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 4eca_1_D DATA FIRST_RESID 1 DATA SEQUENCE LPNITILATG GXIAGGGDSA TKSNYTVGKV GVENLVNAVP QLKDIANVKG DATA SEQUENCE EQVVNIGSQD MNDNVWLTLA KKINTDcDKT DGFVITHGVD TMEETAYFLD DATA SEQUENCE LTVKcDKPVV MVGAMRPSTS MSADGPFNLY NAVVTAADKA SANRGVLVVM DATA SEQUENCE NDTVLDGRDV TKTNTTDVAT FKSVNYGPLG YIHNGKIDYQ RTPARKHTSD DATA SEQUENCE TPFDVSKLNE LPKVGIVYNY ANASDLPAKA LVDAGYDGIV SAGVGNGNLY DATA SEQUENCE KSVFDTLATA AKTGTAVVRS SRVPTGATTQ DAEVDDAKYG FVASGTLNPQ DATA SEQUENCE KARVLLQLAL TQTKDPQQIQ QIFNQY 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.851 176.870 -0.032 0.000 1.165 1 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 1 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 2 P HA 0.099 nan 4.420 nan 0.000 0.266 2 P C -1.123 176.138 177.300 -0.064 0.000 1.195 2 P CA -0.153 62.915 63.100 -0.053 0.000 0.768 2 P CB 0.351 32.016 31.700 -0.059 0.000 0.838 3 N N 2.890 121.543 118.700 -0.078 0.000 2.414 3 N HA 0.265 5.004 4.740 -0.001 0.000 0.256 3 N C -0.581 174.849 175.510 -0.134 0.000 1.029 3 N CA -0.029 52.965 53.050 -0.092 0.000 0.948 3 N CB 0.210 38.642 38.487 -0.092 0.000 1.102 3 N HN 0.212 nan 8.380 nan 0.000 0.496 4 I N 1.583 122.078 120.570 -0.126 0.000 2.433 4 I HA 0.290 4.460 4.170 -0.001 0.000 0.292 4 I C 0.346 176.372 176.117 -0.152 0.000 1.001 4 I CA -0.467 60.740 61.300 -0.155 0.000 1.119 4 I CB 1.567 39.506 38.000 -0.102 0.000 1.289 4 I HN 0.216 nan 8.210 nan 0.000 0.438 5 T N 6.945 121.362 114.554 -0.227 0.000 2.795 5 T HA 0.580 4.930 4.350 -0.001 0.000 0.282 5 T C 0.282 175.000 174.700 0.030 0.000 0.980 5 T CA -0.264 61.766 62.100 -0.116 0.000 1.012 5 T CB 1.132 69.899 68.868 -0.168 0.000 0.936 5 T HN 0.259 nan 8.240 nan 0.000 0.457 6 I N 4.394 124.993 120.570 0.050 0.000 2.337 6 I HA 0.287 4.456 4.170 -0.001 0.000 0.285 6 I C -0.395 175.779 176.117 0.094 0.000 1.041 6 I CA -0.506 60.837 61.300 0.073 0.000 1.199 6 I CB 0.650 38.674 38.000 0.040 0.000 1.370 6 I HN 0.363 nan 8.210 nan 0.000 0.470 7 L N 6.609 127.910 121.223 0.130 0.000 2.255 7 L HA 0.567 4.907 4.340 -0.001 0.000 0.289 7 L C 0.473 177.394 176.870 0.085 0.000 1.046 7 L CA -0.397 54.510 54.840 0.111 0.000 0.816 7 L CB 1.037 43.169 42.059 0.122 0.000 1.197 7 L HN 0.583 nan 8.230 nan 0.000 0.427 8 A N 1.788 124.647 122.820 0.065 0.000 2.290 8 A HA 0.559 4.878 4.320 -0.001 0.000 0.310 8 A C 0.841 178.450 177.584 0.042 0.000 1.202 8 A CA -0.304 51.764 52.037 0.052 0.000 0.837 8 A CB 0.677 19.700 19.000 0.039 0.000 1.139 8 A HN 0.802 nan 8.150 nan 0.000 0.509 9 T N -0.763 113.811 114.554 0.033 0.000 3.010 9 T HA 0.524 4.874 4.350 -0.001 0.000 0.257 9 T C 1.086 175.761 174.700 -0.041 0.000 1.020 9 T CA 0.995 63.093 62.100 -0.002 0.000 0.938 9 T CB -0.021 68.841 68.868 -0.011 0.000 1.049 9 T HN 2.365 nan 8.240 nan 0.000 0.522 10 G N 0.850 109.636 108.800 -0.023 0.000 2.541 10 G HA2 0.378 4.338 3.960 -0.001 0.000 0.208 10 G HA3 0.378 4.338 3.960 -0.001 0.000 0.208 10 G C 0.391 175.280 174.900 -0.019 0.000 1.191 10 G CA 0.040 45.127 45.100 -0.022 0.000 1.217 10 G HN 1.783 nan 8.290 nan 0.000 0.566 14 A N 1.530 124.342 122.820 -0.013 0.000 3.041 14 A HA 0.818 5.138 4.320 -0.001 0.000 0.307 14 A C 0.282 177.863 177.584 -0.004 0.000 1.116 14 A CA 0.254 52.289 52.037 -0.004 0.000 1.001 14 A CB -0.523 18.481 19.000 0.006 0.000 1.112 14 A HN 0.382 nan 8.150 nan 0.000 0.556 15 G N -1.201 107.582 108.800 -0.029 0.000 2.816 15 G HA2 0.725 4.685 3.960 -0.001 0.000 0.288 15 G HA3 0.725 4.685 3.960 -0.001 0.000 0.288 15 G C -0.296 174.587 174.900 -0.028 0.000 1.334 15 G CA -0.475 44.617 45.100 -0.012 0.000 0.978 15 G HN 1.033 nan 8.290 nan 0.000 0.493 16 G N -1.920 106.892 108.800 0.021 0.000 2.732 16 G HA2 0.688 4.647 3.960 -0.001 0.000 0.296 16 G HA3 0.688 4.647 3.960 -0.001 0.000 0.296 16 G C -0.674 174.276 174.900 0.083 0.000 1.448 16 G CA 0.242 45.354 45.100 0.021 0.000 0.911 16 G HN 1.166 nan 8.290 nan 0.000 0.528 17 G N -0.696 108.146 108.800 0.070 0.000 2.498 17 G HA2 0.508 4.468 3.960 -0.001 0.000 0.312 17 G HA3 0.508 4.468 3.960 -0.001 0.000 0.312 17 G C -0.084 174.851 174.900 0.059 0.000 1.230 17 G CA -0.451 44.710 45.100 0.102 0.000 0.968 17 G HN 0.441 nan 8.290 nan 0.000 0.481 18 D N -0.668 119.764 120.400 0.053 0.000 2.310 18 D HA 0.115 4.755 4.640 -0.001 0.000 0.212 18 D C 1.072 177.390 176.300 0.029 0.000 0.965 18 D CA 1.326 55.347 54.000 0.034 0.000 0.879 18 D CB 0.404 41.221 40.800 0.029 0.000 0.921 18 D HN 0.287 nan 8.370 nan 0.000 0.510 19 S N -1.585 114.136 115.700 0.035 0.000 2.556 19 S HA 0.622 5.091 4.470 -0.001 0.000 0.271 19 S C 0.272 174.888 174.600 0.028 0.000 1.135 19 S CA -0.441 57.775 58.200 0.027 0.000 0.858 19 S CB 1.586 64.801 63.200 0.026 0.000 1.114 19 S HN -0.031 nan 8.310 nan 0.000 0.468 20 A N 1.589 124.420 122.820 0.019 0.000 2.067 20 A HA 0.141 4.460 4.320 -0.001 0.000 0.217 20 A C 1.582 179.178 177.584 0.019 0.000 1.156 20 A CA 1.617 53.663 52.037 0.015 0.000 0.683 20 A CB -0.722 18.283 19.000 0.008 0.000 0.808 20 A HN 1.151 nan 8.150 nan 0.000 0.455 21 T N -3.681 110.886 114.554 0.021 0.000 3.085 21 T HA 0.358 4.707 4.350 -0.001 0.000 0.264 21 T C 0.326 175.043 174.700 0.029 0.000 1.019 21 T CA -0.289 61.824 62.100 0.022 0.000 0.910 21 T CB 0.130 69.008 68.868 0.016 0.000 1.059 21 T HN 0.196 nan 8.240 nan 0.000 0.542 22 K N 1.651 122.073 120.400 0.037 0.000 2.207 22 K HA 0.435 4.754 4.320 -0.001 0.000 0.255 22 K C 0.831 177.473 176.600 0.070 0.000 0.941 22 K CA -0.274 56.039 56.287 0.044 0.000 0.825 22 K CB 1.707 34.230 32.500 0.039 0.000 1.119 22 K HN 0.168 nan 8.250 nan 0.000 0.430 23 S N 1.165 116.910 115.700 0.075 0.000 2.527 23 S HA -0.031 4.439 4.470 -0.001 0.000 0.222 23 S C 0.361 175.066 174.600 0.174 0.000 0.985 23 S CA 0.038 58.310 58.200 0.121 0.000 0.921 23 S CB -0.282 62.970 63.200 0.087 0.000 0.772 23 S HN 0.532 nan 8.310 nan 0.000 0.529 24 N N 1.929 120.693 118.700 0.107 0.000 2.416 24 N HA 0.469 5.208 4.740 -0.001 0.000 0.246 24 N C -0.490 175.145 175.510 0.209 0.000 1.260 24 N CA 0.202 53.294 53.050 0.070 0.000 0.897 24 N CB 0.138 38.645 38.487 0.033 0.000 1.110 24 N HN 0.652 nan 8.380 nan 0.000 0.439 25 Y N -3.312 116.993 120.300 0.008 0.000 2.851 25 Y HA 0.561 5.110 4.550 -0.001 0.000 0.359 25 Y C -1.677 174.227 175.900 0.007 0.000 1.231 25 Y CA -1.367 56.738 58.100 0.010 0.000 1.106 25 Y CB 0.471 38.940 38.460 0.015 0.000 1.409 25 Y HN 0.519 nan 8.280 nan 0.000 0.454 26 T N 0.244 114.994 114.554 0.327 0.000 2.933 26 T HA 0.645 4.995 4.350 -0.001 0.000 0.305 26 T C -0.593 174.251 174.700 0.239 0.000 1.092 26 T CA -0.464 61.755 62.100 0.197 0.000 1.008 26 T CB 1.190 70.109 68.868 0.085 0.000 1.102 26 T HN 1.487 nan 8.240 nan 0.000 0.469 27 V N -0.700 119.328 119.914 0.190 0.000 3.036 27 V HA 0.827 4.946 4.120 -0.001 0.000 0.308 27 V C 1.240 177.373 176.094 0.065 0.000 1.070 27 V CA 0.041 62.420 62.300 0.132 0.000 1.056 27 V CB 0.124 32.018 31.823 0.119 0.000 1.084 27 V HN 1.933 nan 8.190 nan 0.000 0.471 28 G N 1.828 110.652 108.800 0.040 0.000 2.314 28 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.292 28 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.292 28 G C 0.433 175.346 174.900 0.022 0.000 1.059 28 G CA 0.488 45.601 45.100 0.022 0.000 0.982 28 G HN 0.811 nan 8.290 nan 0.000 0.505 29 K N -1.261 119.153 120.400 0.024 0.000 2.308 29 K HA 0.251 4.571 4.320 -0.001 0.000 0.197 29 K C 1.102 177.710 176.600 0.014 0.000 1.049 29 K CA 0.509 56.809 56.287 0.021 0.000 0.991 29 K CB 0.764 33.280 32.500 0.026 0.000 0.836 29 K HN 0.417 nan 8.250 nan 0.000 0.500 30 V N 0.992 120.913 119.914 0.012 0.000 2.581 30 V HA 0.468 4.588 4.120 -0.001 0.000 0.303 30 V C 0.715 176.816 176.094 0.011 0.000 1.041 30 V CA -1.044 61.262 62.300 0.010 0.000 0.907 30 V CB 1.549 33.377 31.823 0.008 0.000 0.994 30 V HN 0.231 nan 8.190 nan 0.000 0.442 31 G N 1.224 110.031 108.800 0.012 0.000 2.588 31 G HA2 0.373 4.332 3.960 -0.001 0.000 0.281 31 G HA3 0.373 4.332 3.960 -0.001 0.000 0.281 31 G C 0.960 175.870 174.900 0.016 0.000 1.236 31 G CA 0.111 45.218 45.100 0.013 0.000 0.969 31 G HN 0.580 nan 8.290 nan 0.000 0.504 32 V N -0.239 119.686 119.914 0.018 0.000 2.427 32 V HA -0.089 4.030 4.120 -0.001 0.000 0.248 32 V C 2.676 178.782 176.094 0.021 0.000 1.051 32 V CA 2.748 65.061 62.300 0.022 0.000 1.048 32 V CB -0.547 31.292 31.823 0.026 0.000 0.666 32 V HN 0.791 nan 8.190 nan 0.000 0.456 33 E N 0.985 121.195 120.200 0.018 0.000 2.051 33 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 33 E C 1.886 178.496 176.600 0.017 0.000 0.991 33 E CA 1.913 58.323 56.400 0.016 0.000 0.799 33 E CB -0.513 29.195 29.700 0.014 0.000 0.748 33 E HN 0.737 nan 8.360 nan 0.000 0.449 34 N N 0.918 119.627 118.700 0.015 0.000 2.069 34 N HA -0.159 4.581 4.740 -0.001 0.000 0.191 34 N C 1.673 177.193 175.510 0.017 0.000 1.031 34 N CA 0.797 53.856 53.050 0.014 0.000 0.852 34 N CB -0.390 38.104 38.487 0.012 0.000 1.018 34 N HN 0.041 nan 8.380 nan 0.000 0.423 35 L N 0.803 122.037 121.223 0.018 0.000 1.956 35 L HA -0.187 4.153 4.340 -0.001 0.000 0.216 35 L C 1.884 178.771 176.870 0.028 0.000 1.073 35 L CA 1.734 56.587 54.840 0.022 0.000 0.762 35 L CB -0.601 41.472 42.059 0.022 0.000 0.889 35 L HN 0.068 nan 8.230 nan 0.000 0.433 36 V N 0.460 120.391 119.914 0.028 0.000 2.332 36 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 36 V C 2.125 178.240 176.094 0.034 0.000 1.055 36 V CA 2.024 64.343 62.300 0.033 0.000 1.038 36 V CB -0.910 30.929 31.823 0.026 0.000 0.651 36 V HN 0.522 nan 8.190 nan 0.000 0.450 37 N N 0.426 119.142 118.700 0.026 0.000 2.453 37 N HA -0.023 4.716 4.740 -0.001 0.000 0.183 37 N C 1.558 177.083 175.510 0.024 0.000 1.041 37 N CA 1.213 54.277 53.050 0.024 0.000 0.900 37 N CB -0.330 38.167 38.487 0.017 0.000 0.961 37 N HN 0.532 nan 8.380 nan 0.000 0.443 38 A N -0.264 122.571 122.820 0.026 0.000 2.208 38 A HA 0.142 4.462 4.320 -0.001 0.000 0.209 38 A C 0.509 178.111 177.584 0.031 0.000 1.161 38 A CA 0.276 52.328 52.037 0.023 0.000 0.782 38 A CB 0.335 19.348 19.000 0.021 0.000 0.816 38 A HN 0.024 nan 8.150 nan 0.000 0.477 39 V N 0.970 120.912 119.914 0.047 0.000 2.320 39 V HA 0.189 4.309 4.120 -0.001 0.000 0.257 39 V C -1.853 174.284 176.094 0.071 0.000 0.996 39 V CA -0.845 61.496 62.300 0.067 0.000 0.928 39 V CB 0.995 32.888 31.823 0.117 0.000 1.169 39 V HN 0.269 nan 8.190 nan 0.000 0.475 40 P HA -0.150 nan 4.420 nan 0.000 0.228 40 P C 0.971 178.307 177.300 0.060 0.000 1.151 40 P CA 0.977 64.102 63.100 0.042 0.000 0.770 40 P CB 0.524 32.237 31.700 0.022 0.000 0.786 41 Q N -1.000 118.844 119.800 0.074 0.000 2.436 41 Q HA -0.021 4.319 4.340 -0.001 0.000 0.209 41 Q C 1.925 178.071 176.000 0.243 0.000 0.965 41 Q CA 0.510 56.382 55.803 0.115 0.000 0.910 41 Q CB -0.633 28.112 28.738 0.012 0.000 0.980 41 Q HN 0.157 nan 8.270 nan 0.000 0.491 42 L N 1.269 122.617 121.223 0.209 0.000 2.017 42 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 42 L C 1.869 178.789 176.870 0.082 0.000 1.073 42 L CA 1.889 56.823 54.840 0.156 0.000 0.745 42 L CB -0.645 41.474 42.059 0.100 0.000 0.894 42 L HN 0.271 nan 8.230 nan 0.000 0.432 43 K N -1.519 118.920 120.400 0.065 0.000 2.585 43 K HA -0.119 4.201 4.320 -0.001 0.000 0.194 43 K C 0.651 177.275 176.600 0.039 0.000 1.037 43 K CA 1.188 57.498 56.287 0.037 0.000 0.964 43 K CB -0.238 32.279 32.500 0.028 0.000 0.787 43 K HN 0.242 