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 2ow3_1_B DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSSGEKKD EVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SXICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE NPNYTEFKFP QIKAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHARI DATA SEQUENCE QA 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.570 174.600 -0.050 0.000 1.055 35 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 35 S CB 0.000 63.176 63.200 -0.039 0.000 0.593 36 K N 2.684 123.055 120.400 -0.050 0.000 2.121 36 K HA 0.313 4.633 4.320 0.000 0.000 0.235 36 K C -0.467 176.072 176.600 -0.102 0.000 1.200 36 K CA -0.117 56.132 56.287 -0.064 0.000 1.115 36 K CB -0.128 32.344 32.500 -0.046 0.000 1.474 36 K HN 0.552 nan 8.250 nan 0.000 0.295 37 V N 2.755 122.595 119.914 -0.123 0.000 2.465 37 V HA 0.153 4.273 4.120 0.000 0.000 0.279 37 V C 0.254 176.192 176.094 -0.260 0.000 1.045 37 V CA -0.437 61.752 62.300 -0.183 0.000 0.938 37 V CB 1.648 33.385 31.823 -0.143 0.000 0.986 37 V HN 0.522 nan 8.190 nan 0.000 0.467 38 T N 3.602 117.884 114.554 -0.454 0.000 2.824 38 T HA 0.550 4.901 4.350 0.000 0.000 0.280 38 T C -0.127 174.227 174.700 -0.576 0.000 0.995 38 T CA -0.351 61.418 62.100 -0.552 0.000 1.009 38 T CB 1.366 69.758 68.868 -0.793 0.000 0.955 38 T HN 0.740 nan 8.240 nan 0.000 0.452 39 T N 2.593 116.933 114.554 -0.357 0.000 2.848 39 T HA 0.700 5.051 4.350 0.000 0.000 0.285 39 T C -0.349 174.206 174.700 -0.241 0.000 0.995 39 T CA -0.730 61.207 62.100 -0.272 0.000 0.970 39 T CB 1.306 70.062 68.868 -0.187 0.000 0.976 39 T HN 0.632 nan 8.240 nan 0.000 0.441 40 V N -0.224 119.519 119.914 -0.284 0.000 3.159 40 V HA 0.825 4.945 4.120 0.000 0.000 0.308 40 V C -0.837 175.090 176.094 -0.278 0.000 1.190 40 V CA -1.104 61.005 62.300 -0.318 0.000 1.037 40 V CB 1.969 33.401 31.823 -0.651 0.000 1.060 40 V HN 0.561 nan 8.190 nan 0.000 0.437 41 V N 2.263 122.067 119.914 -0.182 0.000 2.270 41 V HA 0.739 4.859 4.120 0.000 0.000 0.263 41 V C 0.711 176.747 176.094 -0.097 0.000 1.066 41 V CA 0.326 62.555 62.300 -0.117 0.000 0.857 41 V CB 0.319 32.115 31.823 -0.044 0.000 1.099 41 V HN 1.264 nan 8.190 nan 0.000 0.476 42 A N 3.571 126.300 122.820 -0.151 0.000 2.292 42 A HA 0.706 5.027 4.320 0.000 0.000 0.319 42 A C 0.440 177.991 177.584 -0.056 0.000 1.206 42 A CA -0.389 51.600 52.037 -0.079 0.000 0.835 42 A CB 0.601 19.528 19.000 -0.121 0.000 1.164 42 A HN 0.613 nan 8.150 nan 0.000 0.505 43 T N 5.342 119.736 114.554 -0.267 0.000 2.794 43 T HA 0.401 4.752 4.350 0.000 0.000 0.296 43 T C -2.355 172.165 174.700 -0.300 0.000 0.949 43 T CA -0.522 61.350 62.100 -0.380 0.000 1.101 43 T CB 0.582 69.008 68.868 -0.736 0.000 0.905 43 T HN 0.456 nan 8.240 nan 0.000 0.516 44 P HA 0.144 nan 4.420 nan 0.000 0.270 44 P C 1.074 178.379 177.300 0.008 0.000 1.227 44 P CA -0.133 62.923 63.100 -0.073 0.000 0.788 44 P CB 0.400 32.066 31.700 -0.055 0.000 0.926 45 G N 0.567 109.351 108.800 -0.027 0.000 2.441 45 G HA2 -0.130 3.830 3.960 0.000 0.000 0.212 45 G HA3 -0.130 3.830 3.960 0.000 0.000 0.212 45 G C 0.856 175.783 174.900 0.045 0.000 1.164 45 G CA 0.280 45.423 45.100 0.072 0.000 0.811 45 G HN 0.597 nan 8.290 nan 0.000 0.535 46 Q N 0.168 119.965 119.800 -0.004 0.000 2.322 46 Q HA 0.207 4.547 4.340 0.000 0.000 0.250 46 Q C 1.421 177.430 176.000 0.015 0.000 0.853 46 Q CA 0.417 56.222 55.803 0.002 0.000 0.951 46 Q CB 0.128 28.858 28.738 -0.014 0.000 1.114 46 Q HN 0.257 nan 8.270 nan 0.000 0.523 47 G N 3.517 112.320 108.800 0.006 0.000 2.583 47 G HA2 0.331 4.291 3.960 0.000 0.000 0.275 47 G HA3 0.331 4.291 3.960 0.000 0.000 0.275 47 G C -2.002 172.917 174.900 0.033 0.000 1.342 47 G CA -0.593 44.516 45.100 0.014 0.000 1.030 47 G HN 0.103 nan 8.290 nan 0.000 0.520 48 P HA 0.128 nan 4.420 nan 0.000 0.272 48 P C -0.612 176.715 177.300 0.046 0.000 1.240 48 P CA -0.454 62.670 63.100 0.040 0.000 0.791 48 P CB 0.737 32.457 31.700 0.033 0.000 0.978 49 D N 1.844 122.278 120.400 0.056 0.000 2.597 49 D HA 0.006 4.646 4.640 0.000 0.000 0.228 49 D C -0.429 175.896 176.300 0.041 0.000 1.120 49 D CA 0.124 54.162 54.000 0.063 0.000 1.083 49 D CB -0.432 40.420 40.800 0.087 0.000 1.116 49 D HN 0.079 nan 8.370 nan 0.000 0.487 50 R N 3.299 123.815 120.500 0.027 0.000 2.415 50 R HA 0.322 4.662 4.340 0.000 0.000 0.292 50 R C -2.477 173.831 176.300 0.014 0.000 1.295 50 R CA -1.746 54.366 56.100 0.021 0.000 1.137 50 R CB 1.184 31.498 30.300 0.022 0.000 1.135 50 R HN 0.215 nan 8.270 nan 0.000 0.560 51 P HA 0.048 nan 4.420 nan 0.000 0.269 51 P C -0.429 176.873 177.300 0.003 0.000 1.217 51 P CA 0.043 63.138 63.100 -0.007 0.000 0.783 51 P CB 0.764 32.457 31.700 -0.011 0.000 0.898 52 Q N 0.109 119.907 119.800 -0.002 0.000 2.484 52 Q HA 0.342 4.682 4.340 0.000 0.000 0.285 52 Q C -0.711 175.244 176.000 -0.076 0.000 1.097 52 Q CA -0.887 54.908 55.803 -0.015 0.000 0.802 52 Q CB 2.129 30.887 28.738 0.032 0.000 1.444 52 Q HN 0.395 nan 8.270 nan 0.000 0.429 53 E N 1.185 121.337 120.200 -0.080 0.000 2.194 53 E HA 0.346 4.697 4.350 0.000 0.000 0.284 53 E C -1.064 175.442 176.600 -0.157 0.000 1.035 53 E CA -0.255 56.076 56.400 -0.116 0.000 0.836 53 E CB 1.380 31.029 29.700 -0.085 0.000 1.070 53 E HN 0.146 nan 8.360 nan 0.000 0.401 54 V N 2.434 122.214 119.914 -0.223 0.000 2.638 54 V HA 0.299 4.419 4.120 0.000 0.000 0.306 54 V C -0.294 175.698 176.094 -0.171 0.000 1.052 54 V CA -0.686 61.460 62.300 -0.258 0.000 0.885 54 V CB 2.129 33.655 31.823 -0.494 0.000 0.999 54 V HN 0.556 nan 8.190 nan 0.000 0.424 55 S N 3.549 119.187 115.700 -0.103 0.000 2.513 55 S HA 0.915 5.385 4.470 0.000 0.000 0.299 55 S C -1.286 173.321 174.600 0.012 0.000 1.087 55 S CA -0.582 57.555 58.200 -0.105 0.000 1.012 55 S CB 1.636 64.758 63.200 -0.130 0.000 1.044 55 S HN 0.805 nan 8.310 nan 0.000 0.485 56 Y N -1.004 119.226 120.300 -0.117 0.000 2.670 56 Y HA 0.857 5.408 4.550 0.000 0.000 0.334 56 Y C -0.280 175.583 175.900 -0.063 0.000 1.185 56 Y CA -0.853 57.199 58.100 -0.080 0.000 1.053 56 Y CB 1.124 39.541 38.460 -0.071 0.000 1.298 56 Y HN 0.576 nan 8.280 nan 0.000 0.459 57 T N -1.439 113.176 114.554 0.102 0.000 2.584 57 T HA 0.337 4.687 4.350 0.000 0.000 0.273 57 T C -1.321 173.439 174.700 0.100 0.000 0.978 57 T CA 0.162 62.278 62.100 0.025 0.000 1.159 57 T CB 0.443 69.292 68.868 -0.032 0.000 1.556 57 T HN 0.849 nan 8.240 nan 0.000 0.472 58 D N 1.118 121.547 120.400 0.049 0.000 2.811 58 D HA -0.105 4.535 4.640 0.000 0.000 0.231 58 D C -0.298 176.049 176.300 0.079 0.000 1.157 58 D CA 1.107 55.135 54.000 0.046 0.000 0.716 58 D CB -1.890 38.925 40.800 0.024 0.000 1.077 58 D HN 0.528 nan 8.370 nan 0.000 0.428 59 T N 1.117 115.737 114.554 0.111 0.000 2.834 59 T HA 0.324 4.674 4.350 0.000 0.000 0.298 59 T C 0.729 175.541 174.700 0.187 0.000 0.966 59 T CA -0.053 62.150 62.100 0.173 0.000 1.141 59 T CB 1.275 70.239 68.868 0.160 0.000 0.905 59 T HN 0.313 nan 8.240 nan 0.000 0.535 60 K N 0.615 121.155 120.400 0.235 0.000 2.551 60 K HA 0.543 4.863 4.320 0.000 0.000 0.269 60 K C -1.667 174.991 176.600 0.097 0.000 0.949 60 K CA -1.037 55.347 56.287 0.162 0.000 0.849 60 K CB 1.263 33.808 32.500 0.075 0.000 1.411 60 K HN 0.217 nan 8.250 nan 0.000 0.432 61 V N 3.727 123.606 119.914 -0.057 0.000 2.455 61 V HA 0.147 4.267 4.120 0.000 0.000 0.273 61 V C 1.188 177.220 176.094 -0.103 0.000 1.045 61 V CA -0.319 61.822 62.300 -0.264 0.000 0.976 61 V CB 0.443 32.089 31.823 -0.296 0.000 0.993 61 V HN 0.851 nan 8.190 nan 0.000 0.475 62 I N 1.732 122.261 120.570 -0.068 0.000 4.139 62 I HA 0.656 4.826 4.170 0.000 0.000 0.335 62 I C 0.747 176.900 176.117 0.060 0.000 1.327 62 I CA 0.147 61.461 61.300 0.024 0.000 1.112 62 I CB 0.723 38.772 38.000 0.082 0.000 1.058 62 I HN 0.597 nan 8.210 nan 0.000 0.396 63 G N 1.335 110.170 108.800 0.059 0.000 2.746 63 G HA2 0.450 4.410 3.960 0.000 0.000 0.297 63 G HA3 0.450 4.410 3.960 0.000 0.000 0.297 63 G C -2.027 172.914 174.900 0.069 0.000 1.426 63 G CA -0.444 44.785 45.100 0.215 0.000 0.989 63 G HN 0.075 nan 8.290 nan 0.000 0.520 64 N N 0.295 118.965 118.700 -0.050 0.000 2.751 64 N HA 0.529 5.269 4.740 0.000 0.000 0.234 64 N C 0.038 175.319 175.510 -0.382 0.000 1.403 64 N CA 0.274 53.193 53.050 -0.218 0.000 0.747 64 N CB 0.972 39.383 38.487 -0.128 0.000 1.326 64 N HN 0.965 nan 8.380 nan 0.000 0.532 65 G N -0.744 107.551 108.800 -0.841 0.000 3.021 65 G HA2 0.302 4.262 3.960 0.000 0.000 0.290 65 G HA3 0.302 4.262 3.960 0.000 0.000 0.290 65 G C 0.710 175.163 174.900 -0.745 0.000 1.291 65 G CA -0.069 44.535 45.100 -0.828 0.000 0.834 65 G HN 0.236 nan 8.290 nan 0.000 0.564 66 S N -0.318 115.106 115.700 -0.461 0.000 2.392 66 S HA -0.224 4.247 4.470 0.000 0.000 0.232 66 S C 2.027 176.524 174.600 -0.171 0.000 1.041 66 S CA 2.311 60.378 58.200 -0.222 0.000 1.026 66 S CB -0.742 62.413 63.200 -0.075 0.000 0.845 66 S HN 0.957 nan 8.310 nan 0.000 0.465 67 F N 1.679 121.611 119.950 -0.030 0.000 2.771 67 F HA 0.529 5.057 4.527 0.000 0.000 0.299 67 F C 1.324 177.117 175.800 -0.011 0.000 1.177 67 F CA -0.523 57.462 58.000 -0.025 0.000 1.450 67 F CB -1.085 37.897 39.000 -0.031 0.000 1.114 67 F HN 0.534 nan 8.300 nan 0.000 0.587 68 G N 0.053 108.699 108.800 -0.256 0.000 2.443 68 G HA2 0.002 3.962 3.960 0.000 0.000 0.209 68 G HA3 0.002 3.962 3.960 0.000 0.000 0.209 68 G C -1.330 173.478 174.900 -0.154 0.000 1.176 68 G CA -0.542 44.494 45.100 -0.107 0.000 1.074 68 G HN 0.384 nan 8.290 nan 0.000 0.577 69 V N 0.205 120.124 119.914 0.007 0.000 2.577 69 V HA 0.677 4.798 4.120 0.000 0.000 0.303 69 V C -0.125 176.012 176.094 0.071 0.000 1.042 69 V CA -0.601 61.693 62.300 -0.010 0.000 0.872 69 V CB 1.513 33.330 31.823 -0.011 0.000 0.998 69 V HN 1.032 nan 8.190 nan 0.000 0.423 70 V N 5.172 125.097 119.914 0.020 0.000 2.588 70 V HA 0.567 4.687 4.120 0.000 0.000 0.304 70 V C -1.224 174.829 176.094 -0.069 0.000 1.042 70 V CA -0.767 61.588 62.300 0.091 0.000 0.877 70 V CB 1.975 33.903 31.823 0.176 0.000 0.996 70 V HN 0.749 nan 8.190 nan 0.000 0.425 71 Y N 1.970 122.314 120.300 0.073 0.000 2.487 71 Y HA 0.552 5.102 4.550 0.001 0.000 0.337 71 Y C 0.330 176.261 175.900 0.052 0.000 1.076 71 Y CA -0.523 57.611 58.100 0.058 0.000 1.115 71 Y CB 1.538 40.026 38.460 0.047 0.000 1.235 71 Y HN 0.516 nan 8.280 nan 0.000 0.468 72 Q N 1.418 121.322 119.800 0.173 0.000 2.235 72 Q HA 0.835 5.175 4.340 0.000 0.000 0.256 72 Q C -1.330 174.697 176.000 0.044 0.000 0.951 72 Q CA -0.674 55.157 55.803 0.046 0.000 0.890 72 Q CB 1.743 30.430 28.738 -0.085 0.000 1.279 72 Q HN 0.882 nan 8.270 nan 0.000 0.444 73 A N 2.891 125.699 122.820 -0.020 0.000 2.588 73 A HA 0.669 4.990 4.320 0.000 0.000 0.290 73 A C -1.810 175.769 177.584 -0.008 0.000 1.136 73 A CA -0.705 51.345 52.037 0.022 0.000 0.681 73 A CB 1.923 20.930 19.000 0.012 0.000 1.282 73 A HN 0.609 nan 8.150 nan 0.000 0.421 74 K N 1.027 121.457 120.400 0.050 0.000 2.471 74 K HA 0.638 4.958 4.320 0.000 0.000 0.252 74 K C -1.244 175.400 176.600 0.073 0.000 0.938 74 K CA -0.536 55.772 56.287 0.034 0.000 0.796 74 K CB 1.200 33.709 32.500 0.016 0.000 1.161 74 K HN 0.689 nan 8.250 nan 0.000 0.425 75 L N 2.282 123.537 121.223 0.054 0.000 2.479 75 L HA 0.214 4.554 4.340 0.000 0.000 0.248 75 L C 0.951 177.842 176.870 0.035 0.000 1.205 75 L CA -0.701 54.173 54.840 0.056 0.000 0.817 75 L CB 0.792 42.880 42.059 0.049 0.000 1.162 75 L HN 0.854 nan 8.230 nan 0.000 0.486 76 C N -0.976 118.336 119.300 0.020 0.000 2.406 76 C HA -0.021 4.439 4.460 0.000 0.000 0.343 76 C C 2.239 177.231 174.990 0.002 0.000 1.397 76 C CA 0.339 59.359 59.018 0.003 0.000 2.069 76 C CB -0.564 27.168 27.740 -0.014 0.000 2.374 76 C HN 1.096 nan 8.230 nan 0.000 0.545 77 D N 2.211 122.613 120.400 0.003 0.000 2.123 77 D HA -0.157 4.483 4.640 0.000 0.000 0.196 77 D C 1.817 178.126 176.300 0.014 0.000 0.992 77 D CA 2.360 56.364 54.000 0.007 0.000 0.833 77 D CB -0.195 40.612 40.800 0.012 0.000 0.954 77 D HN 0.547 nan 8.370 nan 0.000 0.455 78 S N -2.273 113.441 115.700 0.022 0.000 2.545 78 S HA 0.369 4.839 4.470 0.000 0.000 0.232 78 S C 1.982 176.595 174.600 0.021 0.000 1.070 78 