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 6csc_1_B DATA FIRST_RESID 4 DATA SEQUENCE TNLKDVLASL IPKEQARIKT FRQQHGNTAV GQITVDMSYG GMRGMKGLIY DATA SEQUENCE ETSVLDPDEG IRFRGFSIPE CQKLLPKAGG GEEPLPEGLF WLLVTGQIPT DATA SEQUENCE PEQVSWVSKE WAKRAALPSH VVTMLDNFPT NLHPMSQLSA AITALNSESN DATA SEQUENCE FARAYAEGIN RTKYWEFVYE DAMDLIAKLP CVAAKIYRNL YRAGSSIGAI DATA SEQUENCE DSKLDWSHNF TNMLGYTDPQ FTELMRLYLT IHSDHEGGNV SAHTSHLVGS DATA SEQUENCE ALSDPYLSFA AAMNGLAGPL HGLANQEVLL WLSQLQKDLG ADASDEKLRD DATA SEQUENCE YIWNTLNSGR VVPGYGHAVL RKTDPRYTCQ REFALKHLPS DPMFKLVAQL DATA SEQUENCE YKIVPNVLLE QGKAKNPWPN VDAHSGVLLQ YYGMTEMNYY TVLFGVSRAL DATA SEQUENCE GVLAQLIWSR ALGFPLERPK SMSTAGLEKL SAGG 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.341 174.700 -0.598 0.000 1.109 4 T CA 0.000 61.750 62.100 -0.584 0.000 1.349 4 T CB 0.000 68.723 68.868 -0.242 0.000 0.612 5 N N 1.786 119.797 118.700 -1.148 0.000 2.932 5 N HA -0.125 4.625 4.740 0.015 0.000 0.247 5 N C 0.728 175.968 175.510 -0.449 0.000 1.101 5 N CA 0.415 53.097 53.050 -0.614 0.000 0.672 5 N CB -0.603 37.754 38.487 -0.216 0.000 0.985 5 N HN 0.507 nan 8.380 nan 0.000 0.561 6 L N 1.365 122.233 121.223 -0.592 0.000 2.137 6 L HA -0.158 4.191 4.340 0.015 0.000 0.213 6 L C 2.217 178.895 176.870 -0.321 0.000 1.085 6 L CA 2.315 56.903 54.840 -0.420 0.000 0.760 6 L CB -0.355 41.589 42.059 -0.191 0.000 0.893 6 L HN 0.366 nan 8.230 nan 0.000 0.434 7 K N -0.801 119.424 120.400 -0.292 0.000 2.147 7 K HA -0.170 4.159 4.320 0.015 0.000 0.205 7 K C 1.680 178.158 176.600 -0.204 0.000 1.049 7 K CA 1.649 57.656 56.287 -0.468 0.000 0.936 7 K CB -0.070 32.109 32.500 -0.534 0.000 0.722 7 K HN 0.416 nan 8.250 nan 0.000 0.446 8 D N -0.247 120.050 120.400 -0.172 0.000 2.103 8 D HA -0.115 4.534 4.640 0.015 0.000 0.199 8 D C 1.940 178.152 176.300 -0.146 0.000 0.978 8 D CA 1.092 55.021 54.000 -0.118 0.000 0.829 8 D CB -0.290 40.450 40.800 -0.100 0.000 0.981 8 D HN -0.005 nan 8.370 nan 0.000 0.464 9 V N 1.401 121.203 119.914 -0.186 0.000 2.250 9 V HA -0.266 3.863 4.120 0.015 0.000 0.250 9 V C 2.706 178.650 176.094 -0.250 0.000 1.060 9 V CA 1.403 63.585 62.300 -0.196 0.000 1.030 9 V CB -0.602 31.064 31.823 -0.262 0.000 0.643 9 V HN 0.186 nan 8.190 nan 0.000 0.445 10 L N -0.172 120.838 121.223 -0.355 0.000 1.994 10 L HA -0.180 4.169 4.340 0.015 0.000 0.208 10 L C 2.729 179.246 176.870 -0.589 0.000 1.071 10 L CA 1.659 56.172 54.840 -0.544 0.000 0.745 10 L CB -0.770 40.833 42.059 -0.760 0.000 0.892 10 L HN 0.373 nan 8.230 nan 0.000 0.431 11 A N -0.488 122.092 122.820 -0.400 0.000 2.054 11 A HA -0.311 4.018 4.320 0.015 0.000 0.223 11 A C 2.397 179.869 177.584 -0.186 0.000 1.169 11 A CA 2.511 54.430 52.037 -0.197 0.000 0.655 11 A CB -0.673 18.340 19.000 0.021 0.000 0.812 11 A HN 0.600 nan 8.150 nan 0.000 0.462 12 S N -2.149 113.448 115.700 -0.171 0.000 2.497 12 S HA 0.195 4.674 4.470 0.015 0.000 0.218 12 S C 1.640 176.182 174.600 -0.097 0.000 1.023 12 S CA 0.594 58.729 58.200 -0.108 0.000 0.913 12 S CB -0.274 62.883 63.200 -0.072 0.000 0.800 12 S HN 0.294 nan 8.310 nan 0.000 0.505 13 L N 1.247 122.401 121.223 -0.115 0.000 2.156 13 L HA 0.269 4.618 4.340 0.015 0.000 0.208 13 L C 2.225 179.115 176.870 0.034 0.000 1.095 13 L CA 0.959 55.791 54.840 -0.012 0.000 0.770 13 L CB -0.345 41.752 42.059 0.063 0.000 0.914 13 L HN 0.330 nan 8.230 nan 0.000 0.439 14 I N 0.301 120.787 120.570 -0.141 0.000 2.069 14 I HA -0.249 3.931 4.170 0.015 0.000 0.237 14 I C -0.452 175.626 176.117 -0.064 0.000 1.053 14 I CA 1.563 62.737 61.300 -0.209 0.000 1.311 14 I CB -1.511 36.113 38.000 -0.627 0.000 1.030 14 I HN 0.246 nan 8.210 nan 0.000 0.398 15 P HA -0.136 nan 4.420 nan 0.000 0.223 15 P C 1.002 178.302 177.300 -0.001 0.000 1.151 15 P CA 1.193 64.277 63.100 -0.028 0.000 0.787 15 P CB -0.136 31.549 31.700 -0.026 0.000 0.788 16 K N 0.369 120.770 120.400 0.000 0.000 2.057 16 K HA -0.140 4.189 4.320 0.015 0.000 0.206 16 K C 2.022 178.632 176.600 0.016 0.000 1.050 16 K CA 1.354 57.644 56.287 0.005 0.000 0.935 16 K CB -0.964 31.533 32.500 -0.004 0.000 0.715 16 K HN 0.166 nan 8.250 nan 0.000 0.439 17 E N 1.357 121.580 120.200 0.037 0.000 2.107 17 E HA -0.072 4.287 4.350 0.015 0.000 0.191 17 E C 2.083 178.725 176.600 0.070 0.000 0.982 17 E CA 0.884 57.310 56.400 0.044 0.000 0.809 17 E CB 0.096 29.844 29.700 0.079 0.000 0.756 17 E HN 0.313 nan 8.360 nan 0.000 0.459 18 Q N -0.407 119.435 119.800 0.070 0.000 2.084 18 Q HA -0.149 4.200 4.340 0.015 0.000 0.202 18 Q C 2.165 178.209 176.000 0.073 0.000 0.978 18 Q CA 1.407 57.255 55.803 0.075 0.000 0.844 18 Q CB -0.208 28.558 28.738 0.047 0.000 0.898 18 Q HN 0.321 nan 8.270 nan 0.000 0.426 19 A N 1.332 124.183 122.820 0.052 0.000 1.865 19 A HA -0.278 4.051 4.320 0.015 0.000 0.217 19 A C 2.025 179.648 177.584 0.065 0.000 1.191 19 A CA 1.790 53.856 52.037 0.049 0.000 0.623 19 A CB -0.657 18.361 19.000 0.030 0.000 0.826 19 A HN 0.261 nan 8.150 nan 0.000 0.444 20 R N -0.290 120.244 120.500 0.056 0.000 2.112 20 R HA -0.177 4.172 4.340 0.015 0.000 0.242 20 R C 1.985 178.360 176.300 0.125 0.000 1.137 20 R CA 2.268 58.403 56.100 0.058 0.000 0.944 20 R CB -0.409 29.899 30.300 0.013 0.000 0.857 20 R HN 0.580 nan 8.270 nan 0.000 0.435 21 I N 0.745 121.404 120.570 0.148 0.000 2.202 21 I HA -0.260 3.920 4.170 0.015 0.000 0.242 21 I C 2.508 178.758 176.117 0.223 0.000 1.091 21 I CA 1.344 62.788 61.300 0.239 0.000 1.368 21 I CB -0.961 37.173 38.000 0.224 0.000 1.058 21 I HN 0.348 nan 8.210 nan 0.000 0.410 22 K N 1.391 121.880 120.400 0.147 0.000 2.001 22 K HA -0.267 4.062 4.320 0.015 0.000 0.214 22 K C 2.240 178.895 176.600 0.091 0.000 1.050 22 K CA 2.984 59.332 56.287 0.102 0.000 0.934 22 K CB -0.303 32.243 32.500 0.078 0.000 0.718 22 K HN 0.465 nan 8.250 nan 0.000 0.443 23 T N -0.769 113.847 114.554 0.105 0.000 2.699 23 T HA -0.221 4.138 4.350 0.015 0.000 0.268 23 T C 1.853 176.643 174.700 0.151 0.000 1.036 23 T CA 1.442 63.601 62.100 0.099 0.000 1.147 23 T CB -0.681 68.246 68.868 0.098 0.000 0.862 23 T HN 0.326 nan 8.240 nan 0.000 0.446 24 F N 2.565 122.543 119.950 0.047 0.000 2.134 24 F HA 0.138 4.675 4.527 0.015 0.000 0.299 24 F C 2.578 178.430 175.800 0.086 0.000 1.097 24 F CA 0.922 58.973 58.000 0.085 0.000 1.264 24 F CB -0.454 38.593 39.000 0.079 0.000 1.001 24 F HN 0.032 nan 8.300 nan 0.000 0.479 25 R N -0.132 120.303 120.500 -0.109 0.000 2.115 25 R HA -0.145 4.204 4.340 0.015 0.000 0.230 25 R C 2.254 178.455 176.300 -0.165 0.000 1.111 25 R CA 1.459 57.425 56.100 -0.222 0.000 0.976 25 R CB -0.424 29.835 30.300 -0.068 0.000 0.870 25 R HN 0.461 nan 8.270 nan 0.000 0.445 26 Q N 0.014 119.762 119.800 -0.085 0.000 2.084 26 Q HA -0.181 4.168 4.340 0.015 0.000 0.202 26 Q C 2.184 178.102 176.000 -0.136 0.000 0.978 26 Q CA 1.331 57.087 55.803 -0.077 0.000 0.844 26 Q CB 0.128 28.846 28.738 -0.034 0.000 0.898 26 Q HN 0.379 nan 8.270 nan 0.000 0.426 27 Q N -0.614 119.075 119.800 -0.185 0.000 2.033 27 Q HA -0.086 4.263 4.340 0.015 0.000 0.196 27 Q C 1.388 177.042 176.000 -0.578 0.000 0.970 27 Q CA 1.013 56.600 55.803 -0.359 0.000 0.828 27 Q CB 0.198 28.727 28.738 -0.349 0.000 0.895 27 Q HN 0.590 nan 8.270 nan 0.000 0.440 28 H N -1.227 117.673 119.070 -0.282 0.000 2.755 28 H HA 0.203 4.768 4.556 0.016 0.000 0.273 28 H C 1.787 176.929 175.328 -0.309 0.000 1.055 28 H CA 0.497 56.361 56.048 -0.307 0.000 1.191 28 H CB 0.420 29.945 29.762 -0.394 0.000 1.536 28 H HN 0.322 nan 8.280 nan 0.000 0.529 29 G N 2.725 111.396 108.800 -0.215 0.000 2.597 29 G HA2 -0.374 3.595 3.960 0.015 0.000 0.222 29 G HA3 -0.374 3.595 3.960 0.015 0.000 0.222 29 G C 1.515 176.357 174.900 -0.097 0.000 1.135 29 G CA 1.538 46.543 45.100 -0.159 0.000 0.759 29 G HN 0.478 nan 8.290 nan 0.000 0.595 30 N N -0.290 118.366 118.700 -0.074 0.000 2.236 30 N HA 0.039 4.788 4.740 0.015 0.000 0.196 30 N C 0.114 175.611 175.510 -0.022 0.000 1.114 30 N CA 0.197 53.220 53.050 -0.044 0.000 0.859 30 N CB -0.313 38.151 38.487 -0.038 0.000 0.982 30 N HN 0.063 nan 8.380 nan 0.000 0.493 31 T N 1.428 115.979 114.554 -0.005 0.000 2.916 31 T HA 0.386 4.745 4.350 0.015 0.000 0.303 31 T C 0.254 174.957 174.700 0.004 0.000 1.025 31 T CA -0.198 61.920 62.100 0.031 0.000 1.142 31 T CB 0.878 69.817 68.868 0.117 0.000 0.947 31 T HN 0.389 nan 8.240 nan 0.000 0.544 32 A N 2.535 125.358 122.820 0.005 0.000 2.366 32 A HA 0.482 4.811 4.320 0.015 0.000 0.272 32 A C 1.131 178.713 177.584 -0.004 0.000 1.135 32 A CA -0.684 51.351 52.037 -0.003 0.000 0.804 32 A CB 0.223 19.222 19.000 -0.002 0.000 1.064 32 A HN 0.972 nan 8.150 nan 0.000 0.499 33 V N 0.201 120.110 119.914 -0.008 0.000 3.380 33 V HA 0.666 4.796 4.120 0.015 0.000 0.307 33 V C 0.501 176.588 176.094 -0.012 0.000 1.434 33 V CA 0.531 62.825 62.300 -0.009 0.000 1.075 33 V CB -0.583 31.236 31.823 -0.007 0.000 0.954 33 V HN 1.702 nan 8.190 nan 0.000 0.444 34 G N 0.542 109.336 108.800 -0.010 0.000 2.322 34 G HA2 0.560 4.529 3.960 0.015 0.000 0.295 34 G HA3 0.560 4.529 3.960 0.015 0.000 0.295 34 G C -2.303 172.592 174.900 -0.009 0.000 1.369 34 G CA -0.439 44.654 45.100 -0.011 0.000 0.821 34 G HN 0.469 nan 8.290 nan 0.000 0.536 35 Q N -0.438 119.357 119.800 -0.007 0.000 2.323 35 Q HA 0.758 5.107 4.340 0.015 0.000 0.271 35 Q C -0.858 175.140 176.000 -0.004 0.000 1.048 35 Q CA -0.774 55.026 55.803 -0.004 0.000 0.792 35 Q CB 2.049 30.787 28.738 -0.001 0.000 1.280 35 Q HN 0.585 nan 8.270 nan 0.000 0.441 36 I N 2.359 122.927 120.570 -0.003 0.000 2.331 36 I HA 0.498 4.677 4.170 0.015 0.000 0.292 36 I C 0.103 176.223 176.117 0.004 0.000 0.998 36 I CA -0.315 60.983 61.300 -0.003 0.000 1.267 36 I CB 1.598 39.593 38.000 -0.008 0.000 1.386 36 I HN 0.826 nan 8.210 nan 0.000 0.476 37 T N 2.010 116.570 114.554 0.010 0.000 2.950 37 T HA 0.340 4.699 4.350 0.015 0.000 0.288 37 T C 1.051 175.775 174.700 0.040 0.000 1.035 37 T CA -0.808 61.306 62.100 0.023 0.000 1.028 37 T CB 1.815 70.698 68.868 0.025 0.000 1.109 37 T HN 0.187 nan 8.240 nan 0.000 0.514 38 V N 1.083 121.034 119.914 0.061 0.000 2.453 38 V HA -0.157 3.972 4.120 0.015 0.000 0.252 38 V C 2.212 178.420 176.094 0.190 0.000 1.068 38 V CA 2.142 64.511 62.300 0.116 0.000 1.070 38 V CB -0.691 31.212 31.823 0.133 0.000 0.664 38 V HN 0.886 nan 8.190 nan 0.000 0.461 39 D N -0.905 119.574 120.400 0.131 0.000 2.234 39 D HA -0.024 4.625 4.640 0.015 0.000 0.205 39 D C 2.198 178.564 176.300 0.110 0.000 0.962 39 D CA 0.824 54.907 54.000 0.139 0.000 0.855 39 D CB -0.088 40.756 40.800 0.073 0.000 0.951 39 D HN 0.384 nan 8.370 nan 0.000 0.500 40 M N -0.051 119.586 119.600 0.062 0.000 2.159 40 M HA -0.110 4.379 4.480 0.015 0.000 0.263 40 M C 2.223 178.533 176.300 0.017 0.000 1.063 40 M CA 0.923 56.242 55.300 0.032 0.000 1.110 40 M CB -0.186 32.421 32.600 0.011 0.000 1.374 40 M HN -0.144 nan 8.290 nan 0.000 0.411 41 S N -0.479 115.218 115.700 -0.005 0.000 2.368 41 S HA -0.100 4.379 4.470 0.015 0.000 0.224 41 S C 1.671 176.187 174.600 -0.139 0.000 1.029 41 S CA 1.121 59.263 58.200 -0.097 0.000 0.988 41 S CB -0.293 62.808 63.200 -0.164 0.000 0.838 41 S HN 0.397 nan 8.310 nan 0.000 0.462 42 Y N 1.075 121.374 120.300 -0.002 0.000 2.457 42 Y HA 0.167 4.726 4.550 0.015 0.000 0.292 42 Y C 2.112 178.009 175.900 -0.005 0.000 1.125 42 Y CA 0.481 58.580 58.100 -0.003 0.000 1.254 42 Y CB -0.210 38.248 38.460 -0.003 0.000 1.012 42 Y HN 0.304 nan 8.280 nan 0.000 0.555 43 G N -1.000 107.876 108.800 0.127 0.000 3.814 43 G HA2 0.375 4.344 3.960 0.015 0.000 0.293 43 G HA3 0.375 4.344 3.960 0.015 0.000 0.293 43 G C 0.953 175.872 174.900 0.032 0.000 1.243 43 G CA -0.018 45.126 45.100 0.072 0.000 1.053 