nan 8.250 nan 0.000 0.488 44 D N 1.079 121.519 120.400 0.067 0.000 2.354 44 D HA 0.066 4.705 4.640 -0.001 0.000 0.209 44 D C 1.683 178.015 176.300 0.053 0.000 1.015 44 D CA 0.550 54.588 54.000 0.064 0.000 0.867 44 D CB 0.307 41.159 40.800 0.088 0.000 0.933 44 D HN 0.557 nan 8.370 nan 0.000 0.520 45 I N -3.855 116.738 120.570 0.038 0.000 4.471 45 I HA 0.511 4.681 4.170 -0.001 0.000 0.326 45 I C 0.580 176.673 176.117 -0.039 0.000 1.300 45 I CA -0.335 60.957 61.300 -0.012 0.000 1.237 45 I CB 0.705 38.654 38.000 -0.084 0.000 1.195 45 I HN -0.193 nan 8.210 nan 0.000 0.427 46 A N 1.067 123.869 122.820 -0.030 0.000 2.593 46 A HA 0.683 5.003 4.320 -0.001 0.000 0.290 46 A C -1.477 176.092 177.584 -0.025 0.000 1.126 46 A CA -0.651 51.362 52.037 -0.041 0.000 0.695 46 A CB 1.128 20.090 19.000 -0.062 0.000 1.290 46 A HN 0.166 nan 8.150 nan 0.000 0.414 47 N N 0.758 119.438 118.700 -0.034 0.000 2.707 47 N HA 0.402 5.141 4.740 -0.001 0.000 0.235 47 N C -0.947 174.541 175.510 -0.037 0.000 1.028 47 N CA -0.037 52.996 53.050 -0.028 0.000 0.906 47 N CB 1.412 39.880 38.487 -0.031 0.000 1.131 47 N HN 0.360 nan 8.380 nan 0.000 0.509 48 V N 1.684 121.583 119.914 -0.025 0.000 2.607 48 V HA 0.286 4.406 4.120 -0.001 0.000 0.289 48 V C 0.543 176.625 176.094 -0.019 0.000 1.053 48 V CA -0.305 61.979 62.300 -0.026 0.000 0.996 48 V CB 1.442 33.259 31.823 -0.010 0.000 0.995 48 V HN 0.387 nan 8.190 nan 0.000 0.476 49 K N 2.697 123.083 120.400 -0.023 0.000 2.443 49 K HA 0.673 4.992 4.320 -0.001 0.000 0.252 49 K C -0.321 176.281 176.600 0.004 0.000 0.933 49 K CA -0.442 55.838 56.287 -0.011 0.000 0.792 49 K CB 1.970 34.457 32.500 -0.022 0.000 1.185 49 K HN 0.868 nan 8.250 nan 0.000 0.425 50 G N 2.726 111.535 108.800 0.015 0.000 2.420 50 G HA2 0.513 4.473 3.960 -0.001 0.000 0.331 50 G HA3 0.513 4.473 3.960 -0.001 0.000 0.331 50 G C -1.303 173.618 174.900 0.034 0.000 1.168 50 G CA -0.442 44.674 45.100 0.027 0.000 0.936 50 G HN 0.625 nan 8.290 nan 0.000 0.479 51 E N 0.154 120.381 120.200 0.046 0.000 2.291 51 E HA 0.187 4.536 4.350 -0.001 0.000 0.276 51 E C -1.245 175.382 176.600 0.045 0.000 0.896 51 E CA -0.777 55.651 56.400 0.046 0.000 0.774 51 E CB 2.583 32.318 29.700 0.060 0.000 1.227 51 E HN 0.385 nan 8.360 nan 0.000 0.413 52 Q N 2.163 121.984 119.800 0.035 0.000 2.294 52 Q HA 0.177 4.517 4.340 -0.001 0.000 0.257 52 Q C -0.081 175.937 176.000 0.031 0.000 0.955 52 Q CA 0.108 55.929 55.803 0.030 0.000 0.936 52 Q CB 1.343 30.094 28.738 0.021 0.000 1.188 52 Q HN 0.496 nan 8.270 nan 0.000 0.420 53 V N 3.965 123.900 119.914 0.034 0.000 2.492 53 V HA 0.115 4.235 4.120 -0.001 0.000 0.241 53 V C 0.491 176.597 176.094 0.020 0.000 1.041 53 V CA 1.157 63.476 62.300 0.033 0.000 1.057 53 V CB 0.211 32.060 31.823 0.045 0.000 0.711 53 V HN 0.710 nan 8.190 nan 0.000 0.468 54 V N -2.288 117.634 119.914 0.013 0.000 3.203 54 V HA 0.667 4.787 4.120 -0.001 0.000 0.305 54 V C -1.297 174.794 176.094 -0.006 0.000 1.361 54 V CA -0.982 61.317 62.300 -0.001 0.000 1.066 54 V CB 2.076 33.891 31.823 -0.013 0.000 1.085 54 V HN 0.249 nan 8.190 nan 0.000 0.456 55 N N 0.542 119.234 118.700 -0.014 0.000 2.710 55 N HA 0.611 5.350 4.740 -0.001 0.000 0.244 55 N C -0.911 174.587 175.510 -0.020 0.000 1.321 55 N CA -0.351 52.691 53.050 -0.013 0.000 0.758 55 N CB 0.645 39.130 38.487 -0.003 0.000 1.284 55 N HN 1.028 nan 8.380 nan 0.000 0.530 56 I N -1.972 118.575 120.570 -0.037 0.000 3.294 56 I HA 0.895 5.065 4.170 -0.001 0.000 0.311 56 I C 0.356 176.447 176.117 -0.044 0.000 1.111 56 I CA -1.528 59.748 61.300 -0.039 0.000 0.976 56 I CB 1.702 39.670 38.000 -0.055 0.000 1.260 56 I HN 0.198 nan 8.210 nan 0.000 0.474 57 G N 0.407 109.190 108.800 -0.028 0.000 2.367 57 G HA2 0.390 4.350 3.960 -0.001 0.000 0.314 57 G HA3 0.390 4.350 3.960 -0.001 0.000 0.314 57 G C 0.588 175.466 174.900 -0.038 0.000 1.130 57 G CA -0.214 44.881 45.100 -0.008 0.000 0.864 57 G HN 0.811 nan 8.290 nan 0.000 0.486 58 S N 1.148 116.822 115.700 -0.044 0.000 2.537 58 S HA -0.193 4.277 4.470 -0.001 0.000 0.240 58 S C 2.014 176.643 174.600 0.049 0.000 0.981 58 S CA 1.155 59.341 58.200 -0.023 0.000 0.948 58 S CB -0.148 63.095 63.200 0.072 0.000 0.759 58 S HN 0.802 nan 8.310 nan 0.000 0.531 59 Q N 1.849 121.670 119.800 0.035 0.000 2.167 59 Q HA -0.134 4.206 4.340 -0.001 0.000 0.202 59 Q C 0.271 176.266 176.000 -0.008 0.000 0.970 59 Q CA 1.394 57.212 55.803 0.026 0.000 0.855 59 Q CB -0.565 28.181 28.738 0.014 0.000 0.911 59 Q HN 0.538 nan 8.270 nan 0.000 0.438 60 D N 0.564 120.946 120.400 -0.029 0.000 2.342 60 D HA 0.112 4.752 4.640 -0.001 0.000 0.221 60 D C 0.409 176.652 176.300 -0.094 0.000 1.101 60 D CA -0.243 53.723 54.000 -0.058 0.000 0.837 60 D CB -0.002 40.766 40.800 -0.053 0.000 0.938 60 D HN 0.207 nan 8.370 nan 0.000 0.508 61 M N 2.332 121.882 119.600 -0.083 0.000 2.243 61 M HA -0.010 4.469 4.480 -0.001 0.000 0.309 61 M C 0.044 176.159 176.300 -0.308 0.000 1.050 61 M CA 0.428 55.650 55.300 -0.129 0.000 1.139 61 M CB 0.045 32.666 32.600 0.035 0.000 1.457 61 M HN 0.226 nan 8.290 nan 0.000 0.440 62 N N -0.093 118.295 118.700 -0.521 0.000 3.227 62 N HA 0.309 5.048 4.740 -0.001 0.000 0.241 62 N C -0.753 174.233 175.510 -0.874 0.000 1.480 62 N CA -0.792 51.846 53.050 -0.686 0.000 0.886 62 N CB 0.353 38.619 38.487 -0.368 0.000 1.406 62 N HN 0.487 nan 8.380 nan 0.000 0.514 63 D N 0.120 120.096 120.400 -0.706 0.000 2.170 63 D HA -0.199 4.440 4.640 -0.001 0.000 0.193 63 D C 0.927 177.058 176.300 -0.282 0.000 1.004 63 D CA 1.964 55.674 54.000 -0.484 0.000 0.860 63 D CB -0.549 40.094 40.800 -0.262 0.000 0.931 63 D HN 0.560 nan 8.370 nan 0.000 0.448 64 N N -0.544 118.025 118.700 -0.217 0.000 2.244 64 N HA -0.079 4.660 4.740 -0.001 0.000 0.183 64 N C 1.752 177.221 175.510 -0.068 0.000 1.016 64 N CA 0.646 53.630 53.050 -0.109 0.000 0.866 64 N CB 0.113 38.548 38.487 -0.086 0.000 0.980 64 N HN 0.035 nan 8.380 nan 0.000 0.430 65 V N -0.373 119.480 119.914 -0.101 0.000 2.548 65 V HA -0.125 3.994 4.120 -0.001 0.000 0.249 65 V C 1.578 177.750 176.094 0.130 0.000 1.055 65 V CA 1.006 63.310 62.300 0.006 0.000 1.065 65 V CB -0.567 31.258 31.823 0.002 0.000 0.681 65 V HN 0.417 nan 8.190 nan 0.000 0.462 66 W N 0.347 121.493 121.300 -0.256 0.000 2.354 66 W HA -0.025 4.634 4.660 -0.001 0.000 0.315 66 W C 2.300 178.728 176.519 -0.153 0.000 1.206 66 W CA 0.655 57.715 57.345 -0.475 0.000 1.290 66 W CB -1.308 27.340 29.460 -1.353 0.000 1.152 66 W HN 0.190 nan 8.180 nan 0.000 0.489 67 L N -0.479 120.819 121.223 0.126 0.000 2.042 67 L HA -0.241 4.098 4.340 -0.001 0.000 0.210 67 L C 2.330 179.280 176.870 0.133 0.000 1.076 67 L CA 1.774 56.730 54.840 0.194 0.000 0.749 67 L CB -1.360 40.769 42.059 0.117 0.000 0.893 67 L HN -0.051 nan 8.230 nan 0.000 0.432 68 T N -0.033 114.572 114.554 0.085 0.000 2.708 68 T HA -0.157 4.192 4.350 -0.001 0.000 0.266 68 T C 1.876 176.613 174.700 0.062 0.000 1.037 68 T CA 1.069 63.205 62.100 0.060 0.000 1.146 68 T CB -0.142 68.750 68.868 0.041 0.000 0.865 68 T HN 0.015 nan 8.240 nan 0.000 0.435 69 L N 1.269 122.542 121.223 0.083 0.000 2.017 69 L HA 0.016 4.355 4.340 -0.001 0.000 0.208 69 L C 2.843 179.722 176.870 0.014 0.000 1.073 69 L CA 1.788 56.658 54.840 0.050 0.000 0.745 69 L CB -1.646 40.464 42.059 0.085 0.000 0.894 69 L HN 0.252 nan 8.230 nan 0.000 0.432 70 A N -0.621 122.257 122.820 0.098 0.000 1.865 70 A HA -0.272 4.048 4.320 -0.001 0.000 0.217 70 A C 2.351 179.935 177.584 -0.001 0.000 1.191 70 A CA 2.094 54.165 52.037 0.058 0.000 0.623 70 A CB -0.468 18.638 19.000 0.177 0.000 0.826 70 A HN 0.426 nan 8.150 nan 0.000 0.444 71 K N -0.431 119.988 120.400 0.032 0.000 2.057 71 K HA -0.180 4.140 4.320 -0.001 0.000 0.207 71 K C 2.190 178.788 176.600 -0.003 0.000 1.049 71 K CA 1.677 57.974 56.287 0.016 0.000 0.931 71 K CB -0.143 32.376 32.500 0.032 0.000 0.714 71 K HN 0.471 nan 8.250 nan 0.000 0.440 72 K N 1.897 122.293 120.400 -0.007 0.000 2.057 72 K HA -0.096 4.224 4.320 -0.001 0.000 0.207 72 K C 1.732 178.290 176.600 -0.070 0.000 1.049 72 K CA 1.437 57.718 56.287 -0.009 0.000 0.931 72 K CB -0.267 32.237 32.500 0.006 0.000 0.714 72 K HN 0.087 nan 8.250 nan 0.000 0.440 73 I N 0.870 121.308 120.570 -0.220 0.000 2.394 73 I HA -0.215 3.955 4.170 -0.001 0.000 0.251 73 I C 1.523 177.503 176.117 -0.229 0.000 1.136 73 I CA 0.911 61.894 61.300 -0.529 0.000 1.425 73 I CB -0.538 37.039 38.000 -0.705 0.000 1.079 73 I HN 0.275 nan 8.210 nan 0.000 0.425 74 N N 0.619 119.256 118.700 -0.106 0.000 2.173 74 N HA -0.094 4.646 4.740 -0.001 0.000 0.184 74 N C 1.879 177.403 175.510 0.022 0.000 1.025 74 N CA 1.545 54.576 53.050 -0.032 0.000 0.852 74 N CB -0.581 37.887 38.487 -0.031 0.000 0.998 74 N HN 0.212 nan 8.380 nan 0.000 0.427 75 T N 1.464 116.033 114.554 0.025 0.000 2.684 75 T HA -0.106 4.244 4.350 -0.001 0.000 0.267 75 T C 0.770 175.519 174.700 0.082 0.000 1.036 75 T CA 1.402 63.529 62.100 0.045 0.000 1.148 75 T CB -0.239 68.653 68.868 0.039 0.000 0.863 75 T HN 0.194 nan 8.240 nan 0.000 0.436 76 D N -0.037 120.446 120.400 0.138 0.000 2.349 76 D HA 0.091 4.730 4.640 -0.001 0.000 0.215 76 D C 1.919 178.394 176.300 0.291 0.000 1.016 76 D CA -0.040 54.090 54.000 0.218 0.000 0.870 76 D CB -0.703 40.287 40.800 0.316 0.000 0.917 76 D HN 0.318 nan 8.370 nan 0.000 0.524 77 c N 0.802 119.580 118.600 0.296 0.000 2.385 77 c HA -0.256 4.313 4.570 -0.001 0.000 0.275 77 c C 2.339 176.504 174.090 0.126 0.000 1.199 77 c CA 1.472 57.972 56.329 0.285 0.000 1.782 77 c CB -0.636 41.976 42.510 0.170 0.000 2.068 77 c HN 0.281 nan 8.230 nan 0.000 0.471 78 D N -0.213 120.236 120.400 0.082 0.000 2.178 78 D HA -0.091 4.549 4.640 -0.001 0.000 0.202 78 D C 2.242 178.546 176.300 0.007 0.000 0.974 78 D CA 1.093 55.114 54.000 0.035 0.000 0.841 78 D CB -0.039 40.780 40.800 0.031 0.000 0.953 78 D HN 0.470 nan 8.370 nan 0.000 0.478 79 K N -0.357 120.047 120.400 0.006 0.000 2.155 79 K HA 0.020 4.340 4.320 -0.001 0.000 0.203 79 K C 1.257 177.810 176.600 -0.078 0.000 1.052 79 K CA 0.531 56.804 56.287 -0.024 0.000 0.948 79 K CB -0.746 31.748 32.500 -0.009 0.000 0.728 79 K HN 0.120 nan 8.250 nan 0.000 0.448 80 T N 0.499 114.967 114.554 -0.144 0.000 2.919 80 T HA 0.236 4.586 4.350 -0.001 0.000 0.282 80 T C -0.416 174.157 174.700 -0.212 0.000 1.020 80 T CA -0.726 61.229 62.100 -0.241 0.000 0.994 80 T CB 1.332 69.915 68.868 -0.475 0.000 1.180 80 T HN -0.069 nan 8.240 nan 0.000 0.566 81 D N 0.101 120.372 120.400 -0.215 0.000 2.398 81 D HA 0.364 5.003 4.640 -0.001 0.000 0.210 81 D C 0.588 176.799 176.300 -0.147 0.000 1.094 81 D CA 0.254 54.169 54.000 -0.141 0.000 0.839 81 D CB 0.726 41.468 40.800 -0.097 0.000 0.963 81 D HN 0.752 nan 8.370 nan 0.000 0.506 82 G N -0.088 108.548 108.800 -0.273 0.000 2.340 82 G HA2 0.368 4.327 3.960 -0.001 0.000 0.300 82 G HA3 0.368 4.327 3.960 -0.001 0.000 0.300 82 G C -1.825 172.879 174.900 -0.327 0.000 1.488 82 G CA -0.990 44.007 45.100 -0.172 0.000 0.878 82 G HN -0.051 nan 8.290 nan 0.000 0.618 83 F N -0.709 119.225 119.950 -0.027 0.000 2.577 83 F HA 0.782 5.309 4.527 -0.001 0.000 0.318 83 F C 0.122 175.904 175.800 -0.030 0.000 1.065 83 F CA -1.055 56.931 58.000 -0.023 0.000 0.929 83 F CB 2.808 41.798 39.000 -0.016 0.000 1.237 83 F HN 0.334 nan 8.300 nan 0.000 0.468 84 V N 3.871 123.897 119.914 0.187 0.000 2.525 84 V HA 0.421 4.540 4.120 -0.001 0.000 0.299 84 V C -0.585 175.567 176.094 0.096 0.000 1.034 84 V CA -0.653 61.699 62.300 