S CA 0.170 58.385 58.200 0.025 0.000 0.923 78 S CB 0.107 63.330 63.200 0.037 0.000 0.806 78 S HN 0.775 nan 8.310 nan 0.000 0.506 79 G N 1.398 110.211 108.800 0.022 0.000 2.137 79 G HA2 -0.221 3.740 3.960 0.000 0.000 0.237 79 G HA3 -0.221 3.740 3.960 0.000 0.000 0.237 79 G C -0.351 174.561 174.900 0.020 0.000 1.002 79 G CA 0.142 45.252 45.100 0.017 0.000 0.702 79 G HN 0.615 nan 8.290 nan 0.000 0.515 80 E N -0.360 119.858 120.200 0.030 0.000 2.331 80 E HA 0.528 4.879 4.350 0.000 0.000 0.272 80 E C 0.817 177.435 176.600 0.029 0.000 1.036 80 E CA -0.594 55.827 56.400 0.036 0.000 0.864 80 E CB 1.026 30.757 29.700 0.052 0.000 1.035 80 E HN 0.340 nan 8.360 nan 0.000 0.408 81 L N 3.047 124.283 121.223 0.021 0.000 2.380 81 L HA 0.292 4.633 4.340 0.000 0.000 0.273 81 L C -0.126 176.780 176.870 0.059 0.000 1.138 81 L CA -0.427 54.396 54.840 -0.028 0.000 0.832 81 L CB 0.425 42.400 42.059 -0.140 0.000 1.124 81 L HN 0.332 nan 8.230 nan 0.000 0.454 82 V N 0.027 119.962 119.914 0.034 0.000 3.114 82 V HA 0.897 5.018 4.120 0.000 0.000 0.308 82 V C -0.495 175.672 176.094 0.123 0.000 1.168 82 V CA -0.946 61.420 62.300 0.111 0.000 1.015 82 V CB 1.728 33.597 31.823 0.076 0.000 1.050 82 V HN 0.774 nan 8.190 nan 0.000 0.433 83 A N 3.236 126.163 122.820 0.177 0.000 2.304 83 A HA 0.912 5.232 4.320 0.000 0.000 0.323 83 A C -0.597 177.055 177.584 0.114 0.000 1.195 83 A CA -0.619 51.524 52.037 0.178 0.000 0.826 83 A CB 0.517 19.635 19.000 0.197 0.000 1.184 83 A HN 0.891 nan 8.150 nan 0.000 0.496 84 I N 2.313 122.955 120.570 0.120 0.000 2.389 84 I HA 0.332 4.502 4.170 0.000 0.000 0.288 84 I C 0.072 176.277 176.117 0.146 0.000 0.999 84 I CA -0.424 60.927 61.300 0.085 0.000 1.129 84 I CB 1.902 39.909 38.000 0.012 0.000 1.288 84 I HN 0.629 nan 8.210 nan 0.000 0.444 85 K N 7.343 127.796 120.400 0.087 0.000 2.293 85 K HA 0.350 4.670 4.320 0.000 0.000 0.267 85 K C -0.755 175.884 176.600 0.065 0.000 1.010 85 K CA -0.639 55.715 56.287 0.112 0.000 0.875 85 K CB 1.163 33.720 32.500 0.095 0.000 1.106 85 K HN 0.503 nan 8.250 nan 0.000 0.450 86 K N 3.936 124.413 120.400 0.129 0.000 2.213 86 K HA 0.306 4.626 4.320 0.000 0.000 0.270 86 K C -1.009 175.680 176.600 0.148 0.000 1.002 86 K CA -0.714 55.627 56.287 0.091 0.000 0.868 86 K CB 1.108 33.672 32.500 0.107 0.000 1.093 86 K HN 0.420 nan 8.250 nan 0.000 0.454 87 V N 2.069 122.093 119.914 0.183 0.000 2.808 87 V HA 0.396 4.517 4.120 0.000 0.000 0.308 87 V C -0.743 175.493 176.094 0.236 0.000 1.099 87 V CA -1.338 61.086 62.300 0.207 0.000 0.920 87 V CB 1.393 33.267 31.823 0.084 0.000 1.014 87 V HN 0.744 nan 8.190 nan 0.000 0.425 88 L N 3.109 124.396 121.223 0.105 0.000 2.462 88 L HA 0.525 4.865 4.340 0.000 0.000 0.272 88 L C 0.077 176.848 176.870 -0.166 0.000 1.166 88 L CA 0.880 55.504 54.840 -0.361 0.000 0.880 88 L CB 0.857 42.664 42.059 -0.420 0.000 1.142 88 L HN 1.018 nan 8.230 nan 0.000 0.473 89 Q N 3.410 123.124 119.800 -0.144 0.000 2.337 89 Q HA 0.450 4.790 4.340 0.000 0.000 0.270 89 Q C -0.738 175.234 176.000 -0.047 0.000 1.043 89 Q CA 0.027 55.803 55.803 -0.043 0.000 0.794 89 Q CB 1.707 30.479 28.738 0.057 0.000 1.281 89 Q HN 0.725 nan 8.270 nan 0.000 0.446 90 D N 2.963 123.332 120.400 -0.052 0.000 2.351 90 D HA 0.145 4.785 4.640 0.000 0.000 0.251 90 D C 0.266 176.597 176.300 0.052 0.000 1.137 90 D CA -0.471 53.508 54.000 -0.034 0.000 0.879 90 D CB 0.588 nan 40.800 nan 0.000 1.181 90 D HN 0.530 nan 8.370 nan 0.000 0.448 91 K N 1.206 121.634 120.400 0.047 0.000 2.439 91 K HA -0.006 4.314 4.320 0.000 0.000 0.197 91 K C 2.671 179.325 176.600 0.091 0.000 1.041 91 K CA 1.078 57.397 56.287 0.054 0.000 0.970 91 K CB -0.591 31.917 32.500 0.013 0.000 0.773 91 K HN 0.554 nan 8.250 nan 0.000 0.479 92 R N 0.969 121.566 120.500 0.162 0.000 2.055 92 R HA 0.044 4.384 4.340 0.000 0.000 0.226 92 R C 1.179 177.601 176.300 0.203 0.000 1.135 92 R CA 0.893 57.109 56.100 0.195 0.000 0.959 92 R CB -1.009 29.473 30.300 0.302 0.000 0.854 92 R HN 0.037 nan 8.270 nan 0.000 0.431 93 F N 0.827 120.778 119.950 0.001 0.000 2.368 93 F HA 0.453 4.980 4.527 0.000 0.000 0.308 93 F C 0.679 176.484 175.800 0.009 0.000 1.198 93 F CA -0.633 57.368 58.000 0.003 0.000 1.130 93 F CB 0.931 39.931 39.000 -0.001 0.000 1.300 93 F HN -0.054 nan 8.300 nan 0.000 0.537 94 K N 1.496 121.998 120.400 0.170 0.000 2.483 94 K HA 0.125 4.446 4.320 0.000 0.000 0.256 94 K C -0.745 175.905 176.600 0.083 0.000 0.961 94 K CA -0.706 55.636 56.287 0.091 0.000 0.873 94 K CB 1.219 33.737 32.500 0.030 0.000 1.107 94 K HN 0.487 nan 8.250 nan 0.000 0.432 95 N N 3.002 121.735 118.700 0.054 0.000 2.411 95 N HA -0.068 4.673 4.740 0.000 0.000 0.265 95 N C 0.997 176.504 175.510 -0.005 0.000 1.266 95 N CA 0.478 53.541 53.050 0.021 0.000 0.889 95 N CB 0.573 39.048 38.487 -0.020 0.000 1.069 95 N HN 0.508 nan 8.380 nan 0.000 0.476 96 R N 3.284 123.794 120.500 0.016 0.000 2.092 96 R HA -0.130 4.211 4.340 0.000 0.000 0.231 96 R C 1.644 177.939 176.300 -0.009 0.000 1.119 96 R CA 1.287 57.393 56.100 0.010 0.000 0.970 96 R CB -0.005 30.314 30.300 0.032 0.000 0.864 96 R HN 0.732 nan 8.270 nan 0.000 0.440 97 E N 0.216 120.413 120.200 -0.007 0.000 2.085 97 E HA -0.225 4.125 4.350 0.000 0.000 0.194 97 E C 1.880 178.438 176.600 -0.069 0.000 0.994 97 E CA 1.125 57.522 56.400 -0.005 0.000 0.801 97 E CB -0.028 29.680 29.700 0.014 0.000 0.743 97 E HN 0.208 nan 8.360 nan 0.000 0.453 98 L N 1.099 122.256 121.223 -0.111 0.000 2.005 98 L HA -0.199 4.141 4.340 0.000 0.000 0.207 98 L C 2.194 178.955 176.870 -0.181 0.000 1.072 98 L CA 1.743 56.462 54.840 -0.202 0.000 0.744 98 L CB -0.781 41.101 42.059 -0.295 0.000 0.895 98 L HN 0.147 nan 8.230 nan 0.000 0.433 99 Q N -0.116 119.610 119.800 -0.124 0.000 2.096 99 Q HA -0.242 4.098 4.340 0.000 0.000 0.208 99 Q C 2.383 178.319 176.000 -0.106 0.000 0.993 99 Q CA 2.376 58.123 55.803 -0.093 0.000 0.862 99 Q CB -0.633 28.075 28.738 -0.049 0.000 0.915 99 Q HN 0.593 nan 8.270 nan 0.000 0.416 100 I N 0.022 120.528 120.570 -0.107 0.000 2.202 100 I HA -0.221 3.949 4.170 0.000 0.000 0.242 100 I C 2.346 178.310 176.117 -0.255 0.000 1.091 100 I CA 0.927 62.141 61.300 -0.143 0.000 1.368 100 I CB -0.204 37.748 38.000 -0.080 0.000 1.058 100 I HN 0.197 nan 8.210 nan 0.000 0.410 101 M N -0.342 119.095 119.600 -0.273 0.000 2.394 101 M HA -0.105 4.376 4.480 0.000 0.000 0.264 101 M C 2.238 178.402 176.300 -0.227 0.000 1.073 101 M CA 1.186 56.286 55.300 -0.334 0.000 1.111 101 M CB -0.444 31.990 32.600 -0.277 0.000 1.401 101 M HN 0.183 nan 8.290 nan 0.000 0.448 102 R N 1.217 121.615 120.500 -0.170 0.000 2.115 102 R HA -0.103 4.237 4.340 0.000 0.000 0.230 102 R C 1.909 178.150 176.300 -0.098 0.000 1.111 102 R CA 1.053 57.093 56.100 -0.101 0.000 0.976 102 R CB -0.160 30.098 30.300 -0.071 0.000 0.870 102 R HN 0.466 nan 8.270 nan 0.000 0.445 103 K N 0.350 120.658 120.400 -0.154 0.000 2.404 103 K HA 0.120 4.440 4.320 0.000 0.000 0.194 103 K C 0.097 176.546 176.600 -0.253 0.000 1.023 103 K CA 0.169 56.353 56.287 -0.172 0.000 1.094 103 K CB 0.287 32.670 32.500 -0.194 0.000 0.841 103 K HN 0.065 nan 8.250 nan 0.000 0.523 104 L N 1.977 123.064 121.223 -0.228 0.000 2.289 104 L HA 0.347 4.688 4.340 0.000 0.000 0.285 104 L C -1.066 175.769 176.870 -0.058 0.000 1.049 104 L CA -0.714 54.034 54.840 -0.153 0.000 0.804 104 L CB 1.163 43.072 42.059 -0.250 0.000 1.195 104 L HN 0.084 nan 8.230 nan 0.000 0.428 105 D N 1.652 122.070 120.400 0.029 0.000 2.354 105 D HA 0.354 4.995 4.640 0.000 0.000 0.230 105 D C -1.169 175.068 176.300 -0.105 0.000 1.361 105 D CA -0.268 53.715 54.000 -0.029 0.000 0.992 105 D CB 0.750 41.556 40.800 0.010 0.000 1.409 105 D HN 0.585 nan 8.370 nan 0.000 0.573 106 H N 1.232 120.104 119.070 -0.330 0.000 3.046 106 H HA 0.316 4.872 4.556 0.000 0.000 0.361 106 H C 0.992 176.165 175.328 -0.258 0.000 1.235 106 H CA -0.512 55.272 56.048 -0.441 0.000 1.146 106 H CB 1.129 30.335 29.762 -0.927 0.000 1.859 106 H HN 0.343 nan 8.280 nan 0.000 0.548 107 C N 1.323 120.140 119.300 -0.806 0.000 2.466 107 C HA 0.054 4.514 4.460 0.000 0.000 0.278 107 C C 1.393 176.213 174.990 -0.284 0.000 1.288 107 C CA 0.387 59.127 59.018 -0.463 0.000 1.722 107 C CB -0.554 26.911 27.740 -0.458 0.000 2.017 107 C HN 0.728 nan 8.230 nan 0.000 0.488 108 N N 1.617 120.168 118.700 -0.249 0.000 2.416 108 N HA 0.343 5.083 4.740 0.000 0.000 0.215 108 N C -0.232 175.319 175.510 0.069 0.000 1.208 108 N CA 0.559 53.608 53.050 -0.002 0.000 0.834 108 N CB 0.101 38.647 38.487 0.098 0.000 1.072 108 N HN 0.648 nan 8.380 nan 0.000 0.472 109 I N -0.253 120.346 120.570 0.047 0.000 2.769 109 I HA 0.157 4.328 4.170 0.000 0.000 0.298 109 I C -0.126 176.008 176.117 0.028 0.000 1.128 109 I CA -1.032 60.313 61.300 0.075 0.000 1.031 109 I CB 2.949 41.017 38.000 0.112 0.000 1.235 109 I HN -0.305 nan 8.210 nan 0.000 0.423 110 V N 6.170 126.122 119.914 0.064 0.000 2.485 110 V HA 0.147 4.267 4.120 0.000 0.000 0.287 110 V C 0.476 176.577 176.094 0.011 0.000 1.022 110 V CA 0.181 62.499 62.300 0.029 0.000 1.067 110 V CB 0.687 32.535 31.823 0.041 0.000 0.967 110 V HN 0.746 nan 8.190 nan 0.000 0.479 111 R N 4.985 125.473 120.500 -0.020 0.000 2.490 111 R HA 0.423 4.763 4.340 0.000 0.000 0.278 111 R C -0.775 175.506 176.300 -0.032 0.000 1.069 111 R CA -0.767 55.307 56.100 -0.043 0.000 1.080 111 R CB 1.062 31.330 30.300 -0.053 0.000 1.030 111 R HN 0.677 nan 8.270 nan 0.000 0.491 112 L N 4.192 125.384 121.223 -0.052 0.000 2.264 112 L HA 0.328 4.668 4.340 0.000 0.000 0.289 112 L C 0.512 177.345 176.870 -0.062 0.000 1.044 112 L CA 0.300 55.122 54.840 -0.031 0.000 0.807 112 L CB 1.232 43.269 42.059 -0.037 0.000 1.192 112 L HN 0.744 nan 8.230 nan 0.000 0.425 113 R N 3.339 123.799 120.500 -0.067 0.000 2.103 113 R HA 0.269 4.610 4.340 0.000 0.000 0.212 113 R C -0.517 175.453 176.300 -0.550 0.000 1.107 113 R CA 0.611 56.537 56.100 -0.289 0.000 1.025 113 R CB 0.269 30.474 30.300 -0.158 0.000 0.929 113 R HN 0.578 nan 8.270 nan 0.000 0.456 114 Y N -1.261 119.096 120.300 0.095 0.000 2.689 114 Y HA 0.407 4.957 4.550 0.000 0.000 0.333 114 Y C -0.826 175.208 175.900 0.223 0.000 1.190 114 Y CA -1.564 56.595 58.100 0.098 0.000 1.063 114 Y CB 1.627 40.131 38.460 0.073 0.000 1.294 114 Y HN -0.075 nan 8.280 nan 0.000 0.466 115 F N 0.199 120.317 119.950 0.280 0.000 2.668 115 F HA 0.881 5.409 4.527 0.000 0.000 0.309 115 F C -1.792 174.128 175.800 0.201 0.000 1.117 115 F CA -1.839 56.224 58.000 0.106 0.000 0.951 115 F CB 1.761 40.724 39.000 -0.061 0.000 1.323 115 F HN 0.416 nan 8.300 nan 0.000 0.451 116 F N -1.033 118.931 119.950 0.024 0.000 2.858 116 F HA 0.639 5.166 4.527 0.001 0.000 0.319 116 F C -2.536 173.147 175.800 -0.195 0.000 1.166 116 F CA -1.957 55.994 58.000 -0.081 0.000 0.899 116 F CB 1.043 40.038 39.000 -0.009 0.000 1.332 116 F HN 0.467 nan 8.300 nan 0.000 0.461 117 Y N 2.012 122.501 120.300 0.315 0.000 2.593 117 Y HA 0.543 5.093 4.550 0.000 0.000 0.331 117 Y C 0.584 176.640 175.900 0.260 0.000 0.986 117 Y CA -0.515 57.704 58.100 0.199 0.000 1.262 117 Y CB 1.019 39.587 38.460 0.181 0.000 1.098 117 Y HN 0.822 nan 8.280 nan 0.000 0.506 118 S N 1.267 117.132 115.700 0.274 0.000 2.694 118 S HA 0.780 5.251 4.470 0.000 0.000 0.278 118 S C 0.103 174.841 174.600 0.230 0.000 1.152 118 S CA -0.591 57.767 58.200 0.265 0.000 1.010 118 S CB 1.305 64.626 63.200 0.202 0.000 1.104 118 S HN 0.506 nan 8.310 nan 0.000 0.547 119 S N -1.129 114.651 115.700 0.133 0.000 2.600 119 S HA 0.939 5.409 4.470 0.000 0.000 0.300 119 S C 0.009 174.532 174.600 -0.130 0.000 1.087 119 S CA -0.342 57.938 58.200 0.133 0.000 0.965 119 S CB 1.220 64.505 63.200 0.142 0.000 1.089 119 S HN 1.477 nan 8.310 nan 0.000 0.496 120 G N 0.502 109.165 108.800 -0.228 0.000 2.731 120 G HA2 0.537 4.498 3.960 0.000 0.000 0.309 120 G HA3 0.537 4.498 3.960 0.000 0.000 0.309 120 G C -0.212 174.642 174.900 -0.076 0.000 1.273 120 G CA -0.297 44.569 45.100 -0.392 0.000 0.798 120 G HN 0.852 nan 8.290 nan 0.000 0.509 121 E N 0.435 120.600 120.200 -0.058 0.000 4.390 121 E HA -0.050 4.300 4.350 0.000 0.000 0.579 121 E C 0.339 177.045 176.600 0.176 0.000 0.443 121 