA 1.193 53.900 53.050 -0.571 0.000 0.720 187 N CB -0.399 37.713 38.487 -0.625 0.000 0.930 187 N HN 0.952 nan 8.380 nan 0.000 0.543 188 K N -1.943 118.332 120.400 -0.208 0.000 3.500 188 K HA -0.185 4.133 4.320 -0.003 0.000 0.313 188 K C -0.383 176.166 176.600 -0.085 0.000 1.338 188 K CA 1.471 57.682 56.287 -0.126 0.000 0.963 188 K CB -1.106 31.328 32.500 -0.110 0.000 1.267 188 K HN 0.477 nan 8.250 nan 0.000 0.448 189 I N 1.272 121.798 120.570 -0.073 0.000 2.389 189 I HA 0.246 4.414 4.170 -0.003 0.000 0.288 189 I C 0.176 176.278 176.117 -0.024 0.000 0.999 189 I CA -0.729 60.560 61.300 -0.019 0.000 1.129 189 I CB 1.650 39.678 38.000 0.047 0.000 1.288 189 I HN 0.045 nan 8.210 nan 0.000 0.444 190 R N 5.600 126.096 120.500 -0.008 0.000 2.368 190 R HA 0.463 4.801 4.340 -0.003 0.000 0.302 190 R C -0.900 175.431 176.300 0.050 0.000 1.002 190 R CA -0.342 55.759 56.100 0.001 0.000 0.929 190 R CB 1.117 31.427 30.300 0.016 0.000 1.073 190 R HN 0.600 nan 8.270 nan 0.000 0.464 191 Q N 4.548 124.395 119.800 0.078 0.000 2.356 191 Q HA 0.450 4.788 4.340 -0.003 0.000 0.270 191 Q C -2.433 173.659 176.000 0.154 0.000 1.058 191 Q CA -2.135 53.738 55.803 0.118 0.000 0.802 191 Q CB 3.032 31.848 28.738 0.131 0.000 1.303 191 Q HN 0.486 nan 8.270 nan 0.000 0.444 192 P HA 0.061 nan 4.420 nan 0.000 0.284 192 P C -0.900 176.532 177.300 0.221 0.000 1.258 192 P CA -0.584 62.638 63.100 0.204 0.000 0.824 192 P CB 0.867 32.661 31.700 0.156 0.000 1.038 193 N N 1.860 120.728 118.700 0.281 0.000 2.483 193 N HA 0.002 4.740 4.740 -0.003 0.000 0.264 193 N C 0.959 176.651 175.510 0.304 0.000 1.197 193 N CA 0.178 53.375 53.050 0.245 0.000 0.927 193 N CB 0.404 39.007 38.487 0.192 0.000 1.065 193 N HN 0.272 nan 8.380 nan 0.000 0.461 194 R N 1.617 122.260 120.500 0.238 0.000 2.307 194 R HA -0.006 4.332 4.340 -0.003 0.000 0.199 194 R C 0.096 176.598 176.300 0.338 0.000 1.000 194 R CA -0.011 56.236 56.100 0.244 0.000 1.023 194 R CB -0.105 30.330 30.300 0.226 0.000 0.908 194 R HN 0.447 nan 8.270 nan 0.000 0.473 195 N N 2.042 120.956 118.700 0.356 0.000 2.434 195 N HA -0.039 4.699 4.740 -0.003 0.000 0.273 195 N C 0.637 176.307 175.510 0.266 0.000 1.210 195 N CA 0.120 53.407 53.050 0.395 0.000 0.992 195 N CB 0.460 39.138 38.487 0.319 0.000 1.355 195 N HN -0.050 nan 8.380 nan 0.000 0.495 196 R N 2.814 123.147 120.500 -0.280 0.000 2.148 196 R HA -0.004 4.334 4.340 -0.003 0.000 0.227 196 R C 1.435 177.685 176.300 -0.082 0.000 1.103 196 R CA 0.522 56.374 56.100 -0.413 0.000 0.983 196 R CB -0.418 29.145 30.300 -1.228 0.000 0.874 196 R HN 0.610 nan 8.270 nan 0.000 0.451 197 L N 0.543 121.740 121.223 -0.045 0.000 2.353 197 L HA -0.113 4.225 4.340 -0.003 0.000 0.220 197 L C 2.104 179.047 176.870 0.122 0.000 1.133 197 L CA 0.686 55.595 54.840 0.114 0.000 0.798 197 L CB -0.485 41.705 42.059 0.217 0.000 0.922 197 L HN 0.117 nan 8.230 nan 0.000 0.445 198 L N -1.459 119.830 121.223 0.109 0.000 2.265 198 L HA -0.202 4.135 4.340 -0.003 0.000 0.215 198 L C 2.024 178.780 176.870 -0.190 0.000 1.117 198 L CA 1.081 55.861 54.840 -0.100 0.000 0.782 198 L CB -0.402 41.456 42.059 -0.335 0.000 0.914 198 L HN 0.491 nan 8.230 nan 0.000 0.441 199 W N -0.522 120.750 121.300 -0.047 0.000 3.290 199 W HA 0.168 4.828 4.660 -0.000 0.000 0.287 199 W C 1.286 177.784 176.519 -0.035 0.000 1.288 199 W CA -0.291 57.027 57.345 -0.045 0.000 1.725 199 W CB 0.081 29.500 29.460 -0.068 0.000 1.103 199 W HN -0.021 nan 8.180 nan 0.000 0.670 200 S N 0.532 116.319 115.700 0.145 0.000 2.537 200 S HA 0.024 4.492 4.470 -0.003 0.000 0.286 200 S C 1.319 175.959 174.600 0.067 0.000 1.299 200 S CA 0.223 58.483 58.200 0.099 0.000 1.067 200 S CB 1.317 64.572 63.200 0.092 0.000 0.864 200 S HN 0.011 nan 8.310 nan 0.000 0.494 201 S N 3.990 119.727 115.700 0.060 0.000 2.414 201 S HA -0.016 4.452 4.470 -0.003 0.000 0.227 201 S C 1.570 176.187 174.600 0.029 0.000 1.022 201 S CA 0.969 59.192 58.200 0.039 0.000 0.958 201 S CB -0.302 62.919 63.200 0.036 0.000 0.797 201 S HN 0.851 nan 8.310 nan 0.000 0.493 202 N N 0.004 118.729 118.700 0.042 0.000 2.376 202 N HA 0.192 4.930 4.740 -0.003 0.000 0.177 202 N C -0.198 175.336 175.510 0.040 0.000 1.024 202 N CA 0.454 53.528 53.050 0.040 0.000 0.893 202 N CB 0.247 38.767 38.487 0.056 0.000 0.980 202 N HN 0.224 nan 8.380 nan 0.000 0.439 203 L N 0.149 121.406 121.223 0.057 0.000 2.354 203 L HA 0.286 4.624 4.340 -0.003 0.000 0.269 203 L C -0.387 176.504 176.870 0.035 0.000 1.005 203 L CA -0.722 54.157 54.840 0.064 0.000 0.819 203 L CB 2.109 44.255 42.059 0.144 0.000 1.311 203 L HN 0.028 nan 8.230 nan 0.000 0.423 204 N N 1.328 120.030 118.700 0.004 0.000 2.555 204 N HA 0.280 5.018 4.740 -0.003 0.000 0.244 204 N C -1.258 174.285 175.510 0.055 0.000 1.114 204 N CA -0.337 52.715 53.050 0.004 0.000 0.963 204 N CB 0.664 39.131 38.487 -0.033 0.000 1.276 204 N HN 0.235 nan 8.380 nan 0.000 0.510 205 V N 3.165 123.116 119.914 0.062 0.000 2.435 205 V HA 0.181 4.299 4.120 -0.003 0.000 0.290 205 V C 0.053 176.182 176.094 0.058 0.000 1.030 205 V CA -0.491 61.869 62.300 0.100 0.000 0.881 205 V CB 1.583 33.478 31.823 0.121 0.000 0.983 205 V HN 0.717 nan 8.190 nan 0.000 0.445 206 D N 2.090 122.543 120.400 0.089 0.000 2.599 206 D HA 0.456 5.094 4.640 -0.003 0.000 0.249 206 D C 0.191 176.491 176.300 0.000 0.000 1.313 206 D CA 0.074 54.084 54.000 0.017 0.000 0.815 206 D CB 1.006 41.806 40.800 0.001 0.000 1.077 206 D HN 0.719 nan 8.370 nan 0.000 0.492 207 G N -0.961 107.916 108.800 0.127 0.000 2.368 207 G HA2 0.411 4.369 3.960 -0.003 0.000 0.293 207 G HA3 0.411 4.369 3.960 -0.003 0.000 0.293 207 G C -0.561 174.473 174.900 0.224 0.000 1.467 207 G CA -0.263 44.954 45.100 0.195 0.000 0.804 207 G HN 0.083 nan 8.290 nan 0.000 0.535 208 M N -1.235 118.505 119.600 0.234 0.000 1.904 208 M HA 0.505 4.983 4.480 -0.003 0.000 