0.086 0.000 0.863 84 V CB 1.878 33.721 31.823 0.032 0.000 0.999 84 V HN 0.502 nan 8.190 nan 0.000 0.423 85 I N 4.580 125.189 120.570 0.064 0.000 2.354 85 I HA 0.323 4.493 4.170 -0.001 0.000 0.286 85 I C 0.583 176.745 176.117 0.076 0.000 1.007 85 I CA -0.252 61.091 61.300 0.073 0.000 1.167 85 I CB 1.903 39.937 38.000 0.056 0.000 1.320 85 I HN 0.655 nan 8.210 nan 0.000 0.458 86 T N 2.698 117.301 114.554 0.083 0.000 2.832 86 T HA 0.363 4.713 4.350 -0.001 0.000 0.296 86 T C -0.323 174.458 174.700 0.136 0.000 0.968 86 T CA -0.318 61.830 62.100 0.080 0.000 1.107 86 T CB 1.495 70.393 68.868 0.051 0.000 0.916 86 T HN 0.561 nan 8.240 nan 0.000 0.517 87 H N 0.882 119.958 119.070 0.010 0.000 3.016 87 H HA 0.488 5.043 4.556 -0.001 0.000 0.362 87 H C 0.316 175.670 175.328 0.043 0.000 1.233 87 H CA -0.448 55.619 56.048 0.032 0.000 1.124 87 H CB 1.898 31.675 29.762 0.026 0.000 1.850 87 H HN 0.993 nan 8.280 nan 0.000 0.549 88 G N 0.470 109.265 108.800 -0.007 0.000 2.594 88 G HA2 0.287 4.247 3.960 -0.001 0.000 0.243 88 G HA3 0.287 4.247 3.960 -0.001 0.000 0.243 88 G C 1.245 176.339 174.900 0.325 0.000 1.229 88 G CA 0.141 45.318 45.100 0.128 0.000 0.843 88 G HN 0.482 nan 8.290 nan 0.000 0.578 89 V N -1.484 118.605 119.914 0.293 0.000 2.951 89 V HA -0.002 4.118 4.120 -0.001 0.000 0.255 89 V C 1.878 178.230 176.094 0.429 0.000 1.088 89 V CA 1.744 64.301 62.300 0.428 0.000 1.109 89 V CB -0.486 31.619 31.823 0.471 0.000 0.724 89 V HN 0.450 nan 8.190 nan 0.000 0.471 90 D N 2.539 123.111 120.400 0.288 0.000 2.106 90 D HA -0.145 4.494 4.640 -0.001 0.000 0.191 90 D C 2.076 178.520 176.300 0.240 0.000 0.997 90 D CA 2.739 56.867 54.000 0.214 0.000 0.834 90 D CB -0.408 40.482 40.800 0.151 0.000 0.956 90 D HN 0.752 nan 8.370 nan 0.000 0.448 91 T N -2.614 112.128 114.554 0.313 0.000 3.132 91 T HA 0.215 4.564 4.350 -0.001 0.000 0.274 91 T C 1.446 176.349 174.700 0.339 0.000 1.011 91 T CA -0.209 62.093 62.100 0.336 0.000 0.899 91 T CB -0.137 68.942 68.868 0.351 0.000 1.089 91 T HN 0.015 nan 8.240 nan 0.000 0.543 92 M N 2.363 122.139 119.600 0.292 0.000 2.260 92 M HA -0.155 4.324 4.480 -0.001 0.000 0.261 92 M C 2.176 178.462 176.300 -0.024 0.000 1.066 92 M CA 2.073 57.330 55.300 -0.072 0.000 1.082 92 M CB -0.255 32.318 32.600 -0.045 0.000 1.388 92 M HN 0.507 nan 8.290 nan 0.000 0.419 93 E N -0.516 119.798 120.200 0.191 0.000 2.285 93 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 93 E C 1.304 177.970 176.600 0.110 0.000 0.997 93 E CA 1.162 57.662 56.400 0.167 0.000 0.845 93 E CB -0.319 29.516 29.700 0.225 0.000 0.782 93 E HN 0.708 nan 8.360 nan 0.000 0.491 94 E N 0.966 121.249 120.200 0.138 0.000 2.042 94 E HA -0.052 4.298 4.350 -0.001 0.000 0.189 94 E C 2.076 178.540 176.600 -0.228 0.000 0.974 94 E CA 1.442 57.923 56.400 0.135 0.000 0.806 94 E CB -0.050 29.910 29.700 0.434 0.000 0.769 94 E HN 0.199 nan 8.360 nan 0.000 0.451 95 T N 1.605 116.005 114.554 -0.257 0.000 2.720 95 T HA -0.186 4.164 4.350 -0.001 0.000 0.268 95 T C 2.089 176.565 174.700 -0.372 0.000 1.037 95 T CA 1.300 63.036 62.100 -0.606 0.000 1.144 95 T CB -0.304 68.389 68.868 -0.293 0.000 0.864 95 T HN 0.234 nan 8.240 nan 0.000 0.444 96 A N 0.620 123.305 122.820 -0.225 0.000 1.908 96 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 96 A C 2.147 179.693 177.584 -0.064 0.000 1.181 96 A CA 1.617 53.571 52.037 -0.139 0.000 0.627 96 A CB -0.938 18.006 19.000 -0.093 0.000 0.818 96 A HN 0.544 nan 8.150 nan 0.000 0.445 97 Y N -1.019 119.169 120.300 -0.185 0.000 2.184 97 Y HA -0.093 4.457 4.550 -0.001 0.000 0.290 97 Y C 1.984 177.745 175.900 -0.231 0.000 1.129 97 Y CA 0.942 58.945 58.100 -0.161 0.000 1.144 97 Y CB -0.937 37.458 38.460 -0.108 0.000 0.995 97 Y HN 0.347 nan 8.280 nan 0.000 0.513 98 F N 0.459 120.067 119.950 -0.570 0.000 2.091 98 F HA -0.286 4.240 4.527 -0.001 0.000 0.299 98 F C 1.924 177.430 175.800 -0.491 0.000 1.103 98 F CA 2.064 59.644 58.000 -0.700 0.000 1.228 98 F CB -0.581 37.730 39.000 -1.149 0.000 0.984 98 F HN 0.026 nan 8.300 nan 0.000 0.477 99 L N -0.255 120.776 121.223 -0.319 0.000 2.291 99 L HA -0.135 4.204 4.340 -0.001 0.000 0.214 99 L C 1.795 178.497 176.870 -0.280 0.000 1.120 99 L CA 1.226 55.906 54.840 -0.267 0.000 0.799 99 L CB -0.759 41.220 42.059 -0.134 0.000 0.925 99 L HN 0.142 nan 8.230 nan 0.000 0.446 100 D N 0.204 120.447 120.400 -0.262 0.000 2.312 100 D HA -0.093 4.547 4.640 -0.001 0.000 0.211 100 D C 1.968 178.162 176.300 -0.176 0.000 0.964 100 D CA 0.983 54.883 54.000 -0.165 0.000 0.877 100 D CB 0.277 41.053 40.800 -0.041 0.000 0.924 100 D HN 0.268 nan 8.370 nan 0.000 0.515 101 L N -1.029 119.979 121.223 -0.359 0.000 2.575 101 L HA 0.169 4.509 4.340 -0.001 0.000 0.228 101 L C 1.887 178.604 176.870 -0.254 0.000 1.075 101 L CA 0.920 55.581 54.840 -0.299 0.000 0.867 101 L CB 0.240 41.968 42.059 -0.551 0.000 1.097 101 L HN 0.056 nan 8.230 nan 0.000 0.485 102 T N -4.415 109.887 114.554 -0.419 0.000 2.971 102 T HA 0.195 4.545 4.350 -0.001 0.000 0.252 102 T C 0.604 175.177 174.700 -0.213 0.000 1.022 102 T CA -0.072 61.817 62.100 -0.351 0.000 0.980 102 T CB 0.216 68.710 68.868 -0.624 0.000 1.044 102 T HN -0.108 nan 8.240 nan 0.000 0.501 103 V N 3.257 123.053 119.914 -0.196 0.000 2.455 103 V HA 0.306 4.426 4.120 -0.001 0.000 0.273 103 V C 0.652 176.692 176.094 -0.090 0.000 1.045 103 V CA -0.405 61.812 62.300 -0.138 0.000 0.976 103 V CB 1.179 32.908 31.823 -0.156 0.000 0.993 103 V HN 0.297 nan 8.190 nan 0.000 0.475 104 K N 2.639 122.998 120.400 -0.068 0.000 2.374 104 K HA 0.165 4.484 4.320 -0.001 0.000 0.196 104 K C 0.318 176.908 176.600 -0.016 0.000 1.023 104 K CA 0.115 56.378 56.287 -0.040 0.000 1.103 104 K CB 0.022 32.498 32.500 -0.041 0.000 0.848 104 K HN 0.604 nan 8.250 nan 0.000 0.528 105 c N 2.449 121.039 118.600 -0.017 0.000 2.415 105 c HA 0.247 4.817 4.570 -0.001 0.000 0.369 105 c C 0.716 174.824 174.090 0.030 0.000 1.279 105 c CA -0.401 55.944 56.329 0.027 0.000 1.886 105 c CB -0.355 42.190 42.510 0.058 0.000 2.468 105 c HN 0.337 nan 8.230 nan 0.000 0.553 106 D N 3.178 123.603 120.400 0.040 0.000 2.424 106 D HA 0.141 4.780 4.640 -0.001 0.000 0.220 106 D C 0.385 176.705 176.300 0.033 0.000 1.150 106 D CA 0.265 54.285 54.000 0.034 0.000 0.831 106 D CB 0.361 41.182 40.800 0.036 0.000 0.981 106 D HN 0.615 nan 8.370 nan 0.000 0.500 107 K N 1.035 121.473 120.400 0.062 0.000 2.107 107 K HA 0.298 4.618 4.320 -0.001 0.000 0.251 107 K C -2.492 174.149 176.600 0.069 0.000 1.012 107 K CA -1.631 54.691 56.287 0.058 0.000 0.920 107 K CB 0.455 32.999 32.500 0.073 0.000 1.033 107 K HN -0.208 nan 8.250 nan 0.000 0.478 108 P HA -0.076 nan 4.420 nan 0.000 0.260 108 P C -1.235 176.127 177.300 0.104 0.000 1.172 108 P CA 0.253 63.378 63.100 0.041 0.000 0.760 108 P CB 0.384 32.097 31.700 0.022 0.000 0.773 109 V N 5.538 125.489 119.914 0.062 0.000 2.409 109 V HA 0.303 4.423 4.120 -0.001 0.000 0.290 109 V C -0.027 176.071 176.094 0.007 0.000 1.017 109 V CA -0.533 61.809 62.300 0.070 0.000 0.841 109 V CB 2.078 33.893 31.823 -0.013 0.000 1.003 109 V HN 0.172 nan 8.190 nan 0.000 0.426 110 V N 5.861 125.787 119.914 0.020 0.000 2.487 110 V HA 0.536 4.655 4.120 -0.001 0.000 0.298 110 V C -0.030 176.044 176.094 -0.033 0.000 1.028 110 V CA -0.477 61.810 62.300 -0.021 0.000 0.860 110 V CB 1.964 33.774 31.823 -0.021 0.000 0.991 110 V HN 0.793 nan 8.190 nan 0.000 0.427 111 M N 4.376 123.930 119.600 -0.077 0.000 2.423 111 M HA 0.753 5.232 4.480 -0.001 0.000 0.335 111 M C -0.875 175.355 176.300 -0.117 0.000 1.177 111 M CA -0.757 54.486 55.300 -0.095 0.000 1.038 111 M CB 2.141 34.645 32.600 -0.160 0.000 1.641 111 M HN 0.471 nan 8.290 nan 0.000 0.455 112 V N 0.978 120.842 119.914 -0.083 0.000 3.120 112 V HA 0.953 5.073 4.120 -0.001 0.000 0.303 112 V C -0.807 175.255 176.094 -0.052 0.000 1.238 112 V CA -0.142 62.100 62.300 -0.096 0.000 1.008 112 V CB 2.420 34.207 31.823 -0.061 0.000 1.064 112 V HN 1.002 nan 8.190 nan 0.000 0.434 113 G N 2.622 111.381 108.800 -0.069 0.000 2.975 113 G HA2 0.976 4.936 3.960 -0.001 0.000 0.291 113 G HA3 0.976 4.936 3.960 -0.001 0.000 0.291 113 G C -1.189 173.722 174.900 0.017 0.000 1.334 113 G CA -0.247 44.853 45.100 0.000 0.000 0.843 113 G HN 1.661 nan 8.290 nan 0.000 0.548 114 A N -0.713 122.133 122.820 0.044 0.000 2.459 114 A HA 0.586 4.905 4.320 -0.001 0.000 0.296 114 A C 0.493 178.107 177.584 0.049 0.000 1.039 114 A CA -0.469 51.592 52.037 0.039 0.000 0.698 114 A CB 1.646 20.648 19.000 0.004 0.000 1.261 114 A HN 0.470 nan 8.150 nan 0.000 0.405 115 M N 0.688 120.335 119.600 0.078 0.000 2.349 115 M HA 0.064 4.543 4.480 -0.001 0.000 0.266 115 M C 0.814 177.125 176.300 0.018 0.000 1.076 115 M CA 1.343 56.698 55.300 0.092 0.000 1.126 115 M CB -0.716 31.956 32.600 0.120 0.000 1.392 115 M HN 0.709 nan 8.290 nan 0.000 0.440 116 R N 0.813 121.294 120.500 -0.032 0.000 2.474 116 R HA 0.364 4.704 4.340 -0.001 0.000 0.295 116 R C -2.240 173.928 176.300 -0.219 0.000 0.980 116 R CA -1.708 54.335 56.100 -0.095 0.000 0.934 116 R CB 0.600 30.885 30.300 -0.026 0.000 1.101 116 R HN 0.022 nan 8.270 nan 0.000 0.469 117 P HA -0.028 nan 4.420 nan 0.000 0.272 117 P C 0.152 177.361 177.300 -0.151 0.000 1.223 117 P CA -0.130 62.753 63.100 -0.362 0.000 0.784 117 P CB 0.992 32.456 31.700 -0.392 0.000 0.923 118 S N 0.777 116.414 115.700 -0.106 0.000 2.420 118 S HA -0.198 4.271 4.470 -0.001 0.000 0.237 118 S C 1.708 176.289 174.600 -0.032 0.000 1.023 118 S CA 2.062 60.232 58.200 -0.049 0.000 0.991 118 S CB -2.015 61.167 63.200 -0.030 0.000 0.792 118 S HN 0.721 nan 8.310 nan 0.000 0.488 119 T N 0.572 115.107 114.554 -0.033 0.000 3.035 119 T HA 0.075 4.425 4.350 -0.001 0.000 0.268 119 T C 1.020 175.715 174.700 -0.008 0.000 1.109 119 T CA 0.454 62.547 62.100 -0.013 0.000 1.119 119 T CB -0.723 68.145 68.868 -0.000 0.000 0.900 119 T HN 0.595 nan 8.240 nan 0.000 0.503 120 S N 0.944 116.634 115.700 -0.017 0.000 2.603 120 S HA 0.491 4.960 4.470 -0.001 0.000 0.268 120 S C 0.085 174.684 174.600 -0.002 0.000 1.317 120 S CA -1.056 57.141 58.200 -0.004 0.000 1.012 120 S CB 0.535 63.733 63.200 -0.003 0.000 0.926 120 S HN 0.458 nan 8.310 nan 0.000 0.539 121 M N 2.016 121.619 119.600 0.004 0.000 2.239 121 M HA 0.104 4.584 4.480 -0.001 0.000 0.348 121 M C 0.213 176.515 176.300 0.004 0.000 1.239 121 M CA 0.716 56.017 55.300 0.002 0.000 1.114 121 M CB -0.328 32.275 32.600 0.005 0.000 1.641 121 M HN 1.030 nan 8.290 nan 0.000 0.453 122 S N 2.060 117.759 115.700 -0.001 0.000 3.521 122 S HA -0.186 4.284 4.470 -0.001 0.000 0.328 122 S C 0.214 174.821 174.600 0.012 0.000 1.165 122 S CA 0.494 58.695 58.200 0.002 0.000 0.941 122 S CB -2.042 61.161 63.200 0.005 0.000 0.951 122 S HN 1.074 nan 8.310 nan 0.000 0.539 123 A N 1.500 124.325 122.820 0.007 0.000 2.587 123 A HA 0.230 4.549 4.320 -0.001 0.000 0.235 123 A C 1.323 178.926 177.584 0.032 0.000 1.044 123 A CA 0.671 52.713 52.037 0.008 0.000 0.754 123 A CB 0.220 19.218 19.000 -0.003 0.000 0.968 123 A HN 0.590 nan 8.150 nan 0.000 0.509 124 D N 2.667 123.092 120.400 0.042 0.000 2.305 124 D HA -0.016 4.624 4.640 -0.001 0.000 0.206 124 D C 1.601 177.955 176.300 0.091 0.000 0.974 124 D CA 0.992 55.041 54.000 0.081 0.000 0.871 124 D CB -0.929 39.923 40.800 0.087 0.000 0.947 124 D HN 0.583 nan 8.370 nan 0.000 0.516 125 G N 2.195 111.027 108.800 0.054 0.000 2.513 125 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.219 125 