E CA 0.420 56.860 56.400 0.066 0.000 3.898 121 E CB -0.149 29.582 29.700 0.052 0.000 2.141 121 E HN 0.432 nan 8.360 nan 0.000 0.302 122 K N 1.844 122.340 120.400 0.160 0.000 4.298 122 K HA -0.346 3.975 4.320 0.000 0.000 0.272 122 K C 0.005 176.682 176.600 0.128 0.000 0.757 122 K CA 1.172 57.544 56.287 0.141 0.000 0.665 122 K CB -0.968 31.628 32.500 0.161 0.000 1.918 122 K HN 0.587 nan 8.250 nan 0.000 0.412 123 K N 0.099 120.554 120.400 0.092 0.000 1.939 123 K HA -0.347 3.974 4.320 0.000 0.000 0.165 123 K C 0.157 176.817 176.600 0.100 0.000 1.508 123 K CA 2.262 58.593 56.287 0.074 0.000 0.525 123 K CB -0.701 31.828 32.500 0.048 0.000 0.615 123 K HN 0.538 nan 8.250 nan 0.000 0.888 124 D N -0.013 120.433 120.400 0.077 0.000 2.359 124 D HA 0.210 4.850 4.640 0.000 0.000 0.284 124 D C 0.667 177.020 176.300 0.089 0.000 1.176 124 D CA 0.679 54.731 54.000 0.087 0.000 1.011 124 D CB -0.104 40.728 40.800 0.053 0.000 1.010 124 D HN 0.573 nan 8.370 nan 0.000 0.333 125 E N -1.849 118.373 120.200 0.036 0.000 2.681 125 E HA -0.158 4.193 4.350 0.000 0.000 0.326 125 E C -0.711 175.891 176.600 0.003 0.000 1.348 125 E CA 0.861 57.245 56.400 -0.027 0.000 1.147 125 E CB -0.940 28.680 29.700 -0.134 0.000 1.796 125 E HN 0.266 nan 8.360 nan 0.000 0.571 126 V N -0.366 119.511 119.914 -0.062 0.000 2.357 126 V HA 0.173 4.293 4.120 0.000 0.000 0.294 126 V C -1.574 174.496 176.094 -0.039 0.000 1.753 126 V CA -0.577 61.791 62.300 0.113 0.000 0.776 126 V CB 0.106 31.996 31.823 0.111 0.000 1.284 126 V HN 0.537 nan 8.190 nan 0.000 0.343 127 Y N 2.266 122.641 120.300 0.124 0.000 2.665 127 Y HA 0.935 5.486 4.550 0.000 0.000 0.336 127 Y C -0.296 175.667 175.900 0.105 0.000 1.085 127 Y CA -1.079 57.075 58.100 0.091 0.000 1.096 127 Y CB 1.785 40.271 38.460 0.044 0.000 1.301 127 Y HN 0.676 nan 8.280 nan 0.000 0.493 128 L N 1.507 122.819 121.223 0.148 0.000 2.381 128 L HA 0.668 5.008 4.340 0.000 0.000 0.268 128 L C -1.786 174.962 176.870 -0.203 0.000 0.997 128 L CA -0.619 54.146 54.840 -0.125 0.000 0.818 128 L CB 1.731 43.709 42.059 -0.135 0.000 1.310 128 L HN 0.680 nan 8.230 nan 0.000 0.416 129 N N 4.406 122.829 118.700 -0.461 0.000 2.314 129 N HA 0.753 5.493 4.740 0.000 0.000 0.304 129 N C -1.577 173.710 175.510 -0.371 0.000 1.073 129 N CA -0.338 52.378 53.050 -0.557 0.000 0.822 129 N CB 2.102 39.820 38.487 -1.282 0.000 1.280 129 N HN 0.557 nan 8.380 nan 0.000 0.489 130 L N 1.487 122.607 121.223 -0.172 0.000 2.372 130 L HA 0.534 4.874 4.340 0.000 0.000 0.273 130 L C -1.009 175.884 176.870 0.038 0.000 0.989 130 L CA -1.023 53.803 54.840 -0.022 0.000 0.841 130 L CB 1.604 43.655 42.059 -0.013 0.000 1.225 130 L HN 0.201 nan 8.230 nan 0.000 0.414 131 V N 5.209 125.197 119.914 0.124 0.000 2.383 131 V HA 0.501 4.621 4.120 0.000 0.000 0.275 131 V C 0.078 176.249 176.094 0.129 0.000 1.036 131 V CA -0.262 62.128 62.300 0.150 0.000 0.889 131 V CB 1.482 33.467 31.823 0.270 0.000 0.985 131 V HN 0.514 nan 8.190 nan 0.000 0.459 132 L N 2.892 124.175 121.223 0.101 0.000 2.327 132 L HA 0.610 4.951 4.340 0.000 0.000 0.258 132 L C -0.545 176.377 176.870 0.086 0.000 1.024 132 L CA -0.995 53.891 54.840 0.076 0.000 0.825 132 L CB 1.968 44.067 42.059 0.066 0.000 1.386 132 L HN 0.382 nan 8.230 nan 0.000 0.417 133 D N 0.659 121.094 120.400 0.059 0.000 2.425 133 D HA 0.066 4.706 4.640 0.000 0.000 0.247 133 D C -0.829 175.523 176.300 0.087 0.000 1.147 133 D CA 0.333 54.373 54.000 0.068 0.000 0.879 133 D CB 0.696 41.510 40.800 0.024 0.000 1.179 133 D HN 0.237 nan 8.370 nan 0.000 0.456 134 Y N 2.098 122.402 120.300 0.007 0.000 2.299 134 Y HA 0.362 4.912 4.550 0.000 0.000 0.326 134 Y C -0.568 175.327 175.900 -0.009 0.000 1.164 134 Y CA -0.202 57.900 58.100 0.002 0.000 1.234 134 Y CB 0.766 39.232 38.460 0.010 0.000 1.219 134 Y HN 0.075 nan 8.280 nan 0.000 0.497 135 V N 8.325 127.763 119.914 -0.793 0.000 2.612 135 V HA 0.249 4.369 4.120 0.000 0.000 0.301 135 V C -1.977 173.677 176.094 -0.733 0.000 1.059 135 V CA -1.213 60.770 62.300 -0.528 0.000 0.886 135 V CB 1.846 33.497 31.823 -0.287 0.000 1.007 135 V HN 0.767 nan 8.190 nan 0.000 0.426 136 P HA 0.139 nan 4.420 nan 0.000 0.227 136 P C 0.202 177.425 177.300 -0.129 0.000 1.161 136 P CA 0.814 63.793 63.100 -0.202 0.000 0.788 136 P CB 1.019 32.763 31.700 0.074 0.000 0.822 137 E N -0.302 119.818 120.200 -0.133 0.000 2.339 137 E HA 0.439 4.790 4.350 0.000 0.000 0.262 137 E C -0.152 176.374 176.600 -0.123 0.000 0.934 137 E CA -0.318 56.025 56.400 -0.094 0.000 0.802 137 E CB 2.197 31.853 29.700 -0.072 0.000 1.275 137 E HN 0.011 nan 8.360 nan 0.000 0.427 138 T N -3.317 111.184 114.554 -0.089 0.000 2.907 138 T HA 0.304 4.654 4.350 0.000 0.000 0.290 138 T C 1.100 175.734 174.700 -0.111 0.000 1.066 138 T CA -0.720 61.320 62.100 -0.101 0.000 1.012 138 T CB 0.959 69.806 68.868 -0.035 0.000 1.184 138 T HN 0.080 nan 8.240 nan 0.000 0.522 139 V N 0.476 120.299 119.914 -0.151 0.000 2.407 139 V HA -0.128 3.992 4.120 0.000 0.000 0.248 139 V C 2.107 178.187 176.094 -0.024 0.000 1.055 139 V CA 1.965 64.168 62.300 -0.162 0.000 1.049 139 V CB -1.230 30.475 31.823 -0.195 0.000 0.662 139 V HN 0.896 nan 8.190 nan 0.000 0.455 140 Y N 1.369 121.614 120.300 -0.092 0.000 2.145 140 Y HA -0.213 4.337 4.550 0.000 0.000 0.286 140 Y C 2.660 178.551 175.900 -0.015 0.000 1.145 140 Y CA 1.725 59.798 58.100 -0.044 0.000 1.148 140 Y CB -0.334 38.092 38.460 -0.056 0.000 0.981 140 Y HN 0.064 nan 8.280 nan 0.000 0.507 141 R N -0.335 120.045 120.500 -0.200 0.000 2.083 141 R HA -0.163 4.177 4.340 0.000 0.000 0.237 141 R C 2.227 178.489 176.300 -0.064 0.000 1.137 141 R CA 1.912 57.872 56.100 -0.233 0.000 0.951 141 R CB -0.700 29.589 30.300 -0.018 0.000 0.851 141 R HN 0.305 nan 8.270 nan 0.000 0.434 142 V N 0.687 120.606 119.914 0.009 0.000 2.237 142 V HA -0.255 3.866 4.120 0.000 0.000 0.245 142 V C 2.381 178.589 176.094 0.190 0.000 1.046 142 V CA 2.044 64.421 62.300 0.128 0.000 1.007 142 V CB -0.764 31.078 31.823 0.033 0.000 0.638 142 V HN 0.458 nan 8.190 nan 0.000 0.445 143 A N -0.236 122.612 122.820 0.046 0.000 1.978 143 A HA -0.275 4.045 4.320 0.000 0.000 0.220 143 A C 2.388 179.996 177.584 0.040 0.000 1.170 143 A CA 2.054 54.122 52.037 0.051 0.000 0.636 143 A CB -0.656 18.355 19.000 0.019 0.000 0.810 143 A HN 0.503 nan 8.150 nan 0.000 0.448 144 R N -1.230 119.190 120.500 -0.133 0.000 2.105 144 R HA -0.214 4.126 4.340 0.000 0.000 0.239 144 R C 1.924 178.108 176.300 -0.193 0.000 1.135 144 R CA 2.104 58.047 56.100 -0.261 0.000 0.967 144 R CB -0.355 29.602 30.300 -0.572 0.000 0.861 144 R HN 0.739 nan 8.270 nan 0.000 0.442 145 H N -1.685 117.380 119.070 -0.008 0.000 2.343 145 H HA -0.059 4.497 4.556 0.001 0.000 0.303 145 H C 1.619 176.946 175.328 -0.002 0.000 1.068 145 H CA 1.931 57.966 56.048 -0.020 0.000 1.359 145 H CB -0.195 29.534 29.762 -0.055 0.000 1.402 145 H HN 0.192 nan 8.280 nan 0.000 0.515 146 Y N 0.235 120.591 120.300 0.093 0.000 2.114 146 Y HA -0.303 4.247 4.550 0.000 0.000 0.282 146 Y C 3.018 178.940 175.900 0.037 0.000 1.165 146 Y CA 1.694 59.830 58.100 0.060 0.000 1.148 146 Y CB -0.525 37.971 38.460 0.060 0.000 0.972 146 Y HN 0.170 nan 8.280 nan 0.000 0.504 147 S N 0.388 116.195 115.700 0.178 0.000 2.348 147 S HA -0.222 4.248 4.470 0.000 0.000 0.221 147 S C 1.976 176.608 174.600 0.053 0.000 1.033 147 S CA 1.599 59.856 58.200 0.095 0.000 1.010 147 S CB -0.275 62.961 63.200 0.059 0.000 0.891 147 S HN 0.584 nan 8.310 nan 0.000 0.442 148 R N 0.545 121.059 120.500 0.023 0.000 2.328 148 R HA 0.370 4.710 4.340 0.000 0.000 0.200 148 R C 1.089 177.397 176.300 0.012 0.000 0.983 148 R CA 0.890 56.994 56.100 0.006 0.000 1.062 148 R CB -0.254 30.031 30.300 -0.024 0.000 0.956 148 R HN 0.296 nan 8.270 nan 0.000 0.479 149 A N 1.227 124.059 122.820 0.020 0.000 2.538 149 A HA 0.259 4.579 4.320 0.000 0.000 0.269 149 A C -0.225 177.370 177.584 0.018 0.000 1.231 149 A CA -0.617 51.423 52.037 0.006 0.000 0.948 149 A CB 0.232 19.217 19.000 -0.025 0.000 1.110 149 A HN 0.225 nan 8.150 nan 0.000 0.529 150 K N 0.096 120.518 120.400 0.037 0.000 3.117 150 K HA -0.143 4.178 4.320 0.000 0.000 0.269 150 K C -0.734 175.903 176.600 0.062 0.000 1.098 150 K CA 0.838 57.152 56.287 0.045 0.000 0.785 150 K CB -1.858 30.660 32.500 0.030 0.000 1.242 150 K HN 0.647 nan 8.250 nan 0.000 0.491 151 Q N 0.073 119.932 119.800 0.098 0.000 2.375 151 Q HA 0.320 4.660 4.340 0.000 0.000 0.271 151 Q C 0.184 176.321 176.000 0.228 0.000 1.074 151 Q CA -0.407 55.483 55.803 0.145 0.000 0.808 151 Q CB 2.171 30.985 28.738 0.127 0.000 1.327 151 Q HN 0.315 nan 8.270 nan 0.000 0.441 152 T N -1.127 113.540 114.554 0.189 0.000 2.856 152 T HA 0.388 4.739 4.350 0.000 0.000 0.292 152 T C 0.286 175.082 174.700 0.160 0.000 0.980 152 T CA -0.813 61.377 62.100 0.150 0.000 1.091 152 T CB 0.597 69.518 68.868 0.088 0.000 0.936 152 T HN 0.404 nan 8.240 nan 0.000 0.503 153 L N 4.824 126.028 121.223 -0.032 0.000 2.500 153 L HA 0.327 4.668 4.340 0.000 0.000 0.272 153 L C -2.270 174.572 176.870 -0.047 0.000 1.149 153 L CA -1.497 53.171 54.840 -0.286 0.000 0.897 153 L CB -0.477 41.374 42.059 -0.347 0.000 1.178 153 L HN 0.499 nan 8.230 nan 0.000 0.473 154 P HA -0.080 nan 4.420 nan 0.000 0.264 154 P C 0.964 178.212 177.300 -0.087 0.000 1.179 154 P CA -0.061 63.027 63.100 -0.020 0.000 0.763 154 P CB 0.496 32.152 31.700 -0.073 0.000 0.806 155 V N 3.424 123.281 119.914 -0.095 0.000 2.568 155 V HA -0.236 3.885 4.120 0.000 0.000 0.253 155 V C 2.102 178.082 176.094 -0.191 0.000 1.072 155 V CA 1.510 63.755 62.300 -0.091 0.000 1.084 155 V CB -0.961 30.814 31.823 -0.081 0.000 0.676 155 V HN 0.580 nan 8.190 nan 0.000 0.469 156 I N -0.614 119.780 120.570 -0.293 0.000 2.264 156 I HA -0.241 3.929 4.170 0.000 0.000 0.248 156 I C 2.144 178.011 176.117 -0.416 0.000 1.111 156 I CA 1.840 62.910 61.300 -0.384 0.000 1.382 156 I CB -0.338 37.384 38.000 -0.464 0.000 1.060 156 I HN 0.312 nan 8.210 nan 0.000 0.418 157 Y N -0.580 119.531 120.300 -0.316 0.000 2.286 157 Y HA -0.064 4.486 4.550 0.000 0.000 0.293 157 Y C 2.531 177.995 175.900 -0.727 0.000 1.124 157 Y CA 1.200 58.913 58.100 -0.644 0.000 1.178 157 Y CB -1.208 36.939 38.460 -0.522 0.000 1.010 157 Y HN -0.027 nan 8.280 nan 0.000 0.536 158 V N 0.326 120.154 119.914 -0.143 0.000 2.287 158 V HA -0.322 3.798 4.120 0.000 0.000 0.248 158 V C 2.199 178.384 176.094 0.152 0.000 1.053 158 V CA 1.971 64.293 62.300 0.035 0.000 1.027 158 V CB -0.625 31.268 31.823 0.116 0.000 0.646 158 V HN 0.330 nan 8.190 nan 0.000 0.447 159 K N -0.163 120.275 120.400 0.063 0.000 2.009 159 K HA -0.151 4.169 4.320 0.000 0.000 0.210 159 K C 2.174 178.963 176.600 0.315 0.000 1.049 159 K CA 1.558 57.926 56.287 0.135 0.000 0.929 159 K CB -0.418 31.924 32.500 -0.262 0.000 0.714 159 K HN 0.321 nan 8.250 nan 0.000 0.440 160 L N 0.034 121.272 121.223 0.025 0.000 2.079 160 L HA -0.231 4.109 4.340 0.000 0.000 0.210 160 L C 2.321 179.344 176.870 0.255 0.000 1.081 160 L CA 1.203 56.071 54.840 0.047 0.000 0.752 160 L CB -0.330 41.666 42.059 -0.105 0.000 0.896 160 L HN 0.221 nan 8.230 nan 0.000 0.433 161 Y N -1.855 118.568 120.300 0.206 0.000 2.231 161 Y HA -0.080 4.470 4.550 0.000 0.000 0.294 161 Y C 2.518 178.495 175.900 0.128 0.000 1.120 161 Y CA 0.330 58.508 58.100 0.129 0.000 1.141 161 Y CB -0.727 37.778 38.460 0.075 0.000 1.022 161 Y HN 0.046 nan 8.280 nan 0.000 0.523 162 M N -0.942 118.887 119.600 0.382 0.000 2.108 162 M HA -0.253 4.228 4.480 0.000 0.000 0.261 162 M C 2.115 178.586 176.300 0.285 0.000 1.066 162 M CA 1.395 56.873 55.300 0.295 0.000 1.107 162 M CB -1.694 31.240 32.600 0.556 0.000 1.356 162 M HN 0.361 nan 8.290 nan 0.000 0.406 163 Y N 1.600 122.029 120.300 0.215 0.000 2.053 163 Y HA -0.318 4.232 4.550 0.000 0.000 0.277 163 Y C 2.522 178.420 175.900 -0.003 0.000 1.159 163 Y CA 2.262 60.280 58.100 -0.137 0.000 1.125 163 Y CB -0.434 37.948 38.460 -0.130 0.000 0.969 163 Y HN 0.320 nan 8.280 nan 0.000 0.492 164 Q N -0.615 119.336 119.800 0.251 0.000 2.234 164 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 164 Q C 2.105 178.108 176.000 0.006 0.000 0.980 164 Q CA 1.437 57.317 