0.203 208 M C -0.299 176.177 176.300 0.293 0.000 1.379 208 M CA 0.353 55.811 55.300 0.263 0.000 0.949 208 M CB 0.897 33.633 32.600 0.228 0.000 1.612 208 M HN 0.433 nan 8.290 nan 0.000 0.585 209 K N 1.053 121.594 120.400 0.235 0.000 2.569 209 K HA 0.353 4.671 4.320 -0.003 0.000 0.259 209 K C -1.180 175.529 176.600 0.181 0.000 0.932 209 K CA -0.332 56.086 56.287 0.218 0.000 0.833 209 K CB 1.749 34.374 32.500 0.209 0.000 1.340 209 K HN 0.270 nan 8.250 nan 0.000 0.429 210 T N -0.193 114.468 114.554 0.179 0.000 2.943 210 T HA 0.911 5.259 4.350 -0.003 0.000 0.284 210 T C 0.165 174.932 174.700 0.110 0.000 1.015 210 T CA -0.552 61.637 62.100 0.148 0.000 1.042 210 T CB 1.728 70.720 68.868 0.207 0.000 1.055 210 T HN 0.677 nan 8.240 nan 0.000 0.500 211 G N 0.001 108.846 108.800 0.074 0.000 2.673 211 G HA2 0.572 4.530 3.960 -0.003 0.000 0.292 211 G HA3 0.572 4.530 3.960 -0.003 0.000 0.292 211 G C -1.371 173.513 174.900 -0.027 0.000 1.450 211 G CA -0.840 44.282 45.100 0.038 0.000 0.837 211 G HN 0.823 nan 8.290 nan 0.000 0.505 212 T N 1.044 115.541 114.554 -0.096 0.000 2.881 212 T HA 0.569 4.917 4.350 -0.003 0.000 0.291 212 T C 0.524 175.107 174.700 -0.195 0.000 0.990 212 T CA -0.289 61.650 62.100 -0.267 0.000 0.976 212 T CB 1.274 69.882 68.868 -0.433 0.000 0.970 212 T HN 1.023 nan 8.240 nan 0.000 0.438 213 T N 0.576 115.022 114.554 -0.179 0.000 2.900 213 T HA 0.391 4.739 4.350 -0.003 0.000 0.307 213 T C 1.729 176.358 174.700 -0.117 0.000 1.065 213 T CA -0.166 61.867 62.100 -0.111 0.000 1.105 213 T CB 0.757 69.582 68.868 -0.071 0.000 0.979 213 T HN 0.610 nan 8.240 nan 0.000 0.544 214 A N 1.844 124.618 122.820 -0.077 0.000 2.125 214 A HA 0.200 4.518 4.320 -0.003 0.000 0.219 214 A C 2.177 179.730 177.584 -0.053 0.000 1.156 214 A CA 1.122 53.121 52.037 -0.063 0.000 0.671 214 A CB -1.083 17.889 19.000 -0.046 0.000 0.794 214 A HN 1.144 nan 8.150 nan 0.000 0.459 215 G N -2.349 106.422 108.800 -0.049 0.000 3.314 215 G HA2 0.421 4.379 3.960 -0.003 0.000 0.238 215 G HA3 0.421 4.379 3.960 -0.003 0.000 0.238 215 G C 0.790 175.666 174.900 -0.040 0.000 1.184 215 G CA 0.479 45.561 45.100 -0.030 0.000 0.806 215 G HN 1.541 nan 8.290 nan 0.000 0.536 216 A N -1.604 121.157 122.820 -0.097 0.000 2.925 216 A HA 0.003 4.321 4.320 -0.003 0.000 0.265 216 A C 1.096 178.611 177.584 -0.116 0.000 1.419 216 A CA 0.891 52.846 52.037 -0.137 0.000 0.807 216 A CB -1.595 17.404 19.000 -0.002 0.000 1.043 216 A HN 1.582 nan 8.150 nan 0.000 0.600 217 G N -1.241 107.480 108.800 -0.133 0.000 2.338 217 G HA2 0.539 4.497 3.960 -0.003 0.000 0.298 217 G HA3 0.539 4.497 3.960 -0.003 0.000 0.298 217 G C -0.600 174.199 174.900 -0.169 0.000 1.140 217 G CA -0.460 44.614 45.100 -0.043 0.000 0.860 217 G HN 0.430 nan 8.290 nan 0.000 0.470 218 Y N 1.680 121.970 120.300 -0.016 0.000 2.331 218 Y HA 0.361 4.908 4.550 -0.004 0.000 0.338 218 Y C 0.344 176.212 175.900 -0.054 0.000 0.992 218 Y CA -0.793 57.281 58.100 -0.044 0.000 1.121 218 Y CB 1.726 40.139 38.460 -0.078 0.000 1.184 218 Y HN 0.369 nan 8.280 nan 0.000 0.469 219 N N 2.938 121.674 118.700 0.060 0.000 2.319 219 N HA 0.620 5.358 4.740 -0.003 0.000 0.305 219 N C -1.851 173.669 175.510 0.016 0.000 1.103 219 N CA -0.706 52.368 53.050 0.040 0.000 0.815 219 N CB 2.438 40.951 38.487 0.044 0.000 1.288 219 N HN 0.505 nan 8.380 nan 0.000 0.493 220 L N 0.859 122.093 121.223 0.019 0.000 2.493 220 L HA 0.541 4.879 4.340 -0.003 0.000 0.265 220 L C -1.617 175.303 176.870 0.084 0.000 0.954 220 L CA -0.677 54.188 54.840 0.041 0.000 0.844 220 L CB 1.946 43.992 42.059 -0.023 0.000 1.302 220 L HN 0.256 nan 8.230 nan 0.000 0.405 221 V N 4.288 124.270 119.914 0.114 0.000 2.394 221 V HA 0.926 5.044 4.120 -0.003 0.000 0.282 221 V C 0.227 176.409 176.094 0.148 0.000 1.031 221 V CA 0.014 62.385 62.300 0.119 0.000 0.881 221 V CB 1.034 32.924 31.823 0.113 0.000 0.982 221 V HN 0.982 nan 8.190 nan 0.000 0.451 222 A N 3.726 126.632 122.820 0.143 0.000 2.413 222 A HA 0.917 5.235 4.320 -0.003 0.000 0.307 222 A C -0.488 177.187 177.584 0.151 0.000 1.087 222 A CA -0.582 51.557 52.037 0.170 0.000 0.750 222 A CB 2.184 21.295 19.000 0.185 0.000 1.296 222 A HN 0.732 nan 8.150 nan 0.000 0.423 223 S N -0.531 115.275 115.700 0.176 0.000 2.541 223 S HA 0.821 5.289 4.470 -0.003 0.000 0.280 223 S C -0.694 174.019 174.600 0.187 0.000 1.112 223 S CA 0.246 58.537 58.200 0.152 0.000 0.925 223 S CB 1.490 64.746 63.200 0.094 0.000 1.067 223 S HN 2.142 nan 8.310 nan 0.000 0.479 224 A N 2.118 125.066 122.820 0.213 0.000 2.515 224 A HA 0.937 5.255 4.320 -0.003 0.000 0.296 224 A C -0.471 177.339 177.584 0.378 0.000 1.094 224 A CA -0.665 51.547 52.037 0.292 0.000 0.718 224 A CB 1.628 20.882 19.000 0.424 0.000 1.307 224 A HN 1.096 nan 8.150 nan 0.000 0.408 225 T N -1.126 113.558 114.554 0.217 0.000 2.900 225 T HA 0.736 5.084 4.350 -0.003 0.000 0.295 225 T C -0.891 173.663 174.700 -0.243 0.000 1.044 225 T CA -0.596 61.569 62.100 0.108 0.000 0.995 225 T CB 1.803 70.692 68.868 0.036 0.000 1.072 225 T HN 0.818 nan 8.240 nan 0.000 0.473 226 Q N 1.158 120.734 119.800 -0.374 0.000 2.374 226 Q HA 0.468 4.806 4.340 -0.003 0.000 0.250 226 Q C 0.817 176.690 176.000 -0.211 0.000 0.918 226 Q CA 0.112 55.600 55.803 -0.524 0.000 0.778 226 Q CB 0.884 28.916 28.738 -1.176 0.000 1.328 226 Q HN 1.359 nan 8.270 nan 0.000 0.445 227 G N 4.419 113.139 108.800 -0.134 0.000 2.692 227 G HA2 -0.439 3.519 3.960 -0.003 0.000 0.339 227 G HA3 -0.439 3.519 3.960 -0.003 0.000 0.339 227 G C 0.395 175.287 174.900 -0.013 0.000 1.226 227 G CA 1.112 46.177 45.100 -0.058 0.000 0.979 227 G HN 0.728 nan 8.290 nan 0.000 0.549 228 D N 0.634 121.044 120.400 0.017 0.000 2.289 228 D HA 0.247 4.885 4.640 -0.003 0.000 0.207 228 D C 1.388 177.742 176.300 0.091 0.000 0.966 228 D CA 0.843 54.871 54.000 0.046 0.000 0.868 228 D CB 0.155 