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.219 125 G C -0.557 174.392 174.900 0.082 0.000 1.160 125 G CA 1.053 46.183 45.100 0.051 0.000 0.767 125 G HN 0.347 nan 8.290 nan 0.000 0.571 126 P HA -0.126 nan 4.420 nan 0.000 0.214 126 P C 1.573 179.014 177.300 0.235 0.000 1.163 126 P CA 0.796 63.973 63.100 0.128 0.000 0.889 126 P CB -0.147 31.606 31.700 0.089 0.000 0.790 127 F N -0.193 119.783 119.950 0.044 0.000 2.407 127 F HA -0.036 4.491 4.527 -0.000 0.000 0.299 127 F C 1.699 177.565 175.800 0.109 0.000 1.097 127 F CA 0.924 58.970 58.000 0.077 0.000 1.422 127 F CB -0.817 38.204 39.000 0.035 0.000 1.067 127 F HN -0.186 nan 8.300 nan 0.000 0.539 128 N N 0.399 119.159 118.700 0.101 0.000 2.080 128 N HA -0.154 4.585 4.740 -0.001 0.000 0.189 128 N C 1.933 177.421 175.510 -0.035 0.000 1.036 128 N CA 1.387 54.426 53.050 -0.019 0.000 0.846 128 N CB -0.844 37.654 38.487 0.019 0.000 1.015 128 N HN 0.307 nan 8.380 nan 0.000 0.423 129 L N 0.088 121.329 121.223 0.030 0.000 2.083 129 L HA -0.125 4.214 4.340 -0.001 0.000 0.209 129 L C 2.065 178.954 176.870 0.032 0.000 1.083 129 L CA 1.543 56.399 54.840 0.027 0.000 0.752 129 L CB -1.022 41.072 42.059 0.057 0.000 0.899 129 L HN 0.227 nan 8.230 nan 0.000 0.433 130 Y N 0.382 120.662 120.300 -0.033 0.000 2.145 130 Y HA -0.265 4.285 4.550 -0.000 0.000 0.286 130 Y C 2.383 178.206 175.900 -0.129 0.000 1.145 130 Y CA 2.342 60.423 58.100 -0.031 0.000 1.148 130 Y CB -0.448 38.065 38.460 0.089 0.000 0.981 130 Y HN 0.389 nan 8.280 nan 0.000 0.507 131 N N -0.430 118.144 118.700 -0.211 0.000 2.309 131 N HA -0.130 4.610 4.740 -0.001 0.000 0.182 131 N C 1.860 177.225 175.510 -0.241 0.000 1.018 131 N CA 0.563 53.412 53.050 -0.335 0.000 0.876 131 N CB -0.220 37.987 38.487 -0.466 0.000 0.972 131 N HN 0.457 nan 8.380 nan 0.000 0.434 132 A N 0.459 123.175 122.820 -0.173 0.000 2.015 132 A HA -0.050 4.269 4.320 -0.001 0.000 0.219 132 A C 2.226 179.734 177.584 -0.126 0.000 1.163 132 A CA 0.980 52.943 52.037 -0.123 0.000 0.646 132 A CB -0.261 18.691 19.000 -0.081 0.000 0.806 132 A HN 0.094 nan 8.150 nan 0.000 0.448 133 V N -0.895 118.916 119.914 -0.172 0.000 2.535 133 V HA -0.123 3.996 4.120 -0.001 0.000 0.246 133 V C 2.437 178.398 176.094 -0.222 0.000 1.045 133 V CA 1.378 63.572 62.300 -0.177 0.000 1.058 133 V CB -0.378 31.336 31.823 -0.182 0.000 0.689 133 V HN 0.317 nan 8.190 nan 0.000 0.461 134 V N 0.456 120.174 119.914 -0.327 0.000 2.568 134 V HA -0.270 3.850 4.120 -0.001 0.000 0.253 134 V C 2.440 178.438 176.094 -0.160 0.000 1.072 134 V CA 2.619 64.748 62.300 -0.285 0.000 1.084 134 V CB -0.822 30.803 31.823 -0.330 0.000 0.676 134 V HN 0.630 nan 8.190 nan 0.000 0.469 135 T N -0.139 114.333 114.554 -0.136 0.000 2.866 135 T HA 0.061 4.411 4.350 -0.001 0.000 0.250 135 T C 2.031 176.713 174.700 -0.029 0.000 1.033 135 T CA 1.120 63.179 62.100 -0.067 0.000 1.145 135 T CB -0.312 68.516 68.868 -0.067 0.000 0.866 135 T HN 0.520 nan 8.240 nan 0.000 0.434 136 A N 1.205 123.997 122.820 -0.047 0.000 2.131 136 A HA 0.212 4.532 4.320 -0.001 0.000 0.220 136 A C 2.325 179.885 177.584 -0.040 0.000 1.158 136 A CA 1.653 53.674 52.037 -0.026 0.000 0.665 136 A CB -0.677 18.308 19.000 -0.025 0.000 0.795 136 A HN 0.494 nan 8.150 nan 0.000 0.460 137 A N -1.104 121.680 122.820 -0.060 0.000 2.147 137 A HA 0.147 4.467 4.320 -0.001 0.000 0.211 137 A C 0.827 178.390 177.584 -0.035 0.000 1.160 137 A CA 0.326 52.326 52.037 -0.061 0.000 0.781 137 A CB -0.072 18.875 19.000 -0.088 0.000 0.842 137 A HN 0.380 nan 8.150 nan 0.000 0.475 138 D N 0.034 120.425 120.400 -0.015 0.000 2.351 138 D HA 0.155 4.794 4.640 -0.001 0.000 0.251 138 D C 0.731 177.050 176.300 0.032 0.000 1.137 138 D CA -0.091 53.922 54.000 0.020 0.000 0.879 138 D CB 0.924 41.762 40.800 0.062 0.000 1.181 138 D HN -0.120 nan 8.370 nan 0.000 0.448 139 K N 2.617 123.033 120.400 0.026 0.000 2.217 139 K HA 0.018 4.337 4.320 -0.001 0.000 0.202 139 K C 1.458 178.070 176.600 0.021 0.000 1.051 139 K CA 0.451 56.747 56.287 0.015 0.000 0.952 139 K CB -0.239 32.265 32.500 0.006 0.000 0.736 139 K HN 0.496 nan 8.250 nan 0.000 0.453 140 A N 0.619 123.474 122.820 0.060 0.000 2.178 140 A HA -0.064 4.256 4.320 -0.001 0.000 0.218 140 A C 1.858 179.417 177.584 -0.042 0.000 1.157 140 A CA 1.324 53.393 52.037 0.054 0.000 0.689 140 A CB -0.259 18.848 19.000 0.179 0.000 0.787 140 A HN 0.166 nan 8.150 nan 0.000 0.465 141 S N -0.285 115.443 115.700 0.047 0.000 2.593 141 S HA 0.413 4.882 4.470 -0.001 0.000 0.217 141 S C 0.938 175.485 174.600 -0.087 0.000 0.966 141 S CA 0.256 58.448 58.200 -0.013 0.000 0.914 141 S CB -0.188 63.084 63.200 0.121 0.000 0.776 141 S HN 0.719 nan 8.310 nan 0.000 0.523 142 A N 2.011 124.790 122.820 -0.068 0.000 2.322 142 A HA 0.529 4.849 4.320 -0.001 0.000 0.269 142 A C 0.736 178.278 177.584 -0.069 0.000 1.094 142 A CA -0.500 51.507 52.037 -0.051 0.000 0.807 142 A CB 0.024 19.011 19.000 -0.022 0.000 1.047 142 A HN 0.312 nan 8.150 nan 0.000 0.487 143 N N -0.283 118.398 118.700 -0.032 0.000 2.782 143 N HA -0.143 4.597 4.740 -0.001 0.000 0.251 143 N C 0.476 176.005 175.510 0.032 0.000 1.101 143 N CA 1.406 54.477 53.050 0.036 0.000 0.764 143 N CB -0.650 37.851 38.487 0.022 0.000 1.122 143 N HN 0.815 nan 8.380 nan 0.000 0.561 144 R N 0.301 120.697 120.500 -0.174 0.000 2.437 144 R HA 0.334 4.673 4.340 -0.001 0.000 0.257 144 R C 1.286 177.177 176.300 -0.681 0.000 0.927 144 R CA 0.561 56.483 56.100 -0.296 0.000 1.078 144 R CB 0.789 30.923 30.300 -0.275 0.000 1.161 144 R HN 0.314 nan 8.270 nan 0.000 0.529 145 G N 0.962 109.265 108.800 -0.829 0.000 2.698 145 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.225 145 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.225 145 G C -0.382 174.324 174.900 -0.323 0.000 1.345 145 G CA -0.684 43.945 45.100 -0.786 0.000 0.871 145 G HN -0.010 nan 8.290 nan 0.000 0.540 146 V N 0.851 120.636 119.914 -0.214 0.000 2.715 146 V HA 0.510 4.630 4.120 -0.001 0.000 0.299 146 V C 0.655 176.679 176.094 -0.116 0.000 1.054 146 V CA -0.195 62.023 62.300 -0.137 0.000 1.077 146 V CB 1.082 32.831 31.823 -0.123 0.000 0.972 146 V HN 0.705 nan 8.190 nan 0.000 0.484 147 L N 4.590 125.759 121.223 -0.090 0.000 2.286 147 L HA 0.710 5.049 4.340 -0.001 0.000 0.265 147 L C -0.225 176.594 176.870 -0.085 0.000 1.012 147 L CA -0.662 54.136 54.840 -0.071 0.000 0.818 147 L CB 2.025 44.059 42.059 -0.041 0.000 1.337 147 L HN 0.370 nan 8.230 nan 0.000 0.438 148 V N 1.343 121.202 119.914 -0.091 0.000 2.525 148 V HA 0.537 4.657 4.120 -0.001 0.000 0.299 148 V C -0.716 175.301 176.094 -0.129 0.000 1.034 148 V CA -0.701 61.510 62.300 -0.149 0.000 0.863 148 V CB 2.214 33.922 31.823 -0.192 0.000 0.999 148 V HN 0.397 nan 8.190 nan 0.000 0.423 149 V N 6.454 126.285 119.914 -0.139 0.000 2.384 149 V HA 0.683 4.802 4.120 -0.001 0.000 0.287 149 V C -0.150 175.867 176.094 -0.129 0.000 1.020 149 V CA -0.250 61.980 62.300 -0.117 0.000 0.850 149 V CB 1.528 33.284 31.823 -0.111 0.000 0.987 149 V HN 0.764 nan 8.190 nan 0.000 0.436 150 M N 3.366 122.914 119.600 -0.086 0.000 2.471 150 M HA 0.412 4.892 4.480 -0.001 0.000 0.284 150 M C 0.028 176.348 176.300 0.033 0.000 1.203 150 M CA -0.747 54.532 55.300 -0.034 0.000 0.915 150 M CB 1.457 34.041 32.600 -0.027 0.000 1.734 150 M HN 0.672 nan 8.290 nan 0.000 0.485 151 N N 2.225 120.962 118.700 0.060 0.000 2.714 151 N HA -0.190 4.550 4.740 -0.001 0.000 0.252 151 N C -0.736 174.832 175.510 0.098 0.000 1.014 151 N CA 1.525 54.635 53.050 0.101 0.000 0.735 151 N CB -0.845 37.722 38.487 0.134 0.000 0.924 151 N HN 0.772 nan 8.380 nan 0.000 0.540 152 D N -2.508 117.909 120.400 0.027 0.000 3.012 152 D HA -0.181 4.459 4.640 -0.001 0.000 0.222 152 D C -0.550 175.798 176.300 0.081 0.000 1.167 152 D CA 1.821 55.842 54.000 0.035 0.000 0.854 152 D CB -1.602 39.284 40.800 0.143 0.000 1.107 152 D HN 0.543 nan 8.370 nan 0.000 0.421 153 T N -0.590 113.979 114.554 0.026 0.000 2.893 153 T HA 0.592 4.941 4.350 -0.001 0.000 0.293 153 T C 0.056 174.691 174.700 -0.109 0.000 1.027 153 T CA -0.665 61.408 62.100 -0.046 0.000 0.988 153 T CB 2.685 71.572 68.868 0.031 0.000 1.043 153 T HN -0.147 nan 8.240 nan 0.000 0.461 154 V N 4.373 124.180 119.914 -0.179 0.000 2.370 154 V HA 0.541 4.660 4.120 -0.001 0.000 0.279 154 V C -0.458 175.595 176.094 -0.068 0.000 1.029 154 V CA -0.686 61.556 62.300 -0.095 0.000 0.870 154 V CB 0.745 32.547 31.823 -0.035 0.000 0.984 154 V HN 0.663 nan 8.190 nan 0.000 0.451 155 L N 4.800 126.002 121.223 -0.035 0.000 2.385 155 L HA 0.527 4.867 4.340 -0.001 0.000 0.273 155 L C 0.105 176.969 176.870 -0.010 0.000 0.990 155 L CA -0.765 54.067 54.840 -0.014 0.000 0.821 155 L CB 1.986 44.055 42.059 0.016 0.000 1.279 155 L HN 0.731 nan 8.230 nan 0.000 0.412 156 D N 1.977 122.374 120.400 -0.005 0.000 2.443 156 D HA -0.036 4.604 4.640 -0.001 0.000 0.239 156 D C 1.046 177.339 176.300 -0.012 0.000 1.136 156 D CA 0.003 53.988 54.000 -0.024 0.000 0.879 156 D CB 2.017 42.804 40.800 -0.022 0.000 1.195 156 D HN 0.695 nan 8.370 nan 0.000 0.443 157 G N 1.882 110.670 108.800 -0.020 0.000 2.498 157 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.219 157 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.219 157 G C 1.532 176.467 174.900 0.057 0.000 1.119 157 G CA 0.285 45.393 45.100 0.013 0.000 0.766 157 G HN 0.608 nan 8.290 nan 0.000 0.552 158 R N -0.116 120.404 120.500 0.032 0.000 2.052 158 R HA -0.018 4.322 4.340 -0.001 0.000 0.226 158 R C 1.959 178.150 176.300 -0.182 0.000 1.145 158 R CA 1.485 57.507 56.100 -0.129 0.000 0.952 158 R CB -0.225 30.040 30.300 -0.059 0.000 0.847 158 R HN 0.243 nan 8.270 nan 0.000 0.431 159 D N 0.057 120.429 120.400 -0.047 0.000 2.289 159 D HA -0.049 4.591 4.640 -0.001 0.000 0.207 159 D C 0.125 176.442 176.300 0.029 0.000 0.966 159 D CA 0.104 54.111 54.000 0.010 0.000 0.868 159 D CB 0.231 41.093 40.800 0.103 0.000 0.943 159 D HN -0.053 nan 8.370 nan 0.000 0.514 160 V N 0.350 120.291 119.914 0.046 0.000 2.617 160 V HA 0.260 4.379 4.120 -0.001 0.000 0.304 160 V C 0.152 176.325 176.094 0.133 0.000 1.040 160 V CA 0.876 63.240 62.300 0.107 0.000 1.149 160 V CB 0.855 32.758 31.823 0.134 0.000 0.914 160 V HN 0.212 nan 8.190 nan 0.000 0.487 161 T N 5.690 120.321 114.554 0.128 0.000 2.868 161 T HA 0.326 4.676 4.350 -0.001 0.000 0.306 161 T C -0.777 173.824 174.700 -0.164 0.000 1.224 161 T CA -0.806 61.324 62.100 0.049 0.000 1.012 161 T CB 1.453 70.328 68.868 0.012 0.000 1.221 161 T HN 0.815 nan 8.240 nan 0.000 0.499 162 K N 2.397 122.588 120.400 -0.348 0.000 2.292 162 K HA 0.289 4.609 4.320 -0.001 0.000 0.290 162 K C 0.806 177.230 176.600 -0.294 0.000 1.083 162 K CA -0.041 55.850 56.287 -0.659 0.000 0.918 162 K CB 0.383 32.552 32.500 -0.552 0.000 1.089 162 K HN 0.602 nan 8.250 nan 0.000 0.473 163 T N 2.664 117.067 114.554 -0.252 0.000 2.937 163 T HA -0.028 4.321 4.350 -0.001 0.000 0.260 163 T C 0.320 174.965 174.700 -0.092 0.000 1.051 163 T CA 0.638 62.666 62.100 -0.121 0.000 1.141 163 T CB 0.025 68.846 68.868 -0.079 0.000 0.879 163 T HN 0.590 nan 8.240 nan 0.000 0.459 164 N N 0.174 118.808 118.700 -0.110 0.000 2.240 164 N HA 0.111 4.850 4.740 -0.001 0.000 0.302 164 N C 0.959 176.433 175.510 -0.060 0.000 1.106 164 N CA 0.089 53.102 53.050 -0.061 0.000 0.778 164 N CB 2.189 40.657 38.487 -0.031 0.000 1.431 164 N HN 0.105 nan 8.380 nan 0.000 0.479 165 T N -1.683 112.854 114.554 -0.029 0.000 2.962 165 T HA -0.092 4.257 4.350 -0.001 0.000 