55.803 0.129 0.000 0.869 164 Q CB -0.299 28.532 28.738 0.155 0.000 0.912 164 Q HN 0.493 nan 8.270 nan 0.000 0.436 165 L N -0.376 120.818 121.223 -0.049 0.000 1.988 165 L HA -0.128 4.213 4.340 0.000 0.000 0.207 165 L C 1.763 178.508 176.870 -0.209 0.000 1.071 165 L CA 1.774 56.499 54.840 -0.191 0.000 0.744 165 L CB -0.621 41.241 42.059 -0.328 0.000 0.893 165 L HN 0.081 nan 8.230 nan 0.000 0.433 166 F N 0.059 119.952 119.950 -0.094 0.000 2.216 166 F HA -0.142 4.385 4.527 0.000 0.000 0.300 166 F C 2.696 178.410 175.800 -0.143 0.000 1.085 166 F CA 1.253 59.181 58.000 -0.120 0.000 1.326 166 F CB -0.663 38.236 39.000 -0.169 0.000 1.027 166 F HN 0.073 nan 8.300 nan 0.000 0.497 167 R N -0.002 120.477 120.500 -0.035 0.000 2.083 167 R HA -0.177 4.163 4.340 0.000 0.000 0.237 167 R C 2.614 178.894 176.300 -0.033 0.000 1.137 167 R CA 1.829 57.914 56.100 -0.024 0.000 0.951 167 R CB -0.683 29.590 30.300 -0.046 0.000 0.851 167 R HN 0.377 nan 8.270 nan 0.000 0.434 168 S N 0.399 116.073 115.700 -0.042 0.000 2.382 168 S HA -0.113 4.358 4.470 0.000 0.000 0.228 168 S C 1.926 176.479 174.600 -0.078 0.000 1.027 168 S CA 0.886 59.041 58.200 -0.074 0.000 0.991 168 S CB -0.158 63.021 63.200 -0.034 0.000 0.823 168 S HN 0.083 nan 8.310 nan 0.000 0.469 169 L N 2.206 123.362 121.223 -0.111 0.000 2.005 169 L HA 0.236 4.576 4.340 0.000 0.000 0.207 169 L C 3.131 179.845 176.870 -0.260 0.000 1.072 169 L CA 1.529 56.203 54.840 -0.278 0.000 0.744 169 L CB -1.722 40.244 42.059 -0.154 0.000 0.895 169 L HN 0.424 nan 8.230 nan 0.000 0.433 170 A N -1.117 121.711 122.820 0.013 0.000 1.884 170 A HA -0.363 3.957 4.320 0.000 0.000 0.219 170 A C 2.363 180.010 177.584 0.104 0.000 1.197 170 A CA 2.330 54.434 52.037 0.110 0.000 0.637 170 A CB -1.317 17.754 19.000 0.117 0.000 0.827 170 A HN 0.497 nan 8.150 nan 0.000 0.450 171 Y N 1.248 121.512 120.300 -0.060 0.000 2.053 171 Y HA -0.285 4.265 4.550 0.000 0.000 0.277 171 Y C 2.277 178.277 175.900 0.167 0.000 1.159 171 Y CA 2.535 60.622 58.100 -0.021 0.000 1.125 171 Y CB -0.329 37.965 38.460 -0.278 0.000 0.969 171 Y HN 0.460 nan 8.280 nan 0.000 0.492 172 I N -2.422 118.291 120.570 0.238 0.000 2.315 172 I HA -0.249 3.922 4.170 0.000 0.000 0.248 172 I C 1.973 178.246 176.117 0.260 0.000 1.117 172 I CA 1.922 63.372 61.300 0.250 0.000 1.404 172 I CB -1.047 37.091 38.000 0.229 0.000 1.071 172 I HN 0.273 nan 8.210 nan 0.000 0.419 173 H N 1.644 120.819 119.070 0.174 0.000 2.387 173 H HA -0.142 4.415 4.556 0.000 0.000 0.299 173 H C 2.618 177.982 175.328 0.061 0.000 1.099 173 H CA 1.482 57.605 56.048 0.124 0.000 1.315 173 H CB 0.023 29.849 29.762 0.106 0.000 1.380 173 H HN 0.563 nan 8.280 nan 0.000 0.513 174 S N 0.421 116.180 115.700 0.099 0.000 2.537 174 S HA -0.128 4.342 4.470 0.000 0.000 0.240 174 S C 1.108 175.524 174.600 -0.306 0.000 0.981 174 S CA 0.788 58.905 58.200 -0.138 0.000 0.948 174 S CB -0.415 62.607 63.200 -0.296 0.000 0.759 174 S HN 0.289 nan 8.310 nan 0.000 0.531 175 F N 1.427 121.333 119.950 -0.073 0.000 2.664 175 F HA 0.455 4.982 4.527 0.000 0.000 0.303 175 F C 1.785 177.586 175.800 0.002 0.000 1.092 175 F CA -0.193 57.772 58.000 -0.058 0.000 1.305 175 F CB 0.028 38.978 39.000 -0.085 0.000 1.054 175 F HN 0.318 nan 8.300 nan 0.000 0.565 176 G N 1.531 110.433 108.800 0.170 0.000 2.176 176 G HA2 -0.314 3.646 3.960 0.000 0.000 0.252 176 G HA3 -0.314 3.646 3.960 0.000 0.000 0.252 176 G C 0.033 175.041 174.900 0.179 0.000 1.024 176 G CA -0.048 45.137 45.100 0.143 0.000 0.755 176 G HN 0.353 nan 8.290 nan 0.000 0.507 177 I N -0.081 120.635 120.570 0.242 0.000 2.377 177 I HA 0.473 4.643 4.170 0.000 0.000 0.293 177 I C 0.654 176.964 176.117 0.322 0.000 0.987 177 I CA -0.920 60.522 61.300 0.237 0.000 1.185 177 I CB 1.716 39.837 38.000 0.203 0.000 1.341 177 I HN 0.201 nan 8.210 nan 0.000 0.455 178 C N 5.713 125.184 119.300 0.285 0.000 2.435 178 C HA 0.351 4.811 4.460 0.000 0.000 0.333 178 C C 1.552 176.703 174.990 0.267 0.000 1.202 178 C CA -0.292 58.921 59.018 0.325 0.000 1.830 178 C CB 0.995 28.901 27.740 0.276 0.000 2.326 178 C HN 0.892 nan 8.230 nan 0.000 0.507 179 H N 2.277 121.435 119.070 0.147 0.000 2.418 179 H HA 0.150 4.706 4.556 0.000 0.000 0.300 179 H C 1.030 176.361 175.328 0.005 0.000 1.041 179 H CA 1.270 57.331 56.048 0.020 0.000 1.364 179 H CB 0.108 29.800 29.762 -0.115 0.000 1.439 179 H HN 0.848 nan 8.280 nan 0.000 0.540 180 R N 0.390 120.981 120.500 0.152 0.000 3.875 180 R HA -0.189 4.151 4.340 0.000 0.000 0.321 180 R C -0.863 175.465 176.300 0.048 0.000 1.196 180 R CA 1.051 57.195 56.100 0.074 0.000 0.868 180 R CB -1.793 28.535 30.300 0.045 0.000 1.333 180 R HN 0.357 nan 8.270 nan 0.000 0.522 181 D N 0.047 120.544 120.400 0.163 0.000 3.602 181 D HA 0.160 4.800 4.640 0.000 0.000 0.275 181 D C -0.641 175.739 176.300 0.134 0.000 1.348 181 D CA -0.319 53.745 54.000 0.107 0.000 0.768 181 D CB 0.345 41.142 40.800 -0.004 0.000 1.373 181 D HN 0.041 nan 8.370 nan 0.000 0.683 182 I N 2.676 123.270 120.570 0.040 0.000 2.416 182 I HA 0.336 4.506 4.170 0.000 0.000 0.288 182 I C 0.457 176.404 176.117 -0.283 0.000 1.051 182 I CA 0.110 61.313 61.300 -0.163 0.000 1.375 182 I CB 0.481 38.407 38.000 -0.124 0.000 1.407 182 I HN 0.335 nan 8.210 nan 0.000 0.516 183 K N 5.937 126.094 120.400 -0.406 0.000 2.639 183 K HA 0.379 4.700 4.320 0.000 0.000 0.279 183 K C -2.995 173.338 176.600 -0.444 0.000 0.976 183 K CA -1.129 54.740 56.287 -0.697 0.000 0.861 183 K CB 1.232 33.228 32.500 -0.840 0.000 1.436 183 K HN -0.067 nan 8.250 nan 0.000 0.400 184 P HA -0.183 nan 4.420 nan 0.000 0.218 184 P C 0.660 177.888 177.300 -0.120 0.000 1.146 184 P CA 1.323 64.334 63.100 -0.147 0.000 0.813 184 P CB 0.217 31.933 31.700 0.027 0.000 0.778 185 Q N -0.765 118.909 119.800 -0.209 0.000 2.049 185 Q HA -0.047 4.294 4.340 0.000 0.000 0.198 185 Q C 1.469 177.348 176.000 -0.202 0.000 0.971 185 Q CA 1.085 56.762 55.803 -0.211 0.000 0.833 185 Q CB -0.929 27.604 28.738 -0.341 0.000 0.896 185 Q HN 0.235 nan 8.270 nan 0.000 0.434 186 N N 0.296 118.857 118.700 -0.232 0.000 2.535 186 N HA 0.029 4.769 4.740 0.000 0.000 0.203 186 N C -0.787 174.582 175.510 -0.235 0.000 1.301 186 N CA 0.433 53.347 53.050 -0.226 0.000 0.859 186 N CB 0.152 38.517 38.487 -0.203 0.000 1.055 186 N HN 0.234 nan 8.380 nan 0.000 0.457 187 L N 1.385 122.479 121.223 -0.214 0.000 2.324 187 L HA 0.393 4.734 4.340 0.000 0.000 0.274 187 L C 0.073 176.823 176.870 -0.200 0.000 1.012 187 L CA -0.457 54.256 54.840 -0.211 0.000 0.859 187 L CB 1.187 43.116 42.059 -0.216 0.000 1.224 187 L HN -0.181 nan 8.230 nan 0.000 0.429 188 L N 3.827 124.937 121.223 -0.189 0.000 2.466 188 L HA 0.516 4.856 4.340 0.000 0.000 0.257 188 L C -0.274 176.475 176.870 -0.201 0.000 1.189 188 L CA -0.324 54.403 54.840 -0.188 0.000 0.813 188 L CB 1.240 43.191 42.059 -0.180 0.000 1.118 188 L HN 0.478 nan 8.230 nan 0.000 0.471 189 L N 1.157 122.265 121.223 -0.193 0.000 2.641 189 L HA 0.297 4.638 4.340 0.000 0.000 0.261 189 L C -1.815 174.972 176.870 -0.137 0.000 0.926 189 L CA -0.561 54.159 54.840 -0.199 0.000 0.917 189 L CB 2.061 43.950 42.059 -0.282 0.000 1.361 189 L HN 0.528 nan 8.230 nan 0.000 0.417 190 D N 6.482 126.825 120.400 -0.094 0.000 2.280 190 D HA 0.304 4.945 4.640 0.000 0.000 0.243 190 D C -1.717 174.561 176.300 -0.036 0.000 1.129 190 D CA -1.936 52.031 54.000 -0.055 0.000 0.848 190 D CB 2.035 42.816 40.800 -0.032 0.000 1.107 190 D HN 0.307 nan 8.370 nan 0.000 0.471 191 P HA -0.085 nan 4.420 nan 0.000 0.220 191 P C 0.307 177.610 177.300 0.006 0.000 1.148 191 P CA 0.849 63.932 63.100 -0.028 0.000 0.803 191 P CB 0.693 32.375 31.700 -0.030 0.000 0.782 192 D N -0.798 119.611 120.400 0.014 0.000 2.277 192 D HA -0.039 4.601 4.640 0.000 0.000 0.209 192 D C 1.872 178.196 176.300 0.041 0.000 0.970 192 D CA 1.632 55.650 54.000 0.029 0.000 0.874 192 D CB -0.518 40.294 40.800 0.020 0.000 0.982 192 D HN 0.297 nan 8.370 nan 0.000 0.504 193 T N -2.473 112.101 114.554 0.033 0.000 3.040 193 T HA 0.469 4.820 4.350 0.000 0.000 0.250 193 T C 1.351 176.084 174.700 0.055 0.000 1.058 193 T CA 0.657 62.777 62.100 0.033 0.000 0.988 193 T CB 0.513 69.388 68.868 0.012 0.000 0.993 193 T HN 0.121 nan 8.240 nan 0.000 0.519 194 A N 0.226 123.097 122.820 0.085 0.000 2.861 194 A HA -0.117 4.203 4.320 0.000 0.000 0.261 194 A C 0.430 178.087 177.584 0.121 0.000 1.351 194 A CA 0.742 52.877 52.037 0.164 0.000 0.904 194 A CB -2.639 16.489 19.000 0.213 0.000 1.076 194 A HN 0.668 nan 8.150 nan 0.000 0.729 195 V N 0.646 120.580 119.914 0.034 0.000 2.405 195 V HA 0.445 4.566 4.120 0.000 0.000 0.264 195 V C 0.467 176.536 176.094 -0.042 0.000 1.048 195 V CA 0.696 62.994 62.300 -0.004 0.000 0.966 195 V CB 1.131 32.936 31.823 -0.030 0.000 1.015 195 V HN 0.610 nan 8.190 nan 0.000 0.477 196 L N 6.563 127.764 121.223 -0.037 0.000 2.309 196 L HA 0.618 4.959 4.340 0.000 0.000 0.282 196 L C -0.260 176.562 176.870 -0.080 0.000 1.036 196 L CA -0.243 54.539 54.840 -0.097 0.000 0.806 196 L CB 1.076 43.078 42.059 -0.095 0.000 1.220 196 L HN 0.547 nan 8.230 nan 0.000 0.429 197 K N 5.491 125.829 120.400 -0.103 0.000 2.578 197 K HA 0.357 4.678 4.320 0.000 0.000 0.250 197 K C -1.246 175.299 176.600 -0.092 0.000 0.955 197 K CA -0.703 55.538 56.287 -0.076 0.000 0.825 197 K CB 2.161 34.619 32.500 -0.069 0.000 1.151 197 K HN 0.472 nan 8.250 nan 0.000 0.432 198 L N 3.772 124.947 121.223 -0.081 0.000 2.456 198 L HA 0.275 4.616 4.340 0.000 0.000 0.272 198 L C -0.232 176.592 176.870 -0.076 0.000 1.189 198 L CA 0.360 55.110 54.840 -0.150 0.000 0.846 198 L CB 0.389 42.325 42.059 -0.206 0.000 1.111 198 L HN 0.937 nan 8.230 nan 0.000 0.475 199 C N 2.054 121.255 119.300 -0.166 0.000 3.336 199 C HA 0.686 5.146 4.460 0.000 0.000 0.352 199 C C -0.347 174.571 174.990 -0.121 0.000 1.567 199 C CA -0.486 58.499 59.018 -0.055 0.000 1.328 199 C CB 1.227 28.929 27.740 -0.063 0.000 1.922 199 C HN 1.001 nan 8.230 nan 0.000 0.439 200 D N -0.214 120.182 120.400 -0.008 0.000 3.729 200 D HA -0.161 4.479 4.640 0.000 0.000 0.242 200 D C -0.642 175.562 176.300 -0.160 0.000 1.091 200 D CA 0.465 54.447 54.000 -0.031 0.000 1.096 200 D CB -1.193 39.553 40.800 -0.090 0.000 0.901 200 D HN 0.597 nan 8.370 nan 0.000 0.416 201 F N 0.358 120.296 119.950 -0.020 0.000 2.777 201 F HA 0.376 4.903 4.527 0.001 0.000 0.291 201 F C 2.164 177.896 175.800 -0.114 0.000 1.187 201 F CA 0.216 58.148 58.000 -0.112 0.000 1.406 201 F CB 0.575 39.555 39.000 -0.034 0.000 0.982 201 F HN 0.342 nan 8.300 nan 0.000 0.509 202 G N -0.880 107.917 108.800 -0.006 0.000 2.572 202 G HA2 -0.101 3.859 3.960 0.000 0.000 0.216 202 G HA3 -0.101 3.859 3.960 0.000 0.000 0.216 202 G C 1.301 176.179 174.900 -0.035 0.000 1.133 202 G CA 0.408 45.511 45.100 0.005 0.000 0.791 202 G HN 0.332 nan 8.290 nan 0.000 0.538 203 S N -0.030 115.596 115.700 -0.124 0.000 2.578 203 S HA 0.573 5.043 4.470 0.000 0.000 0.231 203 S C 0.908 175.442 174.600 -0.111 0.000 0.994 203 S CA -0.100 58.034 58.200 -0.109 0.000 0.956 203 S CB 0.822 63.943 63.200 -0.132 0.000 0.870 203 S HN 0.541 nan 8.310 nan 0.000 0.494 204 A N 2.193 124.953 122.820 -0.101 0.000 2.371 204 A HA 0.659 4.979 4.320 0.000 0.000 0.257 204 A C 0.175 177.799 177.584 0.067 0.000 1.089 204 A CA -0.113 51.925 52.037 0.002 0.000 0.794 204 A CB 0.474 19.581 19.000 0.178 0.000 1.029 204 A HN 0.306 nan 8.150 nan 0.000 0.488 205 K N 1.055 121.516 120.400 0.102 0.000 2.542 205 K HA 0.255 4.575 4.320 0.000 0.000 0.259 205 K C -1.094 175.575 176.600 0.115 0.000 0.932 205 K CA -0.453 55.892 56.287 0.097 0.000 0.820 205 K CB 1.583 34.138 32.500 0.092 0.000 1.345 205 K HN 0.821 nan 8.250 nan 0.000 0.432 206 Q N 5.501 125.355 119.800 0.091 0.000 2.344 206 Q HA 0.206 4.546 4.340 0.000 0.000 0.253 206 Q C -0.708 175.335 176.000 0.072 0.000 1.050 206 Q CA -0.426 55.432 55.803 0.091 0.000 0.912 206 Q CB 0.439 29.220 28.738 0.073 0.000 1.258 206 Q HN 0.495 nan 8.270 nan 0.000 0.443 207 L N 4.294 125.565 121.223 0.081 0.000 2.416 207 L HA 0.336 4.676 4.340 0.000 0.000 0.272 207 L C -0.331 176.554 176.870 0.024 0.000 1.161 207 L CA -0.509 54.356 54.840 0.042 0.000 0.845 207 