43 G HN 0.430 nan 8.290 nan 0.000 0.562 44 G N 0.896 109.708 108.800 0.020 0.000 2.323 44 G HA2 -0.292 3.677 3.960 0.015 0.000 0.292 44 G HA3 -0.292 3.677 3.960 0.015 0.000 0.292 44 G C 0.902 175.802 174.900 0.001 0.000 1.040 44 G CA 0.335 45.438 45.100 0.005 0.000 0.942 44 G HN 1.089 nan 8.290 nan 0.000 0.506 45 M N -3.029 116.570 119.600 -0.001 0.000 2.682 45 M HA -0.202 4.287 4.480 0.015 0.000 0.196 45 M C 0.969 177.261 176.300 -0.013 0.000 0.542 45 M CA 1.444 56.739 55.300 -0.008 0.000 0.593 45 M CB -0.883 31.711 32.600 -0.010 0.000 2.183 45 M HN 0.451 nan 8.290 nan 0.000 0.663 46 R N 1.385 121.883 120.500 -0.004 0.000 2.458 46 R HA 0.319 4.668 4.340 0.015 0.000 0.303 46 R C 1.325 177.622 176.300 -0.004 0.000 1.013 46 R CA 1.831 57.928 56.100 -0.005 0.000 1.026 46 R CB 0.030 30.331 30.300 0.003 0.000 0.948 46 R HN 0.536 nan 8.270 nan 0.000 0.417 47 G N 3.512 112.305 108.800 -0.011 0.000 2.184 47 G HA2 -0.299 3.671 3.960 0.015 0.000 0.264 47 G HA3 -0.299 3.671 3.960 0.015 0.000 0.264 47 G C 0.078 174.966 174.900 -0.020 0.000 0.975 47 G CA 0.511 45.604 45.100 -0.012 0.000 0.642 47 G HN 0.562 nan 8.290 nan 0.000 0.536 48 M N 0.405 119.989 119.600 -0.026 0.000 2.216 48 M HA 0.488 4.977 4.480 0.015 0.000 0.356 48 M C 0.131 176.403 176.300 -0.047 0.000 1.205 48 M CA -0.334 54.947 55.300 -0.031 0.000 1.122 48 M CB 1.061 33.645 32.600 -0.027 0.000 1.571 48 M HN -0.050 nan 8.290 nan 0.000 0.464 49 K N 2.660 123.034 120.400 -0.044 0.000 2.206 49 K HA 0.311 4.640 4.320 0.015 0.000 0.268 49 K C 0.590 177.156 176.600 -0.058 0.000 1.111 49 K CA -0.160 56.094 56.287 -0.054 0.000 0.955 49 K CB 0.559 33.034 32.500 -0.042 0.000 1.406 49 K HN 1.076 nan 8.250 nan 0.000 0.427 50 G N 2.487 111.238 108.800 -0.081 0.000 3.228 50 G HA2 0.206 4.176 3.960 0.015 0.000 0.245 50 G HA3 0.206 4.176 3.960 0.015 0.000 0.245 50 G C -0.130 174.713 174.900 -0.095 0.000 1.051 50 G CA -0.018 45.036 45.100 -0.077 0.000 0.809 50 G HN 0.346 nan 8.290 nan 0.000 0.531 51 L N 0.950 122.100 121.223 -0.122 0.000 2.409 51 L HA 0.529 4.878 4.340 0.015 0.000 0.262 51 L C -1.116 175.701 176.870 -0.087 0.000 0.992 51 L CA -0.881 53.878 54.840 -0.134 0.000 0.817 51 L CB 2.989 44.904 42.059 -0.241 0.000 1.350 51 L HN -0.159 nan 8.230 nan 0.000 0.411 52 I N 2.954 123.482 120.570 -0.069 0.000 2.307 52 I HA 0.246 4.425 4.170 0.015 0.000 0.289 52 I C -1.054 175.164 176.117 0.169 0.000 1.021 52 I CA -0.299 61.008 61.300 0.013 0.000 1.224 52 I CB 0.639 38.611 38.000 -0.047 0.000 1.376 52 I HN 0.460 nan 8.210 nan 0.000 0.470 53 Y N 6.070 126.368 120.300 -0.003 0.000 2.329 53 Y HA 0.304 4.863 4.550 0.015 0.000 0.328 53 Y C 1.071 176.979 175.900 0.013 0.000 0.992 53 Y CA -0.360 57.753 58.100 0.021 0.000 1.151 53 Y CB 1.602 40.030 38.460 -0.053 0.000 1.150 53 Y HN 0.547 nan 8.280 nan 0.000 0.450 54 E N 1.147 121.265 120.200 -0.136 0.000 2.140 54 E HA -0.087 4.272 4.350 0.015 0.000 0.191 54 E C 1.837 178.324 176.600 -0.188 0.000 0.973 54 E CA 1.477 57.764 56.400 -0.188 0.000 0.829 54 E CB -0.114 29.382 29.700 -0.340 0.000 0.781 54 E HN 0.860 nan 8.360 nan 0.000 0.466 55 T N -0.377 114.031 114.554 -0.244 0.000 2.881 55 T HA -0.073 4.286 4.350 0.015 0.000 0.270 55 T C 1.242 176.026 174.700 0.141 0.000 1.068 55 T CA 0.949 63.007 62.100 -0.070 0.000 1.131 55 T CB -0.115 68.710 68.868 -0.073 0.000 0.871 55 T HN 0.134 nan 8.240 nan 0.000 0.479 56 S N -0.905 114.935 115.700 0.233 0.000 2.565 56 S HA 0.645 5.125 4.470 0.015 0.000 0.269 56 S C -1.525 173.151 174.600 0.127 0.000 1.153 56 S CA -0.992 57.339 58.200 0.218 0.000 0.835 56 S CB 2.040 65.437 63.200 0.328 0.000 1.122 56 S HN 0.230 nan 8.310 nan 0.000 0.462 57 V N 1.701 121.609 119.914 -0.010 0.000 2.789 57 V HA 0.713 4.842 4.120 0.015 0.000 0.311 57 V C -1.010 174.987 176.094 -0.162 0.000 1.073 57 V CA -0.746 61.510 62.300 -0.075 0.000 0.921 57 V CB 1.638 33.419 31.823 -0.070 0.000 1.009 57 V HN 0.989 nan 8.190 nan 0.000 0.426 58 L N 3.212 124.324 121.223 -0.184 0.000 2.313 58 L HA 0.655 5.005 4.340 0.015 0.000 0.283 58 L C -0.537 176.237 176.870 -0.161 0.000 1.013 58 L CA 0.183 54.882 54.840 -0.234 0.000 0.816 58 L CB 1.527 43.358 42.059 -0.380 0.000 1.236 58 L HN 0.779 nan 8.230 nan 0.000 0.419 59 D N 6.006 126.317 120.400 -0.149 0.000 2.233 59 D HA 0.320 4.969 4.640 0.015 0.000 0.240 59 D C -2.066 174.174 176.300 -0.100 0.000 1.074 59 D CA -1.852 52.082 54.000 -0.110 0.000 0.838 59 D CB 2.605 43.344 40.800 -0.102 0.000 1.124 59 D HN 0.348 nan 8.370 nan 0.000 0.475 60 P HA -0.084 nan 4.420 nan 0.000 0.218 60 P C 0.452 177.719 177.300 -0.055 0.000 1.148 60 P CA 1.082 64.150 63.100 -0.054 0.000 0.822 60 P CB 0.456 32.143 31.700 -0.023 0.000 0.784 61 D N -1.383 118.980 120.400 -0.060 0.000 2.323 61 D HA -0.025 4.624 4.640 0.015 0.000 0.218 61 D C 1.607 177.856 176.300 -0.083 0.000 0.973 61 D CA 0.718 54.678 54.000 -0.066 0.000 0.890 61 D CB 0.006 40.773 40.800 -0.055 0.000 1.011 61 D HN 0.186 nan 8.370 nan 0.000 0.499 62 E N 0.124 120.274 120.200 -0.084 0.000 2.389 62 E HA 0.275 4.634 4.350 0.015 0.000 0.199 62 E C 0.797 177.339 176.600 -0.097 0.000 0.978 62 E CA 0.428 56.776 56.400 -0.086 0.000 0.912 62 E CB 0.906 30.557 29.700 -0.082 0.000 0.907 62 E HN 0.271 nan 8.360 nan 0.000 0.494 63 G N 0.372 109.106 108.800 -0.110 0.000 2.548 63 G HA2 -0.265 3.704 3.960 0.015 0.000 0.208 63 G HA3 -0.265 3.704 3.960 0.015 0.000 0.208 63 G C -0.710 174.089 174.900 -0.167 0.000 1.308 63 G CA -0.439 44.588 45.100 -0.121 0.000 0.924 63 G HN 0.159 nan 8.290 nan 0.000 0.540 64 I N 1.417 121.868 120.570 -0.198 0.000 2.529 64 I HA 0.599 4.778 4.170 0.015 0.000 0.284 64 I C 0.746 176.616 176.117 -0.411 0.000 1.082 64 I CA -0.192 60.910 61.300 -0.331 0.000 1.406 64 I CB 0.515 38.300 38.000 -0.359 0.000 1.405 64 I HN 0.534 nan 8.210 nan 0.000 0.548 65 R N 6.707 126.976 120.500 -0.385 0.000 2.532 65 R HA 0.384 4.734 4.340 0.015 0.000 0.297 65 R C -1.627 174.536 176.300 -0.229 0.000 0.984 65 R CA -0.663 55.264 56.100 -0.290 0.000 0.884 65 R CB 1.334 31.541 30.300 -0.155 0.000 1.182 65 R HN 0.350 nan 8.270 nan 0.000 0.442 66 F N 2.313 122.327 119.950 0.107 0.000 2.350 66 F HA 0.288 4.825 4.527 0.017 0.000 0.365 66 F C 1.016 176.915 175.800 0.165 0.000 1.122 66 F CA -1.073 57.008 58.000 0.135 0.000 1.139 66 F CB 1.039 40.137 39.000 0.163 0.000 1.220 66 F HN 0.506 nan 8.300 nan 0.000 0.499 67 R N 1.909 122.554 120.500 0.242 0.000 3.627 67 R HA -0.204 4.146 4.340 0.015 0.000 0.281 67 R C 1.111 177.405 176.300 -0.008 0.000 1.140 67 R CA 0.996 57.172 56.100 0.127 0.000 0.761 67 R CB -1.533 28.867 30.300 0.167 0.000 1.181 67 R HN 1.173 nan 8.270 nan 0.000 0.472 68 G N -3.151 105.588 108.800 -0.102 0.000 2.194 68 G HA2 -0.301 3.669 3.960 0.015 0.000 0.236 68 G HA3 -0.301 3.669 3.960 0.015 0.000 0.236 68 G C 0.033 174.677 174.900 -0.426 0.000 0.987 68 G CA -0.031 44.868 45.100 -0.335 0.000 0.635 68 G HN 0.252 nan 8.290 nan 0.000 0.520 69 F N 2.236 122.208 119.950 0.038 0.000 2.443 69 F HA 0.682 5.218 4.527 0.015 0.000 0.335 69 F C 1.029 176.842 175.800 0.021 0.000 1.104 69 F CA -0.305 57.726 58.000 0.050 0.000 1.013 69 F CB 1.834 40.898 39.000 0.107 0.000 1.136 69 F HN 0.235 nan 8.300 nan 0.000 0.470 70 S N 2.509 118.321 115.700 0.187 0.000 2.624 70 S HA 0.340 4.819 4.470 0.015 0.000 0.263 70 S C 1.188 175.871 174.600 0.138 0.000 1.287 70 S CA -0.569 57.671 58.200 0.067 0.000 0.990 70 S CB 0.600 63.820 63.200 0.033 0.000 0.950 70 S HN 0.621 nan 8.310 nan 0.000 0.561 71 I N 1.335 121.949 120.570 0.073 0.000 2.208 71 I HA -0.062 4.117 4.170 0.015 0.000 0.245 71 I C -0.785 175.397 176.117 0.108 0.000 1.097 71 I CA 1.013 62.394 61.300 0.136 0.000 1.363 71 I CB -1.180 36.873 38.000 0.087 0.000 1.051 71 I HN 0.554 nan 8.210 nan 0.000 0.413 72 P HA -0.127 nan 4.420 nan 0.000 0.217 72 P C 1.326 178.667 177.300 0.068 0.000 1.151 72 P CA 1.338 64.471 63.100 0.055 0.000 0.828 72 P CB -0.053 31.668 31.700 0.036 0.000 0.788 73 E N -0.721 119.540 120.200 0.102 0.000 2.058 73 E HA -0.167 4.192 4.350 0.015 0.000 0.194 73 E C 2.039 178.675 176.600 0.060 0.000 0.997 73 E CA 1.355 57.828 56.400 0.121 0.000 0.801 73 E CB -0.655 29.200 29.700 0.257 0.000 0.746 73 E HN 0.220 nan 8.360 nan 0.000 0.450 74 C N 0.616 119.972 119.300 0.092 0.000 2.429 74 C HA -0.146 4.323 4.460 0.015 0.000 0.277 74 C C 2.779 177.774 174.990 0.008 0.000 1.262 74 C CA 0.838 59.873 59.018 0.027 0.000 1.733 74 C CB -0.888 26.928 27.740 0.126 0.000 2.010 74 C HN 0.492 nan 8.230 nan 0.000 0.483 75 Q N 1.326 121.150 119.800 0.041 0.000 2.197 75 Q HA -0.218 4.131 4.340 0.015 0.000 0.207 75 Q C 2.256 178.262 176.000 0.010 0.000 0.984 75 Q CA 1.961 57.782 55.803 0.030 0.000 0.869 75 Q CB 0.017 28.779 28.738 0.040 0.000 0.906 75 Q HN 0.752 nan 8.270 nan 0.000 0.426 76 K N -0.734 119.669 120.400 0.004 0.000 2.128 76 K HA -0.011 4.318 4.320 0.015 0.000 0.202 76 K C 2.058 178.638 176.600 -0.032 0.000 1.050 76 K CA 0.758 57.041 56.287 -0.007 0.000 0.966 76 K CB -0.213 32.289 32.500 0.003 0.000 0.759 76 K HN 0.226 nan 8.250 nan 0.000 0.454 77 L N 1.461 122.647 121.223 -0.062 0.000 2.044 77 L HA 0.013 4.362 4.340 0.015 0.000 0.205 77 L C 1.098 177.903 176.870 -0.107 0.000 1.075 77 L CA 0.391 55.166 54.840 -0.109 0.000 0.747 77 L CB -0.459 41.472 42.059 -0.214 0.000 0.903 77 L HN 0.048 nan 8.230 nan 0.000 0.435 78 L N 0.605 121.769 121.223 -0.098 0.000 2.456 78 L HA 0.106 4.455 4.340 0.015 0.000 0.272 78 L C -2.043 174.795 176.870 -0.054 0.000 1.189 78 L CA -1.661 53.131 54.840 -0.079 0.000 0.846 78 L CB -0.610 41.414 42.059 -0.058 0.000 1.111 78 L HN -0.160 nan 8.230 nan 0.000 0.475 79 P HA 0.068 nan 4.420 nan 0.000 0.266 79 P C -0.858 176.429 177.300 -0.020 0.000 1.195 79 P CA -0.034 63.038 63.100 -0.047 0.000 0.768 79 P CB 0.476 32.136 31.700 -0.066 0.000 0.838 80 K N 1.333 121.725 120.400 -0.013 0.000 2.267 80 K HA 0.714 5.043 4.320 0.015 0.000 0.236 80 K C 0.227 176.831 176.600 0.006 0.000 1.030 80 K CA -0.880 55.408 56.287 0.001 0.000 0.930 80 K CB 0.861 33.362 32.500 0.003 0.000 1.182 80 K HN 0.429 nan 8.250 nan 0.000 0.474 81 A N -0.074 122.755 122.820 0.014 0.000 2.272 81 A HA 0.473 4.802 4.320 0.015 0.000 0.275 81 A C 1.460 179.053 177.584 0.015 0.000 1.096 81 A CA 0.336 52.386 52.037 0.021 0.000 0.822 81 A CB -0.375 18.640 19.000 0.025 0.000 1.088 81 A HN 0.687 nan 8.150 nan 0.000 0.495 82 G N 0.388 109.201 108.800 0.022 0.000 2.900 82 G HA2 -0.147 3.822 3.960 0.015 0.000 0.255 82 G HA3 -0.147 3.822 3.960 0.015 0.000 0.255 82 G C 0.974 175.881 174.900 0.012 0.000 1.105 82 G CA 1.668 46.779 45.100 0.020 0.000 0.735 82 G HN 1.956 nan 8.290 nan 0.000 0.652 83 G N -0.365 108.442 108.800 0.011 0.000 4.803 83 G HA2 0.597 4.566 3.960 0.015 0.000 0.266 83 G HA3 0.597 4.566 3.960 0.015 0.000 0.266 83 G C 0.280 175.184 174.900 0.006 0.000 1.111 83 G CA 0.655 45.759 45.100 0.008 0.000 0.874 83 G HN 0.728 nan 8.290 nan 0.000 0.555 84 G N -0.375 108.428 108.800 0.005 0.000 2.532 84 G HA2 0.551 4.520 3.960 0.015 0.000 0.291 84 G HA3 0.551 4.520 3.960 0.015 0.000 0.291 84 G C 0.403 175.310 174.900 0.012 0.000 1.349 84 G CA -0.329 44.775 45.100 0.006 0.000 1.038 84 G HN 0.093 nan 8.290 nan 0.000 0.518 85 E N -0.892 119.320 120.200 0.021 0.000 2.500 85 E HA 0.076 4.435 4.350 0.015 0.000 0.217 85 E C -0.207 176.417 176.600 0.040 0.000 0.848 85 E CA 0.077 56.495 56.400 0.029 0.000 1.217 85 E CB 0.875 30.598 29.700 0.038 0.000 1.217 85 E HN 0.384 nan 8.360 nan 0.000 0.573 86 E N 3.333 123.560 120.200 0.045 0.000 2.227 86 E HA 0.278 4.637 4.350 0.015 0.000 0.282 86 E C -2.362 174.255 176.600 0.029 