40.981 40.800 0.043 0.000 0.943 228 D HN 0.394 nan 8.370 nan 0.000 0.514 229 M N 0.717 120.393 119.600 0.128 0.000 2.268 229 M HA 0.321 4.799 4.480 -0.003 0.000 0.344 229 M C -0.941 175.548 176.300 0.315 0.000 1.106 229 M CA -0.696 54.741 55.300 0.228 0.000 1.010 229 M CB 1.692 34.474 32.600 0.303 0.000 1.649 229 M HN -0.303 nan 8.290 nan 0.000 0.443 230 R N 5.255 125.917 120.500 0.269 0.000 2.480 230 R HA 0.678 5.016 4.340 -0.003 0.000 0.306 230 R C -2.039 174.368 176.300 0.179 0.000 0.958 230 R CA -0.544 55.692 56.100 0.227 0.000 0.861 230 R CB 1.332 31.647 30.300 0.026 0.000 1.171 230 R HN 0.826 nan 8.270 nan 0.000 0.445 231 L N 5.279 126.562 121.223 0.100 0.000 2.334 231 L HA 0.590 4.928 4.340 -0.003 0.000 0.273 231 L C -0.371 176.516 176.870 0.029 0.000 1.013 231 L CA -1.037 53.778 54.840 -0.043 0.000 0.816 231 L CB 2.073 43.928 42.059 -0.340 0.000 1.278 231 L HN 0.568 nan 8.230 nan 0.000 0.431 232 I N 1.354 121.945 120.570 0.035 0.000 2.465 232 I HA 0.335 4.503 4.170 -0.003 0.000 0.291 232 I C -0.321 175.830 176.117 0.055 0.000 1.014 232 I CA -0.199 61.133 61.300 0.054 0.000 1.093 232 I CB 2.210 40.245 38.000 0.059 0.000 1.267 232 I HN 0.617 nan 8.210 nan 0.000 0.431 233 S N 5.667 121.413 115.700 0.077 0.000 2.513 233 S HA 0.845 5.313 4.470 -0.003 0.000 0.299 233 S C -0.916 173.744 174.600 0.100 0.000 1.087 233 S CA -0.643 57.612 58.200 0.092 0.000 1.012 233 S CB 2.126 65.385 63.200 0.098 0.000 1.044 233 S HN 0.280 nan 8.310 nan 0.000 0.485 234 V N 2.416 122.398 119.914 0.113 0.000 2.588 234 V HA 0.639 4.757 4.120 -0.003 0.000 0.304 234 V C -0.847 175.335 176.094 0.146 0.000 1.042 234 V CA -0.664 61.703 62.300 0.111 0.000 0.877 234 V CB 1.826 33.704 31.823 0.091 0.000 0.996 234 V HN 0.865 nan 8.190 nan 0.000 0.425 235 V N 6.035 126.019 119.914 0.116 0.000 2.483 235 V HA 0.540 4.657 4.120 -0.003 0.000 0.297 235 V C -0.517 175.639 176.094 0.104 0.000 1.027 235 V CA -0.409 61.968 62.300 0.128 0.000 0.855 235 V CB 1.822 33.679 31.823 0.056 0.000 0.995 235 V HN 0.656 nan 8.190 nan 0.000 0.424 236 L N 3.625 124.926 121.223 0.129 0.000 2.346 236 L HA 0.734 5.072 4.340 -0.003 0.000 0.276 236 L C 1.059 177.990 176.870 0.102 0.000 1.006 236 L CA -0.471 54.428 54.840 0.098 0.000 0.817 236 L CB 1.807 43.918 42.059 0.087 0.000 1.272 236 L HN 0.879 nan 8.230 nan 0.000 0.421 237 G N 2.114 110.964 108.800 0.083 0.000 2.295 237 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.287 237 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.287 237 G C 0.307 175.269 174.900 0.103 0.000 1.055 237 G CA 0.178 45.329 45.100 0.084 0.000 0.922 237 G HN 0.932 nan 8.290 nan 0.000 0.503 238 A N -0.784 122.102 122.820 0.110 0.000 2.366 238 A HA 0.679 4.997 4.320 -0.003 0.000 0.249 238 A C 1.377 179.053 177.584 0.153 0.000 1.084 238 A CA 0.968 53.057 52.037 0.087 0.000 0.794 238 A CB 0.386 19.399 19.000 0.023 0.000 1.034 238 A HN 0.473 nan 8.150 nan 0.000 0.491 239 K N -0.427 120.021 120.400 0.081 0.000 2.155 239 K HA 0.006 4.324 4.320 -0.003 0.000 0.203 239 K C 0.783 177.418 176.600 0.058 0.000 1.052 239 K CA 1.604 57.951 56.287 0.100 0.000 0.948 239 K CB -0.061 32.462 32.500 0.038 0.000 0.728 239 K HN 0.908 nan 8.250 nan 0.000 0.448 240 T N -3.120 111.334 114.554 -0.167 0.000 2.901 240 T HA 0.167 4.515 4.350 -0.003 0.000 0.293 240 T C 0.444 174.635 174.700 -0.848 0.000 1.084 240 T CA -0.873 60.893 62.100 -0.556 0.000 1.008 240 T CB 1.814 70.509 68.868 -0.289 0.000 1.170 240 T HN -0.076 nan 8.240 nan 0.000 0.509 241 D N 0.094 119.827 120.400 -1.110 0.000 2.133 241 D HA -0.152 4.485 4.640 -0.003 0.000 0.195 241 D C 2.133 178.337 176.300 -0.160 0.000 0.997 241 D CA 1.512 55.177 54.000 -0.557 0.000 0.840 241 D CB 0.046 40.696 40.800 -0.249 0.000 0.947 241 D HN 0.598 nan 8.370 nan 0.000 0.452 242 R N -0.270 120.172 120.500 -0.097 0.000 2.075 242 R HA 0.004 4.342 4.340 -0.003 0.000 0.232 242 R C 2.379 178.683 176.300 0.007 0.000 1.126 242 R CA 1.133 57.252 56.100 0.032 0.000 0.963 242 R CB -0.312 29.983 30.300 -0.009 0.000 0.858 242 R HN 0.271 nan 8.270 nan 0.000 0.435 243 I N 0.386 120.906 120.570 -0.082 0.000 2.315 243 I HA -0.260 3.908 4.170 -0.003 0.000 0.248 243 I C 2.705 178.763 176.117 -0.097 0.000 1.117 243 I CA 1.016 62.270 61.300 -0.078 0.000 1.404 243 I CB -0.367 37.581 38.000 -0.086 0.000 1.071 243 I HN 0.231 nan 8.210 nan 0.000 0.419 244 R N 1.074 121.466 120.500 -0.180 0.000 2.094 244 R HA -0.218 4.120 4.340 -0.003 0.000 0.239 244 R C 2.318 178.459 176.300 -0.265 0.000 1.137 244 R CA 2.139 58.081 56.100 -0.264 0.000 0.943 244 R CB -0.402 29.648 30.300 -0.416 0.000 0.850 244 R HN 0.215 nan 8.270 nan 0.000 0.433 245 F N 0.984 120.943 119.950 0.016 0.000 2.206 245 F HA -0.044 4.480 4.527 -0.004 0.000 0.298 245 F C 2.255 178.071 175.800 0.027 0.000 1.090 245 F CA 0.944 58.967 58.000 0.037 0.000 1.323 245 F CB -0.634 38.390 39.000 0.040 0.000 1.028 245 F HN 0.105 nan 8.300 nan 0.000 0.492 246 N N 0.273 119.072 118.700 0.165 0.000 2.084 246 N HA -0.138 4.600 4.740 -0.003 0.000 0.190 246 N C 1.751 177.284 175.510 0.038 0.000 1.030 246 N CA 1.273 54.377 53.050 0.090 0.000 0.849 246 N CB -0.409 38.107 38.487 0.048 0.000 1.012 246 N HN 0.189 nan 8.380 nan 0.000 0.423 247 E N 0.468 120.659 120.200 -0.016 0.000 2.106 247 E HA -0.007 4.341 4.350 -0.003 0.000 0.192 247 E C 1.949 178.528 176.600 -0.034 0.000 0.984 247 E CA 0.578 56.934 56.400 -0.074 0.000 0.806 247 E CB -0.354 29.259 29.700 -0.146 0.000 0.750 247 E HN 0.254 nan 8.360 nan 0.000 0.458 248 S N 1.211 116.923 115.700 0.020 0.000 2.356 248 S HA -0.186 4.282 4.470 -0.003 0.000 0.223 248 S C 1.984 176.651 174.600 0.112 0.000 1.032 248 S CA 1.332 59.575 58.200 0.072 0.000 1.005 248 S CB -0.197 63.069 63.200 0.110 0.000 0.867 248 S HN 0.361 nan 8.310 nan 0.000 0.449 249 E N 1.447 121.730 