L CB 0.740 42.830 42.059 0.052 0.000 1.119 207 L HN 0.405 nan 8.230 nan 0.000 0.464 208 V N 2.305 122.217 119.914 -0.003 0.000 2.789 208 V HA 0.405 4.526 4.120 0.000 0.000 0.311 208 V C -0.115 175.966 176.094 -0.022 0.000 1.073 208 V CA -1.128 61.169 62.300 -0.005 0.000 0.921 208 V CB 1.981 33.803 31.823 -0.001 0.000 1.009 208 V HN 0.653 nan 8.190 nan 0.000 0.426 209 R N 2.051 122.541 120.500 -0.015 0.000 2.570 209 R HA 0.449 4.789 4.340 0.000 0.000 0.277 209 R C 1.371 177.657 176.300 -0.024 0.000 1.039 209 R CA 1.115 57.203 56.100 -0.020 0.000 1.065 209 R CB -0.135 30.158 30.300 -0.012 0.000 0.964 209 R HN 1.325 nan 8.270 nan 0.000 0.428 210 G N 1.330 110.112 108.800 -0.030 0.000 2.155 210 G HA2 -0.330 3.630 3.960 0.000 0.000 0.257 210 G HA3 -0.330 3.630 3.960 0.000 0.000 0.257 210 G C -0.320 174.562 174.900 -0.031 0.000 0.983 210 G CA 0.212 45.295 45.100 -0.028 0.000 0.676 210 G HN 0.580 nan 8.290 nan 0.000 0.528 211 E N 1.175 121.350 120.200 -0.042 0.000 2.158 211 E HA 0.428 4.778 4.350 0.000 0.000 0.271 211 E C -2.365 174.195 176.600 -0.067 0.000 0.911 211 E CA -1.943 54.432 56.400 -0.042 0.000 0.767 211 E CB 2.079 31.760 29.700 -0.031 0.000 1.120 211 E HN 0.200 nan 8.360 nan 0.000 0.405 212 P HA 0.185 nan 4.420 nan 0.000 0.281 212 P C -1.010 176.243 177.300 -0.077 0.000 1.252 212 P CA -0.442 62.615 63.100 -0.070 0.000 0.778 212 P CB 0.838 32.518 31.700 -0.033 0.000 0.895 213 N N 0.970 119.586 118.700 -0.140 0.000 2.292 213 N HA 0.293 5.033 4.740 0.000 0.000 0.303 213 N C -0.293 175.228 175.510 0.018 0.000 1.140 213 N CA -0.680 52.312 53.050 -0.096 0.000 0.788 213 N CB 2.015 40.362 38.487 -0.233 0.000 1.361 213 N HN 0.234 nan 8.380 nan 0.000 0.489 214 V N -0.500 119.479 119.914 0.109 0.000 2.963 214 V HA 0.453 4.573 4.120 0.000 0.000 0.306 214 V C 0.854 177.100 176.094 0.252 0.000 1.077 214 V CA -0.457 61.927 62.300 0.139 0.000 1.124 214 V CB 0.542 32.424 31.823 0.098 0.000 0.987 214 V HN 0.784 nan 8.190 nan 0.000 0.487 218 C N 1.533 120.837 119.300 0.006 0.000 0.168 218 C HA -0.077 4.383 4.460 0.000 0.000 0.017 218 C C 0.292 175.312 174.990 0.051 0.000 0.171 218 C CA -0.617 58.423 59.018 0.036 0.000 0.499 218 C CB -1.914 25.865 27.740 0.064 0.000 3.212 218 C HN 0.918 nan 8.230 nan 0.000 1.118 219 S N 0.383 116.135 115.700 0.087 0.000 2.617 219 S HA 0.405 4.875 4.470 0.000 0.000 0.269 219 S C 0.942 175.628 174.600 0.144 0.000 1.292 219 S CA -0.205 58.049 58.200 0.090 0.000 1.010 219 S CB 1.282 64.536 63.200 0.091 0.000 0.944 219 S HN 0.814 nan 8.310 nan 0.000 0.536 220 R N 0.913 121.434 120.500 0.035 0.000 2.088 220 R HA -0.122 4.218 4.340 0.000 0.000 0.232 220 R C 1.717 178.128 176.300 0.186 0.000 1.136 220 R CA 1.989 58.125 56.100 0.061 0.000 0.926 220 R CB -0.777 29.517 30.300 -0.010 0.000 0.837 220 R HN 0.853 nan 8.270 nan 0.000 0.429 221 Y N -1.833 118.439 120.300 -0.048 0.000 2.497 221 Y HA -0.180 4.370 4.550 0.000 0.000 0.292 221 Y C 0.788 176.511 175.900 -0.295 0.000 1.137 221 Y CA 0.174 58.122 58.100 -0.253 0.000 1.285 221 Y CB 0.139 38.272 38.460 -0.545 0.000 0.991 221 Y HN 0.211 nan 8.280 nan 0.000 0.556 222 Y N -0.703 119.786 120.300 0.315 0.000 2.555 222 Y HA 0.243 4.794 4.550 0.001 0.000 0.259 222 Y C 0.756 176.864 175.900 0.346 0.000 1.179 222 Y CA -0.708 57.572 58.100 0.300 0.000 1.230 222 Y CB 0.095 38.656 38.460 0.170 0.000 1.146 222 Y HN -0.195 nan 8.280 nan 0.000 0.526 223 R N 1.713 122.432 120.500 0.365 0.000 2.390 223 R HA 0.584 4.924 4.340 0.000 0.000 0.291 223 R C 0.154 176.486 176.300 0.053 0.000 1.070 223 R CA -0.230 55.982 56.100 0.188 0.000 1.014 223 R CB 0.711 31.049 30.300 0.063 0.000 1.007 223 R HN 0.279 nan 8.270 nan 0.000 0.466 224 A N 5.264 127.915 122.820 -0.282 0.000 2.366 224 A HA 0.288 4.609 4.320 0.000 0.000 0.249 224 A C -1.817 175.378 177.584 -0.650 0.000 1.084 224 A CA -1.273 50.142 52.037 -1.036 0.000 0.794 224 A CB 0.207 18.796 19.000 -0.685 0.000 1.034 224 A HN 0.583 nan 8.150 nan 0.000 0.491 225 P HA -0.063 nan 4.420 nan 0.000 0.221 225 P C 1.182 178.475 177.300 -0.012 0.000 1.155 225 P CA 1.100 64.018 63.100 -0.303 0.000 0.812 225 P CB 0.075 31.677 31.700 -0.163 0.000 0.801 226 E N 0.418 120.614 120.200 -0.007 0.000 2.085 226 E HA -0.178 4.172 4.350 0.000 0.000 0.194 226 E C 1.727 178.371 176.600 0.073 0.000 0.994 226 E CA 1.252 57.714 56.400 0.104 0.000 0.801 226 E CB -1.446 28.290 29.700 0.059 0.000 0.743 226 E HN 0.145 nan 8.360 nan 0.000 0.453 227 L N 1.274 122.466 121.223 -0.051 0.000 2.042 227 L HA -0.135 4.206 4.340 0.000 0.000 0.210 227 L C 2.697 179.537 176.870 -0.050 0.000 1.076 227 L CA 1.470 56.273 54.840 -0.062 0.000 0.749 227 L CB -0.719 41.237 42.059 -0.172 0.000 0.893 227 L HN 0.152 nan 8.230 nan 0.000 0.432 228 I N -2.083 118.414 120.570 -0.122 0.000 2.286 228 I HA -0.285 3.886 4.170 0.000 0.000 0.248 228 I C 1.731 177.697 176.117 -0.251 0.000 1.115 228 I CA 1.006 62.188 61.300 -0.197 0.000 1.392 228 I CB -0.336 37.482 38.000 -0.304 0.000 1.065 228 I HN 0.082 nan 8.210 nan 0.000 0.418 229 F N 1.271 121.124 119.950 -0.161 0.000 2.816 229 F HA 0.162 4.689 4.527 0.000 0.000 0.302 229 F C 1.825 177.548 175.800 -0.129 0.000 1.178 229 F CA 0.672 58.496 58.000 -0.292 0.000 1.421 229 F CB -0.564 38.224 39.000 -0.353 0.000 1.114 229 F HN 0.211 nan 8.300 nan 0.000 0.573 230 G N 0.150 109.016 108.800 0.108 0.000 2.143 230 G HA2 -0.171 3.789 3.960 0.000 0.000 0.248 230 G HA3 -0.171 3.789 3.960 0.000 0.000 0.248 230 G C 0.445 175.446 174.900 0.168 0.000 0.991 230 G CA -0.089 45.096 45.100 0.143 0.000 0.689 230 G HN 0.663 nan 8.290 nan 0.000 0.522 231 A N -0.465 122.461 122.820 0.177 0.000 2.462 231 A HA 0.695 5.015 4.320 0.000 0.000 0.243 231 A C 1.241 178.961 177.584 0.226 0.000 1.076 231 A CA 1.578 53.726 52.037 0.185 0.000 0.773 231 A CB 0.725 19.837 19.000 0.187 0.000 1.010 231 A HN 1.318 nan 8.150 nan 0.000 0.493 232 T N -0.624 114.006 114.554 0.127 0.000 3.209 232 T HA 0.217 4.567 4.350 0.000 0.000 0.295 232 T C -0.308 174.295 174.700 -0.162 0.000 0.977 232 T CA 0.465 62.583 62.100 0.030 0.000 0.922 232 T CB -0.385 68.502 68.868 0.032 0.000 1.152 232 T HN 0.786 nan 8.240 nan 0.000 0.527 233 D N 0.593 120.915 120.400 -0.130 0.000 2.895 233 D HA 0.193 4.833 4.640 0.000 0.000 0.350 233 D C 0.179 176.398 176.300 -0.134 0.000 1.389 233 D CA -0.703 53.188 54.000 -0.182 0.000 0.812 233 D CB -1.039 39.717 40.800 -0.073 0.000 1.164 233 D HN 0.535 nan 8.370 nan 0.000 0.455 234 Y N -0.196 120.120 120.300 0.027 0.000 2.258 234 Y HA 0.547 5.098 4.550 0.000 0.000 0.345 234 Y C 1.073 176.988 175.900 0.025 0.000 1.303 234 Y CA -0.761 57.354 58.100 0.026 0.000 1.537 234 Y CB -0.077 38.400 38.460 0.028 0.000 1.383 234 Y HN 0.024 nan 8.280 nan 0.000 0.606 235 T N -3.258 111.457 114.554 0.269 0.000 2.797 235 T HA 0.331 4.681 4.350 0.000 0.000 0.267 235 T C 0.654 175.468 174.700 0.190 0.000 0.986 235 T CA -0.398 61.795 62.100 0.155 0.000 0.999 235 T CB 0.633 69.547 68.868 0.076 0.000 1.508 235 T HN 0.563 nan 8.240 nan 0.000 0.595 236 S N 0.816 116.547 115.700 0.051 0.000 2.603 236 S HA 0.033 4.503 4.470 0.000 0.000 0.220 236 S C 2.075 176.657 174.600 -0.030 0.000 0.967 236 S CA 0.513 58.690 58.200 -0.038 0.000 0.920 236 S CB -0.584 62.385 63.200 -0.385 0.000 0.773 236 S HN 0.829 nan 8.310 nan 0.000 0.529 237 S N 2.281 118.006 115.700 0.040 0.000 2.507 237 S HA -0.056 4.415 4.470 0.000 0.000 0.235 237 S C 1.786 176.496 174.600 0.183 0.000 0.988 237 S CA 0.553 58.818 58.200 0.108 0.000 0.944 237 S CB -0.969 62.301 63.200 0.117 0.000 0.762 237 S HN 0.763 nan 8.310 nan 0.000 0.526 238 I N -0.135 120.520 120.570 0.143 0.000 2.361 238 I HA -0.119 4.051 4.170 0.000 0.000 0.251 238 I C 1.377 177.632 176.117 0.230 0.000 1.133 238 I CA 1.624 63.006 61.300 0.136 0.000 1.413 238 I CB -0.588 37.383 38.000 -0.048 0.000 1.073 238 I HN -0.009 nan 8.210 nan 0.000 0.424 239 D N 1.667 122.207 120.400 0.234 0.000 2.144 239 D HA -0.089 4.551 4.640 0.000 0.000 0.200 239 D C 2.499 178.958 176.300 0.266 0.000 0.978 239 D CA 1.200 55.350 54.000 0.251 0.000 0.833 239 D CB -0.350 40.643 40.800 0.322 0.000 0.961 239 D HN 0.330 nan 8.370 nan 0.000 0.470 240 V N 0.820 120.922 119.914 0.314 0.000 2.515 240 V HA -0.158 3.962 4.120 0.000 0.000 0.250 240 V C 2.080 178.371 176.094 0.329 0.000 1.058 240 V CA 0.953 63.459 62.300 0.343 0.000 1.064 240 V CB -0.417 31.595 31.823 0.314 0.000 0.675 240 V HN 0.397 nan 8.190 nan 0.000 0.461 241 W N 0.990 122.386 121.300 0.161 0.000 2.358 241 W HA -0.181 4.479 4.660 0.000 0.000 0.303 241 W C 2.342 178.966 176.519 0.175 0.000 1.208 241 W CA 1.871 59.309 57.345 0.155 0.000 1.274 241 W CB -0.294 29.239 29.460 0.122 0.000 1.138 241 W HN 0.320 nan 8.180 nan 0.000 0.515 242 S N 0.823 116.735 115.700 0.353 0.000 2.402 242 S HA -0.086 4.384 4.470 0.000 0.000 0.229 242 S C 2.070 176.740 174.600 0.117 0.000 1.021 242 S CA 1.320 59.681 58.200 0.269 0.000 0.974 242 S CB -0.533 62.810 63.200 0.240 0.000 0.800 242 S HN 0.346 nan 8.310 nan 0.000 0.484 243 A N 1.484 124.340 122.820 0.059 0.000 1.929 243 A HA 0.151 4.471 4.320 0.000 0.000 0.216 243 A C 2.299 179.874 177.584 -0.015 0.000 1.176 243 A CA 1.500 53.498 52.037 -0.065 0.000 0.628 243 A CB -1.256 17.612 19.000 -0.222 0.000 0.816 243 A HN 0.504 nan 8.150 nan 0.000 0.444 244 G N -0.805 108.003 108.800 0.012 0.000 2.422 244 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 244 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 244 G C 1.552 176.385 174.900 -0.110 0.000 1.146 244 G CA 1.278 46.340 45.100 -0.063 0.000 0.769 244 G HN 0.507 nan 8.290 nan 0.000 0.547 245 C N -0.021 119.210 119.300 -0.115 0.000 2.413 245 C HA -0.030 4.430 4.460 0.000 0.000 0.276 245 C C 3.070 178.109 174.990 0.081 0.000 1.248 245 C CA 0.838 59.833 59.018 -0.039 0.000 1.742 245 C CB -0.900 26.907 27.740 0.111 0.000 2.017 245 C HN 0.299 nan 8.230 nan 0.000 0.481 246 V N 0.556 120.550 119.914 0.133 0.000 2.358 246 V HA -0.170 3.950 4.120 0.000 0.000 0.246 246 V C 2.343 178.471 176.094 0.056 0.000 1.047 246 V CA 1.771 64.146 62.300 0.125 0.000 1.035 246 V CB -0.806 31.041 31.823 0.041 0.000 0.658 246 V HN 0.493 nan 8.190 nan 0.000 0.452 247 L N 1.158 122.387 121.223 0.009 0.000 2.043 247 L HA -0.193 4.148 4.340 0.000 0.000 0.212 247 L C 2.408 179.259 176.870 -0.031 0.000 1.075 247 L CA 2.555 57.378 54.840 -0.028 0.000 0.752 247 L CB -0.856 41.154 42.059 -0.082 0.000 0.891 247 L HN 0.240 nan 8.230 nan 0.000 0.432 248 A N -1.168 121.647 122.820 -0.008 0.000 1.930 248 A HA -0.224 4.096 4.320 0.000 0.000 0.217 248 A C 2.312 179.934 177.584 0.063 0.000 1.175 248 A CA 1.524 53.611 52.037 0.082 0.000 0.627 248 A CB -0.638 18.363 19.000 0.001 0.000 0.815 248 A HN 0.631 nan 8.150 nan 0.000 0.443 249 E N -0.608 119.611 120.200 0.031 0.000 2.106 249 E HA -0.149 4.201 4.350 0.000 0.000 0.192 249 E C 1.623 178.264 176.600 0.068 0.000 0.984 249 E CA 0.855 57.286 56.400 0.052 0.000 0.806 249 E CB -0.126 29.642 29.700 0.114 0.000 0.750 249 E HN 0.375 nan 8.360 nan 0.000 0.458 250 L N 0.620 121.883 121.223 0.066 0.000 2.141 250 L HA -0.130 4.210 4.340 0.000 0.000 0.209 250 L C 2.119 179.014 176.870 0.042 0.000 1.094 250 L CA 1.291 56.164 54.840 0.055 0.000 0.763 250 L CB -0.409 41.688 42.059 0.064 0.000 0.908 250 L HN 0.260 nan 8.230 nan 0.000 0.437 251 L N -1.916 119.336 121.223 0.049 0.000 2.095 251 L HA -0.127 4.213 4.340 0.000 0.000 0.204 251 L C 2.150 179.086 176.870 0.109 0.000 1.080 251 L CA 0.863 55.739 54.840 0.060 0.000 0.759 251 L CB -0.368 41.715 42.059 0.039 0.000 0.914 251 L HN 0.172 nan 8.230 nan 0.000 0.439 252 L N -0.643 120.653 121.223 0.121 0.000 2.375 252 L HA 0.164 4.504 4.340 0.000 0.000 0.215 252 L C 1.470 178.373 176.870 0.056 0.000 1.108 252 L CA 0.639 55.532 54.840 0.088 0.000 0.830 252 L CB -0.472 41.608 42.059 0.035 0.000 0.959 252 L HN 0.485 nan 8.230 nan 0.000 0.457 253 G N 0.800 109.634 108.800 0.057 0.000 2.147 253 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 253 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 253 G C 0.027 174.955 174.900 0.046 0.000 1.005 253 G