0.270 165 T C 1.414 176.125 174.700 0.019 0.000 1.088 165 T CA 1.968 64.061 62.100 -0.011 0.000 1.127 165 T CB -0.275 68.590 68.868 -0.006 0.000 0.883 165 T HN 0.688 nan 8.240 nan 0.000 0.493 166 T N -3.038 111.530 114.554 0.023 0.000 3.028 166 T HA 0.184 4.533 4.350 -0.001 0.000 0.262 166 T C 0.164 174.896 174.700 0.054 0.000 0.916 166 T CA -0.305 61.826 62.100 0.051 0.000 0.873 166 T CB -0.117 68.782 68.868 0.052 0.000 1.232 166 T HN 0.205 nan 8.240 nan 0.000 0.529 167 D N 2.856 123.278 120.400 0.037 0.000 2.458 167 D HA 0.074 4.714 4.640 -0.001 0.000 0.243 167 D C 1.915 178.255 176.300 0.067 0.000 1.146 167 D CA 0.325 54.352 54.000 0.044 0.000 0.877 167 D CB 1.919 42.737 40.800 0.030 0.000 1.176 167 D HN 0.194 nan 8.370 nan 0.000 0.461 168 V N 2.651 122.612 119.914 0.078 0.000 2.720 168 V HA -0.109 4.010 4.120 -0.001 0.000 0.256 168 V C 1.691 177.860 176.094 0.125 0.000 1.082 168 V CA 1.691 64.053 62.300 0.104 0.000 1.101 168 V CB -1.001 30.878 31.823 0.093 0.000 0.693 168 V HN 0.550 nan 8.190 nan 0.000 0.479 169 A N -0.189 122.691 122.820 0.101 0.000 2.337 169 A HA 0.140 4.459 4.320 -0.001 0.000 0.227 169 A C 2.073 179.712 177.584 0.092 0.000 1.259 169 A CA 0.881 52.983 52.037 0.108 0.000 0.870 169 A CB -0.781 18.272 19.000 0.088 0.000 0.927 169 A HN 0.525 nan 8.150 nan 0.000 0.497 170 T N -0.642 113.948 114.554 0.060 0.000 2.721 170 T HA -0.144 4.205 4.350 -0.001 0.000 0.268 170 T C 0.247 174.873 174.700 -0.122 0.000 1.038 170 T CA 1.084 63.154 62.100 -0.052 0.000 1.145 170 T CB -0.602 68.187 68.868 -0.132 0.000 0.858 170 T HN 0.304 nan 8.240 nan 0.000 0.459 171 F N 2.301 122.278 119.950 0.044 0.000 2.466 171 F HA 0.462 4.989 4.527 -0.001 0.000 0.363 171 F C 0.514 176.335 175.800 0.035 0.000 1.109 171 F CA -0.090 57.932 58.000 0.037 0.000 1.161 171 F CB 0.573 39.592 39.000 0.031 0.000 1.117 171 F HN -0.022 nan 8.300 nan 0.000 0.539 172 K N 1.294 121.779 120.400 0.141 0.000 2.498 172 K HA 0.349 4.668 4.320 -0.001 0.000 0.254 172 K C -0.797 175.855 176.600 0.088 0.000 0.933 172 K CA -0.795 55.556 56.287 0.106 0.000 0.806 172 K CB 2.036 34.575 32.500 0.065 0.000 1.301 172 K HN 0.216 nan 8.250 nan 0.000 0.432 173 S N 2.040 117.787 115.700 0.079 0.000 3.036 173 S HA -0.001 4.469 4.470 -0.001 0.000 0.301 173 S C 1.435 176.068 174.600 0.055 0.000 1.205 173 S CA -0.544 57.699 58.200 0.072 0.000 0.999 173 S CB -0.020 63.224 63.200 0.075 0.000 1.337 173 S HN 0.542 nan 8.310 nan 0.000 0.515 174 V N 1.219 121.154 119.914 0.034 0.000 2.720 174 V HA -0.137 3.983 4.120 -0.001 0.000 0.256 174 V C 1.424 177.496 176.094 -0.037 0.000 1.082 174 V CA 1.489 63.791 62.300 0.004 0.000 1.101 174 V CB -0.388 31.432 31.823 -0.004 0.000 0.693 174 V HN 0.608 nan 8.190 nan 0.000 0.479 175 N N -1.004 117.667 118.700 -0.047 0.000 2.499 175 N HA 0.118 4.857 4.740 -0.001 0.000 0.182 175 N C 1.475 176.733 175.510 -0.419 0.000 1.034 175 N CA 1.449 54.367 53.050 -0.221 0.000 0.882 175 N CB 0.123 38.507 38.487 -0.171 0.000 1.125 175 N HN 0.649 nan 8.380 nan 0.000 0.436 176 Y N -0.033 120.274 120.300 0.010 0.000 2.430 176 Y HA 0.412 4.961 4.550 -0.001 0.000 0.254 176 Y C 1.246 177.157 175.900 0.019 0.000 1.088 176 Y CA 0.299 58.407 58.100 0.013 0.000 1.267 176 Y CB 0.954 39.419 38.460 0.008 0.000 1.204 176 Y HN 0.021 nan 8.280 nan 0.000 0.515 177 G N 1.015 109.894 108.800 0.132 0.000 2.555 177 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.686 177 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.686 177 G C -3.056 171.877 174.900 0.055 0.000 1.275 177 G CA -1.111 44.044 45.100 0.091 0.000 0.871 177 G HN -0.089 nan 8.290 nan 0.000 0.603 178 P HA 0.413 nan 4.420 nan 0.000 0.276 178 P C 1.139 178.385 177.300 -0.091 0.000 1.252 178 P CA -0.609 62.428 63.100 -0.105 0.000 0.802 178 P CB 0.961 32.469 31.700 -0.319 0.000 1.035 179 L N -0.377 120.817 121.223 -0.049 0.000 2.209 179 L HA 0.259 4.599 4.340 -0.001 0.000 0.207 179 L C 1.434 178.365 176.870 0.101 0.000 1.094 179 L CA 1.069 55.954 54.840 0.076 0.000 0.790 179 L CB -0.599 41.561 42.059 0.168 0.000 0.932 179 L HN 0.573 nan 8.230 nan 0.000 0.447 180 G N -2.048 106.664 108.800 -0.148 0.000 2.576 180 G HA2 0.482 4.441 3.960 -0.001 0.000 0.290 180 G HA3 0.482 4.441 3.960 -0.001 0.000 0.290 180 G C -2.204 172.379 174.900 -0.529 0.000 1.442 180 G CA -0.476 44.443 45.100 -0.302 0.000 0.792 180 G HN -0.219 nan 8.290 nan 0.000 0.491 181 Y N -0.505 119.729 120.300 -0.110 0.000 2.429 181 Y HA 0.641 5.191 4.550 -0.001 0.000 0.342 181 Y C 0.511 176.362 175.900 -0.082 0.000 1.004 181 Y CA -0.772 57.289 58.100 -0.066 0.000 1.075 181 Y CB 2.184 40.638 38.460 -0.011 0.000 1.214 181 Y HN 0.341 nan 8.280 nan 0.000 0.455 182 I N 3.385 124.014 120.570 0.099 0.000 2.312 182 I HA 0.243 4.413 4.170 -0.001 0.000 0.290 182 I C -0.827 175.378 176.117 0.146 0.000 1.008 182 I CA -0.375 60.948 61.300 0.039 0.000 1.226 182 I CB 0.678 38.641 38.000 -0.061 0.000 1.371 182 I HN 0.615 nan 8.210 nan 0.000 0.468 183 H N 6.588 125.691 119.070 0.056 0.000 2.609 183 H HA 0.296 4.852 4.556 -0.001 0.000 0.344 183 H C 0.236 175.619 175.328 0.091 0.000 1.040 183 H CA -0.551 55.549 56.048 0.086 0.000 1.216 183 H CB 0.921 30.721 29.762 0.064 0.000 1.529 183 H HN 0.589 nan 8.280 nan 0.000 0.519 184 N N 3.656 122.104 118.700 -0.421 0.000 2.727 184 N HA -0.194 4.546 4.740 -0.001 0.000 0.249 184 N C 0.879 176.369 175.510 -0.034 0.000 1.048 184 N CA 1.968 54.851 53.050 -0.279 0.000 0.714 184 N CB -1.277 36.926 38.487 -0.472 0.000 0.959 184 N HN 1.360 nan 8.380 nan 0.000 0.544 185 G N -1.480 107.346 108.800 0.043 0.000 2.162 185 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.260 185 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.260 185 G C -0.100 174.795 174.900 -0.008 0.000 0.976 185 G CA 0.935 46.060 45.100 0.043 0.000 0.655 185 G HN 0.702 nan 8.290 nan 0.000 0.533 186 K N -0.475 119.924 120.400 -0.002 0.000 2.318 186 K HA 0.771 5.091 4.320 -0.001 0.000 0.249 186 K C -0.223 176.358 176.600 -0.032 0.000 0.942 186 K CA -0.906 55.378 56.287 -0.005 0.000 0.808 186 K CB 2.190 34.710 32.500 0.033 0.000 1.189 186 K HN 0.153 nan 8.250 nan 0.000 0.428 187 I N 1.338 121.849 120.570 -0.098 0.000 2.406 187 I HA 0.153 4.323 4.170 -0.001 0.000 0.290 187 I C -0.822 175.183 176.117 -0.186 0.000 0.999 187 I CA -0.700 60.459 61.300 -0.235 0.000 1.124 187 I CB 1.706 39.375 38.000 -0.552 0.000 1.289 187 I HN 0.573 nan 8.210 nan 0.000 0.441 188 D N 6.217 126.549 120.400 -0.113 0.000 2.485 188 D HA 0.198 4.837 4.640 -0.001 0.000 0.221 188 D C -0.985 175.317 176.300 0.005 0.000 1.112 188 D CA -0.236 53.762 54.000 -0.003 0.000 0.911 188 D CB 0.244 41.080 40.800 0.061 0.000 1.019 188 D HN 0.128 nan 8.370 nan 0.000 0.516 189 Y N 1.791 122.103 120.300 0.020 0.000 2.402 189 Y HA 0.202 4.752 4.550 -0.001 0.000 0.333 189 Y C 1.460 177.368 175.900 0.012 0.000 1.076 189 Y CA 0.202 58.301 58.100 -0.002 0.000 1.299 189 Y CB 1.351 39.804 38.460 -0.012 0.000 1.197 189 Y HN 0.390 nan 8.280 nan 0.000 0.517 190 Q N 2.756 122.668 119.800 0.188 0.000 2.127 190 Q HA 0.278 4.618 4.340 -0.001 0.000 0.222 190 Q C -0.072 175.980 176.000 0.086 0.000 0.794 190 Q CA -0.024 55.849 55.803 0.118 0.000 1.010 190 Q CB 1.189 29.991 28.738 0.106 0.000 1.170 190 Q HN 0.521 nan 8.270 nan 0.000 0.479 191 R N -0.310 120.242 120.500 0.085 0.000 2.752 191 R HA 0.597 4.937 4.340 -0.001 0.000 0.271 191 R C -0.982 175.319 176.300 0.002 0.000 1.026 191 R CA -0.395 55.731 56.100 0.044 0.000 0.901 191 R CB 1.641 31.973 30.300 0.053 0.000 1.243 191 R HN -0.057 nan 8.270 nan 0.000 0.463 192 T N 1.278 115.821 114.554 -0.018 0.000 3.012 192 T HA 0.470 4.820 4.350 -0.001 0.000 0.330 192 T C -2.760 171.928 174.700 -0.020 0.000 1.321 192 T CA -1.223 60.850 62.100 -0.045 0.000 1.067 192 T CB 1.494 70.326 68.868 -0.060 0.000 1.235 192 T HN 0.362 nan 8.240 nan 0.000 0.479 193 P HA 0.307 nan 4.420 nan 0.000 0.267 193 P C 0.321 177.623 177.300 0.005 0.000 1.205 193 P CA -0.247 62.853 63.100 -0.001 0.000 0.765 193 P CB 0.984 32.710 31.700 0.043 0.000 0.828 194 A N 4.447 127.219 122.820 -0.079 0.000 2.072 194 A HA 0.004 4.324 4.320 -0.001 0.000 0.216 194 A C 1.234 178.754 177.584 -0.107 0.000 1.156 194 A CA 0.385 52.365 52.037 -0.095 0.000 0.701 194 A CB -0.174 18.753 19.000 -0.121 0.000 0.816 194 A HN 0.415 nan 8.150 nan 0.000 0.458 195 R N 0.996 121.439 120.500 -0.094 0.000 2.694 195 R HA 0.175 4.514 4.340 -0.001 0.000 0.268 195 R C -0.464 175.794 176.300 -0.070 0.000 1.061 195 R CA -0.057 55.988 56.100 -0.091 0.000 1.133 195 R CB 0.259 30.537 30.300 -0.036 0.000 1.020 195 R HN 0.303 nan 8.270 nan 0.000 0.475 196 K N 2.631 122.954 120.400 -0.129 0.000 2.416 196 K HA 0.007 4.326 4.320 -0.001 0.000 0.283 196 K C -0.144 176.529 176.600 0.121 0.000 1.037 196 K CA 0.303 56.538 56.287 -0.087 0.000 0.995 196 K CB 0.187 32.642 32.500 -0.075 0.000 0.938 196 K HN 0.604 nan 8.250 nan 0.000 0.475 197 H N -0.023 119.089 119.070 0.069 0.000 2.834 197 H HA 0.408 4.964 4.556 -0.001 0.000 0.369 197 H C 0.683 176.005 175.328 -0.009 0.000 1.174 197 H CA -0.334 55.737 56.048 0.039 0.000 1.165 197 H CB 1.011 30.778 29.762 0.008 0.000 1.820 197 H HN 0.666 nan 8.280 nan 0.000 0.558 198 T N -0.925 113.726 114.554 0.161 0.000 13.815 198 T HA -0.391 3.959 4.350 -0.001 0.000 0.419 198 T C 1.787 176.485 174.700 -0.005 0.000 1.441 198 T CA 2.933 65.070 62.100 0.062 0.000 2.340 198 T CB -2.266 66.671 68.868 0.116 0.000 2.774 198 T HN 1.349 nan 8.240 nan 0.000 0.428 199 S N 1.715 117.417 115.700 0.003 0.000 2.507 199 S HA 0.064 4.533 4.470 -0.001 0.000 0.235 199 S C 1.089 175.652 174.600 -0.063 0.000 0.988 199 S CA 1.258 59.436 58.200 -0.036 0.000 0.944 199 S CB -0.275 62.912 63.200 -0.022 0.000 0.762 199 S HN 0.717 nan 8.310 nan 0.000 0.526 200 D N 2.100 122.459 120.400 -0.068 0.000 2.325 200 D HA 0.164 4.803 4.640 -0.001 0.000 0.225 200 D C 0.739 177.028 176.300 -0.019 0.000 1.096 200 D CA 0.381 54.340 54.000 -0.068 0.000 0.844 200 D CB 0.470 41.201 40.800 -0.115 0.000 0.925 200 D HN 0.675 nan 8.370 nan 0.000 0.513 201 T N -2.686 111.800 114.554 -0.113 0.000 2.942 201 T HA 0.490 4.840 4.350 -0.001 0.000 0.289 201 T C -2.337 172.067 174.700 -0.492 0.000 1.044 201 T CA -1.704 60.189 62.100 -0.346 0.000 1.023 201 T CB 3.051 71.664 68.868 -0.426 0.000 1.123 201 T HN -0.273 nan 8.240 nan 0.000 0.512 202 P HA 0.276 nan 4.420 nan 0.000 0.261 202 P C -0.668 176.249 177.300 -0.639 0.000 1.352 202 P CA -0.355 62.353 63.100 -0.654 0.000 0.891 202 P CB -0.183 31.143 31.700 -0.623 0.000 1.383 203 F N 1.383 121.181 119.950 -0.253 0.000 2.424 203 F HA 0.357 4.884 4.527 -0.001 0.000 0.356 203 F C 0.930 176.619 175.800 -0.185 0.000 1.110 203 F CA -0.875 56.984 58.000 -0.234 0.000 1.161 203 F CB 0.593 39.398 39.000 -0.325 0.000 1.115 203 F HN -0.164 nan 8.300 nan 0.000 0.507 204 D N 3.513 123.933 120.400 0.034 0.000 2.440 204 D HA 0.231 4.870 4.640 -0.001 0.000 0.252 204 D C 0.430 176.741 176.300 0.019 0.000 1.180 204 D CA -0.156 53.842 54.000 -0.004 0.000 0.894 204 D CB 1.835 42.623 40.800 -0.020 0.000 1.111 204 D HN 0.433 nan 8.370 nan 0.000 0.544 205 V N 1.801 121.724 119.914 0.015 0.000 3.608 205 V HA 0.007 4.127 4.120 -0.001 0.000 0.269 205 V C 2.158 178.281 176.094 0.048 0.000 1.245 205 V CA 0.985 63.317 62.300 0.053 0.000 1.138 205 V CB -0.313 31.577 31.823 0.111 0.000 0.841 205 V HN 0.494 nan 8.190 nan 0.000 0.451 206 S N 