0.000 1.015 86 E CA -2.604 53.824 56.400 0.047 0.000 0.823 86 E CB 1.148 30.880 29.700 0.053 0.000 1.081 86 E HN -0.045 nan 8.360 nan 0.000 0.396 87 P HA 0.035 nan 4.420 nan 0.000 0.268 87 P C -0.124 177.201 177.300 0.041 0.000 1.205 87 P CA 0.084 63.198 63.100 0.023 0.000 0.771 87 P CB 0.558 32.268 31.700 0.017 0.000 0.858 88 L N 5.672 126.924 121.223 0.048 0.000 2.331 88 L HA 0.187 4.536 4.340 0.015 0.000 0.278 88 L C -0.898 176.042 176.870 0.116 0.000 1.106 88 L CA -1.830 53.064 54.840 0.089 0.000 0.824 88 L CB 0.588 42.693 42.059 0.076 0.000 1.142 88 L HN 0.256 nan 8.230 nan 0.000 0.443 89 P HA -0.151 nan 4.420 nan 0.000 0.219 89 P C 0.954 178.382 177.300 0.214 0.000 1.146 89 P CA 1.053 64.285 63.100 0.220 0.000 0.808 89 P CB 0.354 32.269 31.700 0.357 0.000 0.779 90 E N -0.006 120.294 120.200 0.168 0.000 2.097 90 E HA -0.144 4.215 4.350 0.015 0.000 0.196 90 E C 2.372 179.048 176.600 0.128 0.000 1.000 90 E CA 1.767 58.170 56.400 0.005 0.000 0.804 90 E CB -1.307 28.298 29.700 -0.158 0.000 0.740 90 E HN 0.279 nan 8.360 nan 0.000 0.454 91 G N 0.771 109.623 108.800 0.087 0.000 2.421 91 G HA2 -0.268 3.701 3.960 0.015 0.000 0.216 91 G HA3 -0.268 3.701 3.960 0.015 0.000 0.216 91 G C 1.543 176.524 174.900 0.135 0.000 1.171 91 G CA 0.838 45.983 45.100 0.074 0.000 0.775 91 G HN 0.206 nan 8.290 nan 0.000 0.543 92 L N -0.325 120.956 121.223 0.098 0.000 1.990 92 L HA -0.037 4.312 4.340 0.015 0.000 0.213 92 L C 2.511 179.454 176.870 0.122 0.000 1.072 92 L CA 2.126 56.989 54.840 0.038 0.000 0.755 92 L CB -0.634 41.399 42.059 -0.043 0.000 0.889 92 L HN 0.226 nan 8.230 nan 0.000 0.432 93 F N -0.727 119.273 119.950 0.083 0.000 2.091 93 F HA -0.320 4.216 4.527 0.015 0.000 0.299 93 F C 2.277 178.180 175.800 0.172 0.000 1.103 93 F CA 2.249 60.331 58.000 0.137 0.000 1.228 93 F CB -0.771 38.373 39.000 0.241 0.000 0.984 93 F HN 0.392 nan 8.300 nan 0.000 0.477 94 W N 1.011 122.303 121.300 -0.014 0.000 2.335 94 W HA -0.262 4.407 4.660 0.015 0.000 0.311 94 W C 2.230 178.676 176.519 -0.121 0.000 1.213 94 W CA 1.837 59.120 57.345 -0.104 0.000 1.274 94 W CB -1.005 28.450 29.460 -0.009 0.000 1.148 94 W HN 0.234 nan 8.180 nan 0.000 0.498 95 L N 1.574 122.938 121.223 0.235 0.000 2.013 95 L HA -0.245 4.104 4.340 0.015 0.000 0.212 95 L C 2.465 179.347 176.870 0.021 0.000 1.073 95 L CA 2.164 57.084 54.840 0.134 0.000 0.753 95 L CB -1.267 40.847 42.059 0.091 0.000 0.890 95 L HN 0.013 nan 8.230 nan 0.000 0.432 96 L N -1.904 119.299 121.223 -0.033 0.000 2.141 96 L HA -0.158 4.191 4.340 0.015 0.000 0.209 96 L C 2.393 179.192 176.870 -0.118 0.000 1.094 96 L CA 0.783 55.598 54.840 -0.042 0.000 0.763 96 L CB -0.607 41.449 42.059 -0.006 0.000 0.908 96 L HN 0.146 nan 8.230 nan 0.000 0.437 97 V N -0.372 119.390 119.914 -0.254 0.000 2.446 97 V HA -0.182 3.948 4.120 0.015 0.000 0.244 97 V C 2.667 178.733 176.094 -0.047 0.000 1.039 97 V CA 2.174 64.363 62.300 -0.185 0.000 1.045 97 V CB -0.217 31.290 31.823 -0.526 0.000 0.681 97 V HN 0.651 nan 8.190 nan 0.000 0.459 98 T N -3.197 111.205 114.554 -0.253 0.000 2.976 98 T HA 0.243 4.602 4.350 0.015 0.000 0.257 98 T C 1.659 176.308 174.700 -0.085 0.000 1.051 98 T CA 1.330 63.303 62.100 -0.212 0.000 1.141 98 T CB 0.564 69.187 68.868 -0.408 0.000 0.881 98 T HN 0.952 nan 8.240 nan 0.000 0.461 99 G N 1.545 110.317 108.800 -0.047 0.000 2.175 99 G HA2 -0.197 3.772 3.960 0.015 0.000 0.244 99 G HA3 -0.197 3.772 3.960 0.015 0.000 0.244 99 G C -0.099 174.873 174.900 0.121 0.000 0.982 99 G CA 0.221 45.324 45.100 0.005 0.000 0.641 99 G HN 1.056 nan 8.290 nan 0.000 0.527 100 Q N 0.300 120.187 119.800 0.145 0.000 2.397 100 Q HA 0.731 5.080 4.340 0.015 0.000 0.275 100 Q C -0.029 176.102 176.000 0.219 0.000 1.090 100 Q CA -1.385 54.532 55.803 0.191 0.000 0.809 100 Q CB 1.904 30.745 28.738 0.172 0.000 1.362 100 Q HN 0.221 nan 8.270 nan 0.000 0.431 101 I N 3.522 124.145 120.570 0.087 0.000 2.742 101 I HA 0.070 4.249 4.170 0.015 0.000 0.287 101 I C -1.883 174.213 176.117 -0.035 0.000 1.186 101 I CA -1.131 60.151 61.300 -0.029 0.000 1.417 101 I CB -0.167 37.751 38.000 -0.137 0.000 1.377 101 I HN 0.524 nan 8.210 nan 0.000 0.556 102 P HA 0.183 nan 4.420 nan 0.000 0.278 102 P C -0.146 176.949 177.300 -0.342 0.000 1.238 102 P CA -0.291 62.517 63.100 -0.487 0.000 0.794 102 P CB 0.784 32.105 31.700 -0.632 0.000 0.955 103 T N -0.797 113.526 114.554 -0.386 0.000 2.770 103 T HA 0.290 4.649 4.350 0.015 0.000 0.281 103 T C -1.806 172.748 174.700 -0.242 0.000 0.981 103 T CA -1.684 60.268 62.100 -0.246 0.000 0.955 103 T CB -0.331 68.412 68.868 -0.208 0.000 1.060 103 T HN 0.151 nan 8.240 nan 0.000 0.531 104 P HA 0.018 nan 4.420 nan 0.000 0.221 104 P C 1.376 178.602 177.300 -0.124 0.000 1.150 104 P CA 0.857 63.883 63.100 -0.124 0.000 0.800 104 P CB 0.068 31.721 31.700 -0.079 0.000 0.787 105 E N 0.074 120.193 120.200 -0.136 0.000 2.072 105 E HA -0.201 4.158 4.350 0.015 0.000 0.191 105 E C 2.011 178.526 176.600 -0.140 0.000 0.985 105 E CA 1.040 57.377 56.400 -0.106 0.000 0.801 105 E CB -0.287 29.354 29.700 -0.097 0.000 0.750 105 E HN 0.192 nan 8.360 nan 0.000 0.452 106 Q N -0.090 119.518 119.800 -0.321 0.000 2.050 106 Q HA -0.146 4.204 4.340 0.015 0.000 0.202 106 Q C 2.350 178.163 176.000 -0.313 0.000 0.980 106 Q CA 1.719 57.190 55.803 -0.554 0.000 0.840 106 Q CB -0.017 27.944 28.738 -1.296 0.000 0.898 106 Q HN 0.204 nan 8.270 nan 0.000 0.424 107 V N 0.979 120.722 119.914 -0.284 0.000 2.332 107 V HA -0.293 3.836 4.120 0.015 0.000 0.248 107 V C 2.195 178.244 176.094 -0.075 0.000 1.055 107 V CA 2.160 64.370 62.300 -0.149 0.000 1.038 107 V CB -0.606 31.139 31.823 -0.130 0.000 0.651 107 V HN 0.413 nan 8.190 nan 0.000 0.450 108 S N -1.348 114.325 115.700 -0.046 0.000 2.383 108 S HA -0.268 4.211 4.470 0.015 0.000 0.227 108 S C 1.543 176.144 174.600 0.002 0.000 1.026 108 S CA 1.497 59.686 58.200 -0.019 0.000 0.981 108 S CB -0.706 62.492 63.200 -0.004 0.000 0.818 108 S HN 0.789 nan 8.310 nan 0.000 0.472 109 W N 2.874 124.100 121.300 -0.124 0.000 2.342 109 W HA -0.155 4.514 4.660 0.015 0.000 0.297 109 W C 1.831 178.276 176.519 -0.123 0.000 1.213 109 W CA 1.239 58.533 57.345 -0.085 0.000 1.251 109 W CB -0.381 29.050 29.460 -0.048 0.000 1.136 109 W HN 0.050 nan 8.180 nan 0.000 0.526 110 V N 0.331 120.203 119.914 -0.070 0.000 2.270 110 V HA -0.317 3.812 4.120 0.015 0.000 0.245 110 V C 2.431 178.061 176.094 -0.773 0.000 1.043 110 V CA 2.162 64.122 62.300 -0.567 0.000 1.014 110 V CB -1.451 30.105 31.823 -0.445 0.000 0.645 110 V HN 0.174 nan 8.190 nan 0.000 0.447 111 S N -0.076 115.369 115.700 -0.425 0.000 2.378 111 S HA -0.315 4.164 4.470 0.015 0.000 0.229 111 S C 2.076 176.580 174.600 -0.160 0.000 1.052 111 S CA 2.090 60.176 58.200 -0.190 0.000 1.084 111 S CB -0.407 62.761 63.200 -0.054 0.000 0.950 111 S HN 0.454 nan 8.310 nan 0.000 0.440 112 K N 1.096 121.358 120.400 -0.230 0.000 2.063 112 K HA -0.038 4.291 4.320 0.015 0.000 0.208 112 K C 2.109 178.534 176.600 -0.291 0.000 1.048 112 K CA 1.273 57.428 56.287 -0.219 0.000 0.928 112 K CB -0.543 31.822 32.500 -0.225 0.000 0.713 112 K HN 0.229 nan 8.250 nan 0.000 0.442 113 E N -0.670 119.199 120.200 -0.552 0.000 2.072 113 E HA -0.128 4.231 4.350 0.015 0.000 0.191 113 E C 1.510 178.015 176.600 -0.157 0.000 0.985 113 E CA 1.032 57.108 56.400 -0.539 0.000 0.801 113 E CB -0.155 28.910 29.700 -1.058 0.000 0.750 113 E HN 0.306 nan 8.360 nan 0.000 0.452 114 W N 0.370 121.504 121.300 -0.277 0.000 2.425 114 W HA 0.127 4.796 4.660 0.015 0.000 0.277 114 W C 2.133 178.615 176.519 -0.062 0.000 1.231 114 W CA 0.841 58.077 57.345 -0.182 0.000 1.248 114 W CB -1.108 28.213 29.460 -0.233 0.000 1.117 114 W HN 0.190 nan 8.180 nan 0.000 0.568 115 A N 0.390 123.294 122.820 0.140 0.000 1.897 115 A HA -0.152 4.177 4.320 0.015 0.000 0.215 115 A C 1.987 179.598 177.584 0.044 0.000 1.181 115 A CA 1.623 53.713 52.037 0.088 0.000 0.620 115 A CB -0.537 18.494 19.000 0.052 0.000 0.821 115 A HN 0.091 nan 8.150 nan 0.000 0.443 116 K N -0.276 120.129 120.400 0.008 0.000 2.283 116 K HA -0.010 4.319 4.320 0.015 0.000 0.202 116 K C 1.861 178.471 176.600 0.017 0.000 1.048 116 K CA 1.073 57.361 56.287 0.001 0.000 0.948 116 K CB -0.048 32.437 32.500 -0.026 0.000 0.742 116 K HN 0.503 nan 8.250 nan 0.000 0.458 117 R N -0.509 120.010 120.500 0.032 0.000 2.290 117 R HA 0.280 4.629 4.340 0.015 0.000 0.197 117 R C 0.061 176.376 176.300 0.026 0.000 0.913 117 R CA 0.137 56.255 56.100 0.031 0.000 1.040 117 R CB 0.572 30.892 30.300 0.032 0.000 0.992 117 R HN -0.052 nan 8.270 nan 0.000 0.500 118 A N 2.053 124.894 122.820 0.035 0.000 2.438 118 A HA 0.549 4.878 4.320 0.015 0.000 0.280 118 A C -0.126 177.467 177.584 0.016 0.000 1.160 118 A CA 0.151 52.204 52.037 0.025 0.000 0.821 118 A CB -0.061 18.965 19.000 0.044 0.000 1.101 118 A HN 0.313 nan 8.150 nan 0.000 0.515 119 A N 3.330 126.154 122.820 0.007 0.000 2.547 119 A HA 0.549 4.878 4.320 0.015 0.000 0.300 119 A C -1.003 176.574 177.584 -0.012 0.000 1.061 119 A CA -0.523 51.515 52.037 0.001 0.000 0.808 119 A CB 0.432 19.436 19.000 0.006 0.000 1.304 119 A HN 0.751 nan 8.150 nan 0.000 0.393 120 L N 3.058 124.266 121.223 -0.026 0.000 2.309 120 L HA 0.567 4.916 4.340 0.015 0.000 0.282 120 L C -2.000 174.824 176.870 -0.077 0.000 1.036 120 L CA -1.976 52.830 54.840 -0.056 0.000 0.806 120 L CB 1.521 43.545 42.059 -0.059 0.000 1.220 120 L HN 0.492 nan 8.230 nan 0.000 0.429 121 P HA 0.103 nan 4.420 nan 0.000 0.275 121 P C 0.567 177.754 177.300 -0.188 0.000 1.228 121 P CA -0.453 62.568 63.100 -0.133 0.000 0.786 121 P CB 1.102 32.703 31.700 -0.166 0.000 0.927 122 S N 1.895 117.547 115.700 -0.080 0.000 2.399 122 S HA -0.270 4.209 4.470 0.015 0.000 0.231 122 S C 1.735 176.287 174.600 -0.080 0.000 1.022 122 S CA 1.623 59.787 58.200 -0.060 0.000 0.983 122 S CB -1.502 61.692 63.200 -0.011 0.000 0.803 122 S HN 0.719 nan 8.310 nan 0.000 0.480 123 H N 0.841 119.882 119.070 -0.048 0.000 2.387 123 H HA 0.080 4.646 4.556 0.015 0.000 0.299 123 H C 1.791 177.077 175.328 -0.072 0.000 1.090 123 H CA 1.304 57.318 56.048 -0.057 0.000 1.332 123 H CB -0.793 28.938 29.762 -0.050 0.000 1.386 123 H HN 0.252 nan 8.280 nan 0.000 0.516 124 V N 0.900 120.460 119.914 -0.590 0.000 2.295 124 V HA -0.251 3.878 4.120 0.015 0.000 0.246 124 V C 2.660 178.631 176.094 -0.204 0.000 1.049 124 V CA 1.489 63.584 62.300 -0.342 0.000 1.024 124 V CB -0.616 30.991 31.823 -0.359 0.000 0.648 124 V HN 0.398 nan 8.190 nan 0.000 0.447 125 V N 0.044 119.855 119.914 -0.172 0.000 2.250 125 V HA -0.368 3.762 4.120 0.015 0.000 0.250 125 V C 2.597 178.616 176.094 -0.125 0.000 1.060 125 V CA 2.902 65.133 62.300 -0.115 0.000 1.030 125 V CB -1.132 30.641 31.823 -0.083 0.000 0.643 125 V HN 0.626 nan 8.190 nan 0.000 0.445 126 T N -0.649 113.835 114.554 -0.117 0.000 2.652 126 T HA -0.295 4.064 4.350 0.015 0.000 0.267 126 T C 1.835 176.419 174.700 -0.194 0.000 1.039 126 T CA 2.221 64.252 62.100 -0.114 0.000 1.153 126 T CB -0.322 68.505 68.868 -0.069 0.000 0.863 126 T HN 0.345 nan 8.240 nan 0.000 0.428 127 M N 0.401 119.853 119.600 -0.247 0.000 2.082 127 M HA -0.136 4.353 4.480 0.015 0.000 0.258 127 M C 2.156 177.972 176.300 -0.807 0.000 1.071 127 M CA 1.843 56.860 55.300 -0.471 0.000 1.103 127 M CB -0.425 31.947 32.600 -0.381 0.000 1.307 127 M HN 0.233 nan 8.290 nan 0.000 0.409 128 L N -0.236 120.658 121.223 -0.550 0.000 2.079 128 L HA -0.276 4.073 4.340 0.015 0.000 0.210 128 L C 1.878 178.608 176.870 -0.232 0.000 1.081 128 L CA 1.205 55.807 54.840 -0.397 0.000 0.752 128 L CB -0.863 41.145 42.059 -0.085 0.000 0.896 128 L HN 0.310 nan 8.230 nan 0.000 0.433 129 D N -0.269 120.018 120.400 -0.188 0.000 2.269 129 D HA -0.115 4.534 4.640 0.015 0.000 0.208 129 D C 1.487 177.733 176.300 -0.090 0.000 0.963 129 D CA 0.997 54.936 54.000 -0.101 0.000 0.864 129 D CB -0.229 40.526 40.800 -0.075 0.000 0.936 129 D HN 0.492 nan 8.370 nan 0.000 0.505 130 N N -0.842 117.767 118.700 -0.152 0.000 2.280 130 N HA 0.020 4.769 4.740 0.015 0.000 0.192 130 N C -0.104 175.422 175.510 0.027 0.000 1.109 130 N CA -0.393 52.612 53.050 -0.075 0.000 0.855 130 N CB 0.339 38.774 38.487 -0.086 0.000 0.974 130 N HN -0.067 nan 8.380 nan 0.000 0.482 131 F N 2.489 122.436 119.950 -0.006 0.000 2.553 131 F HA 0.168 4.705 4.527 0.015 0.000 0.356 131 F C -1.453 174.336 175.800 -0.018 0.000 1.142 131 F CA -2.692 55.305 58.000 -0.006 0.000 1.322 131 F CB -0.124 38.874 39.000 -0.002 0.000 1.126 131 F HN -0.031 nan 8.300 nan 0.000 0.599 132 P HA 0.192 nan 4.420 nan 0.000 0.278 132 P C 0.293 177.610 177.300 0.029 0.000 1.258 132 P CA -0.330 62.817 63.100 0.079 0.000 0.811 132 P CB 0.613 32.345 31.700 0.052 0.000 1.063 133 T N -3.315 111.235 114.554 -0.007 0.000 3.148 133 T HA -0.063 4.296 4.350 0.015 0.000 0.253 133 T C 1.085 175.758 174.700 -0.045 0.000 1.134 133 T CA 0.367 62.437 62.100 -0.049 0.000 1.051 133 T CB -0.861 67.967 68.868 -0.067 0.000 0.959 133 T HN 0.473 nan 8.240 nan 0.000 0.525 134 N N 0.693 119.379 118.700 -0.023 0.000 2.353 134 N HA 0.052 4.801 4.740 0.015 0.000 0.185 134 N C 0.320 175.820 175.510 -0.016 0.000 1.098 134 N CA -0.268 52.775 53.050 -0.012 0.000 0.872 134 N CB -0.183 38.304 38.487 0.000 0.000 0.970 134 N HN 0.358 nan 8.380 nan 0.000 0.467 135 L N 2.451 123.645 121.223 -0.048 0.000 2.278 135 L HA 0.233 4.582 4.340 0.015 0.000 0.287 135 L C -0.030 176.807 176.870 -0.055 0.000 1.072 135 L CA -0.682 54.107 54.840 -0.085 0.000 0.819 135 L CB 0.028 41.951 42.059 -0.227 0.000 1.176 135 L HN 0.173 nan 8.230 nan 0.000 0.435 136 H N 7.100 126.122 119.070 -0.080 0.000 3.064 136 H HA 0.045 4.611 4.556 0.015 0.000 0.329 136 H C -1.593 173.714 175.328 -0.035 0.000 1.020 136 H CA -0.232 55.796 56.048 -0.033 0.000 1.402 136 H CB 0.948 30.696 29.762 -0.022 0.000 1.379 136 H HN 0.553 nan 8.280 nan 0.000 0.594 137 P HA -0.261 nan 4.420 nan 0.000 0.216 137 P C 1.422 178.850 177.300 0.213 0.000 1.150 137 P CA 1.438 64.596 63.100 0.097 0.000 0.843 137 P CB 0.166 31.966 31.700 0.167 0.000 0.787 138 M N -0.725 119.145 119.600 0.451 0.000 2.175 138 M HA -0.065 4.424 4.480 0.015 0.000 0.264 138 M C 2.065 178.412 176.300 0.078 0.000 1.063 138 M CA 1.585 56.997 55.300 0.187 0.000 1.119 138 M CB -1.663 30.982 32.600 0.075 0.000 1.377 138 M HN -0.066 nan 8.290 nan 0.000 0.415 139 S N 0.401 116.139 115.700 0.064 0.000 2.383 139 S HA -0.145 4.334 4.470 0.015 0.000 0.227 139 S C 1.875 176.415 174.600 -0.100 0.000 1.026 139 S CA 0.987 59.160 58.200 -0.044 0.000 0.981 139 S CB -0.301 62.849 63.200 -0.084 0.000 0.818 139 S HN 0.527 nan 8.310 nan 0.000 0.472 140 Q N 0.452 120.168 119.800 -0.141 0.000 2.050 140 Q HA -0.109 4.240 4.340 0.015 0.000 0.202 140 Q C 2.338 178.424 176.000 0.143 0.000 0.980 140 Q CA 1.239 56.946 55.803 -0.160 0.000 0.840 140 Q CB -0.470 28.243 28.738 -0.042 0.000 0.898 140 Q HN 0.408 nan 8.270 nan 0.000 0.424 141 L N 0.649 121.952 121.223 0.133 0.000 1.989 141 L HA -0.225 4.124 4.340 0.015 0.000 0.211 141 L C 2.496 179.456 176.870 0.150 0.000 1.071 141 L CA 2.303 57.238 54.840 0.159 0.000 0.749 141 L CB -0.936 41.201 42.059 0.129 0.000 0.890 141 L HN 0.127 nan 8.230 nan 0.000 0.431 142 S N -0.691 115.064 115.700 0.091 0.000 2.359 142 S HA -0.244 4.235 4.470 0.015 0.000 0.223 142 S C 2.153 176.823 174.600 0.116 0.000 1.039 142 S CA 1.609 59.853 58.200 0.074 0.000 1.042 142 S CB -0.688 62.518 63.200 0.010 0.000 0.915 142 S HN 0.676 nan 8.310 nan 0.000 0.439 143 A N 1.254 124.148 122.820 0.123 0.000 1.933 143 A HA 0.220 4.549 4.320 0.015 0.000 0.218 143 A C 2.476 180.195 177.584 0.225 0.000 1.175 143 A CA 1.880 54.024 52.037 0.177 0.000 0.628 143 A CB -1.348 17.783 19.000 0.218 0.000 0.814 143 A HN 0.845 nan 8.150 nan 0.000 0.444 144 A N -0.165 122.807 122.820 0.254 0.000 1.930 144 A HA -0.041 4.288 4.320 0.015 0.000 0.217 144 A C 2.059 179.736 177.584 0.154 0.000 1.175 144 A CA 1.499 53.654 52.037 0.196 0.000 0.627 144 A CB -0.543 18.574 19.000 0.196 0.000 0.815 144 A HN 0.499 nan 8.150 nan 0.000 0.443 145 I N -0.774 119.914 120.570 0.196 0.000 2.353 145 I HA -0.168 4.012 4.170 0.015 0.000 0.248 145 I C 2.505 178.769 176.117 0.245 0.000 1.119 145 I CA 1.525 62.977 61.300 0.253 0.000 1.417 145 I CB -0.542 37.659 38.000 0.334 0.000 1.078 145 I HN 0.188 nan 8.210 nan 0.000 0.421 146 T N 0.799 115.468 114.554 0.191 0.000 2.720 146 T HA -0.181 4.178 4.350 0.015 0.000 0.268 146 T C 2.025 176.797 174.700 0.120 0.000 1.037 146 T CA 1.581 63.776 62.100 0.158 0.000 1.144 146 T CB -0.287 68.656 68.868 0.125 0.000 0.864 146 T HN 0.480 nan 8.240 nan 0.000 0.444 147 A N 0.924 123.815 122.820 0.119 0.000 2.014 147 A HA 0.088 4.417 4.320 0.015 0.000 0.218 147 A C 2.023 179.686 177.584 0.131 0.000 1.163 147 A CA 0.777 52.893 52.037 0.132 0.000 0.652 147 A CB -0.534 18.562 19.000 0.159 0.000 0.808 147 A HN 0.345 nan 8.150 nan 0.000 0.449 148 L N 1.412 122.637 121.223 0.004 0.000 2.456 148 L HA -0.109 4.240 4.340 0.015 0.000 0.224 148 L C 2.156 178.716 176.870 -0.518 0.000 1.148 148 L CA 1.491 56.207 54.840 -0.206 0.000 0.825 148 L CB -1.235 40.692 42.059 -0.219 0.000 0.937 148 L HN 0.703 nan 8.230 nan 0.000 0.450 149 N N -0.682 117.841 118.700 -0.294 0.000 2.443 149 N HA -0.198 4.551 4.740 0.015 0.000 0.184 149 N C 1.552 176.961 175.510 -0.168 0.000 1.037 149 N CA 1.327 54.227 53.050 -0.249 0.000 0.896 149 N CB -0.053 38.467 38.487 0.056 0.000 0.959 149 N HN 0.447 nan 8.380 nan 0.000 0.442 150 S N -0.044 115.587 115.700 -0.116 0.000 2.440 150 S HA -0.058 4.421 4.470 0.015 0.000 0.238 150 S C 1.245 175.798 174.600 -0.079 0.000 1.010 150 S CA 0.715 58.864 58.200 -0.084 0.000 0.972 150 S CB -0.086 63.047 63.200 -0.113 0.000 0.774 150 S HN 0.271 nan 8.310 nan 0.000 0.501 151 E N 1.509 121.622 120.200 -0.145 0.000 2.478 151 E HA 0.218 4.578 4.350 0.015 0.000 0.194 151 E C 0.452 177.026 176.600 -0.043 0.000 1.045 151 E CA 0.010 56.345 56.400 -0.109 0.000 0.868 151 E CB -0.138 29.458 29.700 -0.174 0.000 0.885 151 E HN 0.475 nan 8.360 nan 0.000 0.505 152 S N 1.714 117.397 115.700 -0.028 0.000 2.544 152 S HA 0.010 4.489 4.470 0.015 0.000 0.290 152 S C 1.101 175.787 174.600 0.144 0.000 1.276 152 S CA -0.281 58.029 58.200 0.184 0.000 1.075 152 S CB 0.286 63.642 63.200 0.262 0.000 0.849 152 S HN 0.059 nan 8.310 nan 0.000 0.494 153 N N 3.594 122.421 118.700 0.212 0.000 2.290 153 N HA -0.020 4.729 4.740 0.015 0.000 0.179 153 N C 1.233 176.779 175.510 0.060 0.000 1.016 153 N CA 0.791 53.937 53.050 0.159 0.000 0.871 153 N CB -0.428 38.251 38.487 0.319 0.000 0.987 153 N HN 0.751 nan 8.380 nan 0.000 0.431 154 F N 1.973 121.978 119.950 0.092 0.000 2.146 154 F HA 0.001 4.537 4.527 0.016 0.000 0.298 154 F C 2.127 177.904 175.800 -0.037 0.000 1.096 154 F CA 1.157 59.179 58.000 0.036 0.000 1.275 154 F CB -0.278 38.778 39.000 0.092 0.000 1.008 154 F HN 0.001 nan 8.300 nan 0.000 0.480 155 A N 0.289 123.134 122.820 0.041 0.000 1.972 155 A HA -0.133 4.197 4.320 0.015 0.000 0.219 155 A C 2.208 179.698 177.584 -0.156 0.000 1.169 155 A CA 1.279 53.277 52.037 -0.065 0.000 0.635 155 A CB -0.510 18.523 19.000 0.055 0.000 0.810 155 A HN 0.282 nan 8.150 nan 0.000 0.446 156 R N -0.216 120.186 120.500 -0.163 0.000 2.057 156 R HA 0.087 4.436 4.340 0.015 0.000 0.229 156 R C 2.500 178.614 176.300 -0.310 0.000 1.136 156 R CA 1.450 57.438 56.100 -0.186 0.000 0.952 156 R CB -1.528 28.686 30.300 -0.144 0.000 0.848 156 R HN 0.457 nan 8.270 nan 0.000 0.430 157 A N 0.016 122.525 122.820 -0.518 0.000 1.892 157 A HA -0.264 4.065 4.320 0.015 0.000 0.218 157 A C 2.192 179.456 177.584 -0.533 0.000 1.188 157 A CA 1.805 53.412 52.037 -0.716 0.000 0.631 157 A CB -1.038 17.040 19.000 -1.537 0.000 0.822 157 A HN 0.459 nan 8.150 nan 0.000 0.447 158 Y N 0.513 120.362 120.300 -0.753 0.000 2.053 158 Y HA -0.185 4.374 4.550 0.015 0.000 0.277 158 Y C 2.736 178.435 175.900 -0.335 0.000 1.159 158 Y CA 1.867 59.586 58.100 -0.635 0.000 1.125 158 Y CB -0.692 37.176 38.460 -0.987 0.000 0.969 158 Y HN 0.319 nan 8.280 nan 0.000 0.492 159 A N 0.290 123.020 122.820 -0.149 0.000 1.940 159 A HA -0.226 4.104 4.320 0.015 0.000 0.219 159 A C 2.074 179.529 177.584 -0.216 0.000 1.176 159 A CA 1.951 53.907 52.037 -0.136 0.000 0.631 159 A CB -0.729 18.232 19.000 -0.065 0.000 0.814 159 A HN 0.651 nan 8.150 nan 0.000 0.446 160 E N -1.579 118.482 120.200 -0.233 0.000 2.333 160 E HA 0.007 4.367 4.350 0.015 0.000 0.198 160 E C 1.153 177.632 176.600 -0.203 0.000 1.007 160 E CA 0.768 57.049 56.400 -0.198 0.000 0.845 160 E CB -0.226 29.347 29.700 -0.211 0.000 0.766 160 E HN 0.865 nan 8.360 nan 0.000 0.507 161 G N 1.781 110.412 108.800 -0.282 0.000 2.145 161 G HA2 -0.207 3.762 3.960 0.015 0.000 0.176 161 G HA3 -0.207 3.762 3.960 0.015 0.000 0.176 161 G C 0.264 175.070 174.900 -0.156 0.000 1.013 161 G CA 0.102 45.060 45.100 -0.237 0.000 0.689 161 G HN 0.190 nan 8.290 nan 0.000 0.506 162 I N -0.908 119.575 120.570 -0.146 0.000 2.938 162 I HA 0.388 4.567 4.170 0.015 0.000 0.285 162 I C 0.353 176.531 176.117 0.100 0.000 1.182 162 I CA -1.894 59.414 61.300 0.013 0.000 1.388 162 I CB 0.109 38.157 38.000 0.081 0.000 1.390 162 I HN 0.239 nan 8.210 nan 0.000 0.600 163 N N 2.814 121.553 118.700 0.065 0.000 2.514 163 N HA 0.135 4.884 4.740 0.015 0.000 0.277 163 N C 0.808 176.172 175.510 -0.243 0.000 1.126 163 N CA -0.570 52.458 53.050 -0.037 0.000 0.978 163 N CB 0.792 39.261 38.487 -0.029 0.000 1.106 163 N HN 0.482 nan 8.380 nan 0.000 0.461 164 R N 0.935 121.109 120.500 -0.543 0.000 2.174 164 R HA -0.187 4.163 4.340 0.015 0.000 0.253 164 R C 1.643 177.548 176.300 -0.659 0.000 1.165 164 R CA 2.130 57.482 56.100 -1.246 0.000 0.984 164 R CB -0.818 29.113 30.300 -0.616 0.000 0.873 164 R HN 0.690 nan 8.270 nan 0.000 0.456 165 T N 1.272 115.681 114.554 -0.241 0.000 2.699 165 T HA -0.127 4.232 4.350 0.015 0.000 0.268 165 T C 1.483 176.226 174.700 0.072 0.000 1.036 165 T CA 1.244 63.326 62.100 -0.030 0.000 1.147 165 T CB -0.070 68.799 68.868 0.001 0.000 0.862 165 T HN 0.213 nan 8.240 nan 0.000 0.446 166 K N 0.249 120.673 120.400 0.040 0.000 2.444 166 K HA 0.136 4.465 4.320 0.015 0.000 0.193 166 K C 1.628 178.349 176.600 0.201 0.000 1.024 166 K CA 0.149 56.441 56.287 0.008 0.000 1.077 166 K CB -0.362 32.207 32.500 0.115 0.000 0.833 166 K HN 0.372 nan 8.250 nan 0.000 0.517 167 Y N 1.719 122.160 120.300 0.235 0.000 2.114 167 Y HA -0.285 4.274 4.550 0.015 0.000 0.282 167 Y C 2.299 178.366 175.900 0.278 0.000 1.165 167 Y CA 0.917 59.285 58.100 0.446 0.000 1.148 167 Y CB -1.108 37.608 38.460 0.427 0.000 0.972 167 Y HN 0.372 nan 8.280 nan 0.000 0.504 168 W N 1.695 123.151 121.300 0.261 0.000 2.350 168 W HA -0.181 4.488 4.660 0.016 0.000 0.289 168 W C 1.266 177.795 176.519 0.017 0.000 1.215 168 W CA 1.585 58.954 57.345 0.039 0.000 1.236 168 W CB -0.790 28.593 29.460 -0.129 0.000 1.130 168 W HN 0.243 nan 8.180 nan 0.000 0.541 169 E N 0.401 119.945 120.200 -1.093 0.000 2.106 169 E HA -0.168 4.191 4.350 0.015 0.000 0.192 169 E C 2.012 178.270 176.600 -0.569 0.000 0.984 169 E CA 1.422 57.058 56.400 -1.274 0.000 0.806 169 E CB -0.887 27.915 29.700 -1.496 0.000 0.750 169 E HN 0.225 nan 8.360 nan 0.000 0.458 170 F N 1.264 121.203 119.950 -0.018 0.000 2.113 170 F HA -0.155 4.381 4.527 0.015 0.000 0.297 170 F C 2.476 