CA 0.482 45.617 45.100 0.058 0.000 0.713 253 G HN 0.545 nan 8.290 nan 0.000 0.515 254 Q N -2.118 117.701 119.800 0.032 0.000 2.647 254 Q HA 0.584 4.925 4.340 0.000 0.000 0.283 254 Q C -3.429 172.563 176.000 -0.014 0.000 0.943 254 Q CA -2.128 53.686 55.803 0.018 0.000 0.813 254 Q CB 1.085 29.817 28.738 -0.009 0.000 1.477 254 Q HN 0.099 nan 8.270 nan 0.000 0.393 255 P HA 0.114 nan 4.420 nan 0.000 0.268 255 P C -0.112 177.043 177.300 -0.242 0.000 1.205 255 P CA -0.072 62.965 63.100 -0.105 0.000 0.771 255 P CB 0.704 32.339 31.700 -0.108 0.000 0.858 256 I N 1.630 122.003 120.570 -0.328 0.000 2.480 256 I HA 0.028 4.198 4.170 0.000 0.000 0.251 256 I C 0.001 175.793 176.117 -0.541 0.000 1.124 256 I CA 0.860 61.865 61.300 -0.492 0.000 1.444 256 I CB 0.259 37.847 38.000 -0.687 0.000 1.098 256 I HN 0.077 nan 8.210 nan 0.000 0.428 257 F N 2.767 122.571 119.950 -0.243 0.000 2.371 257 F HA 0.411 4.938 4.527 0.000 0.000 0.343 257 F C -1.760 173.759 175.800 -0.468 0.000 1.150 257 F CA -3.258 54.599 58.000 -0.239 0.000 1.220 257 F CB -0.320 38.626 39.000 -0.089 0.000 1.475 257 F HN -0.039 nan 8.300 nan 0.000 0.521 258 P HA 0.074 nan 4.420 nan 0.000 0.197 258 P C 0.475 177.523 177.300 -0.420 0.000 1.076 258 P CA 1.082 63.520 63.100 -1.104 0.000 0.876 258 P CB 0.210 31.507 31.700 -0.673 0.000 0.705 259 G N -0.162 108.537 108.800 -0.168 0.000 2.767 259 G HA2 -0.151 3.809 3.960 0.000 0.000 0.686 259 G HA3 -0.151 3.809 3.960 0.000 0.000 0.686 259 G C -0.146 174.797 174.900 0.071 0.000 1.213 259 G CA 0.070 45.156 45.100 -0.023 0.000 0.803 259 G HN 0.378 nan 8.290 nan 0.000 0.603 260 D N -0.294 120.129 120.400 0.038 0.000 2.360 260 D HA 0.323 4.963 4.640 0.000 0.000 0.210 260 D C 1.247 177.576 176.300 0.049 0.000 1.047 260 D CA 1.429 55.459 54.000 0.050 0.000 0.854 260 D CB 0.271 41.081 40.800 0.017 0.000 0.936 260 D HN 1.193 nan 8.370 nan 0.000 0.514 261 S N -3.405 112.320 115.700 0.043 0.000 2.595 261 S HA 0.446 4.916 4.470 0.000 0.000 0.270 261 S C 1.194 175.808 174.600 0.023 0.000 1.145 261 S CA -0.428 57.790 58.200 0.030 0.000 0.825 261 S CB 0.888 64.099 63.200 0.017 0.000 1.107 261 S HN -0.092 nan 8.310 nan 0.000 0.461 262 G N 0.656 109.464 108.800 0.014 0.000 2.505 262 G HA2 -0.178 3.782 3.960 0.000 0.000 0.220 262 G HA3 -0.178 3.782 3.960 0.000 0.000 0.220 262 G C 1.132 176.021 174.900 -0.018 0.000 1.145 262 G CA 1.448 46.548 45.100 0.000 0.000 0.761 262 G HN 0.787 nan 8.290 nan 0.000 0.571 263 V N 1.019 120.930 119.914 -0.006 0.000 2.323 263 V HA -0.122 3.998 4.120 0.000 0.000 0.244 263 V C 2.472 178.563 176.094 -0.005 0.000 1.041 263 V CA 2.159 64.466 62.300 0.011 0.000 1.025 263 V CB -0.380 31.476 31.823 0.055 0.000 0.656 263 V HN 0.429 nan 8.190 nan 0.000 0.451 264 D N -0.443 119.943 120.400 -0.024 0.000 2.221 264 D HA -0.230 4.410 4.640 0.000 0.000 0.204 264 D C 2.095 178.335 176.300 -0.101 0.000 0.982 264 D CA 1.165 55.119 54.000 -0.077 0.000 0.857 264 D CB -0.053 40.719 40.800 -0.047 0.000 0.934 264 D HN 0.421 nan 8.370 nan 0.000 0.475 265 Q N -0.257 119.507 119.800 -0.060 0.000 2.112 265 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 265 Q C 2.042 177.965 176.000 -0.128 0.000 0.987 265 Q CA 1.249 57.016 55.803 -0.060 0.000 0.858 265 Q CB -0.589 28.136 28.738 -0.021 0.000 0.905 265 Q HN 0.400 nan 8.270 nan 0.000 0.420 266 L N -0.836 120.297 121.223 -0.149 0.000 2.127 266 L HA -0.139 4.201 4.340 0.000 0.000 0.211 266 L C 1.998 178.765 176.870 -0.171 0.000 1.089 266 L CA 1.236 55.985 54.840 -0.152 0.000 0.757 266 L CB -0.299 41.690 42.059 -0.116 0.000 0.899 266 L HN 0.164 nan 8.230 nan 0.000 0.434 267 V N -0.922 118.826 119.914 -0.276 0.000 2.358 267 V HA -0.205 3.915 4.120 0.000 0.000 0.246 267 V C 2.497 178.492 176.094 -0.165 0.000 1.047 267 V CA 1.563 63.680 62.300 -0.305 0.000 1.035 267 V CB -0.673 30.916 31.823 -0.390 0.000 0.658 267 V HN 0.417 nan 8.190 nan 0.000 0.452 268 E N -0.002 120.121 120.200 -0.129 0.000 2.150 268 E HA -0.110 4.240 4.350 0.000 0.000 0.193 268 E C 2.131 178.711 176.600 -0.034 0.000 0.985 268 E CA 1.179 57.553 56.400 -0.043 0.000 0.814 268 E CB -0.110 29.594 29.700 0.007 0.000 0.752 268 E HN 0.604 nan 8.360 nan 0.000 0.466 269 I N 0.350 120.768 120.570 -0.254 0.000 2.333 269 I HA -0.172 3.998 4.170 0.000 0.000 0.246 269 I C 2.335 178.387 176.117 -0.108 0.000 1.106 269 I CA 0.580 61.593 61.300 -0.479 0.000 1.411 269 I CB -0.112 37.567 38.000 -0.535 0.000 1.082 269 I HN -0.003 nan 8.210 nan 0.000 0.420 270 I N 0.735 121.299 120.570 -0.010 0.000 2.315 270 I HA -0.272 3.898 4.170 0.000 0.000 0.248 270 I C 2.425 178.555 176.117 0.022 0.000 1.117 270 I CA 1.288 62.636 61.300 0.080 0.000 1.404 270 I CB -0.318 37.736 38.000 0.090 0.000 1.071 270 I HN 0.128 nan 8.210 nan 0.000 0.419 271 K N 0.085 120.468 120.400 -0.028 0.000 2.173 271 K HA -0.198 4.123 4.320 0.000 0.000 0.207 271 K C 1.824 178.386 176.600 -0.064 0.000 1.046 271 K CA 1.469 57.719 56.287 -0.062 0.000 0.929 271 K CB 0.031 32.485 32.500 -0.077 0.000 0.720 271 K HN 0.238 nan 8.250 nan 0.000 0.453 272 V N -0.149 119.766 119.914 0.003 0.000 2.743 272 V HA -0.040 4.081 4.120 0.000 0.000 0.237 272 V C 1.739 177.784 176.094 -0.082 0.000 1.113 272 V CA 0.583 62.875 62.300 -0.013 0.000 1.141 272 V CB -0.027 31.871 31.823 0.125 0.000 0.873 272 V HN 0.159 nan 8.190 nan 0.000 0.486 273 L N 0.428 121.637 121.223 -0.023 0.000 2.554 273 L HA 0.408 4.748 4.340 0.000 0.000 0.226 273 L C 1.229 178.179 176.870 0.134 0.000 1.137 273 L CA 0.853 55.690 54.840 -0.005 0.000 0.863 273 L CB -0.534 41.513 42.059 -0.020 0.000 0.985 273 L HN 0.592 nan 8.230 nan 0.000 0.451 274 G N -0.238 108.626 108.800 0.108 0.000 2.725 274 G HA2 -0.235 3.726 3.960 0.000 0.000 0.220 274 G HA3 -0.235 3.726 3.960 0.000 0.000 0.220 274 G C -0.194 174.786 174.900 0.134 0.000 1.357 274 G CA -0.522 44.634 45.100 0.093 0.000 0.866 274 G HN 0.001 nan 8.290 nan 0.000 0.548 275 T N 3.921 118.483 114.554 0.012 0.000 2.919 275 T HA 0.531 4.881 4.350 0.000 0.000 0.302 275 T C -1.590 172.961 174.700 -0.248 0.000 1.031 275 T CA 0.218 62.247 62.100 -0.119 0.000 1.127 275 T CB 1.289 70.021 68.868 -0.226 0.000 0.952 275 T HN 0.657 nan 8.240 nan 0.000 0.540 276 P HA 0.195 nan 4.420 nan 0.000 0.279 276 P C 0.236 177.290 177.300 -0.410 0.000 1.239 276 P CA -0.501 62.165 63.100 -0.723 0.000 0.789 276 P CB 0.434 31.476 31.700 -1.096 0.000 0.933 277 T N -0.224 114.163 114.554 -0.279 0.000 2.698 277 T HA 0.141 4.491 4.350 0.000 0.000 0.295 277 T C 1.389 175.979 174.700 -0.182 0.000 1.007 277 T CA -0.361 61.627 62.100 -0.187 0.000 0.980 277 T CB 0.781 69.584 68.868 -0.108 0.000 1.036 277 T HN 0.385 nan 8.240 nan 0.000 0.526 278 R N -0.044 120.379 120.500 -0.129 0.000 2.092 278 R HA -0.078 4.263 4.340 0.000 0.000 0.231 278 R C 2.468 178.712 176.300 -0.093 0.000 1.119 278 R CA 1.647 57.684 56.100 -0.104 0.000 0.970 278 R CB -0.274 29.985 30.300 -0.068 0.000 0.864 278 R HN 0.918 nan 8.270 nan 0.000 0.440 279 E N 0.073 120.227 120.200 -0.076 0.000 2.072 279 E HA -0.210 4.140 4.350 0.000 0.000 0.190 279 E C 1.898 178.457 176.600 -0.067 0.000 0.982 279 E CA 1.052 57.418 56.400 -0.056 0.000 0.803 279 E CB 0.136 29.816 29.700 -0.034 0.000 0.755 279 E HN 0.446 nan 8.360 nan 0.000 0.453 280 Q N 0.212 119.960 119.800 -0.087 0.000 2.096 280 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 280 Q C 2.299 178.203 176.000 -0.162 0.000 0.982 280 Q CA 1.490 57.237 55.803 -0.094 0.000 0.850 280 Q CB -0.101 28.564 28.738 -0.122 0.000 0.901 280 Q HN 0.409 nan 8.270 nan 0.000 0.422 281 I N 0.168 120.596 120.570 -0.237 0.000 2.361 281 I HA -0.271 3.899 4.170 0.000 0.000 0.251 281 I C 2.577 178.559 176.117 -0.225 0.000 1.133 281 I CA 0.933 62.025 61.300 -0.348 0.000 1.413 281 I CB -0.210 37.594 38.000 -0.327 0.000 1.073 281 I HN 0.152 nan 8.210 nan 0.000 0.424 282 R N 0.792 121.219 120.500 -0.123 0.000 2.075 282 R HA -0.145 4.195 4.340 0.000 0.000 0.232 282 R C 2.217 178.486 176.300 -0.051 0.000 1.126 282 R CA 1.159 57.220 56.100 -0.066 0.000 0.963 282 R CB 0.043 30.318 30.300 -0.042 0.000 0.858 282 R HN 0.283 nan 8.270 nan 0.000 0.435 283 E N 0.386 120.556 120.200 -0.050 0.000 2.051 283 E HA -0.236 4.115 4.350 0.000 0.000 0.192 283 E C 2.041 178.632 176.600 -0.014 0.000 0.991 283 E CA 1.559 57.948 56.400 -0.018 0.000 0.799 283 E CB -0.171 29.530 29.700 0.002 0.000 0.748 283 E HN 0.450 nan 8.360 nan 0.000 0.449 284 M N -0.066 119.503 119.600 -0.052 0.000 2.067 284 M HA -0.108 4.372 4.480 0.000 0.000 0.260 284 M C 1.183 177.473 176.300 -0.017 0.000 1.069 284 M CA 1.057 56.334 55.300 -0.039 0.000 1.117 284 M CB -0.041 32.493 32.600 -0.110 0.000 1.334 284 M HN -0.039 nan 8.290 nan 0.000 0.407 285 N N 0.116 118.780 118.700 -0.060 0.000 2.697 285 N HA 0.146 4.886 4.740 0.000 0.000 0.271 285 N C -2.758 172.770 175.510 0.029 0.000 1.149 285 N CA -1.016 52.045 53.050 0.019 0.000 0.939 285 N CB 1.963 40.500 38.487 0.083 0.000 1.534 285 N HN -0.174 nan 8.380 nan 0.000 0.556 286 P HA 0.218 nan 4.420 nan 0.000 0.225 286 P C -0.858 176.464 177.300 0.035 0.000 1.768 286 P CA 0.186 63.297 63.100 0.019 0.000 0.943 286 P CB -0.802 30.902 31.700 0.006 0.000 1.936 287 N N -0.825 117.929 118.700 0.090 0.000 2.217 287 N HA 0.161 4.902 4.740 0.000 0.000 0.239 287 N C -1.138 174.319 175.510 -0.089 0.000 1.330 287 N CA -0.130 52.934 53.050 0.023 0.000 0.838 287 N CB 0.407 38.916 38.487 0.036 0.000 1.287 287 N HN 0.098 nan 8.380 nan 0.000 0.498 288 Y N -1.285 118.990 120.300 -0.042 0.000 2.421 288 Y HA 0.438 4.988 4.550 0.000 0.000 0.339 288 Y C 0.644 176.530 175.900 -0.023 0.000 0.996 288 Y CA -0.524 57.563 58.100 -0.021 0.000 1.046 288 Y CB 2.362 40.802 38.460 -0.033 0.000 1.226 288 Y HN -0.112 nan 8.280 nan 0.000 0.445 289 T N -0.947 113.685 114.554 0.130 0.000 3.507 289 T HA 0.048 4.398 4.350 0.000 0.000 0.280 289 T C -0.313 174.475 174.700 0.148 0.000 0.976 289 T CA -0.480 61.681 62.100 0.102 0.000 1.096 289 T CB 0.056 68.943 68.868 0.033 0.000 1.168 289 T HN 0.433 nan 8.240 nan 0.000 0.463 290 E N 1.660 121.918 120.200 0.098 0.000 2.498 290 E HA 0.141 4.491 4.350 0.000 0.000 0.252 290 E C -1.360 175.347 176.600 0.178 0.000 1.025 290 E CA 0.087 56.545 56.400 0.097 0.000 0.938 290 E CB 0.164 29.873 29.700 0.017 0.000 0.947 290 E HN 0.208 nan 8.360 nan 0.000 0.478 291 F N 2.903 122.866 119.950 0.021 0.000 2.385 291 F HA 0.246 4.773 4.527 0.000 0.000 0.360 291 F C 1.194 176.953 175.800 -0.069 0.000 1.122 291 F CA -0.283 57.725 58.000 0.014 0.000 1.090 291 F CB 0.823 39.853 39.000 0.050 0.000 1.150 291 F HN 0.437 nan 8.300 nan 0.000 0.472 292 K N 5.827 125.869 120.400 -0.597 0.000 2.209 292 K HA -0.011 4.309 4.320 0.000 0.000 0.204 292 K C 0.226 176.542 176.600 -0.474 0.000 1.048 292 K CA 1.299 57.231 56.287 -0.592 0.000 0.940 292 K CB -1.128 30.858 32.500 -0.857 0.000 0.729 292 K HN 0.599 nan 8.250 nan 0.000 0.451 293 F N -0.044 119.718 119.950 -0.314 0.000 2.457 293 F HA 0.440 4.967 4.527 0.000 0.000 0.330 293 F C -1.880 174.230 175.800 0.516 0.000 1.069 293 F CA -3.012 55.041 58.000 0.088 0.000 1.009 293 F CB 1.881 40.942 39.000 0.102 0.000 1.276 293 F HN -0.097 nan 8.300 nan 0.000 0.492 294 P HA 0.127 nan 4.420 nan 0.000 0.293 294 P C -1.620 175.797 177.300 0.196 0.000 1.304 294 P CA -0.548 62.727 63.100 0.292 0.000 0.767 294 P CB 0.711 32.518 31.700 0.178 0.000 1.247 295 Q N 0.389 120.233 119.800 0.073 0.000 2.398 295 Q HA 0.517 4.858 4.340 0.000 0.000 0.251 295 Q C -0.140 175.862 176.000 0.003 0.000 0.999 295 Q CA -0.126 55.669 55.803 -0.013 0.000 0.874 295 Q CB 0.697 29.412 28.738 -0.039 0.000 1.215 295 Q HN 0.441 nan 8.270 nan 0.000 0.470 296 I N 1.007 121.577 120.570 -0.000 0.000 2.693 296 I HA 0.350 4.520 4.170 0.000 0.000 0.303 296 I C 0.310 176.427 176.117 0.001 0.000 1.025 296 I CA -1.101 60.203 61.300 0.007 0.000 1.086 296 I CB 1.829 39.837 38.000 0.014 0.000 1.268 296 I HN 0.203 nan 8.210 nan 0.000 0.440 297 K N 2.624 123.028 120.400 0.007 0.000 2.355 297 K HA 0.400 4.720 4.320 0.000 0.000 0.270 297 K C -0.210 176.403 176.600 0.021 0.000 1.003 297 K CA -0.391 55.904 56.287 0.013 