1.903 117.618 115.700 0.025 0.000 2.389 206 S HA -0.337 4.133 4.470 -0.001 0.000 0.231 206 S C 1.753 176.367 174.600 0.023 0.000 1.052 206 S CA 2.323 60.535 58.200 0.021 0.000 1.053 206 S CB -0.567 62.637 63.200 0.007 0.000 0.886 206 S HN 0.594 nan 8.310 nan 0.000 0.456 207 K N 0.656 121.069 120.400 0.022 0.000 2.374 207 K HA 0.475 4.795 4.320 -0.001 0.000 0.196 207 K C 0.001 176.616 176.600 0.025 0.000 1.023 207 K CA -0.093 56.206 56.287 0.020 0.000 1.103 207 K CB 0.032 32.541 32.500 0.014 0.000 0.848 207 K HN 0.444 nan 8.250 nan 0.000 0.528 208 L N 0.864 122.109 121.223 0.036 0.000 2.349 208 L HA 0.191 4.531 4.340 -0.001 0.000 0.275 208 L C 0.593 177.487 176.870 0.040 0.000 1.115 208 L CA 0.125 54.990 54.840 0.041 0.000 0.820 208 L CB 0.925 43.021 42.059 0.062 0.000 1.135 208 L HN 0.205 nan 8.230 nan 0.000 0.445 209 N N 0.768 119.484 118.700 0.026 0.000 2.227 209 N HA 0.038 4.778 4.740 -0.001 0.000 0.196 209 N C -0.456 175.057 175.510 0.006 0.000 1.142 209 N CA -0.164 52.895 53.050 0.016 0.000 0.887 209 N CB 0.871 39.362 38.487 0.007 0.000 1.022 209 N HN 0.719 nan 8.380 nan 0.000 0.500 210 E N -0.051 120.154 120.200 0.009 0.000 2.449 210 E HA 0.548 4.897 4.350 -0.001 0.000 0.278 210 E C -1.731 174.875 176.600 0.010 0.000 0.992 210 E CA -0.892 55.504 56.400 -0.008 0.000 0.807 210 E CB 1.483 31.169 29.700 -0.024 0.000 1.350 210 E HN -0.219 nan 8.360 nan 0.000 0.462 211 L N 1.434 122.654 121.223 -0.004 0.000 2.370 211 L HA 0.543 4.883 4.340 -0.001 0.000 0.266 211 L C -2.439 174.418 176.870 -0.021 0.000 1.002 211 L CA -2.224 52.628 54.840 0.021 0.000 0.818 211 L CB 1.784 43.884 42.059 0.068 0.000 1.325 211 L HN 0.587 nan 8.230 nan 0.000 0.418 212 P HA 0.002 nan 4.420 nan 0.000 0.265 212 P C -0.990 176.253 177.300 -0.095 0.000 1.187 212 P CA -0.119 62.952 63.100 -0.049 0.000 0.766 212 P CB 0.279 31.971 31.700 -0.012 0.000 0.820 213 K N 1.825 122.094 120.400 -0.219 0.000 2.402 213 K HA 0.263 4.582 4.320 -0.001 0.000 0.285 213 K C -0.363 176.089 176.600 -0.247 0.000 1.054 213 K CA -0.149 55.874 56.287 -0.440 0.000 1.001 213 K CB 0.249 32.142 32.500 -1.012 0.000 0.946 213 K HN 0.249 nan 8.250 nan 0.000 0.473 214 V N 2.527 122.444 119.914 0.005 0.000 2.482 214 V HA 0.339 4.458 4.120 -0.001 0.000 0.295 214 V C 0.365 176.650 176.094 0.317 0.000 1.026 214 V CA -0.960 61.465 62.300 0.208 0.000 0.856 214 V CB 1.799 33.710 31.823 0.146 0.000 1.001 214 V HN 0.927 nan 8.190 nan 0.000 0.424 215 G N 4.250 113.275 108.800 0.376 0.000 2.461 215 G HA2 0.817 4.776 3.960 -0.001 0.000 0.329 215 G HA3 0.817 4.776 3.960 -0.001 0.000 0.329 215 G C -0.886 174.064 174.900 0.084 0.000 1.170 215 G CA -0.671 44.529 45.100 0.167 0.000 0.935 215 G HN 0.612 nan 8.290 nan 0.000 0.492 216 I N 0.720 121.326 120.570 0.059 0.000 2.436 216 I HA 0.382 4.551 4.170 -0.001 0.000 0.289 216 I C -0.186 175.963 176.117 0.053 0.000 1.010 216 I CA -1.114 60.223 61.300 0.061 0.000 1.098 216 I CB 2.009 40.066 38.000 0.095 0.000 1.266 216 I HN 0.333 nan 8.210 nan 0.000 0.434 217 V N 2.993 122.933 119.914 0.044 0.000 2.513 217 V HA 0.490 4.609 4.120 -0.001 0.000 0.299 217 V C -1.033 175.144 176.094 0.138 0.000 1.035 217 V CA -0.807 61.538 62.300 0.074 0.000 0.889 217 V CB 1.595 33.431 31.823 0.022 0.000 0.988 217 V HN 0.602 nan 8.190 nan 0.000 0.440 218 Y N 3.622 123.962 120.300 0.067 0.000 2.308 218 Y HA 0.533 5.082 4.550 -0.001 0.000 0.329 218 Y C 0.349 176.375 175.900 0.210 0.000 1.111 218 Y CA 0.053 58.224 58.100 0.117 0.000 1.179 218 Y CB 1.498 40.017 38.460 0.097 0.000 1.201 218 Y HN 0.877 nan 8.280 nan 0.000 0.483 219 N N 4.347 123.022 118.700 -0.042 0.000 2.399 219 N HA 0.453 5.193 4.740 -0.001 0.000 0.295 219 N C -1.748 173.806 175.510 0.073 0.000 1.048 219 N CA -0.354 52.672 53.050 -0.041 0.000 0.886 219 N CB 1.265 39.691 38.487 -0.101 0.000 1.185 219 N HN 0.504 nan 8.380 nan 0.000 0.487 220 Y N -1.125 119.146 120.300 -0.047 0.000 2.750 220 Y HA 0.708 5.257 4.550 -0.001 0.000 0.335 220 Y C -0.882 174.959 175.900 -0.099 0.000 1.252 220 Y CA -1.950 56.137 58.100 -0.022 0.000 1.064 220 Y CB 0.186 38.691 38.460 0.075 0.000 1.321 220 Y HN 0.465 nan 8.280 nan 0.000 0.451 221 A N 1.377 124.205 122.820 0.012 0.000 2.531 221 A HA 0.238 4.558 4.320 -0.001 0.000 0.236 221 A C 0.603 177.997 177.584 -0.318 0.000 1.062 221 A CA 0.758 52.745 52.037 -0.084 0.000 0.760 221 A CB -0.974 18.050 19.000 0.039 0.000 0.995 221 A HN 1.134 nan 8.150 nan 0.000 0.501 222 N N -1.152 117.214 118.700 -0.557 0.000 2.725 222 N HA -0.165 4.574 4.740 -0.001 0.000 0.249 222 N C 0.159 175.102 175.510 -0.945 0.000 1.103 222 N CA 0.522 53.188 53.050 -0.639 0.000 0.707 222 N CB -1.134 37.250 38.487 -0.172 0.000 1.043 222 N HN 1.281 nan 8.380 nan 0.000 0.553 223 A N 0.096 121.891 122.820 -1.709 0.000 2.546 223 A HA 0.321 4.641 4.320 -0.001 0.000 0.243 223 A C 0.734 177.939 177.584 -0.631 0.000 1.063 223 A CA 0.629 51.787 52.037 -1.465 0.000 0.757 223 A CB 0.497 18.774 19.000 -1.205 0.000 0.991 223 A HN 0.402 nan 8.150 nan 0.000 0.503 224 S N 0.350 115.890 115.700 -0.266 0.000 2.565 224 S HA 0.291 4.761 4.470 -0.001 0.000 0.274 224 S C 0.837 175.435 174.600 -0.004 0.000 1.309 224 S CA 0.023 58.196 58.200 -0.046 0.000 1.043 224 S CB 0.485 63.714 63.200 0.049 0.000 0.939 224 S HN 0.756 nan 8.310 nan 0.000 0.504 225 D N 3.872 124.291 120.400 0.031 0.000 2.339 225 D HA 0.012 4.651 4.640 -0.001 0.000 0.217 225 D C 1.476 177.791 176.300 0.025 0.000 1.050 225 D CA 0.022 54.046 54.000 0.040 0.000 0.856 225 D CB -0.072 40.763 40.800 0.058 0.000 0.922 225 D HN 0.346 nan 8.370 nan 0.000 0.518 226 L N 0.712 121.949 121.223 0.023 0.000 2.012 226 L HA -0.002 4.338 4.340 -0.001 0.000 0.210 226 L C -0.384 176.486 176.870 -0.001 0.000 1.073 226 L CA 1.584 56.432 54.840 0.013 0.000 0.748 226 L CB -1.865 40.203 42.059 0.015 0.000 0.891 226 L HN 0.109 nan 8.230 nan 0.000 0.431 227 P HA -0.098 nan 4.420 nan 0.000 0.216 227 P C 1.555 178.827 177.300 -0.046 0.000 1.153 227 P CA 1.723 64.813 63.100 -0.017 0.000 0.848 227 P CB -0.005 31.705 31.700 0.016 0.000 0.787 228 A N -0.322 122.483 122.820 -0.026 0.000 1.969 228 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 228 A C 2.096 179.656 177.584 -0.040 0.000 1.169 228 A CA 1.450 53.463 52.037 -0.041 0.000 0.635 228 A CB -0.914 18.072 19.000 -0.023 0.000 0.810 228 A HN 0.111 nan 8.150 nan 0.000 0.445 229 K N -0.338 120.049 120.400 -0.020 0.000 2.097 229 K HA 0.007 4.326 4.320 -0.001 0.000 0.205 229 K C 2.267 178.849 176.600 -0.030 0.000 1.050 229 K CA 0.922 57.203 56.287 -0.011 0.000 0.938 229 K CB -0.237 32.266 32.500 0.005 0.000 0.718 229 K HN 0.439 nan 8.250 nan 0.000 0.442 230 A N 1.386 124.174 122.820 -0.053 0.000 1.898 230 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 230 A C 2.076 179.576 177.584 -0.139 0.000 1.181 230 A CA 1.159 53.151 52.037 -0.074 0.000 0.620 230 A CB -0.579 18.373 19.000 -0.081 0.000 0.819 230 A HN 0.138 nan 8.150 nan 0.000 0.442 231 L N -0.485 120.599 121.223 -0.232 0.000 2.017 231 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 231 L C 2.529 179.309 176.870 -0.150 0.000 1.073 231 L CA 1.203 55.773 54.840 -0.451 0.000 0.745 231 L CB -0.756 41.011 42.059 -0.487 0.000 0.894 231 L HN 0.241 nan 8.230 nan 0.000 0.432 232 V N -0.354 119.533 119.914 -0.044 0.000 2.295 232 V HA -0.284 3.836 4.120 -0.001 0.000 0.246 232 V C 2.151 178.277 176.094 0.054 0.000 1.049 232 V CA 1.875 64.198 62.300 0.038 0.000 1.024 232 V CB -0.538 31.304 31.823 0.032 0.000 0.648 232 V HN 0.403 nan 8.190 nan 0.000 0.447 233 D N 0.557 120.972 120.400 0.026 0.000 2.149 233 D HA -0.120 4.520 4.640 -0.001 0.000 0.198 233 D C 1.961 178.296 176.300 0.059 0.000 0.990 233 D CA 1.664 55.684 54.000 0.034 0.000 0.839 233 D CB -0.193 40.616 40.800 0.015 0.000 0.948 233 D HN 0.470 nan 8.370 nan 0.000 0.460 234 A N -0.361 122.508 122.820 0.083 0.000 2.259 234 A HA 0.395 4.715 4.320 -0.001 0.000 0.208 234 A C 1.450 179.162 177.584 0.213 0.000 1.201 234 A CA 0.848 52.977 52.037 0.154 0.000 0.824 234 A CB -0.377 18.753 19.000 0.216 0.000 0.838 234 A HN 0.220 nan 8.150 nan 0.000 0.485 235 G N -1.153 107.755 108.800 0.179 0.000 2.298 235 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.287 235 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.287 235 G C -0.171 174.847 174.900 0.198 0.000 1.075 235 G CA 0.081 45.272 45.100 0.152 0.000 0.960 235 G HN 0.347 nan 8.290 nan 0.000 0.502 236 Y N 0.156 120.469 120.300 0.021 0.000 2.379 236 Y HA 0.230 4.780 4.550 -0.001 0.000 0.337 236 Y C 1.721 177.638 175.900 0.028 0.000 1.238 236 Y CA -0.149 57.964 58.100 0.021 0.000 1.405 236 Y CB 0.647 39.118 38.460 0.019 0.000 1.310 236 Y HN 0.263 nan 8.280 nan 0.000 0.569 237 D N 0.594 121.026 120.400 0.053 0.000 2.240 237 D HA 0.114 4.754 4.640 -0.001 0.000 0.206 237 D C 0.624 176.979 176.300 0.093 0.000 0.963 237 D CA 0.897 54.928 54.000 0.051 0.000 0.863 237 D CB 0.435 41.233 40.800 -0.002 0.000 0.973 237 D HN 0.608 nan 8.370 nan 0.000 0.501 238 G N 0.137 109.013 108.800 0.126 0.000 2.667 238 G HA2 0.619 4.578 3.960 -0.001 0.000 0.298 238 G HA3 0.619 4.578 3.960 -0.001 0.000 0.298 238 G C -1.366 173.627 174.900 0.156 0.000 1.377 238 G CA -0.516 44.658 45.100 0.123 0.000 0.964 238 G HN -0.014 nan 8.290 nan 0.000 0.493 239 I N 1.268 121.888 120.570 0.083 0.000 2.478 239 I HA 0.308 4.477 4.170 -0.001 0.000 0.287 239 I C -0.487 175.617 176.117 -0.021 0.000 1.042 239 I CA -0.946 60.379 61.300 0.042 0.000 1.067 239 I CB 2.404 40.403 38.000 -0.002 0.000 1.233 239 I HN 0.144 nan 8.210 nan 0.000 0.431 240 V N 4.630 124.546 119.914 0.003 0.000 2.481 240 V HA 0.355 4.474 4.120 -0.001 0.000 0.286 240 V C 0.218 176.276 176.094 -0.060 0.000 1.042 240 V CA -0.340 61.945 62.300 -0.025 0.000 0.928 240 V CB 1.830 33.685 31.823 0.053 0.000 0.986 240 V HN 0.765 nan 8.190 nan 0.000 0.462 241 S N 4.067 119.691 115.700 -0.127 0.000 2.433 241 S HA 0.672 5.142 4.470 -0.001 0.000 0.310 241 S C 0.007 174.540 174.600 -0.112 0.000 1.097 241 S CA -0.360 57.755 58.200 -0.141 0.000 1.103 241 S CB 1.105 64.153 63.200 -0.254 0.000 0.992 241 S HN 1.063 nan 8.310 nan 0.000 0.469 242 A N 4.788 127.558 122.820 -0.084 0.000 2.798 242 A HA 0.633 4.953 4.320 -0.001 0.000 0.316 242 A C 0.810 178.246 177.584 -0.247 0.000 1.506 242 A CA -0.298 51.664 52.037 -0.126 0.000 1.162 242 A CB -0.685 18.279 19.000 -0.060 0.000 1.138 242 A HN 0.996 nan 8.150 nan 0.000 0.532 243 G N 0.412 109.098 108.800 -0.190 0.000 2.557 243 G HA2 0.511 4.471 3.960 -0.001 0.000 0.292 243 G HA3 0.511 4.471 3.960 -0.001 0.000 0.292 243 G C 0.201 174.999 174.900 -0.171 0.000 1.237 243 G CA 0.070 45.064 45.100 -0.178 0.000 0.978 243 G HN 1.374 nan 8.290 nan 0.000 0.498 244 V N -0.947 118.900 119.914 -0.111 0.000 2.607 244 V HA 0.752 4.871 4.120 -0.001 0.000 0.289 244 V C 1.273 177.343 176.094 -0.040 0.000 1.053 244 V CA 0.254 62.510 62.300 -0.072 0.000 0.996 244 V CB 0.208 32.016 31.823 -0.026 0.000 0.995 244 V HN 2.181 nan 8.190 nan 0.000 0.476 245 G N 3.495 112.278 108.800 -0.028 0.000 2.614 245 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.303 245 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.303 245 G C 0.505 175.395 174.900 -0.016 0.000 1.270 245 G CA 0.736 45.828 45.100 -0.013 0.000 0.988 245 G HN 1.407 nan 8.290 nan 0.000 0.551 246 N N 2.847 121.545 118.700 -0.004 0.000 3.167 246 N HA 0.374 5.113 4.740 -0.001 0.000 