178.385 175.800 0.183 0.000 1.103 170 F CA 0.711 58.809 58.000 0.165 0.000 1.248 170 F CB -0.812 38.378 39.000 0.317 0.000 0.999 170 F HN -0.174 nan 8.300 nan 0.000 0.475 171 V N -0.557 119.529 119.914 0.287 0.000 2.392 171 V HA -0.343 3.786 4.120 0.015 0.000 0.249 171 V C 2.121 178.291 176.094 0.126 0.000 1.059 171 V CA 2.030 64.383 62.300 0.089 0.000 1.051 171 V CB -1.085 30.706 31.823 -0.054 0.000 0.658 171 V HN 0.453 nan 8.190 nan 0.000 0.455 172 Y N 1.448 121.782 120.300 0.057 0.000 2.145 172 Y HA -0.214 4.345 4.550 0.015 0.000 0.286 172 Y C 2.579 178.529 175.900 0.084 0.000 1.145 172 Y CA 2.002 60.158 58.100 0.094 0.000 1.148 172 Y CB -0.180 38.374 38.460 0.157 0.000 0.981 172 Y HN 0.259 nan 8.280 nan 0.000 0.507 173 E N 0.329 120.579 120.200 0.084 0.000 2.051 173 E HA -0.198 4.161 4.350 0.015 0.000 0.192 173 E C 1.844 178.438 176.600 -0.009 0.000 0.991 173 E CA 1.457 57.868 56.400 0.018 0.000 0.799 173 E CB -0.498 29.294 29.700 0.153 0.000 0.748 173 E HN 0.580 nan 8.360 nan 0.000 0.449 174 D N 0.792 121.231 120.400 0.065 0.000 2.123 174 D HA -0.119 4.531 4.640 0.015 0.000 0.196 174 D C 1.845 178.029 176.300 -0.193 0.000 0.992 174 D CA 1.511 55.519 54.000 0.013 0.000 0.833 174 D CB -0.242 40.598 40.800 0.068 0.000 0.954 174 D HN 0.170 nan 8.370 nan 0.000 0.455 175 A N 0.625 123.336 122.820 -0.181 0.000 1.902 175 A HA -0.158 4.172 4.320 0.015 0.000 0.217 175 A C 2.150 179.559 177.584 -0.292 0.000 1.181 175 A CA 1.284 53.182 52.037 -0.232 0.000 0.623 175 A CB -0.372 18.568 19.000 -0.100 0.000 0.818 175 A HN 0.093 nan 8.150 nan 0.000 0.443 176 M N -0.093 119.332 119.600 -0.290 0.000 2.159 176 M HA -0.122 4.367 4.480 0.015 0.000 0.263 176 M C 1.365 177.532 176.300 -0.222 0.000 1.063 176 M CA 1.417 56.578 55.300 -0.232 0.000 1.110 176 M CB -1.436 31.028 32.600 -0.228 0.000 1.374 176 M HN 0.335 nan 8.290 nan 0.000 0.411 177 D N 0.286 120.596 120.400 -0.151 0.000 2.117 177 D HA -0.106 4.543 4.640 0.015 0.000 0.198 177 D C 1.988 178.218 176.300 -0.116 0.000 0.982 177 D CA 0.789 54.748 54.000 -0.069 0.000 0.828 177 D CB -0.259 40.579 40.800 0.063 0.000 0.967 177 D HN 0.185 nan 8.370 nan 0.000 0.464 178 L N 0.659 121.744 121.223 -0.229 0.000 2.005 178 L HA -0.031 4.318 4.340 0.015 0.000 0.207 178 L C 2.085 178.723 176.870 -0.387 0.000 1.072 178 L CA 1.329 55.992 54.840 -0.296 0.000 0.744 178 L CB -0.588 41.135 42.059 -0.560 0.000 0.895 178 L HN -0.020 nan 8.230 nan 0.000 0.433 179 I N -0.229 119.997 120.570 -0.573 0.000 2.264 179 I HA -0.325 3.854 4.170 0.015 0.000 0.248 179 I C 2.513 178.239 176.117 -0.652 0.000 1.111 179 I CA 1.243 62.068 61.300 -0.792 0.000 1.382 179 I CB -0.523 36.637 38.000 -1.399 0.000 1.060 179 I HN 0.392 nan 8.210 nan 0.000 0.418 180 A N 0.675 123.160 122.820 -0.557 0.000 1.930 180 A HA -0.183 4.146 4.320 0.015 0.000 0.217 180 A C 2.252 179.799 177.584 -0.062 0.000 1.175 180 A CA 1.500 53.399 52.037 -0.230 0.000 0.627 180 A CB -0.276 18.660 19.000 -0.107 0.000 0.815 180 A HN 0.368 nan 8.150 nan 0.000 0.443 181 K N -0.388 119.955 120.400 -0.094 0.000 2.262 181 K HA 0.269 4.598 4.320 0.015 0.000 0.200 181 K C 1.665 178.217 176.600 -0.080 0.000 1.049 181 K CA 0.305 56.560 56.287 -0.052 0.000 0.979 181 K CB -0.236 32.258 32.500 -0.011 0.000 0.773 181 K HN 0.339 nan 8.250 nan 0.000 0.474 182 L N 1.520 122.668 121.223 -0.125 0.000 2.054 182 L HA -0.229 4.120 4.340 0.015 0.000 0.220 182 L C -0.774 175.949 176.870 -0.244 0.000 1.081 182 L CA 1.882 56.632 54.840 -0.151 0.000 0.780 182 L CB -1.275 40.671 42.059 -0.189 0.000 0.893 182 L HN 0.149 nan 8.230 nan 0.000 0.438 183 P HA -0.088 nan 4.420 nan 0.000 0.219 183 P C 1.769 178.962 177.300 -0.178 0.000 1.150 183 P CA 1.205 63.900 63.100 -0.676 0.000 0.814 183 P CB -0.176 30.962 31.700 -0.936 0.000 0.787 184 C N -0.843 118.402 119.300 -0.092 0.000 2.432 184 C HA -0.076 4.393 4.460 0.015 0.000 0.277 184 C C 2.848 177.864 174.990 0.043 0.000 1.249 184 C CA 0.816 59.834 59.018 0.001 0.000 1.725 184 C CB -1.476 26.260 27.740 -0.008 0.000 2.028 184 C HN 0.097 nan 8.230 nan 0.000 0.477 185 V N 1.270 121.201 119.914 0.029 0.000 2.427 185 V HA -0.170 3.959 4.120 0.015 0.000 0.248 185 V C 2.658 178.842 176.094 0.151 0.000 1.051 185 V CA 2.124 64.472 62.300 0.080 0.000 1.048 185 V CB -1.236 30.635 31.823 0.081 0.000 0.666 185 V HN 0.604 nan 8.190 nan 0.000 0.456 186 A N 0.048 122.951 122.820 0.138 0.000 1.898 186 A HA -0.069 4.260 4.320 0.015 0.000 0.216 186 A C 2.425 180.302 177.584 0.487 0.000 1.181 186 A CA 1.975 54.194 52.037 0.304 0.000 0.620 186 A CB -0.738 18.408 19.000 0.243 0.000 0.819 186 A HN 0.544 nan 8.150 nan 0.000 0.442 187 A N -0.063 123.007 122.820 0.416 0.000 1.873 187 A HA -0.152 4.177 4.320 0.015 0.000 0.215 187 A C 2.084 179.828 177.584 0.266 0.000 1.186 187 A CA 2.214 54.468 52.037 0.362 0.000 0.616 187 A CB -0.460 18.716 19.000 0.293 0.000 0.823 187 A HN 0.500 nan 8.150 nan 0.000 0.442 188 K N 0.078 120.596 120.400 0.196 0.000 2.103 188 K HA -0.073 4.256 4.320 0.015 0.000 0.207 188 K C 1.664 178.352 176.600 0.147 0.000 1.048 188 K CA 1.590 57.959 56.287 0.136 0.000 0.930 188 K CB -0.402 32.151 32.500 0.088 0.000 0.716 188 K HN 0.522 nan 8.250 nan 0.000 0.444 189 I N -0.191 120.511 120.570 0.219 0.000 2.226 189 I HA -0.287 3.892 4.170 0.015 0.000 0.245 189 I C 2.069 178.262 176.117 0.126 0.000 1.100 189 I CA 1.358 62.791 61.300 0.220 0.000 1.374 189 I CB -0.380 37.831 38.000 0.351 0.000 1.057 189 I HN 0.248 nan 8.210 nan 0.000 0.413 190 Y N 1.747 122.071 120.300 0.040 0.000 2.114 190 Y HA -0.292 4.267 4.550 0.015 0.000 0.284 190 Y C 2.749 178.598 175.900 -0.084 0.000 1.143 190 Y CA 1.684 59.700 58.100 -0.140 0.000 1.135 190 Y CB -0.217 38.077 38.460 -0.277 0.000 0.980 190 Y HN -0.080 nan 8.280 nan 0.000 0.499 191 R N 0.804 121.385 120.500 0.135 0.000 2.082 191 R HA -0.191 4.158 4.340 0.015 0.000 0.234 191 R C 2.091 178.347 176.300 -0.074 0.000 1.136 191 R CA 2.281 58.416 56.100 0.058 0.000 0.935 191 R CB -1.134 29.224 30.300 0.097 0.000 0.842 191 R HN 0.549 nan 8.270 nan 0.000 0.430 192 N N -0.623 118.040 118.700 -0.062 0.000 2.149 192 N HA -0.184 4.565 4.740 0.015 0.000 0.188 192 N C 1.215 176.598 175.510 -0.211 0.000 1.019 192 N CA 0.992 53.986 53.050 -0.093 0.000 0.857 192 N CB -0.087 38.377 38.487 -0.039 0.000 0.997 192 N HN 0.011 nan 8.380 nan 0.000 0.426 193 L N -0.737 120.235 121.223 -0.418 0.000 2.127 193 L HA -0.027 4.322 4.340 0.015 0.000 0.203 193 L C 0.854 177.222 176.870 -0.837 0.000 1.080 193 L CA 1.560 55.947 54.840 -0.755 0.000 0.768 193 L CB -0.234 41.061 42.059 -1.273 0.000 0.924 193 L HN 0.212 nan 8.230 nan 0.000 0.444 194 Y N -2.098 117.988 120.300 -0.357 0.000 2.453 194 Y HA 0.303 4.862 4.550 0.016 0.000 0.247 194 Y C 1.171 176.903 175.900 -0.281 0.000 1.124 194 Y CA -0.426 57.429 58.100 -0.407 0.000 1.243 194 Y CB 0.250 38.208 38.460 -0.836 0.000 1.213 194 Y HN -0.097 nan 8.280 nan 0.000 0.523 195 R N 0.556 120.998 120.500 -0.097 0.000 2.700 195 R HA 0.531 4.881 4.340 0.015 0.000 0.399 195 R C 0.776 177.051 176.300 -0.041 0.000 1.115 195 R CA 0.157 56.234 56.100 -0.038 0.000 1.058 195 R CB 0.024 30.335 30.300 0.018 0.000 1.389 195 R HN 0.136 nan 8.270 nan 0.000 0.582 196 A N 0.499 123.284 122.820 -0.059 0.000 2.826 196 A HA -0.208 4.121 4.320 0.015 0.000 0.274 196 A C 1.240 178.800 177.584 -0.040 0.000 1.443 196 A CA 1.302 53.311 52.037 -0.047 0.000 0.833 196 A CB -2.077 16.902 19.000 -0.034 0.000 1.023 196 A HN 0.795 nan 8.150 nan 0.000 0.600 197 G N -1.685 107.087 108.800 -0.047 0.000 2.168 197 G HA2 -0.022 3.947 3.960 0.015 0.000 0.257 197 G HA3 -0.022 3.947 3.960 0.015 0.000 0.257 197 G C 0.707 175.598 174.900 -0.015 0.000 0.997 197 G CA 1.340 46.421 45.100 -0.031 0.000 0.708 197 G HN 2.586 nan 8.290 nan 0.000 0.520 198 S N -0.113 115.581 115.700 -0.009 0.000 2.573 198 S HA 0.537 5.016 4.470 0.015 0.000 0.277 198 S C 0.935 175.542 174.600 0.011 0.000 1.346 198 S CA 0.433 58.633 58.200 -0.000 0.000 1.034 198 S CB 1.465 64.665 63.200 0.000 0.000 0.879 198 S HN 1.989 nan 8.310 nan 0.000 0.528 199 S N 1.589 117.294 115.700 0.010 0.000 2.579 199 S HA 0.160 4.639 4.470 0.015 0.000 0.275 199 S C 1.299 175.915 174.600 0.028 0.000 1.345 199 S CA -0.378 57.831 58.200 0.015 0.000 1.031 199 S CB -0.123 63.082 63.200 0.008 0.000 0.892 199 S HN 0.981 nan 8.310 nan 0.000 0.529 200 I N -0.118 120.474 120.570 0.036 0.000 2.761 200 I HA 0.368 4.547 4.170 0.015 0.000 0.261 200 I C 1.304 177.445 176.117 0.039 0.000 1.198 200 I CA 0.399 61.730 61.300 0.051 0.000 1.482 200 I CB -1.403 36.638 38.000 0.068 0.000 1.100 200 I HN 1.015 nan 8.210 nan 0.000 0.445 201 G N 1.570 110.385 108.800 0.025 0.000 2.496 201 G HA2 -0.054 3.915 3.960 0.015 0.000 0.243 201 G HA3 -0.054 3.915 3.960 0.015 0.000 0.243 201 G C -0.254 174.656 174.900 0.016 0.000 1.176 201 G CA 0.061 45.172 45.100 0.017 0.000 0.940 201 G HN 1.048 nan 8.290 nan 0.000 0.573 202 A N -0.872 121.955 122.820 0.013 0.000 2.386 202 A HA 0.783 5.113 4.320 0.015 0.000 0.308 202 A C -0.363 177.226 177.584 0.009 0.000 1.128 202 A CA -0.554 51.489 52.037 0.010 0.000 0.789 202 A CB 1.299 20.301 19.000 0.003 0.000 1.325 202 A HN 1.122 nan 8.150 nan 0.000 0.437 203 I N 1.965 122.541 120.570 0.010 0.000 2.315 203 I HA 0.201 4.381 4.170 0.015 0.000 0.291 203 I C -0.384 175.732 176.117 -0.002 0.000 1.006 203 I CA -0.250 61.057 61.300 0.012 0.000 1.265 203 I CB 1.091 39.108 38.000 0.028 0.000 1.387 203 I HN 0.609 nan 8.210 nan 0.000 0.475 204 D N 4.679 125.067 120.400 -0.020 0.000 2.339 204 D HA 0.111 4.760 4.640 0.015 0.000 0.241 204 D C 1.002 177.292 176.300 -0.017 0.000 1.183 204 D CA -0.068 53.913 54.000 -0.032 0.000 0.859 204 D CB 1.108 41.863 40.800 -0.075 0.000 1.067 204 D HN 0.476 nan 8.370 nan 0.000 0.484 205 S N 3.278 118.974 115.700 -0.007 0.000 2.493 205 S HA -0.167 4.312 4.470 0.015 0.000 0.243 205 S C 1.328 175.925 174.600 -0.005 0.000 0.991 205 S CA 0.765 58.964 58.200 -0.002 0.000 0.957 205 S CB 0.082 63.279 63.200 -0.004 0.000 0.756 205 S HN 0.388 nan 8.310 nan 0.000 0.521 206 K N 0.526 120.919 120.400 -0.011 0.000 2.404 206 K HA 0.379 4.708 4.320 0.015 0.000 0.194 206 K C 0.212 176.811 176.600 -0.002 0.000 1.023 206 K CA 0.077 56.359 56.287 -0.007 0.000 1.094 206 K CB 0.066 32.562 32.500 -0.007 0.000 0.841 206 K HN 0.367 nan 8.250 nan 0.000 0.523 207 L N 1.016 122.234 121.223 -0.009 0.000 2.335 207 L HA 0.316 4.665 4.340 0.015 0.000 0.268 207 L C 0.036 176.955 176.870 0.083 0.000 1.016 207 L CA -1.235 53.609 54.840 0.007 0.000 0.805 207 L CB 1.008 42.990 42.059 -0.128 0.000 1.311 207 L HN 0.202 nan 8.230 nan 0.000 0.456 208 D N -1.341 119.151 120.400 0.154 0.000 2.283 208 D HA -0.044 4.605 4.640 0.015 0.000 0.248 208 D C 0.673 177.165 176.300 0.321 0.000 1.072 208 D CA -0.575 53.554 54.000 0.214 0.000 0.929 208 D CB 1.395 42.316 40.800 0.202 0.000 1.182 208 D HN 0.621 nan 8.370 nan 0.000 0.433 209 W N 2.341 123.742 121.300 0.169 0.000 2.290 209 W HA -0.314 4.354 4.660 0.015 0.000 0.323 209 W C 2.213 178.839 176.519 0.179 0.000 1.260 209 W CA 2.840 60.301 57.345 0.194 0.000 1.266 209 W CB -0.533 29.132 29.460 0.342 0.000 1.149 209 W HN 0.422 nan 8.180 nan 0.000 0.482 210 S N -1.892 113.981 115.700 0.288 0.000 2.382 210 S HA -0.304 4.175 4.470 0.015 0.000 0.228 210 S C 1.622 176.300 174.600 0.130 0.000 1.027 210 S CA 1.579 59.840 58.200 0.101 0.000 0.991 210 S CB -0.916 62.338 63.200 0.090 0.000 0.823 210 S HN 0.581 nan 8.310 nan 0.000 0.469 211 H N 0.969 120.073 119.070 0.058 0.000 2.389 211 H HA 0.024 4.589 4.556 0.016 0.000 0.299 211 H C 1.996 177.352 