0.000 0.957 297 K CB 0.658 33.173 32.500 0.025 0.000 0.939 297 K HN 0.669 nan 8.250 nan 0.000 0.482 298 A N 3.576 126.404 122.820 0.014 0.000 2.415 298 A HA 0.062 4.382 4.320 0.000 0.000 0.309 298 A C -0.296 177.275 177.584 -0.020 0.000 1.356 298 A CA -0.314 51.721 52.037 -0.003 0.000 0.998 298 A CB -0.314 18.681 19.000 -0.008 0.000 1.145 298 A HN 0.735 nan 8.150 nan 0.000 0.545 299 H N 3.750 122.731 119.070 -0.148 0.000 2.972 299 H HA 0.094 4.650 4.556 0.001 0.000 0.343 299 H C -1.893 173.284 175.328 -0.252 0.000 1.054 299 H CA -0.566 55.381 56.048 -0.167 0.000 1.412 299 H CB 0.876 30.539 29.762 -0.165 0.000 1.385 299 H HN 0.485 nan 8.280 nan 0.000 0.600 300 P HA -0.054 nan 4.420 nan 0.000 0.279 300 P C 0.159 177.336 177.300 -0.204 0.000 1.239 300 P CA -0.306 62.627 63.100 -0.278 0.000 0.789 300 P CB 0.555 32.138 31.700 -0.195 0.000 0.933 301 W N 1.466 122.765 121.300 -0.001 0.000 2.341 301 W HA -0.177 4.484 4.660 0.001 0.000 0.283 301 W C 2.106 178.686 176.519 0.103 0.000 1.215 301 W CA 1.379 58.766 57.345 0.070 0.000 1.211 301 W CB -1.129 28.409 29.460 0.129 0.000 1.131 301 W HN 0.311 nan 8.180 nan 0.000 0.552 302 T N -0.337 114.367 114.554 0.250 0.000 2.777 302 T HA -0.219 4.131 4.350 0.000 0.000 0.266 302 T C 1.519 176.290 174.700 0.119 0.000 1.040 302 T CA 1.316 63.526 62.100 0.183 0.000 1.141 302 T CB -0.247 68.679 68.868 0.097 0.000 0.868 302 T HN 0.071 nan 8.240 nan 0.000 0.444 303 K N 1.023 121.424 120.400 0.001 0.000 2.458 303 K HA 0.180 4.500 4.320 0.000 0.000 0.194 303 K C 1.533 178.122 176.600 -0.018 0.000 1.024 303 K CA 0.006 56.275 56.287 -0.029 0.000 1.108 303 K CB 0.028 32.456 32.500 -0.120 0.000 0.846 303 K HN 0.114 nan 8.250 nan 0.000 0.518 304 V N 0.656 120.536 119.914 -0.056 0.000 2.346 304 V HA -0.019 4.101 4.120 0.000 0.000 0.244 304 V C 0.837 176.694 176.094 -0.394 0.000 1.037 304 V CA 1.168 63.304 62.300 -0.273 0.000 1.029 304 V CB -0.305 31.217 31.823 -0.501 0.000 0.663 304 V HN 0.086 nan 8.190 nan 0.000 0.454 305 F N -0.939 119.050 119.950 0.065 0.000 2.461 305 F HA 0.540 5.067 4.527 0.001 0.000 0.332 305 F C 0.949 176.763 175.800 0.024 0.000 1.073 305 F CA -1.209 56.810 58.000 0.031 0.000 1.017 305 F CB 0.216 39.226 39.000 0.018 0.000 1.301 305 F HN -0.231 nan 8.300 nan 0.000 0.492 306 R N 0.803 121.443 120.500 0.232 0.000 2.861 306 R HA 0.047 4.387 4.340 0.000 0.000 0.268 306 R C -1.606 174.759 176.300 0.109 0.000 1.027 306 R CA -0.900 55.276 56.100 0.127 0.000 1.163 306 R CB -0.192 30.166 30.300 0.097 0.000 1.060 306 R HN 0.301 nan 8.270 nan 0.000 0.483 307 P HA -0.075 nan 4.420 nan 0.000 0.220 307 P C 0.445 177.771 177.300 0.044 0.000 1.148 307 P CA 1.120 64.253 63.100 0.055 0.000 0.803 307 P CB 0.320 32.044 31.700 0.040 0.000 0.782 308 R N -1.208 119.315 120.500 0.040 0.000 2.317 308 R HA 0.177 4.517 4.340 0.000 0.000 0.208 308 R C 0.357 176.664 176.300 0.012 0.000 0.914 308 R CA 0.324 56.438 56.100 0.023 0.000 1.060 308 R CB -1.088 29.225 30.300 0.021 0.000 1.015 308 R HN 0.200 nan 8.270 nan 0.000 0.498 309 T N 3.824 118.387 114.554 0.014 0.000 2.928 309 T HA 0.142 4.492 4.350 0.000 0.000 0.305 309 T C -2.154 172.518 174.700 -0.047 0.000 1.035 309 T CA -0.723 61.356 62.100 -0.034 0.000 1.145 309 T CB 0.762 69.586 68.868 -0.073 0.000 0.963 309 T HN 0.043 nan 8.240 nan 0.000 0.545 310 P HA 0.234 nan 4.420 nan 0.000 0.274 310 P C -1.951 175.313 177.300 -0.061 0.000 1.237 310 P CA -1.633 61.449 63.100 -0.031 0.000 0.793 310 P CB 0.036 31.747 31.700 0.018 0.000 0.977 311 P HA -0.071 nan 4.420 nan 0.000 0.225 311 P C 0.708 177.979 177.300 -0.048 0.000 1.156 311 P CA 1.201 64.279 63.100 -0.036 0.000 0.787 311 P CB 0.169 31.866 31.700 -0.005 0.000 0.802 312 E N 0.339 120.541 120.200 0.004 0.000 2.076 312 E HA -0.001 4.349 4.350 0.000 0.000 0.190 312 E C 2.196 178.668 176.600 -0.213 0.000 0.979 312 E CA 1.092 57.529 56.400 0.062 0.000 0.807 312 E CB -1.307 28.541 29.700 0.246 0.000 0.761 312 E HN 0.088 nan 8.360 nan 0.000 0.454 313 A N 1.334 123.948 122.820 -0.343 0.000 1.873 313 A HA -0.228 4.093 4.320 0.000 0.000 0.218 313 A C 2.303 179.452 177.584 -0.726 0.000 1.193 313 A CA 1.649 53.168 52.037 -0.864 0.000 0.629 313 A CB -0.903 17.705 19.000 -0.654 0.000 0.826 313 A HN 0.218 nan 8.150 nan 0.000 0.447 314 I N -0.423 119.811 120.570 -0.561 0.000 2.226 314 I HA -0.275 3.895 4.170 0.000 0.000 0.245 314 I C 2.958 178.790 176.117 -0.474 0.000 1.100 314 I CA 0.994 61.977 61.300 -0.527 0.000 1.374 314 I CB -0.356 37.479 38.000 -0.274 0.000 1.057 314 I HN 0.382 nan 8.210 nan 0.000 0.413 315 A N 0.891 123.524 122.820 -0.312 0.000 1.845 315 A HA -0.197 4.123 4.320 0.000 0.000 0.215 315 A C 2.390 179.819 177.584 -0.258 0.000 1.195 315 A CA 1.386 53.306 52.037 -0.196 0.000 0.616 315 A CB -1.006 17.997 19.000 0.005 0.000 0.832 315 A HN 0.408 nan 8.150 nan 0.000 0.443 316 L N -0.506 120.468 121.223 -0.414 0.000 2.043 316 L HA -0.276 4.064 4.340 0.000 0.000 0.212 316 L C 2.722 179.340 176.870 -0.420 0.000 1.075 316 L CA 2.254 56.737 54.840 -0.594 0.000 0.752 316 L CB -0.564 40.891 42.059 -1.007 0.000 0.891 316 L HN 0.617 nan 8.230 nan 0.000 0.432 317 C N -0.215 118.776 119.300 -0.516 0.000 2.413 317 C HA -0.193 4.267 4.460 0.000 0.000 0.276 317 C C 3.396 178.068 174.990 -0.529 0.000 1.236 317 C CA 1.491 60.214 59.018 -0.492 0.000 1.735 317 C CB -0.801 26.596 27.740 -0.571 0.000 2.031 317 C HN 0.822 nan 8.230 nan 0.000 0.474 318 S N 0.312 115.566 115.700 -0.742 0.000 2.399 318 S HA -0.123 4.347 4.470 0.000 0.000 0.231 318 S C 1.746 176.288 174.600 -0.097 0.000 1.022 318 S CA 1.053 58.929 58.200 -0.539 0.000 0.983 318 S CB -0.474 62.394 63.200 -0.554 0.000 0.803 318 S HN 0.631 nan 8.310 nan 0.000 0.480 319 R N 0.154 120.590 120.500 -0.107 0.000 2.313 319 R HA 0.328 4.668 4.340 0.000 0.000 0.199 319 R C 1.046 177.359 176.300 0.022 0.000 0.958 319 R CA 0.118 56.219 56.100 0.001 0.000 1.047 319 R CB -0.704 29.606 30.300 0.017 0.000 0.955 319 R HN 0.392 nan 8.270 nan 0.000 0.481 320 L N -0.411 120.802 121.223 -0.015 0.000 2.349 320 L HA 0.191 4.532 4.340 0.000 0.000 0.200 320 L C 1.080 177.993 176.870 0.070 0.000 1.064 320 L CA 0.972 55.836 54.840 0.039 0.000 0.821 320 L CB -0.450 41.616 42.059 0.011 0.000 1.027 320 L HN -0.027 nan 8.230 nan 0.000 0.476 321 L N 1.626 122.842 121.223 -0.011 0.000 2.423 321 L HA 0.183 4.523 4.340 0.000 0.000 0.249 321 L C -0.239 176.804 176.870 0.289 0.000 1.276 321 L CA -0.031 54.783 54.840 -0.043 0.000 1.199 321 L CB -0.367 41.643 42.059 -0.082 0.000 1.407 321 L HN 0.131 nan 8.230 nan 0.000 0.410 322 E N 0.498 120.940 120.200 0.403 0.000 2.165 322 E HA 0.125 4.475 4.350 0.000 0.000 0.266 322 E C 0.171 177.000 176.600 0.381 0.000 0.889 322 E CA -0.603 56.009 56.400 0.354 0.000 0.756 322 E CB 1.734 31.595 29.700 0.269 0.000 1.131 322 E HN 0.288 nan 8.360 nan 0.000 0.411 323 Y N 1.595 122.080 120.300 0.308 0.000 2.139 323 Y HA -0.212 4.338 4.550 0.000 0.000 0.282 323 Y C 1.385 177.345 175.900 0.101 0.000 1.179 323 Y CA 1.177 59.377 58.100 0.166 0.000 1.161 323 Y CB 0.188 38.717 38.460 0.116 0.000 0.970 323 Y HN 0.236 nan 8.280 nan 0.000 0.511 324 T N 2.621 117.338 114.554 0.271 0.000 2.738 324 T HA 0.031 4.381 4.350 0.000 0.000 0.293 324 T C -1.719 173.073 174.700 0.153 0.000 0.913 324 T CA -1.098 61.102 62.100 0.166 0.000 1.103 324 T CB 0.910 69.858 68.868 0.135 0.000 0.880 324 T HN 0.081 nan 8.240 nan 0.000 0.526 325 P HA -0.119 nan 4.420 nan 0.000 0.217 325 P C 1.624 178.989 177.300 0.108 0.000 1.148 325 P CA 1.050 64.220 63.100 0.117 0.000 0.828 325 P CB -0.031 31.723 31.700 0.090 0.000 0.783 326 T N -4.751 109.856 114.554 0.089 0.000 3.129 326 T HA 0.329 4.679 4.350 0.000 0.000 0.251 326 T C 1.338 176.084 174.700 0.077 0.000 1.117 326 T CA 0.380 62.523 62.100 0.072 0.000 1.034 326 T CB -0.531 68.369 68.868 0.053 0.000 0.968 326 T HN -0.011 nan 8.240 nan 0.000 0.526 327 A N 0.995 123.875 122.820 0.099 0.000 2.423 327 A HA 0.463 4.783 4.320 0.000 0.000 0.246 327 A C 0.780 178.430 177.584 0.110 0.000 1.278 327 A CA -0.711 51.387 52.037 0.101 0.000 0.903 327 A CB 0.005 19.075 19.000 0.116 0.000 0.997 327 A HN 0.466 nan 8.150 nan 0.000 0.510 328 R N -0.347 120.223 120.500 0.117 0.000 2.474 328 R HA 0.522 4.862 4.340 0.000 0.000 0.295 328 R C -0.914 175.435 176.300 0.083 0.000 0.980 328 R CA -0.996 55.176 56.100 0.121 0.000 0.934 328 R CB 1.012 31.414 30.300 0.170 0.000 1.101 328 R HN 0.150 nan 8.270 nan 0.000 0.469 329 L N 1.719 122.976 121.223 0.056 0.000 2.529 329 L HA -0.023 4.317 4.340 0.000 0.000 0.287 329 L C 1.090 177.971 176.870 0.018 0.000 1.241 329 L CA 0.704 55.553 54.840 0.015 0.000 0.857 329 L CB 0.045 42.083 42.059 -0.036 0.000 1.113 329 L HN 0.784 nan 8.230 nan 0.000 0.504 330 T N 0.389 114.946 114.554 0.005 0.000 2.813 330 T HA 0.228 4.578 4.350 0.000 0.000 0.297 330 T C -1.779 172.918 174.700 -0.005 0.000 1.036 330 T CA -1.334 60.782 62.100 0.028 0.000 1.044 330 T CB 0.603 69.485 68.868 0.023 0.000 0.993 330 T HN 0.481 nan 8.240 nan 0.000 0.535 331 P HA -0.035 nan 4.420 nan 0.000 0.216 331 P C 1.608 178.880 177.300 -0.046 0.000 1.150 331 P CA 0.399 63.571 63.100 0.121 0.000 0.837 331 P CB -0.029 31.858 31.700 0.310 0.000 0.786 332 L N -0.259 120.957 121.223 -0.010 0.000 2.109 332 L HA -0.115 4.226 4.340 0.000 0.000 0.207 332 L C 2.161 178.977 176.870 -0.090 0.000 1.086 332 L CA 1.838 56.645 54.840 -0.055 0.000 0.760 332 L CB -0.970 41.065 42.059 -0.040 0.000 0.910 332 L HN -0.094 nan 8.230 nan 0.000 0.437 333 E N -0.911 119.244 120.200 -0.074 0.000 2.150 333 E HA -0.184 4.166 4.350 0.000 0.000 0.193 333 E C 2.166 178.725 176.600 -0.068 0.000 0.985 333 E CA 0.962 57.329 56.400 -0.056 0.000 0.814 333 E CB -0.221 29.459 29.700 -0.033 0.000 0.752 333 E HN 0.592 nan 8.360 nan 0.000 0.466 334 A N 0.376 123.068 122.820 -0.215 0.000 1.969 334 A HA -0.154 4.166 4.320 0.000 0.000 0.218 334 A C 2.264 179.714 177.584 -0.223 0.000 1.169 334 A CA 0.853 52.673 52.037 -0.361 0.000 0.635 334 A CB -0.581 17.697 19.000 -1.203 0.000 0.810 334 A HN 0.358 nan 8.150 nan 0.000 0.445 335 C N -0.988 118.147 119.300 -0.274 0.000 2.432 335 C HA 0.159 4.619 4.460 0.000 0.000 0.280 335 C C 2.941 177.973 174.990 0.070 0.000 1.353 335 C CA 0.663 59.524 59.018 -0.261 0.000 1.766 335 C CB -1.177 26.390 27.740 -0.287 0.000 1.924 335 C HN 0.683 nan 8.230 nan 0.000 0.509 336 A N -1.129 121.741 122.820 0.084 0.000 2.251 336 A HA 0.045 4.365 4.320 0.000 0.000 0.209 336 A C 0.917 178.626 177.584 0.209 0.000 1.187 336 A CA 0.205 52.322 52.037 0.134 0.000 0.823 336 A CB -0.698 18.324 19.000 0.037 0.000 0.846 336 A HN 0.749 nan 8.150 nan 0.000 0.486 337 H N 0.899 120.102 119.070 0.221 0.000 2.836 337 H HA 0.079 4.635 4.556 0.000 0.000 0.368 337 H C 1.743 177.225 175.328 0.257 0.000 1.164 337 H CA 0.913 57.094 56.048 0.221 0.000 1.425 337 H CB 1.133 31.040 29.762 0.242 0.000 1.414 337 H HN 0.355 nan 8.280 nan 0.000 0.614 338 S N 3.952 119.732 115.700 0.133 0.000 2.382 338 S HA -0.212 4.258 4.470 0.000 0.000 0.228 338 S C 2.168 176.925 174.600 0.261 0.000 1.027 338 S CA 1.028 59.328 58.200 0.167 0.000 0.991 338 S CB -0.710 62.501 63.200 0.018 0.000 0.823 338 S HN 0.666 nan 8.310 nan 0.000 0.469 339 F N 2.276 122.364 119.950 0.230 0.000 2.176 339 F HA -0.104 4.423 4.527 0.001 0.000 0.301 339 F C 0.822 176.423 175.800 -0.332 0.000 1.071 339 F CA 1.057 58.936 58.000 -0.202 0.000 1.289 339 F CB -0.523 38.142 39.000 -0.558 0.000 1.028 339 F HN 0.232 nan 8.300 nan 0.000 0.494 340 F N -0.038 119.998 119.950 0.143 0.000 2.798 340 F HA 0.152 4.680 4.527 0.000 0.000 0.291 340 F C 1.520 177.342 175.800 0.038 0.000 1.174 340 F CA -0.404 57.632 58.000 0.059 0.000 1.392 340 F CB -0.649 38.530 39.000 0.299 0.000 0.966 340 F HN -0.138 nan 8.300 nan 0.000 0.509 341 D N 0.441 120.899 120.400 0.096 0.000 2.137 341 D HA -0.161 4.479 4.640 0.000 0.000 0.202 341 D C 2.183 178.500 176.300 0.029 0.000 0.970 341 D CA 0.961 55.006 54.000 0.074 0.000 0.837 341 D CB -0.069 40.751 40.800 0.032 0.000 0.981 341 D HN 0.406 nan 8.370 nan 0.000 0.475 342 E N 0.525 120.697 120.200 -0.046 0.000 2.118 342 E HA -0.145 4.206 4.350 0.000 0.000 0.195 342 E C 1.886 178.471 176.600 -0.024 0.000 0.992 342 E CA 0.577 56.938 56.400 -0.065 0.000 0.804 342 E CB -0.035 29.579 29.700 -0.142 0.000 0.741 342 E HN 0.255 nan 8.360 nan 0.000 0.458 343 L N -0.087 121.133 121.223 -0.006 0.000 2.622 343 L HA -0.025 4.316 4.340 0.000 0.000 0.233 343 L C 1.927 178.906 176.870 0.181 0.000 1.156 343 L CA 0.544 55.391 54.840 0.013 0.000 0.866 343 L CB -0.180 41.805 42.059 -0.122 0.000 0.980 343 L HN 0.021 nan 8.230 nan 0.000 0.448 344 R N -0.742 119.860 120.500 0.169 0.000 2.468 344 R HA 0.092 4.433 4.340 0.000 0.000 0.280 344 R C 0.070 176.452 176.300 0.136 0.000 0.963 344 R CA -0.243 55.965 56.100 0.180 0.000 1.083 344 R CB 0.329 30.706 30.300 0.128 0.000 1.200 344 R HN 0.109 nan 8.270 nan 0.000 0.541 345 D N 1.098 121.541 120.400 0.073 0.000 2.348 345 D HA 0.062 4.702 4.640 0.000 0.000 0.253 345 D C -1.682 174.562 176.300 -0.093 0.000 1.161 345 D CA -2.016 51.977 54.000 -0.011 0.000 0.876 345 D CB 1.829 42.608 40.800 -0.035 0.000 1.160 345 D HN -0.106 nan 8.370 nan 0.000 0.459 346 P HA -0.063 nan 4.420 nan 0.000 0.216 346 P C 0.374 177.506 177.300 -0.280 0.000 1.150 346 P CA 0.862 63.573 63.100 -0.648 0.000 0.837 346 P CB 0.364 31.653 31.700 -0.685 0.000 0.786 347 N N -1.364 117.235 118.700 -0.168 0.000 2.251 347 N HA 0.059 4.800 4.740 0.000 0.000 0.217 347 N C -0.251 175.217 175.510 -0.070 0.000 1.124 347 N CA -0.156 52.833 53.050 -0.103 0.000 0.843 347 N CB -0.179 38.255 38.487 -0.087 0.000 1.024 347 N HN -0.027 nan 8.380 nan 0.000 0.501 348 V N 0.875 120.752 119.914 -0.061 0.000 2.811 348 V HA 0.177 4.298 4.120 0.000 0.000 0.302 348 V C -0.175 175.896 176.094 -0.038 0.000 1.063 348 V CA 0.255 62.526 62.300 -0.049 0.000 1.088 348 V CB 0.708 32.507 31.823 -0.040 0.000 0.982 348 V HN 0.063 nan 8.190 nan 0.000 0.485 349 K N 4.952 125.325 120.400 -0.046 0.000 2.495 349 K HA 0.528 4.848 4.320 0.000 0.000 0.268 349 K C -1.147 175.423 176.600 -0.050 0.000 1.008 349 K CA -0.767 55.499 56.287 -0.035 0.000 0.882 349 K CB 1.985 34.468 32.500 -0.028 0.000 1.443 349 K HN 0.569 nan 8.250 nan 0.000 0.447 350 L N 2.076 123.281 121.223 -0.031 0.000 2.436 350 L HA 0.149 4.489 4.340 0.000 0.000 0.265 350 L C -1.274 175.577 176.870 -0.032 0.000 1.168 350 L CA -1.628 53.192 54.840 -0.033 0.000 0.815 350 L CB 0.140 42.215 42.059 0.026 0.000 1.109 350 L HN 0.316 nan 8.230 nan 0.000 0.462 351 P HA -0.189 nan 4.420 nan 0.000 0.217 351 P C 0.546 177.856 177.300 0.017 0.000 1.148 351 P CA 1.299 64.384 63.100 -0.025 0.000 0.834 351 P CB -0.078 31.611 31.700 -0.018 0.000 0.783 352 N N -1.637 117.088 118.700 0.042 0.000 2.322 352 N HA 0.123 4.864 4.740 0.000 0.000 0.216 352 N C 1.188 176.711 175.510 0.022 0.000 1.144 352 N CA 0.451 53.524 53.050 0.039 0.000 0.830 352 N CB -0.894 37.628 38.487 0.057 0.000 1.034 352 N HN 0.183 nan 8.380 nan 0.000 0.484 353 G N -0.131 108.675 108.800 0.010 0.000 2.267 353 G HA2 -0.356 3.604 3.960 0.000 0.000 0.257 353 G HA3 -0.356 3.604 3.960 0.000 0.000 0.257 353 G C 0.298 175.201 174.900 0.005 0.000 0.998 353 G CA 0.206 45.308 45.100 0.003 0.000 0.620 353 G HN 0.501 nan 8.290 nan 0.000 0.529 354 R N 1.081 121.589 120.500 0.014 0.000 2.774 354 R HA 0.329 4.669 4.340 0.000 0.000 0.269 354 R C -0.048 176.259 176.300 0.011 0.000 1.068 354 R CA -0.229 55.880 56.100 0.015 0.000 1.180 354 R CB 0.275 30.589 30.300 0.024 0.000 1.077 354 R HN 0.291 nan 8.270 nan 0.000 0.513 355 D N 0.989 121.396 120.400 0.012 0.000 2.357 355 D HA 0.022 4.662 4.640 0.000 0.000 0.242 355 D C 0.160 176.466 176.300 0.011 0.000 1.153 355 D CA 0.299 54.307 54.000 0.013 0.000 0.918 355 D CB 0.933 41.744 40.800 0.018 0.000 1.181 355 D HN 0.479 nan 8.370 nan 0.000 0.435 356 T N -0.990 113.569 114.554 0.009 0.000 2.899 356 T HA 0.384 4.734 4.350 0.000 0.000 0.295 356 T C -1.925 172.761 174.700 -0.023 0.000 1.033 356 T CA -1.264 60.831 62.100 -0.009 0.000 1.084 356 T CB 0.903 69.757 68.868 -0.023 0.000 0.979 356 T HN 0.169 nan 8.240 nan 0.000 0.532 357 P HA 0.358 nan 4.420 nan 0.000 0.277 357 P C -0.377 176.847 177.300 -0.127 0.000 1.276 357 P CA -0.688 62.375 63.100 -0.062 0.000 0.788 357 P CB 0.065 31.737 31.700 -0.047 0.000 1.114 358 A N 0.548 123.286 122.820 -0.137 0.000 2.548 358 A HA 0.179 4.499 4.320 0.000 0.000 0.247 358 A C 0.931 178.311 177.584 -0.340 0.000 1.067 358 A CA 0.225 52.143 52.037 -0.200 0.000 0.757 358 A CB -0.901 18.001 19.000 -0.163 0.000 0.996 358 A HN 0.572 nan 8.150 nan 0.000 0.504 359 L N 0.983 121.833 121.223 -0.621 0.000 2.902 359 L HA 0.237 4.578 4.340 0.000 0.000 0.254 359 L C -0.192 176.134 176.870 -0.906 0.000 1.115 359 L CA 0.302 54.599 54.840 -0.905 0.000 0.947 359 L CB 0.315 41.475 42.059 -1.499 0.000 1.369 359 L HN 0.766 nan 8.230 nan 0.000 0.538 360 F N 0.168 120.055 119.950 -0.105 0.000 2.818 360 F HA 0.292 4.820 4.527 0.000 0.000 0.369 360 F C 0.537 176.322 175.800 -0.024 0.000 1.327 360 F CA -0.840 57.154 58.000 -0.010 0.000 1.211 360 F CB -0.075 38.987 39.000 0.104 0.000 1.036 360 F HN 0.028 nan 8.300 nan 0.000 0.510 361 N N 0.407 119.043 118.700 -0.106 0.000 2.761 361 N HA 0.141 4.881 4.740 0.000 0.000 0.317 361 N C -0.784 174.713 175.510 -0.021 0.000 1.546 361 N CA -0.468 52.576 53.050 -0.011 0.000 1.015 361 N CB -0.588 37.876 38.487 -0.038 0.000 1.343 361 N HN 0.082 nan 8.380 nan 0.000 0.504 362 F N 1.616 121.643 119.950 0.129 0.000 2.571 362 F HA 0.077 4.605 4.527 0.000 0.000 0.384 362 F C 1.860 177.733 175.800 0.120 0.000 1.058 362 F CA -0.227 57.855 58.000 0.135 0.000 1.200 362 F CB 0.274 39.348 39.000 0.124 0.000 1.077 362 F HN 0.053 nan 8.300 nan 0.000 0.558 363 T N -0.738 113.993 114.554 0.295 0.000 2.698 363 T HA 0.081 4.432 4.350 0.000 0.000 0.295 363 T C 1.250 176.070 174.700 0.200 0.000 1.007 363 T CA -0.493 61.741 62.100 0.224 0.000 0.980 363 T CB 0.803 69.809 68.868 0.231 0.000 1.036 363 T HN 0.584 nan 8.240 nan 0.000 0.526 364 T N 0.071 114.703 114.554 0.130 0.000 2.809 364 T HA -0.080 4.270 4.350 0.000 0.000 0.260 364 T C 2.071 176.796 174.700 0.041 0.000 1.039 364 T CA 1.281 63.426 62.100 0.076 0.000 1.141 364 T CB -0.497 68.399 68.868 0.046 0.000 0.869 364 T HN 0.737 nan 8.240 nan 0.000 0.437 365 Q N 1.492 121.308 119.800 0.027 0.000 2.217 365 Q HA -0.194 4.146 4.340 0.000 0.000 0.209 365 Q C 1.934 177.896 176.000 -0.063 0.000 0.988 365 Q CA 1.921 57.675 55.803 -0.081 0.000 0.878 365 Q CB -0.261 28.422 28.738 -0.092 0.000 0.909 365 Q HN 0.602 nan 8.270 nan 0.000 0.424 366 E N -1.021 119.246 120.200 0.111 0.000 2.107 366 E HA -0.084 4.266 4.350 0.000 0.000 0.191 366 E C 1.427 178.093 176.600 0.109 0.000 0.982 366 E CA 1.021 57.538 56.400 0.195 0.000 0.809 366 E CB 0.043 29.975 29.700 0.386 0.000 0.756 366 E HN 0.428 nan 8.360 nan 0.000 0.459 367 L N 0.347 121.610 121.223 0.066 0.000 2.567 367 L HA 0.011 4.351 4.340 0.000 0.000 0.225 367 L C 2.259 179.111 176.870 -0.030 0.000 1.119 367 L CA 0.297 55.131 54.840 -0.010 0.000 0.871 367 L CB 0.029 42.076 42.059 -0.021 0.000 1.036 367 L HN 0.126 nan 8.230 nan 0.000 0.459 368 S N -0.265 115.412 115.700 -0.038 0.000 2.392 368 S HA -0.288 4.183 4.470 0.000 0.000 0.232 368 S C 2.204 176.775 174.600 -0.048 0.000 1.041 368 S CA 1.703 59.870 58.200 -0.055 0.000 1.026 368 S CB -0.752 62.390 63.200 -0.096 0.000 0.845 368 S HN 0.576 nan 8.310 nan 0.000 0.465 369 S N 1.517 117.192 115.700 -0.042 0.000 2.402 369 S HA -0.026 4.444 4.470 0.000 0.000 0.229 369 S C 0.812 175.395 174.600 -0.029 0.000 1.021 369 S CA 0.846 59.028 58.200 -0.030 0.000 0.974 369 S CB -0.631 62.561 63.200 -0.014 0.000 0.800 369 S HN 0.764 nan 8.310 nan 0.000 0.484 370 N N 0.444 119.121 118.700 -0.037 0.000 2.946 370 N HA 0.226 4.967 4.740 0.000 0.000 0.213 370 N C -2.855 172.624 175.510 -0.052 0.000 1.440 370 N CA -0.974 52.052 53.050 -0.040 0.000 0.745 370 N CB 1.150 39.614 38.487 -0.037 0.000 1.471 370 N HN -0.003 nan 8.380 nan 0.000 0.569 371 P HA -0.077 nan 4.420 nan 0.000 0.216 371 P C -1.698 175.571 177.300 -0.052 0.000 1.153 371 P CA 1.224 64.296 63.100 -0.047 0.000 0.858 371 P CB -0.558 31.125 31.700 -0.029 0.000 0.789 372 P HA -0.040 nan 4.420 nan 0.000 0.240 372 P C 0.691 177.961 177.300 -0.050 0.000 1.186 372 P CA 0.925 64.001 63.100 -0.039 0.000 0.755 372 P CB -0.657 31.025 31.700 -0.029 0.000 0.870 373 L N -1.996 119.183 121.223 -0.075 0.000 2.592 373 L HA 0.191 4.531 4.340 0.000 0.000 0.227 373 L C 2.120 178.918 176.870 -0.120 0.000 1.127 373 L CA 0.093 54.878 54.840 -0.091 0.000 0.884 373 L CB -0.440 41.554 42.059 -0.109 0.000 1.065 373 L HN -0.045 nan 8.230 nan 0.000 0.457 374 A N -0.044 122.709 122.820 -0.112 0.000 2.015 374 A HA -0.160 4.161 4.320 0.000 0.000 0.219 374 A C 2.289 179.847 177.584 -0.044 0.000 1.163 374 A CA 1.988 53.970 52.037 -0.090 0.000 0.646 374 A CB -0.630 18.340 19.000 -0.050 0.000 0.806 374 A HN 0.367 nan 8.150 nan 0.000 0.448 375 T N 0.549 115.080 114.554 -0.039 0.000 2.649 375 T HA -0.219 4.131 4.350 0.000 0.000 0.268 375 T C 1.733 176.421 174.700 -0.021 0.000 1.036 375 T CA 1.967 64.052 62.100 -0.026 0.000 1.157 375 T CB -0.403 68.451 68.868 -0.024 0.000 0.861 375 T HN 0.517 nan 8.240 nan 0.000 0.445 376 I N -0.275 120.285 120.570 -0.017 0.000 2.512 376 I HA 0.056 4.226 4.170 0.000 0.000 0.247 376 I C 2.315 178.456 176.117 0.040 0.000 1.094 376 I CA 0.439 61.744 61.300 0.009 0.000 1.427 376 I CB -0.345 37.667 38.000 0.020 0.000 1.149 376 I HN 0.126 nan 8.210 nan 0.000 0.438 377 L N 1.215 122.456 121.223 0.030 0.000 1.956 377 L HA -0.172 4.168 4.340 0.000 0.000 0.216 377 L C 1.072 178.096 176.870 0.256 0.000 1.073 377 L CA 1.511 56.429 54.840 0.130 0.000 0.762 377 L CB -0.314 41.627 42.059 -0.197 0.000 0.889 377 L HN 0.156 nan 8.230 nan 0.000 0.433 378 I N 1.694 122.346 120.570 0.137 0.000 2.308 378 I HA 0.136 4.306 4.170 0.000 0.000 0.293 378 I C -2.018 174.024 176.117 -0.124 0.000 1.078 378 I CA -1.769 59.574 61.300 0.071 0.000 1.292 378 I CB 0.582 38.656 38.000 0.122 0.000 1.423 378 I HN -0.023 nan 8.210 nan 0.000 0.493 379 P HA 0.283 nan 4.420 nan 0.000 0.278 379 P C -2.314 174.801 177.300 -0.308 0.000 1.258 379 P CA -1.736 61.178 63.100 -0.311 0.000 0.811 379 P CB 0.508 31.965 31.700 -0.405 0.000 1.063 380 P HA -0.237 nan 4.420 nan 0.000 0.215 380 P C 1.625 178.863 177.300 -0.103 0.000 1.163 380 P CA 1.950 64.998 63.100 -0.087 0.000 0.894 380 P CB -0.678 31.015 31.700 -0.013 0.000 0.791 381 H N -1.336 117.672 119.070 -0.103 0.000 2.491 381 H HA 0.162 4.718 4.556 0.000 0.000 0.290 381 H C 1.595 176.872 175.328 -0.086 0.000 1.050 381 H CA 1.377 57.375 56.048 -0.083 0.000 1.309 381 H CB -0.753 28.962 29.762 -0.079 0.000 1.392 381 H HN 0.045 nan 8.280 nan 0.000 0.554 382 A N 2.041 124.444 122.820 -0.695 0.000 1.898 382 A HA -0.035 4.285 4.320 0.000 0.000 0.214 382 A C 2.648 180.133 177.584 -0.164 0.000 1.183 382 A CA 0.615 52.410 52.037 -0.404 0.000 0.622 382 A CB -0.381 18.258 19.000 -0.602 0.000 0.824 382 A HN 0.320 nan 8.150 nan 0.000 0.444 383 R N -0.422 119.978 120.500 -0.166 0.000 2.103 383 R HA -0.047 4.294 4.340 0.000 0.000 0.242 383 R C 0.278 176.556 176.300 -0.036 0.000 1.142 383 R CA 0.708 56.767 56.100 -0.068 0.000 0.960 383 R CB -0.703 29.559 30.300 -0.063 0.000 0.858 383 R HN 0.471 nan 8.270 nan 0.000 0.439 384 I N 1.926 122.474 120.570 -0.037 0.000 2.948 384 I HA -0.241 3.929 4.170 0.000 0.000 0.303 384 I C 1.762 177.883 176.117 0.007 0.000 1.224 384 I CA 0.969 62.267 61.300 -0.003 0.000 1.442 384 I CB 0.544 38.555 38.000 0.019 0.000 1.328 384 I HN 0.403 nan 8.210 nan 0.000 0.578 385 Q N 5.407 125.214 119.800 0.011 0.000 2.360 385 Q HA 0.436 4.776 4.340 0.000 0.000 0.261 385 Q C 0.498 176.507 176.000 0.015 0.000 0.802 385 Q CA 0.209 56.021 55.803 0.015 0.000 0.983 385 Q CB 0.739 29.485 28.738 0.013 0.000 1.211 385 Q HN 0.790 nan 8.270 nan 0.000 0.523 386 A N 0.000 122.828 122.820 0.013 0.000 2.254 386 A HA 0.000 4.320 4.320 0.000 0.000 0.244 386 A CA 0.000 52.044 52.037 0.012 0.000 0.836 386 A CB 0.000 19.008 19.000 0.013 0.000 0.831 386 A HN 0.000 nan 8.150 nan 0.000 0.486