0.318 246 N C 1.494 176.999 175.510 -0.008 0.000 1.268 246 N CA 1.677 54.726 53.050 -0.001 0.000 1.197 246 N CB -1.123 37.371 38.487 0.011 0.000 1.464 246 N HN 2.015 nan 8.380 nan 0.000 0.555 247 G N 0.638 109.419 108.800 -0.031 0.000 2.143 247 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.248 247 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.248 247 G C -0.017 174.842 174.900 -0.068 0.000 0.991 247 G CA -0.271 44.794 45.100 -0.058 0.000 0.689 247 G HN 0.521 nan 8.290 nan 0.000 0.522 248 N N -0.165 118.514 118.700 -0.034 0.000 2.508 248 N HA 0.515 5.255 4.740 -0.001 0.000 0.264 248 N C 0.256 175.751 175.510 -0.026 0.000 1.216 248 N CA 0.172 53.219 53.050 -0.004 0.000 0.943 248 N CB 1.032 39.543 38.487 0.039 0.000 1.113 248 N HN 0.230 nan 8.380 nan 0.000 0.447 249 L N 1.641 122.871 121.223 0.010 0.000 2.331 249 L HA 0.360 4.699 4.340 -0.001 0.000 0.275 249 L C -0.067 176.883 176.870 0.134 0.000 1.022 249 L CA -0.869 53.975 54.840 0.008 0.000 0.812 249 L CB 0.474 42.441 42.059 -0.152 0.000 1.257 249 L HN 0.411 nan 8.230 nan 0.000 0.435 250 Y N 2.226 122.508 120.300 -0.030 0.000 2.319 250 Y HA 0.107 4.657 4.550 -0.001 0.000 0.328 250 Y C 1.635 177.548 175.900 0.021 0.000 1.133 250 Y CA -0.110 57.967 58.100 -0.038 0.000 1.265 250 Y CB 0.827 39.202 38.460 -0.142 0.000 1.218 250 Y HN 0.684 nan 8.280 nan 0.000 0.508 251 K N 2.124 122.157 120.400 -0.612 0.000 2.081 251 K HA -0.319 4.001 4.320 -0.001 0.000 0.222 251 K C 1.574 178.085 176.600 -0.147 0.000 1.055 251 K CA 2.858 58.893 56.287 -0.420 0.000 0.954 251 K CB -0.704 31.443 32.500 -0.589 0.000 0.732 251 K HN 0.862 nan 8.250 nan 0.000 0.458 252 S N -0.140 115.522 115.700 -0.064 0.000 2.453 252 S HA -0.040 4.430 4.470 -0.001 0.000 0.231 252 S C 2.167 176.840 174.600 0.122 0.000 1.005 252 S CA 1.059 59.315 58.200 0.093 0.000 0.949 252 S CB -0.079 63.225 63.200 0.173 0.000 0.774 252 S HN 0.166 nan 8.310 nan 0.000 0.510 253 V N 0.785 120.797 119.914 0.163 0.000 2.379 253 V HA 0.020 4.139 4.120 -0.001 0.000 0.243 253 V C 1.999 178.138 176.094 0.074 0.000 1.035 253 V CA 1.236 63.590 62.300 0.089 0.000 1.035 253 V CB -0.876 30.983 31.823 0.059 0.000 0.673 253 V HN 0.451 nan 8.190 nan 0.000 0.457 254 F N 1.683 121.604 119.950 -0.047 0.000 2.202 254 F HA -0.183 4.343 4.527 -0.001 0.000 0.301 254 F C 2.061 177.847 175.800 -0.023 0.000 1.082 254 F CA 1.621 59.584 58.000 -0.061 0.000 1.313 254 F CB -0.400 38.534 39.000 -0.110 0.000 1.024 254 F HN 0.232 nan 8.300 nan 0.000 0.495 255 D N -0.690 119.863 120.400 0.255 0.000 2.077 255 D HA -0.136 4.504 4.640 -0.001 0.000 0.196 255 D C 2.312 178.700 176.300 0.147 0.000 0.986 255 D CA 2.167 56.270 54.000 0.171 0.000 0.829 255 D CB -0.809 40.038 40.800 0.077 0.000 0.983 255 D HN 0.199 nan 8.370 nan 0.000 0.453 256 T N 1.554 116.169 114.554 0.102 0.000 2.699 256 T HA -0.129 4.221 4.350 -0.001 0.000 0.268 256 T C 2.182 176.936 174.700 0.091 0.000 1.036 256 T CA 0.762 62.908 62.100 0.077 0.000 1.147 256 T CB -0.294 68.601 68.868 0.045 0.000 0.862 256 T HN 0.125 nan 8.240 nan 0.000 0.446 257 L N 0.496 121.768 121.223 0.082 0.000 2.072 257 L HA 0.020 4.360 4.340 -0.001 0.000 0.205 257 L C 3.120 180.190 176.870 0.332 0.000 1.079 257 L CA 1.053 55.942 54.840 0.082 0.000 0.752 257 L CB -0.758 41.190 42.059 -0.184 0.000 0.906 257 L HN 0.249 nan 8.230 nan 0.000 0.436 258 A N -0.132 122.944 122.820 0.427 0.000 1.940 258 A HA -0.193 4.127 4.320 -0.001 0.000 0.219 258 A C 2.346 180.096 177.584 0.278 0.000 1.176 258 A CA 2.377 54.664 52.037 0.416 0.000 0.631 258 A CB -0.793 18.427 19.000 0.368 0.000 0.814 258 A HN 0.397 nan 8.150 nan 0.000 0.446 259 T N 0.038 114.718 114.554 0.209 0.000 2.770 259 T HA 0.101 4.451 4.350 -0.001 0.000 0.263 259 T C 2.304 177.083 174.700 0.132 0.000 1.039 259 T CA 1.343 63.529 62.100 0.144 0.000 1.142 259 T CB -0.494 68.439 68.868 0.108 0.000 0.868 259 T HN 0.581 nan 8.240 nan 0.000 0.435 260 A N 1.734 124.635 122.820 0.135 0.000 1.908 260 A HA 0.049 4.369 4.320 -0.001 0.000 0.218 260 A C 2.645 180.312 177.584 0.138 0.000 1.181 260 A CA 2.031 54.137 52.037 0.115 0.000 0.627 260 A CB -1.209 17.847 19.000 0.094 0.000 0.818 260 A HN 0.510 nan 8.150 nan 0.000 0.445 261 A N -0.458 122.486 122.820 0.205 0.000 1.883 261 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 261 A C 2.099 179.766 177.584 0.138 0.000 1.186 261 A CA 2.221 54.391 52.037 0.222 0.000 0.624 261 A CB -0.491 18.736 19.000 0.379 0.000 0.822 261 A HN 0.493 nan 8.150 nan 0.000 0.444 262 K N -0.532 119.941 120.400 0.123 0.000 2.152 262 K HA -0.126 4.194 4.320 -0.001 0.000 0.206 262 K C 1.553 178.192 176.600 0.066 0.000 1.048 262 K CA 1.795 58.129 56.287 0.078 0.000 0.933 262 K CB -0.209 32.338 32.500 0.078 0.000 0.721 262 K HN 0.686 nan 8.250 nan 0.000 0.447 263 T N -3.625 110.974 114.554 0.075 0.000 3.186 263 T HA 0.294 4.643 4.350 -0.001 0.000 0.257 263 T C 0.758 175.496 174.700 0.064 0.000 1.029 263 T CA 0.025 62.163 62.100 0.063 0.000 0.916 263 T CB 0.642 69.547 68.868 0.062 0.000 1.041 263 T HN 0.248 nan 8.240 nan 0.000 0.562 264 G N 0.742 109.585 108.800 0.071 0.000 2.164 264 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.212 264 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.212 264 G C -0.103 174.844 174.900 0.078 0.000 1.031 264 G CA -0.216 44.925 45.100 0.069 0.000 0.730 264 G HN 0.678 nan 8.290 nan 0.000 0.501 265 T N 0.573 115.183 114.554 0.093 0.000 2.807 265 T HA 0.735 5.084 4.350 -0.001 0.000 0.279 265 T C 0.506 175.268 174.700 0.103 0.000 0.993 265 T CA 0.387 62.545 62.100 0.097 0.000 0.970 265 T CB 1.832 70.760 68.868 0.100 0.000 0.950 265 T HN 1.397 nan 8.240 nan 0.000 0.441 266 A N 2.865 125.740 122.820 0.092 0.000 2.409 266 A HA 0.602 4.921 4.320 -0.001 0.000 0.262 266 A C -0.230 177.385 177.584 0.053 0.000 1.113 266 A CA -0.372 51.717 52.037 0.087 0.000 0.790 266 A CB 0.147 19.201 19.000 0.090 0.000 1.046 266 A HN 0.680 nan 8.150 nan 0.000 0.496 267 V N 4.178 124.110 119.914 0.030 0.000 2.443 267 V HA 0.333 4.453 4.120 -0.001 0.000 0.293 267 V C -0.387 175.585 176.094 -0.204 0.000 1.021 267 V CA -0.480 61.749 62.300 -0.119 0.000 0.848 267 V CB 1.605 33.268 31.823 -0.266 0.000 0.998 267 V HN 0.655 nan 8.190 nan 0.000 0.424 268 V N 5.975 125.742 119.914 -0.244 0.000 2.398 268 V HA 0.487 4.607 4.120 -0.001 0.000 0.286 268 V C 0.258 176.164 176.094 -0.313 0.000 1.026 268 V CA -0.741 61.366 62.300 -0.321 0.000 0.868 268 V CB 1.802 33.401 31.823 -0.374 0.000 0.982 268 V HN 0.762 nan 8.190 nan 0.000 0.443 269 R N 2.845 123.161 120.500 -0.307 0.000 2.198 269 R HA 0.546 4.885 4.340 -0.001 0.000 0.339 269 R C 0.053 176.251 176.300 -0.169 0.000 1.020 269 R CA 0.014 55.951 56.100 -0.272 0.000 0.864 269 R CB 1.489 31.640 30.300 -0.249 0.000 1.105 269 R HN 0.762 nan 8.270 nan 0.000 0.463 270 S N 1.259 116.880 115.700 -0.131 0.000 2.786 270 S HA 0.590 5.060 4.470 -0.001 0.000 0.302 270 S C -0.831 173.725 174.600 -0.072 0.000 1.080 270 S CA -0.550 57.611 58.200 -0.064 0.000 0.925 270 S CB 1.739 64.931 63.200 -0.014 0.000 1.325 270 S HN 0.437 nan 8.310 nan 0.000 0.576 271 S N -0.998 114.673 115.700 -0.048 0.000 2.536 271 S HA 0.375 4.845 4.470 -0.001 0.000 0.271 271 S C 0.469 175.027 174.600 -0.070 0.000 1.134 271 S CA -0.613 57.544 58.200 -0.071 0.000 0.897 271 S CB 1.241 64.413 63.200 -0.046 0.000 1.094 271 S HN 0.787 nan 8.310 nan 0.000 0.473 272 R N 2.235 122.646 120.500 -0.148 0.000 2.152 272 R HA 0.075 4.414 4.340 -0.001 0.000 0.232 272 R C 0.338 176.623 176.300 -0.024 0.000 1.117 272 R CA 0.904 56.923 56.100 -0.135 0.000 0.981 272 R CB -0.991 29.086 30.300 -0.371 0.000 0.870 272 R HN 0.343 nan 8.270 nan 0.000 0.451 273 V N 4.242 124.137 119.914 -0.033 0.000 2.540 273 V HA 0.006 4.125 4.120 -0.001 0.000 0.297 273 V C -0.986 175.110 176.094 0.004 0.000 1.024 273 V CA -0.970 61.326 62.300 -0.007 0.000 1.105 273 V CB 1.065 32.880 31.823 -0.012 0.000 0.938 273 V HN 0.299 nan 8.190 nan 0.000 0.482 274 P HA -0.055 nan 4.420 nan 0.000 0.222 274 P C 0.501 177.801 177.300 0.000 0.000 1.147 274 P CA 1.115 64.221 63.100 0.010 0.000 0.790 274 P CB 0.171 31.876 31.700 0.009 0.000 0.780 275 T N -5.087 109.463 114.554 -0.007 0.000 2.883 275 T HA 0.639 4.989 4.350 -0.001 0.000 0.296 275 T C 0.024 174.710 174.700 -0.022 0.000 1.117 275 T CA -0.079 62.010 62.100 -0.019 0.000 1.006 275 T CB 1.986 70.836 68.868 -0.030 0.000 1.191 275 T HN 0.317 nan 8.240 nan 0.000 0.508 276 G N -0.088 108.690 108.800 -0.037 0.000 2.712 276 G HA2 0.446 4.406 3.960 -0.001 0.000 0.683 276 G HA3 0.446 4.406 3.960 -0.001 0.000 0.683 276 G C -0.301 174.598 174.900 -0.003 0.000 1.320 276 G CA -0.270 44.812 45.100 -0.031 0.000 0.847 276 G HN 1.796 nan 8.290 nan 0.000 0.553 277 A N -0.496 122.330 122.820 0.010 0.000 2.325 277 A HA 0.873 5.193 4.320 -0.001 0.000 0.333 277 A C 0.418 178.018 177.584 0.026 0.000 1.155 277 A CA 0.415 52.473 52.037 0.034 0.000 0.814 277 A CB 1.435 20.470 19.000 0.058 0.000 1.206 277 A HN 1.534 nan 8.150 nan 0.000 0.482 278 T N 2.699 117.271 114.554 0.029 0.000 2.747 278 T HA 0.442 4.791 4.350 -0.001 0.000 0.301 278 T C 0.728 175.445 174.700 0.027 0.000 0.952 278 T CA 0.263 62.371 62.100 0.013 0.000 0.983 278 T CB -0.289 68.574 68.868 -0.008 0.000 0.930 278 T HN 0.896 nan 8.240 nan 0.000 0.494 279 T N 2.241 116.814 114.554 0.031 0.000 2.862 279 T HA 0.521 4.870 4.350 -0.001 0.000 0.276 279 T C 0.082 174.808 174.700 0.044 0.000 0.974 279 T CA -1.018 61.106 62.100 0.041 0.000 0.966 279 T CB 0.958 69.849 68.868 0.039 0.000 1.072 279 T HN 0.437 nan 8.240 nan 0.000 0.538 280 Q N 0.105 119.935 119.800 0.050 0.000 2.205 280 Q HA 0.372 4.711 4.340 -0.001 0.000 0.249 280 Q C -0.619 175.413 176.000 0.053 0.000 0.948 280 Q CA -0.662 55.175 55.803 0.057 0.000 0.895 280 Q CB 0.780 29.552 28.738 0.057 0.000 1.249 280 Q HN 0.806 nan 8.270 nan 0.000 0.458 281 D N -1.094 119.341 120.400 0.059 0.000 2.988 281 D HA -0.184 4.456 4.640 -0.001 0.000 0.221 281 D C -0.382 175.947 176.300 0.049 0.000 1.122 281 D CA 0.993 55.023 54.000 0.051 0.000 0.821 281 D CB -1.364 39.460 40.800 0.040 0.000 1.098 281 D HN 0.561 nan 8.370 nan 0.000 0.433 282 A N 0.334 123.189 122.820 0.058 0.000 3.259 282 A HA 0.415 4.735 4.320 -0.001 0.000 0.203 282 A C 1.528 179.150 177.584 0.063 0.000 2.011 282 A CA 0.184 52.253 52.037 0.052 0.000 1.833 282 A CB 0.303 19.332 19.000 0.048 0.000 1.287 282 A HN 0.038 nan 8.150 nan 0.000 0.371 283 E N -0.775 119.471 120.200 0.076 0.000 2.364 283 E HA 0.207 4.557 4.350 -0.001 0.000 0.196 283 E C -0.656 176.028 176.600 0.140 0.000 0.990 283 E CA -0.021 56.431 56.400 0.088 0.000 0.886 283 E CB 0.632 30.378 29.700 0.076 0.000 0.866 283 E HN 0.246 nan 8.360 nan 0.000 0.493 284 V N 2.158 122.178 119.914 0.176 0.000 2.439 284 V HA 0.102 4.222 4.120 -0.001 0.000 0.282 284 V C -0.249 175.998 176.094 0.256 0.000 1.039 284 V CA -0.740 61.725 62.300 0.276 0.000 0.913 284 V CB 1.481 33.482 31.823 0.296 0.000 0.983 284 V HN -0.001 nan 8.190 nan 0.000 0.460 285 D N 3.406 124.006 120.400 0.335 0.000 2.483 285 D HA 0.122 4.761 4.640 -0.001 0.000 0.220 285 D C 0.972 177.413 176.300 0.236 0.000 1.173 285 D CA -0.095 54.036 54.000 0.218 0.000 0.964 285 D CB 0.604 41.479 40.800 0.125 0.000 1.046 285 D HN 0.502 nan 8.370 nan 0.000 0.517 286 D N 2.419 122.929 120.400 0.182 0.000 2.104 286 D HA -0.211 4.428 4.640 -0.001 0.000 0.194 286 D C 1.815 178.138 