120.200 0.139 0.000 2.118 249 E HA -0.237 4.111 4.350 -0.003 0.000 0.195 249 E C 2.125 178.807 176.600 0.135 0.000 0.992 249 E CA 1.188 57.677 56.400 0.148 0.000 0.804 249 E CB -0.086 29.701 29.700 0.146 0.000 0.741 249 E HN 0.395 nan 8.360 nan 0.000 0.458 250 K N 0.463 120.919 120.400 0.093 0.000 2.026 250 K HA -0.179 4.139 4.320 -0.003 0.000 0.208 250 K C 2.272 178.951 176.600 0.132 0.000 1.048 250 K CA 1.324 57.665 56.287 0.089 0.000 0.929 250 K CB -0.171 32.335 32.500 0.009 0.000 0.713 250 K HN 0.210 nan 8.250 nan 0.000 0.439 251 L N 0.972 122.241 121.223 0.078 0.000 2.017 251 L HA -0.209 4.129 4.340 -0.003 0.000 0.208 251 L C 2.543 179.548 176.870 0.225 0.000 1.073 251 L CA 1.083 55.994 54.840 0.119 0.000 0.745 251 L CB -0.371 41.716 42.059 0.048 0.000 0.894 251 L HN 0.218 nan 8.230 nan 0.000 0.432 252 L N -0.995 120.323 121.223 0.158 0.000 2.046 252 L HA -0.219 4.119 4.340 -0.003 0.000 0.208 252 L C 2.585 179.562 176.870 0.178 0.000 1.077 252 L CA 1.514 56.416 54.840 0.103 0.000 0.747 252 L CB -0.744 41.413 42.059 0.163 0.000 0.896 252 L HN 0.263 nan 8.230 nan 0.000 0.432 253 T N -1.650 113.070 114.554 0.277 0.000 2.777 253 T HA -0.240 4.108 4.350 -0.003 0.000 0.266 253 T C 1.351 176.241 174.700 0.316 0.000 1.040 253 T CA 1.362 63.648 62.100 0.310 0.000 1.141 253 T CB -0.367 68.642 68.868 0.235 0.000 0.868 253 T HN 0.499 nan 8.240 nan 0.000 0.444 254 W N 1.866 123.264 121.300 0.164 0.000 2.338 254 W HA -0.065 4.593 4.660 -0.004 0.000 0.304 254 W C 2.383 179.093 176.519 0.319 0.000 1.212 254 W CA 1.324 58.826 57.345 0.261 0.000 1.264 254 W CB -0.698 28.918 29.460 0.259 0.000 1.142 254 W HN 0.245 nan 8.180 nan 0.000 0.512 255 G N -0.589 108.418 108.800 0.345 0.000 2.408 255 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.217 255 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.217 255 G C 1.263 176.182 174.900 0.031 0.000 1.150 255 G CA 0.881 46.059 45.100 0.130 0.000 0.776 255 G HN 0.251 nan 8.290 nan 0.000 0.542 256 F N 0.892 120.905 119.950 0.104 0.000 2.234 256 F HA 0.086 4.611 4.527 -0.004 0.000 0.299 256 F C 2.642 178.391 175.800 -0.085 0.000 1.087 256 F CA 1.094 59.112 58.000 0.030 0.000 1.340 256 F CB -0.244 38.773 39.000 0.028 0.000 1.031 256 F HN 0.129 nan 8.300 nan 0.000 0.500 257 R N -0.382 120.111 120.500 -0.012 0.000 2.090 257 R HA -0.105 4.233 4.340 -0.003 0.000 0.228 257 R C 1.351 177.293 176.300 -0.596 0.000 1.110 257 R CA 1.812 57.700 56.100 -0.352 0.000 0.973 257 R CB -0.677 29.294 30.300 -0.549 0.000 0.869 257 R HN 0.184 nan 8.270 nan 0.000 0.440 258 F N -1.240 118.472 119.950 -0.397 0.000 2.721 258 F HA 0.387 4.911 4.527 -0.004 0.000 0.301 258 F C -0.246 174.977 175.800 -0.963 0.000 1.096 258 F CA -0.197 57.361 58.000 -0.738 0.000 1.308 258 F CB 0.505 38.824 39.000 -1.134 0.000 1.086 258 F HN -0.159 nan 8.300 nan 0.000 0.587 259 F N -0.210 119.686 119.950 -0.090 0.000 2.613 259 F HA 0.472 4.997 4.527 -0.004 0.000 0.314 259 F C -0.345 175.447 175.800 -0.012 0.000 1.075 259 F CA -1.344 56.622 58.000 -0.057 0.000 0.945 259 F CB 1.726 40.676 39.000 -0.084 0.000 1.310 259 F HN -0.176 nan 8.300 nan 0.000 0.467 260 E N -0.552 119.755 120.200 0.180 0.000 2.408 260 E HA 0.715 5.063 4.350 -0.003 0.000 0.275 260 E C -1.796 174.859 176.600 0.092 0.000 0.935 260 E CA -1.068 55.404 56.400 0.119 0.000 0.775 260 E CB 2.330 32.063 29.700 0.056 0.000 1.277 260 E HN 0.406 nan 8.360 nan 0.000 0.455 261 T N 0.976 115.572 114.554 0.069 0.000 2.829 261 T HA 0.564 4.912 4.350 -0.003 0.000 0.280 261 T C -0.496 174.201 174.700 -0.005 0.000 0.999 261 T CA -0.625 61.490 62.100 0.025 0.000 0.983 261 T CB 1.387 70.282 68.868 0.044 0.000 0.968 261 T HN 0.548 nan 8.240 nan 0.000 0.446 262 V N 0.309 120.188 119.914 -0.059 0.000 3.102 262 V HA 0.885 5.003 4.120 -0.003 0.000 0.312 262 V C -0.521 175.502 176.094 -0.118 0.000 1.135 262 V CA -0.946 61.310 62.300 -0.074 0.000 1.022 262 V CB 2.208 33.981 31.823 -0.082 0.000 1.056 262 V HN 0.798 nan 8.190 nan 0.000 0.436 263 T N 2.991 117.493 114.554 -0.087 0.000 3.150 263 T HA 0.436 4.784 4.350 -0.003 0.000 0.383 263 T C -2.096 172.562 174.700 -0.070 0.000 1.313 263 T CA -0.681 61.367 62.100 -0.087 0.000 1.235 263 T CB 1.172 70.018 68.868 -0.037 0.000 1.088 263 T HN 0.692 nan 8.240 nan 0.000 0.556 264 P HA 0.141 nan 4.420 nan 0.000 0.218 264 P C -0.026 177.253 177.300 -0.035 0.000 1.149 264 P CA 0.710 63.785 63.100 -0.042 0.000 0.817 264 P CB 0.202 31.909 31.700 0.012 0.000 0.785 265 I N -0.594 119.962 120.570 -0.024 0.000 2.411 265 I HA 0.202 4.370 4.170 -0.003 0.000 0.284 265 I C 0.263 176.379 176.117 -0.002 0.000 1.012 265 I CA -0.853 60.423 61.300 -0.040 0.000 1.119 265 I CB 1.766 39.704 38.000 -0.104 0.000 1.261 265 I HN -0.301 nan 8.210 nan 0.000 0.448 266 K N 6.347 126.750 120.400 0.006 0.000 2.202 266 K HA 0.394 4.712 4.320 -0.003 0.000 0.264 266 K C -2.388 174.226 176.600 0.024 0.000 1.010 266 K CA -1.512 54.784 56.287 0.015 0.000 0.940 266 K CB 0.438 32.948 32.500 0.017 0.000 0.983 266 K HN 0.178 nan 8.250 nan 0.000 0.475 267 P HA -0.037 nan 4.420 nan 0.000 0.269 267 P C -0.370 176.949 177.300 0.032 0.000 1.215 267 P CA 0.290 63.409 63.100 0.033 0.000 0.780 267 P CB 0.452 32.176 31.700 0.040 0.000 0.898 268 D N -2.161 118.259 120.400 0.033 0.000 2.328 268 D HA -0.195 4.443 4.640 -0.003 0.000 0.167 268 D C 0.415 176.733 176.300 0.030 0.000 1.205 268 D CA 1.958 55.976 54.000 0.030 0.000 1.128 268 D CB -1.231 39.585 40.800 0.027 0.000 1.157 268 D HN 0.554 nan 8.370 nan 0.000 0.468 269 A N 0.540 123.381 122.820 0.034 0.000 2.351 269 A HA 0.510 4.828 4.320 -0.003 0.000 0.257 269 A C 0.513 178.128 177.584 0.052 0.000 1.087 269 A CA 0.394 52.453 52.037 0.038 0.000 0.798 269 A CB 0.641 19.664 19.000 0.037 0.000 1.033 269 A HN 0.055 nan 8.150 nan 0.000 0.488 270 T N 1.843 