175.328 0.046 0.000 1.081 211 H CA 1.177 57.248 56.048 0.039 0.000 1.345 211 H CB -0.009 29.783 29.762 0.049 0.000 1.393 211 H HN 0.392 nan 8.280 nan 0.000 0.520 212 N N -0.446 118.338 118.700 0.139 0.000 2.270 212 N HA -0.138 4.611 4.740 0.015 0.000 0.181 212 N C 1.495 177.070 175.510 0.108 0.000 1.016 212 N CA 0.658 53.742 53.050 0.058 0.000 0.870 212 N CB -0.051 38.467 38.487 0.051 0.000 0.979 212 N HN 0.199 nan 8.380 nan 0.000 0.431 213 F N 1.949 121.821 119.950 -0.129 0.000 2.102 213 F HA -0.147 4.389 4.527 0.015 0.000 0.298 213 F C 2.553 178.303 175.800 -0.083 0.000 1.105 213 F CA 1.573 59.458 58.000 -0.192 0.000 1.239 213 F CB -1.202 37.563 39.000 -0.391 0.000 0.991 213 F HN 0.059 nan 8.300 nan 0.000 0.474 214 T N -2.149 112.381 114.554 -0.041 0.000 2.833 214 T HA -0.190 4.169 4.350 0.015 0.000 0.269 214 T C 1.850 176.587 174.700 0.063 0.000 1.054 214 T CA 1.705 63.761 62.100 -0.074 0.000 1.135 214 T CB -1.038 67.837 68.868 0.013 0.000 0.869 214 T HN 0.420 nan 8.240 nan 0.000 0.466 215 N N 0.786 119.552 118.700 0.110 0.000 2.106 215 N HA 0.043 4.792 4.740 0.015 0.000 0.188 215 N C 2.062 177.608 175.510 0.061 0.000 1.029 215 N CA 1.362 54.467 53.050 0.091 0.000 0.848 215 N CB -0.296 38.224 38.487 0.055 0.000 1.007 215 N HN 0.342 nan 8.380 nan 0.000 0.423 216 M N 0.558 120.199 119.600 0.069 0.000 2.213 216 M HA -0.123 4.366 4.480 0.015 0.000 0.263 216 M C 1.752 178.088 176.300 0.060 0.000 1.062 216 M CA 1.168 56.515 55.300 0.079 0.000 1.105 216 M CB -0.137 32.539 32.600 0.126 0.000 1.385 216 M HN 0.197 nan 8.290 nan 0.000 0.417 217 L N -0.681 120.535 121.223 -0.011 0.000 2.217 217 L HA 0.003 4.352 4.340 0.015 0.000 0.211 217 L C 1.320 178.226 176.870 0.059 0.000 1.107 217 L CA 0.725 55.523 54.840 -0.069 0.000 0.783 217 L CB -0.611 41.269 42.059 -0.298 0.000 0.919 217 L HN 0.621 nan 8.230 nan 0.000 0.442 218 G N -1.140 107.695 108.800 0.058 0.000 2.164 218 G HA2 -0.277 3.693 3.960 0.015 0.000 0.212 218 G HA3 -0.277 3.693 3.960 0.015 0.000 0.212 218 G C -0.380 174.435 174.900 -0.141 0.000 1.031 218 G CA -0.536 44.552 45.100 -0.021 0.000 0.730 218 G HN 0.202 nan 8.290 nan 0.000 0.501 219 Y N -0.212 120.026 120.300 -0.104 0.000 2.409 219 Y HA 0.594 5.153 4.550 0.016 0.000 0.339 219 Y C 1.415 177.301 175.900 -0.023 0.000 1.033 219 Y CA 0.080 58.091 58.100 -0.148 0.000 1.094 219 Y CB 2.364 40.629 38.460 -0.325 0.000 1.210 219 Y HN 0.302 nan 8.280 nan 0.000 0.456 220 T N -3.302 111.314 114.554 0.103 0.000 3.087 220 T HA 0.085 4.444 4.350 0.015 0.000 0.283 220 T C -0.225 174.530 174.700 0.093 0.000 0.956 220 T CA -0.359 61.798 62.100 0.096 0.000 0.894 220 T CB -0.025 68.872 68.868 0.048 0.000 1.160 220 T HN 0.435 nan 8.240 nan 0.000 0.532 221 D N 3.729 124.204 120.400 0.126 0.000 2.434 221 D HA 0.164 4.813 4.640 0.015 0.000 0.252 221 D C -1.461 174.895 176.300 0.093 0.000 1.185 221 D CA -1.886 52.195 54.000 0.136 0.000 0.886 221 D CB 1.773 42.711 40.800 0.229 0.000 1.148 221 D HN 0.069 nan 8.370 nan 0.000 0.483 222 P HA -0.115 nan 4.420 nan 0.000 0.225 222 P C 1.000 178.266 177.300 -0.057 0.000 1.148 222 P CA 0.739 63.823 63.100 -0.026 0.000 0.779 222 P CB 0.425 32.116 31.700 -0.015 0.000 0.780 223 Q N -1.502 118.288 119.800 -0.016 0.000 2.187 223 Q HA -0.009 4.340 4.340 0.015 0.000 0.199 223 Q C 1.687 177.508 176.000 -0.299 0.000 0.957 223 Q CA 0.924 56.674 55.803 -0.089 0.000 0.857 223 Q CB -1.195 27.569 28.738 0.043 0.000 0.929 223 Q HN 0.178 nan 8.270 nan 0.000 0.453 224 F N 0.056 119.703 119.950 -0.506 0.000 2.293 224 F HA -0.135 4.401 4.527 0.015 0.000 0.300 224 F C 1.711 177.256 175.800 -0.426 0.000 1.086 224 F CA 1.547 59.141 58.000 -0.677 0.000 1.375 224 F CB -0.149 38.586 39.000 -0.442 0.000 1.045 224 F HN 0.010 nan 8.300 nan 0.000 0.516 225 T N -0.022 114.346 114.554 -0.310 0.000 2.737 225 T HA -0.156 4.203 4.350 0.015 0.000 0.265 225 T C 1.794 176.293 174.700 -0.335 0.000 1.038 225 T CA 1.454 63.349 62.100 -0.340 0.000 1.144 225 T CB -0.281 68.396 68.868 -0.319 0.000 0.866 225 T HN 0.244 nan 8.240 nan 0.000 0.434 226 E N 1.099 121.149 120.200 -0.250 0.000 2.118 226 E HA -0.091 4.268 4.350 0.015 0.000 0.195 226 E C 2.233 178.699 176.600 -0.225 0.000 0.992 226 E CA 0.642 56.949 56.400 -0.155 0.000 0.804 226 E CB -0.440 29.228 29.700 -0.054 0.000 0.741 226 E HN 0.384 nan 8.360 nan 0.000 0.458 227 L N 0.264 121.227 121.223 -0.433 0.000 2.017 227 L HA -0.190 4.160 4.340 0.015 0.000 0.208 227 L C 2.432 178.986 176.870 -0.527 0.000 1.073 227 L CA 1.147 55.577 54.840 -0.684 0.000 0.745 227 L CB -0.213 41.313 42.059 -0.889 0.000 0.894 227 L HN 0.185 nan 8.230 nan 0.000 0.432 228 M N -0.244 118.970 119.600 -0.644 0.000 2.144 228 M HA -0.241 4.248 4.480 0.015 0.000 0.260 228 M C 2.328 178.515 176.300 -0.187 0.000 1.067 228 M CA 1.753 56.747 55.300 -0.509 0.000 1.095 228 M CB -1.014 31.215 32.600 -0.619 0.000 1.365 228 M HN 0.298 nan 8.290 nan 0.000 0.406 229 R N -0.678 119.732 120.500 -0.151 0.000 2.075 229 R HA -0.159 4.191 4.340 0.015 0.000 0.232 229 R C 2.137 178.445 176.300 0.014 0.000 1.126 229 R CA 1.159 57.252 56.100 -0.011 0.000 0.963 229 R CB -0.663 29.634 30.300 -0.005 0.000 0.858 229 R HN 0.266 nan 8.270 nan 0.000 0.435 230 L N -0.070 121.118 121.223 -0.058 0.000 2.005 230 L HA -0.171 4.178 4.340 0.015 0.000 0.207 230 L C 2.159 179.020 176.870 -0.015 0.000 1.072 230 L CA 1.632 56.440 54.840 -0.053 0.000 0.744 230 L CB -0.790 41.181 42.059 -0.146 0.000 0.895 230 L HN 0.054 nan 8.230 nan 0.000 0.433 231 Y N 0.060 120.259 120.300 -0.167 0.000 2.069 231 Y HA -0.313 4.247 4.550 0.016 0.000 0.278 231 Y C 2.287 178.237 175.900 0.084 0.000 1.175 231 Y CA 2.396 60.454 58.100 -0.071 0.000 1.134 231 Y CB -0.409 37.912 38.460 -0.231 0.000 0.965 231 Y HN 0.205 nan 8.280 nan 0.000 0.498 232 L N -1.337 120.086 121.223 0.332 0.000 2.201 232 L HA -0.213 4.136 4.340 0.015 0.000 0.212 232 L C 2.251 179.262 176.870 0.235 0.000 1.105 232 L CA 1.574 56.611 54.840 0.329 0.000 0.775 232 L CB -0.797 41.478 42.059 0.360 0.000 0.913 232 L HN 0.227 nan 8.230 nan 0.000 0.440 233 T N 0.727 115.366 114.554 0.142 0.000 2.732 233 T HA -0.109 4.250 4.350 0.015 0.000 0.261 233 T C 1.855 176.552 174.700 -0.005 0.000 1.040 233 T CA 1.609 63.742 62.100 0.054 0.000 1.145 233 T CB -0.197 68.689 68.868 0.030 0.000 0.866 233 T HN 0.450 nan 8.240 nan 0.000 0.427 234 I N -0.665 119.903 120.570 -0.003 0.000 2.493 234 I HA -0.040 4.140 4.170 0.015 0.000 0.254 234 I C 1.793 177.831 176.117 -0.133 0.000 1.160 234 I CA 1.580 62.857 61.300 -0.038 0.000 1.445 234 I CB -0.565 37.346 38.000 -0.148 0.000 1.086 234 I HN 0.193 nan 8.210 nan 0.000 0.433 235 H N 0.878 119.861 119.070 -0.144 0.000 2.551 235 H HA 0.139 4.705 4.556 0.016 0.000 0.271 235 H C 2.351 177.764 175.328 0.141 0.000 0.984 235 H CA 0.650 56.579 56.048 -0.198 0.000 1.164 235 H CB 0.194 29.625 29.762 -0.551 0.000 1.437 235 H HN 0.499 nan 8.280 nan 0.000 0.550 236 S N -0.760 115.088 115.700 0.245 0.000 2.382 236 S HA -0.112 4.368 4.470 0.015 0.000 0.228 236 S C 0.571 175.385 174.600 0.357 0.000 1.027 236 S CA 1.181 59.541 58.200 0.266 0.000 0.991 236 S CB 0.334 63.596 63.200 0.103 0.000 0.823 236 S HN 0.305 nan 8.310 nan 0.000 0.469 237 D N -1.508 119.162 120.400 0.450 0.000 2.717 237 D HA 0.410 5.059 4.640 0.015 0.000 0.223 237 D C -1.368 175.295 176.300 0.605 0.000 1.240 237 D CA -0.538 53.786 54.000 0.540 0.000 0.801 237 D CB 1.366 42.506 40.800 0.567 0.000 1.556 237 D HN 0.224 nan 8.370 nan 0.000 0.462 238 H N 2.608 121.856 119.070 0.297 0.000 3.186 238 H HA 0.163 4.727 4.556 0.014 0.000 0.219 238 H C -0.495 174.862 175.328 0.048 0.000 1.393 238 H CA 0.117 56.268 56.048 0.171 0.000 1.183 238 H CB 0.478 30.369 29.762 0.214 0.000 2.346 238 H HN 0.739 nan 8.280 nan 0.000 0.535 239 E N -1.569 118.596 120.200 -0.059 0.000 8.880 239 E HA -0.188 4.171 4.350 0.015 0.000 0.183 239 E C 0.038 176.220 176.600 -0.697 0.000 1.450 239 E CA 0.961 57.226 56.400 -0.224 0.000 2.521 239 E CB -1.212 28.367 29.700 -0.201 0.000 1.229 239 E HN 0.379 nan 8.360 nan 0.000 0.443 240 G N -0.660 107.526 108.800 -1.022 0.000 3.126 240 G HA2 0.348 4.317 3.960 0.015 0.000 0.224 240 G HA3 0.348 4.317 3.960 0.015 0.000 0.224 240 G C 0.957 175.546 174.900 -0.518 0.000 1.142 240 G CA 0.325 44.687 45.100 -1.229 0.000 0.759 240 G HN 0.809 nan 8.290 nan 0.000 0.550 241 G N 0.732 109.320 108.800 -0.354 0.000 2.920 241 G HA2 0.023 3.992 3.960 0.015 0.000 0.208 241 G HA3 0.023 3.992 3.960 0.015 0.000 0.208 241 G C 0.684 175.500 174.900 -0.139 0.000 1.159 241 G CA -0.037 44.897 45.100 -0.277 0.000 0.784 241 G HN 0.593 nan 8.290 nan 0.000 0.535 242 N N -0.372 118.271 118.700 -0.096 0.000 2.453 242 N HA 0.130 4.879 4.740 0.015 0.000 0.253 242 N C 1.165 176.652 175.510 -0.039 0.000 1.252 242 N CA -0.232 52.792 53.050 -0.043 0.000 0.917 242 N CB 1.307 39.863 38.487 0.116 0.000 1.117 242 N HN -0.179 nan 8.380 nan 0.000 0.442 243 V N 1.072 120.836 119.914 -0.249 0.000 2.282 243 V HA -0.331 3.798 4.120 0.015 0.000 0.249 243 V C 2.368 178.505 176.094 0.071 0.000 1.057 243 V CA 2.554 64.766 62.300 -0.146 0.000 1.032 243 V CB -1.234 30.399 31.823 -0.316 0.000 0.645 243 V HN 0.930 nan 8.190 nan 0.000 0.447 244 S N 0.772 116.634 115.700 0.269 0.000 2.368 244 S HA -0.121 4.358 4.470 0.015 0.000 0.224 244 S C 2.115 176.797 174.600 0.135 0.000 1.029 244 S CA 1.260 59.555 58.200 0.157 0.000 0.988 244 S CB -0.623 62.619 63.200 0.070 0.000 0.838 244 S HN 0.606 nan 8.310 nan 0.000 0.462 245 A N 1.901 124.821 122.820 0.168 0.000 1.855 245 A HA -0.116 4.213 4.320 0.015 0.000 0.215 245 A C 2.128 179.854 177.584 0.237 0.000 1.191 245 A CA 1.588 53.735 52.037 0.183 0.000 0.613 245 A CB -1.428 17.593 19.000 0.034 0.000 0.829 245 A HN 0.752 nan 8.150 nan 0.000 0.442 246 H N -0.526 118.563 119.070 0.031 0.000 2.319 246 H HA -0.149 4.416 4.556 0.015 0.000 0.297 246 H C 2.200 177.608 175.328 0.132 0.000 1.097 246 H CA 1.773 57.856 56.048 0.058 0.000 1.285 246 H CB 0.087 29.840 29.762 -0.013 0.000 1.368 246 H HN 0.463 nan 8.280 nan 0.000 0.495 247 T N -0.147 114.461 114.554 0.090 0.000 2.635 247 T HA -0.251 4.108 4.350 0.015 0.000 0.267 247 T C 2.360 177.108 174.700 0.080 0.000 1.040 247 T CA 1.878 63.977 62.100 -0.002 0.000 1.156 247 T CB -0.562 68.293 68.868 -0.021 0.000 0.863 247 T HN 0.570 nan 8.240 nan 0.000 0.430 248 S N 1.104 116.888 115.700 0.140 0.000 2.370 248 S HA -0.257 4.222 4.470 0.015 0.000 0.226 248 S C 1.942 176.670 174.600 0.213 0.000 1.033 248 S CA 1.902 60.204 58.200 0.169 0.000 1.011 248 S CB -0.743 62.591 63.200 0.223 0.000 0.852 248 S HN 0.729 nan 8.310 nan 0.000 0.457 249 H N 0.904 120.095 119.070 0.203 0.000 2.357 249 H HA 0.123 4.688 4.556 0.016 0.000 0.301 249 H C 2.025 177.467 175.328 0.189 0.000 1.082 249 H CA 1.546 57.740 56.048 0.243 0.000 1.342 249 H CB -0.422 29.546 29.762 0.344 0.000 1.389 249 H HN 0.378 nan 8.280 nan 0.000 0.511 250 L N -0.004 121.361 121.223 0.238 0.000 2.017 250 L HA -0.101 4.248 4.340 0.015 0.000 0.208 250 L C 2.133 179.020 176.870 0.028 0.000 1.073 250 L CA 1.469 56.373 54.840 0.107 0.000 0.745 250 L CB -0.756 41.301 42.059 -0.003 0.000 0.894 250 L HN 0.240 nan 8.230 nan 0.000 0.432 251 V N 0.388 120.318 119.914 0.025 0.000 2.407 251 V HA -0.175 3.954 4.120 0.015 0.000 0.248 251 V C 2.655 178.748 176.094 -0.002 0.000 1.055 251 V CA 1.686 63.993 62.300 0.012 0.000 1.049 251 V CB -1.690 30.144 31.823 0.019 0.000 0.662 251 V HN 0.647 nan 8.190 nan 0.000 0.455 252 G N 0.334 109.131 108.800 -0.006 0.000 2.432 252 G HA2 -0.288 3.681 3.960 0.015 0.000 0.219 252 G HA3 -0.288 3.681 3.960 