176.300 0.039 0.000 0.994 286 D CA 1.243 55.341 54.000 0.164 0.000 0.830 286 D CB 0.029 40.918 40.800 0.148 0.000 0.959 286 D HN 0.515 nan 8.370 nan 0.000 0.452 287 A N 1.432 124.255 122.820 0.005 0.000 1.873 287 A HA -0.273 4.046 4.320 -0.001 0.000 0.218 287 A C 2.116 179.610 177.584 -0.151 0.000 1.193 287 A CA 2.318 54.325 52.037 -0.050 0.000 0.629 287 A CB -0.695 18.283 19.000 -0.038 0.000 0.826 287 A HN 0.238 nan 8.150 nan 0.000 0.447 288 K N -2.078 118.169 120.400 -0.254 0.000 2.152 288 K HA -0.184 4.136 4.320 -0.001 0.000 0.206 288 K C 1.428 177.579 176.600 -0.748 0.000 1.048 288 K CA 1.837 57.821 56.287 -0.505 0.000 0.933 288 K CB -0.251 31.836 32.500 -0.688 0.000 0.721 288 K HN 0.592 nan 8.250 nan 0.000 0.447 289 Y N -0.846 119.264 120.300 -0.316 0.000 2.481 289 Y HA 0.259 4.808 4.550 -0.001 0.000 0.258 289 Y C 1.236 176.820 175.900 -0.527 0.000 1.103 289 Y CA 0.315 58.035 58.100 -0.633 0.000 1.287 289 Y CB 0.875 38.463 38.460 -1.454 0.000 1.108 289 Y HN 0.254 nan 8.280 nan 0.000 0.529 290 G N 0.341 109.041 108.800 -0.168 0.000 2.225 290 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.264 290 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.264 290 G C -0.411 174.604 174.900 0.192 0.000 1.060 290 G CA -0.333 44.770 45.100 0.005 0.000 0.833 290 G HN 0.073 nan 8.290 nan 0.000 0.498 291 F N -0.622 119.364 119.950 0.060 0.000 2.397 291 F HA 0.651 5.177 4.527 -0.001 0.000 0.331 291 F C 0.687 176.461 175.800 -0.042 0.000 1.090 291 F CA -2.027 55.967 58.000 -0.009 0.000 1.065 291 F CB 1.872 40.852 39.000 -0.034 0.000 1.184 291 F HN -0.032 nan 8.300 nan 0.000 0.499 292 V N 2.723 122.675 119.914 0.063 0.000 2.398 292 V HA 0.645 4.765 4.120 -0.001 0.000 0.286 292 V C 0.073 176.052 176.094 -0.192 0.000 1.026 292 V CA -1.073 61.169 62.300 -0.096 0.000 0.868 292 V CB 1.197 32.869 31.823 -0.252 0.000 0.982 292 V HN 0.877 nan 8.190 nan 0.000 0.443 293 A N 3.381 126.130 122.820 -0.117 0.000 2.328 293 A HA 0.495 4.815 4.320 -0.001 0.000 0.284 293 A C 1.268 178.768 177.584 -0.140 0.000 1.160 293 A CA 0.228 52.209 52.037 -0.094 0.000 0.818 293 A CB 0.710 19.711 19.000 0.002 0.000 1.087 293 A HN 1.138 nan 8.150 nan 0.000 0.504 294 S N 2.595 118.218 115.700 -0.128 0.000 2.481 294 S HA 0.334 4.803 4.470 -0.001 0.000 0.231 294 S C 1.292 176.044 174.600 0.253 0.000 0.996 294 S CA 0.914 59.135 58.200 0.036 0.000 0.942 294 S CB -0.927 62.316 63.200 0.072 0.000 0.768 294 S HN 2.624 nan 8.310 nan 0.000 0.520 295 G N 1.308 110.196 108.800 0.146 0.000 2.553 295 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.242 295 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.242 295 G C 0.596 175.571 174.900 0.125 0.000 1.277 295 G CA 0.672 45.862 45.100 0.151 0.000 0.910 295 G HN 1.104 nan 8.290 nan 0.000 0.576 296 T N -0.467 114.167 114.554 0.132 0.000 3.163 296 T HA 0.347 4.697 4.350 -0.001 0.000 0.260 296 T C 1.236 175.979 174.700 0.073 0.000 1.156 296 T CA 0.995 63.158 62.100 0.106 0.000 1.072 296 T CB -0.337 68.635 68.868 0.174 0.000 0.937 296 T HN 0.644 nan 8.240 nan 0.000 0.528 297 L N 3.545 124.822 121.223 0.089 0.000 2.369 297 L HA 0.301 4.641 4.340 -0.001 0.000 0.279 297 L C 0.504 177.419 176.870 0.075 0.000 1.108 297 L CA -0.893 53.981 54.840 0.056 0.000 0.852 297 L CB 0.006 42.144 42.059 0.132 0.000 1.169 297 L HN 0.342 nan 8.230 nan 0.000 0.452 298 N N 4.319 123.044 118.700 0.043 0.000 2.371 298 N HA 0.110 4.849 4.740 -0.001 0.000 0.243 298 N C -2.071 173.493 175.510 0.090 0.000 1.287 298 N CA -1.320 51.764 53.050 0.057 0.000 0.911 298 N CB -0.016 38.500 38.487 0.048 0.000 1.142 298 N HN 0.157 nan 8.380 nan 0.000 0.451 299 P HA -0.328 nan 4.420 nan 0.000 0.219 299 P C 1.339 178.727 177.300 0.145 0.000 1.161 299 P CA 2.188 65.350 63.100 0.103 0.000 0.909 299 P CB -0.051 31.709 31.700 0.100 0.000 0.793 300 Q N -0.530 119.361 119.800 0.153 0.000 2.172 300 Q HA -0.130 4.209 4.340 -0.001 0.000 0.200 300 Q C 1.658 177.801 176.000 0.239 0.000 0.964 300 Q CA 1.459 57.379 55.803 0.194 0.000 0.855 300 Q CB -0.846 28.004 28.738 0.187 0.000 0.918 300 Q HN 0.280 nan 8.270 nan 0.000 0.444 301 K N 0.984 121.500 120.400 0.193 0.000 2.103 301 K HA 0.083 4.402 4.320 -0.001 0.000 0.204 301 K C 2.214 179.001 176.600 0.311 0.000 1.052 301 K CA 1.037 57.454 56.287 0.216 0.000 0.945 301 K CB -0.217 32.254 32.500 -0.048 0.000 0.722 301 K HN 0.295 nan 8.250 nan 0.000 0.443 302 A N 1.998 124.989 122.820 0.284 0.000 1.933 302 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 302 A C 2.245 180.067 177.584 0.397 0.000 1.175 302 A CA 1.633 53.932 52.037 0.436 0.000 0.628 302 A CB -0.484 18.735 19.000 0.366 0.000 0.814 302 A HN 0.298 nan 8.150 nan 0.000 0.444 303 R N -0.261 120.413 120.500 0.291 0.000 2.091 303 R HA -0.113 4.227 4.340 -0.001 0.000 0.238 303 R C 1.835 178.293 176.300 0.263 0.000 1.136 303 R CA 1.935 58.191 56.100 0.260 0.000 0.959 303 R CB -0.545 29.897 30.300 0.237 0.000 0.856 303 R HN 0.262 nan 8.270 nan 0.000 0.437 304 V N 1.207 121.297 119.914 0.293 0.000 2.287 304 V HA -0.244 3.876 4.120 -0.001 0.000 0.248 304 V C 2.271 178.362 176.094 -0.005 0.000 1.053 304 V CA 1.721 64.152 62.300 0.219 0.000 1.027 304 V CB -0.587 31.345 31.823 0.181 0.000 0.646 304 V HN 0.355 nan 8.190 nan 0.000 0.447 305 L N -0.609 120.616 121.223 0.003 0.000 2.141 305 L HA -0.049 4.290 4.340 -0.001 0.000 0.209 305 L C 2.057 178.838 176.870 -0.148 0.000 1.094 305 L CA 1.647 56.330 54.840 -0.261 0.000 0.763 305 L CB -0.556 41.227 42.059 -0.460 0.000 0.908 305 L HN 0.310 nan 8.230 nan 0.000 0.437 306 L N -1.101 120.230 121.223 0.180 0.000 2.131 306 L HA -0.127 4.212 4.340 -0.001 0.000 0.206 306 L C 2.407 179.339 176.870 0.103 0.000 1.087 306 L CA 1.500 56.504 54.840 0.274 0.000 0.767 306 L CB -0.511 41.751 42.059 0.338 0.000 0.917 306 L HN 0.344 nan 8.230 nan 0.000 0.441 307 Q N -0.616 119.226 119.800 0.070 0.000 2.050 307 Q HA -0.195 4.144 4.340 -0.001 0.000 0.202 307 Q C 2.259 178.226 176.000 -0.056 0.000 0.980 307 Q CA 1.976 57.803 55.803 0.040 0.000 0.840 307 Q CB -0.273 28.523 28.738 0.096 0.000 0.898 307 Q HN 0.520 nan 8.270 nan 0.000 0.424 308 L N -0.214 120.869 121.223 -0.234 0.000 2.201 308 L HA -0.126 4.214 4.340 -0.001 0.000 0.212 308 L C 2.328 178.919 176.870 -0.464 0.000 1.105 308 L CA 0.701 55.205 54.840 -0.560 0.000 0.775 308 L CB -0.389 40.909 42.059 -1.268 0.000 0.913 308 L HN 0.208 nan 8.230 nan 0.000 0.440 309 A N -0.257 122.424 122.820 -0.232 0.000 1.970 309 A HA -0.041 4.279 4.320 -0.001 0.000 0.216 309 A C 2.116 179.763 177.584 0.106 0.000 1.170 309 A CA 0.714 52.797 52.037 0.076 0.000 0.645 309 A CB -0.417 18.674 19.000 0.152 0.000 0.816 309 A HN 0.339 nan 8.150 nan 0.000 0.447 310 L N 0.548 121.808 121.223 0.061 0.000 2.549 310 L HA -0.098 4.241 4.340 -0.001 0.000 0.229 310 L C 2.514 179.417 176.870 0.055 0.000 1.158 310 L CA 1.416 56.296 54.840 0.066 0.000 0.842 310 L CB -0.320 41.773 42.059 0.056 0.000 0.952 310 L HN 0.666 nan 8.230 nan 0.000 0.452 311 T N -5.388 109.199 114.554 0.056 0.000 3.057 311 T HA -0.009 4.340 4.350 -0.001 0.000 0.254 311 T C 1.682 176.434 174.700 0.087 0.000 1.094 311 T CA 0.107 62.245 62.100 0.064 0.000 1.088 311 T CB 0.221 69.128 68.868 0.065 0.000 0.934 311 T HN 0.189 nan 8.240 nan 0.000 0.497 312 Q N 0.646 120.519 119.800 0.121 0.000 2.387 312 Q HA 0.301 4.641 4.340 -0.001 0.000 0.212 312 Q C 1.032 177.082 176.000 0.083 0.000 0.925 312 Q CA 0.842 56.709 55.803 0.106 0.000 0.901 312 Q CB 0.532 29.358 28.738 0.147 0.000 1.020 312 Q HN 0.550 nan 8.270 nan 0.000 0.545 313 T N -0.920 113.692 114.554 0.096 0.000 2.792 313 T HA 0.386 4.735 4.350 -0.001 0.000 0.303 313 T C -0.897 173.855 174.700 0.087 0.000 1.310 313 T CA -0.535 61.615 62.100 0.084 0.000 1.007 313 T CB 1.873 70.795 68.868 0.090 0.000 1.335 313 T HN 0.035 nan 8.240 nan 0.000 0.504 314 K N 0.711 121.157 120.400 0.076 0.000 2.438 314 K HA 0.243 4.562 4.320 -0.001 0.000 0.206 314 K C -0.377 176.270 176.600 0.078 0.000 1.081 314 K CA -0.230 56.102 56.287 0.075 0.000 1.053 314 K CB 0.407 32.943 32.500 0.060 0.000 0.908 314 K HN 0.489 nan 8.250 nan 0.000 0.556 315 D N 1.594 122.041 120.400 0.079 0.000 2.336 315 D HA 0.122 4.762 4.640 -0.001 0.000 0.249 315 D C -1.872 174.482 176.300 0.090 0.000 1.213 315 D CA -2.376 51.669 54.000 0.075 0.000 0.870 315 D CB 1.777 42.616 40.800 0.064 0.000 1.076 315 D HN -0.065 nan 8.370 nan 0.000 0.483 316 P HA -0.218 nan 4.420 nan 0.000 0.217 316 P C 1.117 178.472 177.300 0.092 0.000 1.158 316 P CA 1.340 64.495 63.100 0.092 0.000 0.887 316 P CB 0.257 32.007 31.700 0.082 0.000 0.792 317 Q N -1.097 118.750 119.800 0.078 0.000 2.245 317 Q HA -0.086 4.253 4.340 -0.001 0.000 0.201 317 Q C 2.150 178.207 176.000 0.096 0.000 0.955 317 Q CA 1.205 57.054 55.803 0.077 0.000 0.870 317 Q CB -0.424 28.347 28.738 0.055 0.000 0.945 317 Q HN 0.523 nan 8.270 nan 0.000 0.461 318 Q N -0.066 119.795 119.800 0.101 0.000 2.137 318 Q HA 0.005 4.345 4.340 -0.001 0.000 0.198 318 Q C 2.184 178.284 176.000 0.168 0.000 0.960 318 Q CA 0.635 56.507 55.803 0.115 0.000 0.847 318 Q CB 0.109 28.908 28.738 0.101 0.000 0.915 318 Q HN 0.370 nan 8.270 nan 0.000 0.448 319 I N 0.768 121.449 120.570 0.186 0.000 2.226 319 I HA -0.295 3.875 4.170 -0.001 0.000 0.245 319 I C 2.545 178.873 176.117 0.351 0.000 1.100 319 I CA 1.137 62.602 61.300 0.275 0.000 1.374 319 I CB -0.184 37.957 38.000 0.234 0.000 1.057 319 I HN 0.204 nan 8.210 nan 0.000 0.413 320 Q N 0.957 120.893 119.800 0.226 0.000 2.170 320 Q HA -0.260 4.080 4.340 -0.001 0.000 0.203 320 Q C 2.121 178.266 176.000 0.241 0.000 0.976 320 Q CA 1.721 57.652 55.803 0.213 0.000 0.858 320 Q CB -0.212 28.598 28.738 0.121 0.000 0.907 320 Q HN 0.445 nan 8.270 nan 0.000 0.433 321 Q N -0.718 119.198 119.800 0.193 0.000 2.172 321 Q HA -0.047 4.292 4.340 -0.001 0.000 0.200 321 Q C 1.936 178.048 176.000 0.186 0.000 0.964 321 Q CA 1.108 57.002 55.803 0.151 0.000 0.855 321 Q CB 0.019 28.823 28.738 0.110 0.000 0.918 321 Q HN 0.508 nan 8.270 nan 0.000 0.444 322 I N -0.295 120.445 120.570 0.282 0.000 2.315 322 I HA -0.244 3.925 4.170 -0.001 0.000 0.248 322 I C 1.505 177.794 176.117 0.286 0.000 1.117 322 I CA 0.974 62.505 61.300 0.385 0.000 1.404 322 I CB -0.195 38.039 38.000 0.391 0.000 1.071 322 I HN 0.161 nan 8.210 nan 0.000 0.419 323 F N 1.299 121.368 119.950 0.198 0.000 2.546 323 F HA -0.133 4.394 4.527 -0.001 0.000 0.298 323 F C 1.667 177.532 175.800 0.108 0.000 1.120 323 F CA 1.251 59.348 58.000 0.162 0.000 1.456 323 F CB -0.619 38.456 39.000 0.125 0.000 1.088 323 F HN 0.143 nan 8.300 nan 0.000 0.572 324 N N -0.860 117.956 118.700 0.193 0.000 2.280 324 N HA 0.005 4.744 4.740 -0.001 0.000 0.192 324 N C 1.115 176.598 175.510 -0.047 0.000 1.109 324 N CA 0.141 53.240 53.050 0.081 0.000 0.855 324 N CB 0.154 38.686 38.487 0.076 0.000 0.974 324 N HN 0.403 nan 8.380 nan 0.000 0.482 325 Q N -1.530 118.178 119.800 -0.154 0.000 2.171 325 Q HA 0.172 4.511 4.340 -0.001 0.000 0.250 325 Q C -0.469 175.141 176.000 -0.650 0.000 0.791 325 Q CA 0.050 55.581 55.803 -0.453 0.000 0.950 325 Q CB 0.561 28.915 28.738 -0.640 0.000 1.151 325 Q HN 0.206 nan 8.270 nan 0.000 0.480 326 Y N 0.000 120.311 120.300 0.019 0.000 2.660 326 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 326 Y CA 0.000 58.130 58.100 0.050 0.000 1.940 326 Y CB 0.000 38.508 38.460 0.079 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758