116.429 114.554 0.053 0.000 2.817 270 T HA 0.293 4.641 4.350 -0.003 0.000 0.293 270 T C 0.696 175.475 174.700 0.133 0.000 0.964 270 T CA -0.004 62.133 62.100 0.063 0.000 1.085 270 T CB 0.510 69.392 68.868 0.024 0.000 0.921 270 T HN 0.548 nan 8.240 nan 0.000 0.502 271 F N 3.634 123.549 119.950 -0.058 0.000 2.243 271 F HA 0.293 4.818 4.527 -0.003 0.000 0.287 271 F C 0.587 176.303 175.800 -0.140 0.000 1.067 271 F CA 0.099 58.053 58.000 -0.077 0.000 1.304 271 F CB 0.546 39.497 39.000 -0.082 0.000 1.087 271 F HN 0.419 nan 8.300 nan 0.000 0.513 272 V N -0.826 118.921 119.914 -0.277 0.000 3.007 272 V HA 0.570 4.688 4.120 -0.003 0.000 0.311 272 V C -0.894 175.033 176.094 -0.278 0.000 1.120 272 V CA -0.504 61.515 62.300 -0.468 0.000 0.980 272 V CB 1.303 32.534 31.823 -0.987 0.000 1.033 272 V HN 0.035 nan 8.190 nan 0.000 0.429 273 T N 3.202 117.619 114.554 -0.227 0.000 2.823 273 T HA 0.736 5.084 4.350 -0.003 0.000 0.279 273 T C -0.706 173.901 174.700 -0.155 0.000 0.998 273 T CA -0.238 61.770 62.100 -0.154 0.000 0.994 273 T CB 1.520 70.326 68.868 -0.104 0.000 0.960 273 T HN 0.904 nan 8.240 nan 0.000 0.448 274 Q N 1.356 121.080 119.800 -0.126 0.000 2.397 274 Q HA 0.449 4.787 4.340 -0.003 0.000 0.275 274 Q C -0.620 175.319 176.000 -0.102 0.000 1.090 274 Q CA -0.874 54.869 55.803 -0.100 0.000 0.809 274 Q CB 1.891 30.581 28.738 -0.081 0.000 1.362 274 Q HN 0.607 nan 8.270 nan 0.000 0.431 275 R N 1.248 121.679 120.500 -0.116 0.000 2.590 275 R HA 0.440 4.778 4.340 -0.003 0.000 0.274 275 R C -1.032 175.148 176.300 -0.200 0.000 1.061 275 R CA -0.098 55.876 56.100 -0.209 0.000 1.081 275 R CB 0.492 30.617 30.300 -0.292 0.000 0.984 275 R HN 0.473 nan 8.270 nan 0.000 0.448 276 V N 5.451 125.211 119.914 -0.257 0.000 2.680 276 V HA 0.487 4.605 4.120 -0.003 0.000 0.309 276 V C -1.548 174.356 176.094 -0.317 0.000 1.052 276 V CA -0.882 61.312 62.300 -0.177 0.000 0.908 276 V CB 1.443 33.224 31.823 -0.069 0.000 1.001 276 V HN 0.822 nan 8.190 nan 0.000 0.431 277 W N 6.097 127.255 121.300 -0.236 0.000 2.469 277 W HA 0.697 5.355 4.660 -0.004 0.000 0.320 277 W C -0.130 176.196 176.519 -0.323 0.000 1.086 277 W CA -0.347 56.696 57.345 -0.503 0.000 1.211 277 W CB 0.957 29.870 29.460 -0.911 0.000 1.298 277 W HN 0.645 nan 8.180 nan 0.000 0.525 278 F N 0.388 120.457 119.950 0.199 0.000 2.965 278 F HA -0.142 4.383 4.527 -0.003 0.000 0.287 278 F C 0.649 176.494 175.800 0.074 0.000 0.790 278 F CA 0.277 58.359 58.000 0.137 0.000 1.279 278 F CB -1.853 37.236 39.000 0.148 0.000 1.409 278 F HN 0.395 nan 8.300 nan 0.000 0.446 279 G N 0.237 109.138 108.800 0.168 0.000 2.597 279 G HA2 0.526 4.484 3.960 -0.003 0.000 0.317 279 G HA3 0.526 4.484 3.960 -0.003 0.000 0.317 279 G C 0.399 175.333 174.900 0.058 0.000 1.230 279 G CA 0.032 45.187 45.100 0.092 0.000 0.996 279 G HN 0.153 nan 8.290 nan 0.000 0.490 280 D N -1.175 119.248 120.400 0.037 0.000 2.349 280 D HA 0.045 4.683 4.640 -0.003 0.000 0.224 280 D C 0.398 176.698 176.300 0.000 0.000 1.029 280 D CA 0.503 54.515 54.000 0.020 0.000 0.879 280 D CB 0.277 41.089 40.800 0.020 0.000 0.906 280 D HN 0.279 nan 8.370 nan 0.000 0.528 281 K N -0.577 119.817 120.400 -0.011 0.000 2.385 281 K HA 0.346 4.664 4.320 -0.003 0.000 0.248 281 K C 0.618 177.181 176.600 -0.062 0.000 0.955 281 K CA -0.507 55.761 56.287 -0.032 0.000 0.816 281 K CB 2.041 34.523 32.500 -0.030 0.000 1.250 281 K HN -0.104 nan 8.250 nan 0.000 0.434 282 S N 0.143 115.791 115.700 -0.087 0.000 2.524 282 S HA 0.105 4.572 4.470 -0.003 0.000 0.216 282 S C 0.143 174.643 174.600 -0.166 0.000 0.987 282 S CA 0.076 58.189 58.200 -0.146 0.000 0.909 282 S CB 0.122 63.232 63.200 -0.149 0.000 0.781 282 S HN 0.523 nan 8.310 nan 0.000 0.521 283 E N 0.049 120.179 120.200 -0.116 0.000 2.408 283 E HA 0.611 4.959 4.350 -0.003 0.000 0.275 283 E C -1.860 174.694 176.600 -0.078 0.000 0.935 283 E CA -0.730 55.604 56.400 -0.109 0.000 0.775 283 E CB 2.343 31.985 29.700 -0.097 0.000 1.277 283 E HN 0.068 nan 8.360 nan 0.000 0.455 284 V N 1.501 121.371 119.914 -0.073 0.000 2.841 284 V HA 0.349 4.467 4.120 -0.003 0.000 0.310 284 V C -1.275 174.784 176.094 -0.059 0.000 1.090 284 V CA -0.697 61.571 62.300 -0.053 0.000 0.930 284 V CB 2.064 33.864 31.823 -0.039 0.000 1.014 284 V HN 0.637 nan 8.190 nan 0.000 0.425 285 N N 5.625 124.299 118.700 -0.045 0.000 2.488 285 N HA 0.581 5.319 4.740 -0.003 0.000 0.274 285 N C -1.073 174.415 175.510 -0.037 0.000 1.111 285 N CA -0.287 52.737 53.050 -0.044 0.000 0.974 285 N CB 0.914 39.388 38.487 -0.023 0.000 1.089 285 N HN 0.513 nan 8.380 nan 0.000 0.465 286 L N 1.193 122.384 121.223 -0.053 0.000 2.362 286 L HA 0.765 5.103 4.340 -0.003 0.000 0.271 286 L C 0.642 177.527 176.870 0.024 0.000 1.002 286 L CA -0.716 54.105 54.840 -0.032 0.000 0.818 286 L CB 1.997 44.007 42.059 -0.081 0.000 1.298 286 L HN 0.614 nan 8.230 nan 0.000 0.420 287 G N 0.145 108.983 108.800 0.064 0.000 2.870 287 G HA2 0.566 4.524 3.960 -0.003 0.000 0.299 287 G HA3 0.566 4.524 3.960 -0.003 0.000 0.299 287 G C -0.222 174.740 174.900 0.104 0.000 1.324 287 G CA 0.197 45.365 45.100 0.113 0.000 0.808 287 G HN 0.598 nan 8.290 nan 0.000 0.535 288 A N -1.263 121.606 122.820 0.082 0.000 2.220 288 A HA 0.539 4.857 4.320 -0.003 0.000 0.211 288 A C 2.015 179.626 177.584 0.045 0.000 1.176 288 A CA 1.473 53.547 52.037 0.062 0.000 0.834 288 A CB -0.944 18.092 19.000 0.059 0.000 0.868 288 A HN 2.499 nan 8.150 nan 0.000 0.488 289 G N 0.365 109.189 108.800 0.040 0.000 2.702 289 G HA2 -0.382 3.576 3.960 -0.003 0.000 0.342 289 G HA3 -0.382 3.576 3.960 -0.003 0.000 0.342 289 G C 0.778 175.693 174.900 0.026 0.000 1.258 289 G CA 0.782 45.901 45.100 0.032 0.000 0.990 289 G HN 0.383 nan 8.290 nan 0.000 0.548 290 E N 1.230 121.437 120.200 0.012 0.000 2.474 290 E HA 0.339 4.687 4.350 -0.003 0.000 0.194 290 E C 1.937 178.522 