0.015 0.000 0.219 252 G C 1.862 176.720 174.900 -0.069 0.000 1.135 252 G CA 1.359 46.431 45.100 -0.046 0.000 0.767 252 G HN 0.650 nan 8.290 nan 0.000 0.550 253 S N 1.115 116.774 115.700 -0.068 0.000 2.400 253 S HA 0.086 4.565 4.470 0.015 0.000 0.232 253 S C 2.422 177.023 174.600 0.002 0.000 1.025 253 S CA 1.464 59.644 58.200 -0.035 0.000 0.993 253 S CB -0.415 62.768 63.200 -0.027 0.000 0.808 253 S HN 0.617 nan 8.310 nan 0.000 0.478 254 A N 0.958 123.774 122.820 -0.007 0.000 2.235 254 A HA 0.502 4.831 4.320 0.015 0.000 0.208 254 A C 1.262 178.825 177.584 -0.035 0.000 1.172 254 A CA 0.581 52.616 52.037 -0.004 0.000 0.786 254 A CB -0.789 18.207 19.000 -0.007 0.000 0.804 254 A HN 0.874 nan 8.150 nan 0.000 0.479 255 L N -1.333 119.860 121.223 -0.051 0.000 4.447 255 L HA -0.160 4.189 4.340 0.015 0.000 0.400 255 L C 0.157 176.990 176.870 -0.063 0.000 1.110 255 L CA -0.073 54.713 54.840 -0.090 0.000 1.010 255 L CB -2.733 39.233 42.059 -0.154 0.000 2.154 255 L HN 0.262 nan 8.230 nan 0.000 0.685 256 S N 0.651 116.325 115.700 -0.044 0.000 2.572 256 S HA 0.262 4.741 4.470 0.015 0.000 0.279 256 S C 0.516 175.127 174.600 0.019 0.000 1.341 256 S CA 0.004 58.205 58.200 0.002 0.000 1.043 256 S CB 1.112 64.320 63.200 0.014 0.000 0.887 256 S HN 0.481 nan 8.310 nan 0.000 0.516 257 D N 2.618 123.087 120.400 0.115 0.000 2.352 257 D HA 0.091 4.740 4.640 0.015 0.000 0.238 257 D C -1.976 174.357 176.300 0.054 0.000 1.286 257 D CA -0.974 53.114 54.000 0.146 0.000 0.923 257 D CB -0.108 40.877 40.800 0.308 0.000 1.146 257 D HN 0.130 nan 8.370 nan 0.000 0.471 258 P HA -0.082 nan 4.420 nan 0.000 0.223 258 P C 0.645 177.877 177.300 -0.114 0.000 1.151 258 P CA 1.064 64.099 63.100 -0.108 0.000 0.787 258 P CB -0.111 31.456 31.700 -0.221 0.000 0.788 259 Y N -0.675 119.676 120.300 0.085 0.000 2.184 259 Y HA -0.086 4.474 4.550 0.016 0.000 0.290 259 Y C 2.370 178.349 175.900 0.131 0.000 1.129 259 Y CA 1.030 59.195 58.100 0.109 0.000 1.144 259 Y CB -1.186 37.326 38.460 0.087 0.000 0.995 259 Y HN -0.190 nan 8.280 nan 0.000 0.513 260 L N -1.401 119.976 121.223 0.256 0.000 2.083 260 L HA -0.244 4.105 4.340 0.015 0.000 0.209 260 L C 2.577 179.522 176.870 0.125 0.000 1.083 260 L CA 1.650 56.588 54.840 0.163 0.000 0.752 260 L CB -0.800 41.330 42.059 0.119 0.000 0.899 260 L HN 0.195 nan 8.230 nan 0.000 0.433 261 S N -0.398 115.371 115.700 0.116 0.000 2.368 261 S HA -0.171 4.308 4.470 0.015 0.000 0.224 261 S C 1.877 176.556 174.600 0.131 0.000 1.029 261 S CA 1.012 59.272 58.200 0.100 0.000 0.988 261 S CB -0.221 63.026 63.200 0.079 0.000 0.838 261 S HN 0.366 nan 8.310 nan 0.000 0.462 262 F N 2.225 122.186 119.950 0.019 0.000 2.186 262 F HA 0.087 4.623 4.527 0.015 0.000 0.299 262 F C 2.229 178.051 175.800 0.037 0.000 1.090 262 F CA 1.037 59.050 58.000 0.022 0.000 1.307 262 F CB -0.756 38.234 39.000 -0.016 0.000 1.019 262 F HN 0.238 nan 8.300 nan 0.000 0.489 263 A N 0.346 123.243 122.820 0.129 0.000 1.877 263 A HA -0.087 4.243 4.320 0.015 0.000 0.216 263 A C 2.422 179.977 177.584 -0.047 0.000 1.186 263 A CA 1.830 53.894 52.037 0.045 0.000 0.620 263 A CB -1.560 17.517 19.000 0.129 0.000 0.822 263 A HN 0.458 nan 8.150 nan 0.000 0.443 264 A N -0.157 122.654 122.820 -0.015 0.000 1.902 264 A HA 0.145 4.474 4.320 0.015 0.000 0.217 264 A C 2.494 180.029 177.584 -0.081 0.000 1.181 264 A CA 2.107 54.125 52.037 -0.033 0.000 0.623 264 A CB -1.009 17.987 19.000 -0.005 0.000 0.818 264 A HN 1.103 nan 8.150 nan 0.000 0.443 265 A N -0.940 121.805 122.820 -0.124 0.000 1.933 265 A HA -0.132 4.197 4.320 0.015 0.000 0.218 265 A C 2.127 179.556 177.584 -0.258 0.000 1.175 265 A CA 1.944 53.880 52.037 -0.169 0.000 0.628 265 A CB -0.471 18.413 19.000 -0.193 0.000 0.814 265 A HN 0.429 nan 8.150 nan 0.000 0.444 266 M N 0.063 119.446 119.600 -0.362 0.000 2.159 266 M HA -0.132 4.358 4.480 0.015 0.000 0.263 266 M C 1.664 177.851 176.300 -0.188 0.000 1.063 266 M CA 1.146 56.254 55.300 -0.320 0.000 1.110 266 M CB -1.848 30.576 32.600 -0.294 0.000 1.374 266 M HN 0.549 nan 8.290 nan 0.000 0.411 267 N N -0.201 118.419 118.700 -0.132 0.000 2.289 267 N HA -0.105 4.644 4.740 0.015 0.000 0.184 267 N C 1.762 177.224 175.510 -0.081 0.000 1.016 267 N CA 0.987 53.981 53.050 -0.093 0.000 0.872 267 N CB -0.109 38.340 38.487 -0.063 0.000 0.973 267 N HN 0.444 nan 8.380 nan 0.000 0.433 268 G N 0.983 109.740 108.800 -0.071 0.000 2.426 268 G HA2 -0.128 3.841 3.960 0.015 0.000 0.214 268 G HA3 -0.128 3.841 3.960 0.015 0.000 0.214 268 G C 1.428 176.354 174.900 0.043 0.000 1.156 268 G CA -0.036 45.063 45.100 -0.002 0.000 0.802 268 G HN 0.109 nan 8.290 nan 0.000 0.534 269 L N 1.563 122.713 121.223 -0.122 0.000 2.127 269 L HA 0.100 4.449 4.340 0.015 0.000 0.211 269 L C 2.870 179.566 176.870 -0.291 0.000 1.089 269 L CA 1.873 56.469 54.840 -0.408 0.000 0.757 269 L CB -0.374 41.378 42.059 -0.511 0.000 0.899 269 L HN 0.218 nan 8.230 nan 0.000 0.434 270 A N -0.720 121.992 122.820 -0.179 0.000 2.216 270 A HA 0.211 4.540 4.320 0.015 0.000 0.214 270 A C 1.393 178.912 177.584 -0.110 0.000 1.160 270 A CA 0.601 52.545 52.037 -0.154 0.000 0.725 270 A CB -1.415 17.482 19.000 -0.173 0.000 0.784 270 A HN 0.443 nan 8.150 nan 0.000 0.472 271 G N -0.388 108.381 108.800 -0.051 0.000 2.432 271 G HA2 0.405 4.374 3.960 0.015 0.000 0.257 271 G HA3 0.405 4.374 3.960 0.015 0.000 0.257 271 G C -1.318 173.588 174.900 0.009 0.000 1.238 271 G CA -0.966 44.124 45.100 -0.016 0.000 0.838 271 G HN 0.071 nan 8.290 nan 0.000 0.547 272 P HA -0.119 nan 4.420 nan 0.000 0.217 272 P C 1.565 178.888 177.300 0.038 0.000 1.148 272 P CA 0.923 64.035 63.100 0.019 0.000 0.828 272 P CB 0.202 31.908 31.700 0.010 0.000 0.783 273 L N -3.405 117.842 121.223 0.039 0.000 2.612 273 L HA 0.075 4.425 4.340 0.015 0.000 0.230 273 L C 1.594 178.523 176.870 0.098 0.000 1.140 273 L CA 0.200 55.063 54.840 0.039 0.000 0.896 273 L CB -0.531 41.529 42.059 0.002 0.000 1.065 273 L HN 0.160 nan 8.230 nan 0.000 0.447 274 H N -0.711 118.345 119.070 -0.025 0.000 4.162 274 H HA 0.330 4.895 4.556 0.015 0.000 0.374 274 H C 1.476 176.795 175.328 -0.016 0.000 1.389 274 H CA 0.261 56.286 56.048 -0.037 0.000 1.108 274 H CB -0.033 29.681 29.762 -0.079 0.000 0.909 274 H HN -0.173 nan 8.280 nan 0.000 0.731 275 G N 0.663 109.198 108.800 -0.443 0.000 2.450 275 G HA2 -0.223 3.746 3.960 0.015 0.000 0.220 275 G HA3 -0.223 3.746 3.960 0.015 0.000 0.220 275 G C 1.483 176.371 174.900 -0.019 0.000 1.130 275 G CA 1.023 45.888 45.100 -0.393 0.000 0.760 275 G HN 0.360 nan 8.290 nan 0.000 0.557 276 L N 1.143 122.352 121.223 -0.024 0.000 2.261 276 L HA 0.071 4.420 4.340 0.015 0.000 0.216 276 L C 3.048 179.993 176.870 0.125 0.000 1.114 276 L CA 1.465 56.340 54.840 0.057 0.000 0.777 276 L CB -0.318 41.748 42.059 0.011 0.000 0.910 276 L HN 0.257 nan 8.230 nan 0.000 0.440 277 A N -0.828 122.071 122.820 0.132 0.000 2.032 277 A HA -0.311 4.018 4.320 0.015 0.000 0.221 277 A C 2.133 179.848 177.584 0.219 0.000 1.165 277 A CA 2.037 54.166 52.037 0.155 0.000 0.645 277 A CB -0.947 18.141 19.000 0.145 0.000 0.807 277 A HN 0.673 nan 8.150 nan 0.000 0.453 278 N N -0.785 118.081 118.700 0.276 0.000 2.036 278 N HA -0.317 4.432 4.740 0.015 0.000 0.199 278 N C 2.145 177.891 175.510 0.393 0.000 1.036 278 N CA 1.990 55.254 53.050 0.355 0.000 0.870 278 N CB -0.168 38.560 38.487 0.402 0.000 1.055 278 N HN 0.794 nan 8.380 nan 0.000 0.436 279 Q N 0.617 120.612 119.800 0.325 0.000 2.049 279 Q HA -0.166 4.183 4.340 0.015 0.000 0.198 279 Q C 1.520 177.640 176.000 0.200 0.000 0.971 279 Q CA 1.024 56.963 55.803 0.228 0.000 0.833 279 Q CB -0.033 28.797 28.738 0.153 0.000 0.896 279 Q HN 0.350 nan 8.270 nan 0.000 0.434 280 E N 0.625 120.935 120.200 0.183 0.000 2.065 280 E HA -0.208 4.152 4.350 0.015 0.000 0.201 280 E C 2.303 179.038 176.600 0.224 0.000 1.016 280 E CA 1.534 58.036 56.400 0.169 0.000 0.818 280 E CB -0.714 29.055 29.700 0.115 0.000 0.749 280 E HN 0.271 nan 8.360 nan 0.000 0.453 281 V N 1.653 121.708 119.914 0.235 0.000 2.250 281 V HA -0.294 3.836 4.120 0.015 0.000 0.250 281 V C 2.644 178.956 176.094 0.362 0.000 1.060 281 V CA 2.020 64.498 62.300 0.297 0.000 1.030 281 V CB -0.643 31.354 31.823 0.289 0.000 0.643 281 V HN 0.138 nan 8.190 nan 0.000 0.445 282 L N -1.141 120.272 121.223 0.317 0.000 2.013 282 L HA -0.216 4.134 4.340 0.015 0.000 0.212 282 L C 2.233 179.238 176.870 0.226 0.000 1.073 282 L CA 1.776 56.786 54.840 0.283 0.000 0.753 282 L CB -0.479 41.773 42.059 0.323 0.000 0.890 282 L HN 0.226 nan 8.230 nan 0.000 0.432 283 L N -2.037 119.315 121.223 0.215 0.000 2.046 283 L HA -0.248 4.101 4.340 0.015 0.000 0.208 283 L C 2.162 179.177 176.870 0.242 0.000 1.077 283 L CA 1.741 56.694 54.840 0.187 0.000 0.747 283 L CB -1.773 40.392 42.059 0.176 0.000 0.896 283 L HN 0.490 nan 8.230 nan 0.000 0.432 284 W N 0.034 121.396 121.300 0.103 0.000 2.381 284 W HA -0.134 4.535 4.660 0.014 0.000 0.301 284 W C 2.415 178.979 176.519 0.075 0.000 1.205 284 W CA 1.104 58.517 57.345 0.115 0.000 1.285 284 W CB -0.142 29.395 29.460 0.129 0.000 1.133 284 W HN 0.014 nan 8.180 nan 0.000 0.521 285 L N 0.092 121.454 121.223 0.232 0.000 2.083 285 L HA -0.254 4.095 4.340 0.015 0.000 0.209 285 L C 2.541 179.367 176.870 -0.072 0.000 1.083 285 L CA 1.618 56.467 54.840 0.014 0.000 0.752 285 L CB -0.871 41.278 42.059 0.149 0.000 0.899 285 L HN -0.102 nan 8.230 nan 0.000 0.433 286 S N -0.472 115.237 115.700 0.016 0.000 2.345 286 S HA -0.261 4.218 4.470 0.015 0.000 0.220 286 S C 1.857 176.427 174.600 -0.049 0.000 1.031 286 S CA 1.513 59.712 58.200 -0.002 0.000 0.996 286 S CB -0.413 62.810 63.200 0.038 0.000 0.882 286 S HN 0.524 nan 8.310 nan 0.000 0.445 287 Q N 0.916 120.694 119.800 -0.038 0.000 2.234 287 Q HA -0.153 4.196 4.340 0.015 0.000 0.206 287 Q C 2.101 178.037 176.000 -0.107 0.000 0.980 287 Q CA 1.024 56.808 55.803 -0.033 0.000 0.869 287 Q CB -0.347 28.413 28.738 0.036 0.000 0.912 287 Q HN 0.412 nan 8.270 nan 0.000 0.436 288 L N 1.270 122.301 121.223 -0.320 0.000 1.976 288 L HA -0.191 4.158 4.340 0.015 0.000 0.209 288 L C 2.332 179.003 176.870 -0.331 0.000 1.071 288 L CA 2.106 56.574 54.840 -0.620 0.000 0.746 288 L CB -1.266 40.266 42.059 -0.879 0.000 0.890 288 L HN 0.376 nan 8.230 nan 0.000 0.432 289 Q N -0.482 119.180 119.800 -0.230 0.000 2.152 289 Q HA -0.230 4.119 4.340 0.015 0.000 0.206 289 Q C 2.028 177.980 176.000 -0.080 0.000 0.985 289 Q CA 1.701 57.425 55.803 -0.131 0.000 0.863 289 Q CB -0.016 28.675 28.738 -0.079 0.000 0.904 289 Q HN 0.552 nan 8.270 nan 0.000 0.422 290 K N 0.508 120.871 120.400 -0.060 0.000 2.026 290 K HA -0.154 4.175 4.320 0.015 0.000 0.208 290 K C 1.475 178.066 176.600 -0.016 0.000 1.048 290 K CA 1.357 57.629 56.287 -0.026 0.000 0.929 290 K CB -0.146 32.349 32.500 -0.008 0.000 0.713 290 K HN 0.173 nan 8.250 nan 0.000 0.439 291 D N 0.683 121.077 120.400 -0.011 0.000 2.084 291 D HA -0.055 4.594 4.640 0.015 0.000 0.199 291 D C 1.783 178.086 176.300 0.006 0.000 0.981 291 D CA 0.772 54.786 54.000 0.022 0.000 0.841 291 D CB 0.048 40.909 40.800 0.102 0.000 0.997 291 D HN -0.068 nan 8.370 nan 0.000 0.454 292 L N -0.377 120.829 121.223 -0.029 0.000 2.395 292 L HA 0.276 4.625 4.340 0.015 0.000 0.218 292 L C 1.425 178.270 176.870 -0.042 0.000 1.130 292 L CA 0.836 55.655 54.840 -0.034 0.000 0.826 292 L CB -1.755 40.261 42.059 -0.071 0.000 0.941 292 L HN 0.194 nan 8.230 nan 0.000 0.451 293 G N -1.116 107.653 108.800 -0.053 0.000 2.710 293 G HA2 -0.046 3.923 3.960 0.015 0.000 0.668 293 G HA3 -0.046 3.923 3.960 0.015 0.000 0.668 293 G C 0.805 175.676 174.900 -0.050 0.000 1.320 293 G CA 0.078 45.154 45.100 -0.040 