176.600 -0.026 0.000 1.041 290 E CA 0.773 57.171 56.400 -0.004 0.000 0.874 290 E CB 0.405 30.088 29.700 -0.028 0.000 0.914 290 E HN 0.708 nan 8.360 nan 0.000 0.498 291 A N 0.396 123.213 122.820 -0.004 0.000 2.630 291 A HA 0.393 4.711 4.320 -0.003 0.000 0.290 291 A C 1.351 178.964 177.584 0.048 0.000 1.267 291 A CA 0.172 52.207 52.037 -0.003 0.000 0.950 291 A CB 0.159 19.162 19.000 0.005 0.000 1.144 291 A HN 0.122 nan 8.150 nan 0.000 0.527 292 G N -0.710 108.115 108.800 0.043 0.000 3.453 292 G HA2 0.356 4.314 3.960 -0.003 0.000 0.263 292 G HA3 0.356 4.314 3.960 -0.003 0.000 0.263 292 G C 0.214 175.121 174.900 0.011 0.000 1.060 292 G CA 0.152 45.310 45.100 0.098 0.000 0.793 292 G HN 0.329 nan 8.290 nan 0.000 0.532 293 S N -0.483 115.188 115.700 -0.049 0.000 2.585 293 S HA 0.630 5.098 4.470 -0.003 0.000 0.277 293 S C -0.694 173.776 174.600 -0.216 0.000 1.241 293 S CA -0.447 57.673 58.200 -0.133 0.000 1.041 293 S CB 2.425 65.573 63.200 -0.087 0.000 0.987 293 S HN 0.135 nan 8.310 nan 0.000 0.512 294 V N 2.457 122.186 119.914 -0.309 0.000 2.888 294 V HA 0.615 4.733 4.120 -0.003 0.000 0.309 294 V C -0.897 175.095 176.094 -0.170 0.000 1.114 294 V CA -0.337 61.776 62.300 -0.313 0.000 0.940 294 V CB 2.508 33.930 31.823 -0.668 0.000 1.021 294 V HN 0.898 nan 8.190 nan 0.000 0.426 295 T N 7.532 122.033 114.554 -0.088 0.000 2.771 295 T HA 0.692 5.040 4.350 -0.003 0.000 0.281 295 T C -0.368 174.365 174.700 0.056 0.000 0.982 295 T CA -0.107 61.986 62.100 -0.012 0.000 0.978 295 T CB 0.785 69.635 68.868 -0.029 0.000 0.930 295 T HN 0.792 nan 8.240 nan 0.000 0.447 296 I N 0.485 121.128 120.570 0.122 0.000 2.934 296 I HA 0.712 4.880 4.170 -0.003 0.000 0.306 296 I C -3.095 173.137 176.117 0.192 0.000 1.110 296 I CA -3.625 57.761 61.300 0.143 0.000 1.019 296 I CB 2.238 40.262 38.000 0.040 0.000 1.227 296 I HN 0.257 nan 8.210 nan 0.000 0.434 297 P HA 0.119 nan 4.420 nan 0.000 0.265 297 P C -0.837 176.387 177.300 -0.126 0.000 1.193 297 P CA -0.108 62.874 63.100 -0.197 0.000 0.765 297 P CB 0.440 32.031 31.700 -0.182 0.000 0.823 298 R N 2.636 123.027 120.500 -0.181 0.000 2.585 298 R HA 0.286 4.624 4.340 -0.003 0.000 0.275 298 R C 1.413 177.665 176.300 -0.081 0.000 1.018 298 R CA 1.650 57.687 56.100 -0.105 0.000 1.072 298 R CB -0.781 29.435 30.300 -0.139 0.000 0.953 298 R HN 0.820 nan 8.270 nan 0.000 0.419 299 G N 2.534 111.303 108.800 -0.051 0.000 2.179 299 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.260 299 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.260 299 G C 0.504 175.389 174.900 -0.025 0.000 0.977 299 G CA 0.299 45.377 45.100 -0.037 0.000 0.641 299 G HN 0.588 nan 8.290 nan 0.000 0.533 300 Q N -0.767 119.019 119.800 -0.023 0.000 2.282 300 Q HA 0.330 4.668 4.340 -0.003 0.000 0.206 300 Q C 2.348 178.347 176.000 -0.002 0.000 0.878 300 Q CA 0.289 56.087 55.803 -0.009 0.000 0.944 300 Q CB 0.312 29.048 28.738 -0.003 0.000 1.100 300 Q HN 0.595 nan 8.270 nan 0.000 0.509 301 L N 2.111 123.330 121.223 -0.007 0.000 2.131 301 L HA -0.161 4.176 4.340 -0.003 0.000 0.210 301 L C 2.159 179.030 176.870 0.003 0.000 1.092 301 L CA 1.788 56.625 54.840 -0.006 0.000 0.759 301 L CB -0.303 41.749 42.059 -0.012 0.000 0.903 301 L HN 0.072 nan 8.230 nan 0.000 0.435 302 K N -0.826 119.576 120.400 0.003 0.000 2.360 302 K HA -0.167 4.151 4.320 -0.003 0.000 0.201 302 K C 1.001 177.611 176.600 0.017 0.000 1.046 302 K CA 1.969 58.262 56.287 0.009 0.000 0.945 302 K CB -0.777 31.726 32.500 0.006 0.000 0.750 302 K HN 0.555 nan 8.250 nan 0.000 0.464 303 N N 0.515 119.226 118.700 0.018 0.000 2.280 303 N HA 0.049 4.787 4.740 -0.003 0.000 0.192 303 N C -0.359 175.174 175.510 0.039 0.000 1.109 303 N CA -0.452 52.614 53.050 0.026 0.000 0.855 303 N CB 0.228 38.729 38.487 0.022 0.000 0.974 303 N HN 0.018 nan 8.380 nan 0.000 0.482 304 L N 1.899 123.145 121.223 0.039 0.000 2.462 304 L HA 0.131 4.469 4.340 -0.003 0.000 0.272 304 L C -0.405 176.518 176.870 0.087 0.000 1.166 304 L CA 0.453 55.329 54.840 0.059 0.000 0.880 304 L CB 0.266 42.344 42.059 0.031 0.000 1.142 304 L HN -0.110 nan 8.230 nan 0.000 0.473 305 K N 4.576 125.048 120.400 0.121 0.000 2.318 305 K HA 0.841 5.159 4.320 -0.003 0.000 0.249 305 K C -1.107 175.602 176.600 0.182 0.000 0.942 305 K CA -0.623 55.739 56.287 0.125 0.000 0.808 305 K CB 2.015 34.569 32.500 0.089 0.000 1.189 305 K HN 0.672 nan 8.250 nan 0.000 0.428 306 A N 0.825 123.737 122.820 0.154 0.000 2.401 306 A HA 0.746 5.064 4.320 -0.003 0.000 0.310 306 A C -0.690 176.963 177.584 0.114 0.000 1.075 306 A CA -0.548 51.539 52.037 0.083 0.000 0.746 306 A CB 1.245 20.279 19.000 0.057 0.000 1.277 306 A HN 0.748 nan 8.150 nan 0.000 0.425 307 S N 0.068 115.814 115.700 0.076 0.000 2.618 307 S HA 0.847 5.315 4.470 -0.003 0.000 0.277 307 S C -0.927 173.827 174.600 0.257 0.000 1.138 307 S CA -0.577 57.719 58.200 0.162 0.000 0.844 307 S CB 1.194 64.401 63.200 0.010 0.000 1.127 307 S HN 1.730 nan 8.310 nan 0.000 0.474 308 Y N -1.107 119.240 120.300 0.078 0.000 2.570 308 Y HA 0.906 5.454 4.550 -0.004 0.000 0.345 308 Y C -0.776 175.103 175.900 -0.035 0.000 1.014 308 Y CA -0.939 57.173 58.100 0.020 0.000 1.063 308 Y CB 1.567 39.965 38.460 -0.103 0.000 1.272 308 Y HN 0.698 nan 8.280 nan 0.000 0.477 309 T N 3.541 118.081 114.554 -0.023 0.000 2.971 309 T HA 0.470 4.818 4.350 -0.003 0.000 0.304 309 T C -0.890 173.832 174.700 0.037 0.000 1.038 309 T CA -0.642 61.400 62.100 -0.097 0.000 1.007 309 T CB 1.083 69.907 68.868 -0.073 0.000 1.055 309 T HN 0.690 nan 8.240 nan 0.000 0.451 310 L N 1.919 123.164 121.223 0.036 0.000 2.379 310 L HA 0.381 4.719 4.340 -0.003 0.000 0.269 310 L C 1.755 178.640 176.870 0.024 0.000 1.084 310 L CA -0.530 54.347 54.840 0.062 0.000 0.802 310 L CB 1.011 43.116 42.059 0.076 0.000 1.175 310 L HN 0.715 nan 8.230 nan 0.000 0.448 311 T N -0.207 114.362 114.554 0.025 0.000 2.732 311 T HA -0.101 4.247 4.350 -0.003 0.000 0.261 311 T C 0.398 175.102 174.700 0.006 0.000 1.040 311 T CA 1.043 63.150 62.100 0.012 0.000 1.145 311 T CB -0.125 68.751 68.868 0.013 0.000 0.866 311 T HN 0.702 nan 8.240 nan 0.000 0.427 312 E N 1.908 122.115 120.200 0.012 0.000 2.166 312 E HA 0.257 4.605 4.350 -0.003 0.000 0.275 312 E C -2.219 174.390 176.600 0.014 0.000 0.941 312 E CA -2.297 54.107 56.400 0.006 0.000 0.784 312 E CB 1.912 31.615 29.700 0.005 0.000 1.115 312 E HN 0.012 nan 8.360 nan 0.000 0.399 313 P HA -0.167 nan 4.420 nan 0.000 0.218 313 P C -0.195 177.130 177.300 0.043 0.000 1.148 313 P CA 1.196 64.306 63.100 0.016 0.000 0.822 313 P CB 0.269 31.967 31.700 -0.004 0.000 0.784 314 Q N -0.038 119.776 119.800 0.023 0.000 2.333 314 Q HA 0.361 4.699 4.340 -0.003 0.000 0.268 314 Q C -0.707 175.350 176.000 0.094 0.000 1.007 314 Q CA -0.933 54.912 55.803 0.070 0.000 0.810 314 Q CB 1.829 30.491 28.738 -0.127 0.000 1.264 314 Q HN 0.026 nan 8.270 nan 0.000 0.452 315 L N 2.972 124.304 121.223 0.181 0.000 2.290 315 L HA 0.377 4.715 4.340 -0.003 0.000 0.284 315 L C 0.402 177.369 176.870 0.162 0.000 1.078 315 L CA 0.315 55.229 54.840 0.123 0.000 0.815 315 L CB 0.981 43.086 42.059 0.076 0.000 1.162 315 L HN 0.635 nan 8.230 nan 0.000 0.435 316 T N 1.111 115.728 114.554 0.106 0.000 2.885 316 T HA 0.873 5.220 4.350 -0.003 0.000 0.285 316 T C 0.074 174.839 174.700 0.110 0.000 1.019 316 T CA -0.758 61.416 62.100 0.123 0.000 1.010 316 T CB 1.664 70.615 68.868 0.138 0.000 1.022 316 T HN 0.704 nan 8.240 nan 0.000 0.466 317 A N 3.302 126.199 122.820 0.129 0.000 2.327 317 A HA 0.650 4.968 4.320 -0.003 0.000 0.255 317 A C -2.008 175.640 177.584 0.107 0.000 1.099 317 A CA -1.399 50.700 52.037 0.103 0.000 0.801 317 A CB -0.756 18.310 19.000 0.111 0.000 1.062 317 A HN 0.803 nan 8.150 nan 0.000 0.496 318 P HA 0.366 nan 4.420 nan 0.000 0.275 318 P C -1.186 176.141 177.300 0.045 0.000 1.228 318 P CA 0.157 63.291 63.100 0.056 0.000 0.786 318 P CB 0.566 32.292 31.700 0.044 0.000 0.927 319 L N 2.855 124.099 121.223 0.035 0.000 2.333 319 L HA 0.449 4.787 4.340 -0.003 0.000 0.280 319 L C 0.679 177.562 176.870 0.021 0.000 1.004 319 L CA -0.688 54.168 54.840 0.027 0.000 0.820 319 L CB 1.733 43.805 42.059 0.021 0.000 1.247 319 L HN 0.219 nan 8.230 nan 0.000 0.416 320 K N 2.653 123.065 120.400 0.020 0.000 2.159 320 K HA 0.307 4.625 4.320 -0.003 0.000 0.266 320 K C -0.449 176.161 176.600 0.016 0.000 0.975 320 K CA -0.963 55.334 56.287 0.017 0.000 0.865 320 K CB 2.117 34.628 32.500 0.018 0.000 1.087 320 K HN 0.370 nan 8.250 nan 0.000 0.446 321 K N 0.746 121.155 120.400 0.015 0.000 2.504 321 K HA -0.152 4.166 4.320 -0.003 0.000 0.278 321 K C 0.800 177.410 176.600 0.017 0.000 1.025 321 K CA 1.557 57.853 56.287 0.015 0.000 1.093 321 K CB -0.125 32.384 32.500 0.015 0.000 0.873 321 K HN 0.826 nan 8.250 nan 0.000 0.483 322 G N 2.392 111.203 108.800 0.018 0.000 2.225 322 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.254 322 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.254 322 G C 0.065 174.976 174.900 0.018 0.000 0.988 322 G CA 0.462 45.573 45.100 0.019 0.000 0.625 322 G HN 0.720 nan 8.290 nan 0.000 0.527 323 Q N 0.669 120.480 119.800 0.018 0.000 2.330 323 Q HA 0.439 4.777 4.340 -0.003 0.000 0.279 323 Q C 0.536 176.547 176.000 0.019 0.000 1.024 323 Q CA 0.192 56.005 55.803 0.018 0.000 0.900 323 Q CB 1.179 29.928 28.738 0.018 0.000 1.221 323 Q HN 0.901 nan 8.270 nan 0.000 0.396 324 V N 5.509 125.434 119.914 0.019 0.000 2.432 324 V HA 0.312 4.430 4.120 -0.003 0.000 0.275 324 V C 0.235 176.342 176.094 0.022 0.000 1.043 324 V CA 0.264 62.577 62.300 0.021 0.000 0.925 324 V CB 1.174 33.008 31.823 0.019 0.000 0.985 324 V HN 0.765 nan 8.190 nan 0.000 0.466 325 V N 3.591 123.521 119.914 0.027 0.000 3.398 325 V HA 0.893 5.011 4.120 -0.003 0.000 0.298 325 V C 0.588 176.704 176.094 0.036 0.000 1.496 325 V CA 0.740 63.057 62.300 0.028 0.000 1.044 325 V CB -0.404 31.435 31.823 0.026 0.000 0.880 325 V HN 1.409 nan 8.190 nan 0.000 0.443 326 G N 0.581 109.404 108.800 0.040 0.000 2.392 326 G HA2 0.529 4.487 3.960 -0.003 0.000 0.260 326 G HA3 0.529 4.487 3.960 -0.003 0.000 0.260 326 G C -0.686 174.242 174.900 0.047 0.000 1.226 326 G CA 0.367 45.495 45.100 0.047 0.000 0.913 326 G HN 0.929 nan 8.290 nan 0.000 0.483 327 T N -1.751 112.836 114.554 0.055 0.000 2.903 327 T HA 0.745 5.093 4.350 -0.003 0.000 0.299 327 T C -0.858 173.880 174.700 0.063 0.000 1.093 327 T CA -0.608 61.516 62.100 0.040 0.000 1.002 327 T CB 1.943 70.818 68.868 0.012 0.000 1.127 327 T HN 0.632 nan 8.240 nan 0.000 0.488 328 I N 1.788 122.368 120.570 0.016 0.000 2.377 328 I HA 0.431 4.599 4.170 -0.003 0.000 0.293 328 I C -0.555 175.416 176.117 -0.242 0.000 0.987 328 I CA -0.728 60.535 61.300 -0.061 0.000 1.185 328 I CB 1.497 39.407 38.000 -0.150 0.000 1.341 328 I HN 0.627 nan 8.210 nan 0.000 0.455 329 D N 6.036 126.272 120.400 -0.273 0.000 2.362 329 D HA 0.439 5.076 4.640 -0.003 0.000 0.247 329 D C -1.028 175.037 176.300 -0.392 0.000 1.050 329 D CA -0.185 53.672 54.000 -0.238 0.000 0.839 329 D CB 2.277 43.026 40.800 -0.085 0.000 1.283 329 D HN 0.134 nan 8.370 nan 0.000 0.477 330 F N 1.114 121.080 119.950 0.025 0.000 2.469 330 F HA 0.357 4.882 4.527 -0.003 0.000 0.332 330 F C 0.629 176.441 175.800 0.021 0.000 1.103 330 F CA -0.672 57.337 58.000 0.016 0.000 0.979 330 F CB 1.645 40.645 39.000 0.001 0.000 1.137 330 F HN -0.031 nan 8.300 nan 0.000 0.463 331 Q N 2.601 122.520 119.800 0.198 0.000 2.413 331 Q HA 0.751 5.089 4.340 -0.003 0.000 0.276 331 Q C -1.780 174.282 176.000 0.104 0.000 1.099 331 Q CA -1.122 54.753 55.803 0.120 0.000 0.814 331 Q CB 3.242 32.026 28.738 0.076 0.000 1.379 331 Q HN 0.466 nan 8.270 nan 0.000 0.436 332 L N 2.256 123.525 121.223 0.077 0.000 2.438 332 L HA 0.422 4.760 4.340 -0.003 0.000 0.270 332 L C -1.071 175.827 176.870 0.046 0.000 0.972 332 L CA -0.247 54.628 54.840 0.059 0.000 0.831 332 L CB 1.849 43.943 42.059 0.057 0.000 1.273 332 L HN 0.635 nan 8.230 nan 0.000 0.405 333 N N 3.919 122.641 118.700 0.038 0.000 2.707 333 N HA -0.237 4.501 4.740 -0.003 0.000 0.253 333 N C 0.885 176.412 175.510 0.028 0.000 0.998 333 N CA 1.301 54.369 53.050 0.030 0.000 0.751 333 N CB -1.000 37.502 38.487 0.025 0.000 0.920 333 N HN 1.122 nan 8.380 nan 0.000 0.539 334 G N -1.532 107.287 108.800 0.031 0.000 2.316 334 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.203 334 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.203 334 G C -0.293 174.623 174.900 0.027 0.000 0.999 334 G CA 0.263 45.379 45.100 0.025 0.000 0.649 334 G HN 0.697 nan 8.290 nan 0.000 0.489 335 K N 0.437 120.858 120.400 0.035 0.000 2.464 335 K HA 0.712 5.030 4.320 -0.003 0.000 0.253 335 K C -0.773 175.854 176.600 0.046 0.000 0.933 335 K CA -0.373 55.935 56.287 0.034 0.000 0.801 335 K CB 1.969 34.488 32.500 0.031 0.000 1.271 335 K HN 0.391 nan 8.250 nan 0.000 0.430 336 S N 1.916 117.641 115.700 0.042 0.000 2.549 336 S HA 0.193 4.661 4.470 -0.003 0.000 0.283 336 S C 1.028 175.667 174.600 0.066 0.000 1.320 336 S CA -0.631 57.602 58.200 0.054 0.000 1.058 336 S CB -0.227 62.995 63.200 0.036 0.000 0.882 336 S HN 0.660 nan 8.310 nan 0.000 0.498 337 I N 1.232 121.859 120.570 0.096 0.000 4.323 337 I HA 0.566 4.734 4.170 -0.003 0.000 0.328 337 I C 0.205 176.384 176.117 0.104 0.000 1.310 337 I CA -0.343 61.013 61.300 0.093 0.000 1.186 337 I CB 0.181 38.238 38.000 0.095 0.000 1.130 337 I HN 0.601 nan 8.210 nan 0.000 0.411 338 E N 1.562 121.853 120.200 0.152 0.000 2.354 338 E HA 0.353 4.700 4.350 -0.003 0.000 0.283 338 E C -1.562 175.131 176.600 0.156 0.000 0.938 338 E CA -0.637 55.865 56.400 0.169 0.000 0.777 338 E CB 1.909 31.747 29.700 0.231 0.000 1.222 338 E HN 0.287 nan 8.360 nan 0.000 0.423 339 Q N 3.714 123.569 119.800 0.092 0.000 2.356 339 Q HA 0.497 4.835 4.340 -0.003 0.000 0.270 339 Q C -1.289 174.738 176.000 0.045 0.000 1.058 339 Q CA -0.884 54.943 55.803 0.040 0.000 0.802 339 Q CB 1.324 30.072 28.738 0.017 0.000 1.303 339 Q HN 0.421 nan 8.270 nan 0.000 0.444 340 R N 2.943 123.456 120.500 0.021 0.000 2.837 340 R HA 0.571 4.909 4.340 -0.003 0.000 0.271 340 R C -2.716 173.597 176.300 0.022 0.000 0.993 340 R CA -2.389 53.733 56.100 0.037 0.000 0.931 340 R CB 1.289 31.640 30.300 0.084 0.000 1.206 340 R HN 0.582 nan 8.270 nan 0.000 0.474 341 P HA 0.066 nan 4.420 nan 0.000 0.268 341 P C -0.509 176.817 177.300 0.045 0.000 1.205 341 P CA -0.409 62.709 63.100 0.029 0.000 0.771 341 P CB 0.470 32.184 31.700 0.023 0.000 0.858 342 L N 5.428 126.683 121.223 0.055 0.000 2.264 342 L HA 0.485 4.823 4.340 -0.003 0.000 0.289 342 L C -0.333 176.566 176.870 0.048 0.000 1.044 342 L CA -0.309 54.574 54.840 0.072 0.000 0.807 342 L CB -0.319 41.795 42.059 0.091 0.000 1.192 342 L HN 0.268 nan 8.230 nan 0.000 0.425 343 I N 3.339 123.936 120.570 0.045 0.000 2.740 343 I HA 0.647 4.814 4.170 -0.003 0.000 0.303 343 I C -0.307 175.824 176.117 0.023 0.000 1.044 343 I CA -1.247 60.072 61.300 0.031 0.000 1.064 343 I CB 2.065 40.082 38.000 0.029 0.000 1.249 343 I HN 0.430 nan 8.210 nan 0.000 0.433 344 V N 5.754 125.678 119.914 0.017 0.000 2.614 344 V HA 0.211 4.329 4.120 -0.003 0.000 0.291 344 V C 0.484 176.585 176.094 0.012 0.000 1.049 344 V CA -0.165 62.141 62.300 0.009 0.000 1.038 344 V CB 1.303 33.130 31.823 0.007 0.000 0.980 344 V HN 0.908 nan 8.190 nan 0.000 0.481 345 M N 4.097 123.702 119.600 0.008 0.000 2.337 345 M HA 0.386 4.864 4.480 -0.003 0.000 0.256 345 M C 0.262 176.566 176.300 0.008 0.000 1.075 345 M CA 0.378 55.685 55.300 0.012 0.000 1.024 345 M CB -0.843 31.765 32.600 0.013 0.000 1.429 345 M HN 0.978 nan 8.290 nan 0.000 0.497 346 E N -0.166 120.037 120.200 0.004 0.000 2.335 346 E HA 0.369 4.717 4.350 -0.003 0.000 0.280 346 E C -1.239 175.363 176.600 0.004 0.000 0.918 346 E CA -0.630 55.772 56.400 0.003 0.000 0.765 346 E CB 0.648 30.346 29.700 -0.003 0.000 1.218 346 E HN 0.065 nan 8.360 nan 0.000 0.425 347 N N 0.948 119.652 118.700 0.007 0.000 2.412 347 N HA 0.182 4.919 4.740 -0.003 0.000 0.258 347 N C -0.987 174.528 175.510 0.007 0.000 1.236 347 N CA 0.149 53.204 53.050 0.009 0.000 0.882 347 N CB 0.787 39.281 38.487 0.011 0.000 1.066 347 N HN 0.215 nan 8.380 nan 0.000 0.465 348 V N 2.646 122.566 119.914 0.011 0.000 2.376 348 V HA 0.149 4.266 4.120 -0.003 0.000 0.287 348 V C 0.143 176.251 176.094 0.024 0.000 1.015 348 V CA -0.879 61.428 62.300 0.013 0.000 0.834 348 V CB 1.077 32.905 31.823 0.009 0.000 1.001 348 V HN 0.638 nan 8.190 nan 0.000 0.428 349 E N 3.448 123.663 120.200 0.024 0.000 2.374 349 E HA 0.309 4.657 4.350 -0.003 0.000 0.260 349 E C -0.238 176.389 176.600 0.046 0.000 1.101 349 E CA -0.631 55.788 56.400 0.031 0.000 0.907 349 E CB 1.334 31.048 29.700 0.025 0.000 1.014 349 E HN 0.651 nan 8.360 nan 0.000 0.427 350 E N 0.502 120.734 120.200 0.053 0.000 2.481 350 E HA 0.079 4.427 4.350 -0.003 0.000 0.263 350 E C 0.448 177.086 176.600 0.063 0.000 0.992 350 E CA 0.271 56.713 56.400 0.071 0.000 0.938 350 E CB 0.436 30.172 29.700 0.059 0.000 0.933 350 E HN 0.588 nan 8.360 nan 0.000 0.453 351 G N 0.785 109.636 108.800 0.084 0.000 2.588 351 G HA2 0.572 4.530 3.960 -0.003 0.000 0.281 351 G HA3 0.572 4.530 3.960 -0.003 0.000 0.281 351 G C 0.065 174.993 174.900 0.046 0.000 1.236 351 G CA 0.187 45.329 45.100 0.070 0.000 0.969 351 G HN 0.710 nan 8.290 nan 0.000 0.504 352 G N 0.000 108.822 108.800 0.037 0.000 5.446 352 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 352 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 352 G CA 0.000 45.114 45.100 0.023 0.000 0.502 352 G HN 0.000 nan 8.290 nan 0.000 0.925