0.000 0.860 293 G HN 0.287 nan 8.290 nan 0.000 0.538 294 A N -0.259 122.542 122.820 -0.032 0.000 1.873 294 A HA 0.221 4.550 4.320 0.015 0.000 0.218 294 A C 1.402 178.967 177.584 -0.032 0.000 1.193 294 A CA 2.905 54.925 52.037 -0.027 0.000 0.629 294 A CB -0.402 18.592 19.000 -0.011 0.000 0.826 294 A HN 2.041 nan 8.150 nan 0.000 0.447 295 D N -1.168 119.217 120.400 -0.026 0.000 2.454 295 D HA 0.572 5.221 4.640 0.015 0.000 0.247 295 D C -0.373 175.911 176.300 -0.027 0.000 1.129 295 D CA 0.141 54.125 54.000 -0.026 0.000 0.877 295 D CB 0.869 41.661 40.800 -0.014 0.000 1.082 295 D HN 0.398 nan 8.370 nan 0.000 0.537 296 A N 2.615 125.412 122.820 -0.039 0.000 2.252 296 A HA 0.699 5.028 4.320 0.015 0.000 0.305 296 A C 0.303 177.876 177.584 -0.018 0.000 1.097 296 A CA -0.516 51.501 52.037 -0.033 0.000 0.849 296 A CB 0.789 19.755 19.000 -0.056 0.000 1.142 296 A HN 0.724 nan 8.150 nan 0.000 0.499 297 S N -0.280 115.417 115.700 -0.005 0.000 2.578 297 S HA 0.320 4.800 4.470 0.015 0.000 0.283 297 S C -0.044 174.565 174.600 0.014 0.000 1.195 297 S CA -0.413 57.791 58.200 0.007 0.000 1.050 297 S CB 1.104 64.312 63.200 0.013 0.000 1.012 297 S HN 0.536 nan 8.310 nan 0.000 0.511 298 D N 1.404 121.816 120.400 0.020 0.000 2.158 298 D HA -0.123 4.526 4.640 0.015 0.000 0.197 298 D C 1.631 177.962 176.300 0.051 0.000 0.995 298 D CA 1.238 55.257 54.000 0.031 0.000 0.846 298 D CB -0.120 40.700 40.800 0.034 0.000 0.941 298 D HN 0.634 nan 8.370 nan 0.000 0.456 299 E N 0.744 120.974 120.200 0.050 0.000 2.077 299 E HA -0.110 4.249 4.350 0.015 0.000 0.193 299 E C 1.938 178.585 176.600 0.079 0.000 0.989 299 E CA 0.827 57.266 56.400 0.064 0.000 0.800 299 E CB -0.052 29.675 29.700 0.046 0.000 0.746 299 E HN 0.296 nan 8.360 nan 0.000 0.452 300 K N -0.207 120.229 120.400 0.060 0.000 2.155 300 K HA -0.073 4.256 4.320 0.015 0.000 0.203 300 K C 2.038 178.693 176.600 0.091 0.000 1.052 300 K CA 0.181 56.510 56.287 0.070 0.000 0.948 300 K CB -0.021 32.505 32.500 0.044 0.000 0.728 300 K HN 0.001 nan 8.250 nan 0.000 0.448 301 L N 1.579 122.836 121.223 0.057 0.000 2.017 301 L HA -0.149 4.201 4.340 0.015 0.000 0.208 301 L C 2.164 179.101 176.870 0.110 0.000 1.073 301 L CA 1.586 56.451 54.840 0.041 0.000 0.745 301 L CB -0.526 41.533 42.059 -0.000 0.000 0.894 301 L HN 0.083 nan 8.230 nan 0.000 0.432 302 R N -0.073 120.503 120.500 0.127 0.000 2.097 302 R HA -0.236 4.113 4.340 0.015 0.000 0.236 302 R C 1.807 178.291 176.300 0.307 0.000 1.135 302 R CA 2.173 58.394 56.100 0.201 0.000 0.934 302 R CB -0.768 29.729 30.300 0.328 0.000 0.846 302 R HN 0.562 nan 8.270 nan 0.000 0.431 303 D N -0.662 119.915 120.400 0.294 0.000 2.182 303 D HA -0.230 4.420 4.640 0.015 0.000 0.201 303 D C 1.678 178.112 176.300 0.223 0.000 0.986 303 D CA 1.026 55.191 54.000 0.276 0.000 0.847 303 D CB -0.515 40.386 40.800 0.167 0.000 0.942 303 D HN 0.299 nan 8.370 nan 0.000 0.467 304 Y N 0.944 121.285 120.300 0.068 0.000 2.274 304 Y HA -0.130 4.429 4.550 0.015 0.000 0.290 304 Y C 1.781 177.724 175.900 0.071 0.000 1.145 304 Y CA 1.172 59.289 58.100 0.028 0.000 1.203 304 Y CB -0.103 38.322 38.460 -0.059 0.000 0.984 304 Y HN -0.017 nan 8.280 nan 0.000 0.533 305 I N -2.153 118.573 120.570 0.259 0.000 2.339 305 I HA -0.235 3.944 4.170 0.015 0.000 0.245 305 I C 1.914 178.015 176.117 -0.026 0.000 1.096 305 I CA 0.992 62.362 61.300 0.117 0.000 1.408 305 I CB -0.752 37.190 38.000 -0.097 0.000 1.092 305 I HN 0.144 nan 8.210 nan 0.000 0.423 306 W N 1.873 123.206 121.300 0.055 0.000 2.313 306 W HA -0.261 4.406 4.660 0.012 0.000 0.293 306 W C 2.562 179.080 176.519 -0.002 0.000 1.216 306 W CA 1.635 58.988 57.345 0.014 0.000 1.223 306 W CB -0.534 28.928 29.460 0.004 0.000 1.138 306 W HN 0.286 nan 8.180 nan 0.000 0.535 307 N N -0.586 118.210 118.700 0.159 0.000 2.124 307 N HA -0.152 4.597 4.740 0.015 0.000 0.188 307 N C 1.548 177.068 175.510 0.017 0.000 1.045 307 N CA 2.181 55.261 53.050 0.050 0.000 0.846 307 N CB -0.794 37.652 38.487 -0.068 0.000 1.020 307 N HN -0.057 nan 8.380 nan 0.000 0.432 308 T N 2.059 116.610 114.554 -0.005 0.000 2.755 308 T HA -0.153 4.206 4.350 0.015 0.000 0.266 308 T C 1.867 176.585 174.700 0.030 0.000 1.041 308 T CA 1.224 63.354 62.100 0.051 0.000 1.147 308 T CB -0.161 68.852 68.868 0.241 0.000 0.847 308 T HN 0.208 nan 8.240 nan 0.000 0.478 309 L N 0.553 121.787 121.223 0.019 0.000 1.960 309 L HA 0.005 4.354 4.340 0.015 0.000 0.209 309 L C 0.874 177.769 176.870 0.041 0.000 1.090 309 L CA 1.007 55.853 54.840 0.010 0.000 0.759 309 L CB -0.727 41.331 42.059 -0.000 0.000 0.892 309 L HN 0.349 nan 8.230 nan 0.000 0.436 310 N N 0.647 119.397 118.700 0.083 0.000 2.605 310 N HA 0.041 4.790 4.740 0.015 0.000 0.282 310 N C 0.016 175.550 175.510 0.040 0.000 1.206 310 N CA 0.551 53.642 53.050 0.067 0.000 1.074 310 N CB 0.140 38.677 38.487 0.082 0.000 1.434 310 N HN 0.324 nan 8.380 nan 0.000 0.506 311 S N -0.852 114.864 115.700 0.026 0.000 4.412 311 S HA 0.130 4.609 4.470 0.015 0.000 0.067 311 S C 1.024 175.632 174.600 0.013 0.000 0.853 311 S CA -0.320 57.890 58.200 0.016 0.000 1.030 311 S CB -1.114 62.092 63.200 0.010 0.000 0.620 311 S HN 0.879 nan 8.310 nan 0.000 0.774 312 G N 2.278 111.085 108.800 0.012 0.000 2.258 312 G HA2 -0.311 3.658 3.960 0.015 0.000 0.274 312 G HA3 -0.311 3.658 3.960 0.015 0.000 0.274 312 G C -0.106 174.793 174.900 -0.002 0.000 1.021 312 G CA 0.598 45.701 45.100 0.005 0.000 0.798 312 G HN 1.014 nan 8.290 nan 0.000 0.507 313 R N -1.167 119.330 120.500 -0.004 0.000 2.711 313 R HA 0.782 5.132 4.340 0.015 0.000 0.284 313 R C -0.202 176.066 176.300 -0.055 0.000 0.968 313 R CA -0.891 55.198 56.100 -0.017 0.000 0.924 313 R CB 2.397 32.702 30.300 0.007 0.000 1.162 313 R HN 0.396 nan 8.270 nan 0.000 0.465 314 V N 2.034 121.899 119.914 -0.083 0.000 2.686 314 V HA 0.240 4.369 4.120 0.015 0.000 0.295 314 V C -0.156 175.794 176.094 -0.241 0.000 1.057 314 V CA -0.574 61.651 62.300 -0.124 0.000 1.012 314 V CB 1.671 33.440 31.823 -0.090 0.000 1.006 314 V HN 0.561 nan 8.190 nan 0.000 0.477 315 V N 8.917 128.661 119.914 -0.282 0.000 2.405 315 V HA 0.293 4.422 4.120 0.015 0.000 0.264 315 V C -1.991 173.889 176.094 -0.356 0.000 1.048 315 V CA -1.394 60.603 62.300 -0.504 0.000 0.966 315 V CB 0.695 32.237 31.823 -0.468 0.000 1.015 315 V HN 0.902 nan 8.190 nan 0.000 0.477 316 P HA 0.207 nan 4.420 nan 0.000 0.268 316 P C 0.960 178.285 177.300 0.041 0.000 1.204 316 P CA 0.973 63.957 63.100 -0.194 0.000 0.768 316 P CB 0.799 32.377 31.700 -0.202 0.000 0.842 317 G N 0.884 109.750 108.800 0.109 0.000 2.176 317 G HA2 -0.242 3.727 3.960 0.015 0.000 0.253 317 G HA3 -0.242 3.727 3.960 0.015 0.000 0.253 317 G C -0.448 174.458 174.900 0.009 0.000 0.979 317 G CA -0.187 44.994 45.100 0.136 0.000 0.641 317 G HN 0.479 nan 8.290 nan 0.000 0.530 318 Y N 0.175 120.471 120.300 -0.007 0.000 2.468 318 Y HA 0.592 5.149 4.550 0.012 0.000 0.342 318 Y C 0.857 176.752 175.900 -0.008 0.000 1.021 318 Y CA 0.203 58.292 58.100 -0.018 0.000 1.079 318 Y CB 2.193 40.596 38.460 -0.095 0.000 1.226 318 Y HN 1.294 nan 8.280 nan 0.000 0.460 319 G N 1.982 110.846 108.800 0.106 0.000 2.699 319 G HA2 0.097 4.066 3.960 0.015 0.000 0.686 319 G HA3 0.097 4.066 3.960 0.015 0.000 0.686 319 G C -1.712 173.283 174.900 0.157 0.000 1.301 319 G CA -0.715 44.444 45.100 0.098 0.000 0.816 319 G HN 0.974 nan 8.290 nan 0.000 0.595 320 H N -0.261 118.836 119.070 0.045 0.000 3.121 320 H HA 0.546 5.112 4.556 0.016 0.000 0.337 320 H C 0.919 176.273 175.328 0.043 0.000 1.198 320 H CA 0.357 56.439 56.048 0.056 0.000 1.274 320 H CB 1.564 31.373 29.762 0.078 0.000 1.954 320 H HN 1.249 nan 8.280 nan 0.000 0.531 321 A N 3.035 125.725 122.820 -0.216 0.000 1.930 321 A HA -0.012 4.317 4.320 0.015 0.000 0.217 321 A C 1.387 179.046 177.584 0.125 0.000 1.175 321 A CA 2.192 54.199 52.037 -0.050 0.000 0.627 321 A CB -0.118 18.794 19.000 -0.146 0.000 0.815 321 A HN 0.290 nan 8.150 nan 0.000 0.443 322 V N -0.921 119.229 119.914 0.392 0.000 2.840 322 V HA 0.190 4.319 4.120 0.015 0.000 0.234 322 V C 0.972 177.167 176.094 0.169 0.000 1.159 322 V CA -0.137 62.309 62.300 0.244 0.000 1.194 322 V CB -0.621 31.306 31.823 0.173 0.000 0.971 322 V HN 0.400 nan 8.190 nan 0.000 0.494 323 L N 1.361 122.636 121.223 0.087 0.000 2.543 323 L HA 0.049 4.398 4.340 0.015 0.000 0.285 323 L C 1.400 178.318 176.870 0.078 0.000 1.236 323 L CA 0.512 55.307 54.840 -0.075 0.000 0.871 323 L CB 0.182 42.070 42.059 -0.284 0.000 1.121 323 L HN 0.228 nan 8.230 nan 0.000 0.501 324 R N 0.985 121.524 120.500 0.065 0.000 2.531 324 R HA 0.301 4.650 4.340 0.015 0.000 0.316 324 R C -0.214 176.202 176.300 0.193 0.000 0.955 324 R CA -0.053 56.128 56.100 0.134 0.000 1.120 324 R CB 0.469 30.822 30.300 0.088 0.000 1.361 324 R HN 0.391 nan 8.270 nan 0.000 0.534 325 K N 0.002 120.437 120.400 0.059 0.000 2.409 325 K HA 0.240 4.569 4.320 0.015 0.000 0.252 325 K C -0.539 175.974 176.600 -0.145 0.000 1.036 325 K CA -0.629 55.554 56.287 -0.173 0.000 0.871 325 K CB 1.679 34.041 32.500 -0.230 0.000 1.374 325 K HN -0.103 nan 8.250 nan 0.000 0.459 326 T N 0.659 115.005 114.554 -0.346 0.000 2.831 326 T HA -0.034 4.326 4.350 0.015 0.000 0.291 326 T C 0.080 174.737 174.700 -0.071 0.000 0.981 326 T CA -0.044 61.987 62.100 -0.114 0.000 1.174 326 T CB -0.110 68.746 68.868 -0.021 0.000 0.929 326 T HN 0.301 nan 8.240 nan 0.000 0.532 327 D N 6.056 126.438 120.400 -0.030 0.000 2.472 327 D HA 0.096 4.745 4.640 0.015 0.000 0.248 327 D C -1.245 175.065 176.300 0.016 0.000 1.174 327 D CA -1.910 52.077 54.000 -0.022 0.000 0.883 327 D CB 1.541 42.336 40.800 -0.007 0.000 1.149 327 D HN 0.396 nan 8.370 nan 0.000 0.488 328 P HA -0.122 nan 4.420 nan 0.000 0.221 328 P C 1.115 178.401 177.300 -0.023 0.000 1.145 328 P CA 1.021 64.111 63.100 -0.018 0.000 0.795 328 P CB 0.266 31.941 31.700 -0.041 0.000 0.775 329 R N -1.754 118.719 120.500 -0.046 0.000 2.075 329 R HA -0.143 4.207 4.340 0.015 0.000 0.232 329 R C 2.442 178.692 176.300 -0.084 0.000 1.126 329 R CA 1.198 57.228 56.100 -0.117 0.000 0.963 329 R CB -1.152 29.016 30.300 -0.221 0.000 0.858 329 R HN 0.217 nan 8.270 nan 0.000 0.435 330 Y N 2.015 122.247 120.300 -0.113 0.000 2.070 330 Y HA -0.279 4.281 4.550 0.015 0.000 0.280 330 Y C 2.345 178.192 175.900 -0.088 0.000 1.148 330 Y CA 2.218 60.287 58.100 -0.051 0.000 1.125 330 Y CB -0.516 37.942 38.460 -0.005 0.000 0.975 330 Y HN -0.050 nan 8.280 nan 0.000 0.492 331 T N -0.521 114.112 114.554 0.131 0.000 2.665 331 T HA -0.335 4.024 4.350 0.015 0.000 0.268 331 T C 2.074 176.712 174.700 -0.102 0.000 1.035 331 T CA 1.548 63.657 62.100 0.015 0.000 1.151 331 T CB -1.297 67.596 68.868 0.042 0.000 0.862 331 T HN 0.677 nan 8.240 nan 0.000 0.438 332 C N 1.654 120.899 119.300 -0.092 0.000 2.413 332 C HA -0.139 4.330 4.460 0.015 0.000 0.277 332 C C 2.742 177.630 174.990 -0.171 0.000 1.265 332 C CA 1.122 60.082 59.018 -0.096 0.000 1.752 332 C CB -1.322 26.372 27.740 -0.077 0.000 1.998 332 C HN 0.586 nan 8.230 nan 0.000 0.489 333 Q N 0.143 119.744 119.800 -0.332 0.000 2.083 333 Q HA -0.186 4.164 4.340 0.015 0.000 0.198 333 Q C 2.308 177.912 176.000 -0.660 0.000 0.969 333 Q CA 1.721 57.213 55.803 -0.518 0.000 0.838 333 Q CB -0.381 27.950 28.738 -0.678 0.000 0.900 333 Q HN 0.787 nan 8.270 nan 0.000 0.436 334 R N 1.580 121.625 120.500 -0.759 0.000 2.096 334 R HA -0.161 4.188 4.340 0.015 0.000 0.235 334 R C 1.671 177.881 176.300 -0.149 0.000 1.127 334 R CA 1.809 57.692 56.100 -0.362 0.000 0.968 334 R CB -0.191 30.045 30.300 -0.107 0.000 0.861 334 R HN 0.223 nan 8.270 nan 0.000 0.440 335 E N -0.396 119.736 120.200 -0.114 0.000 2.085 335 E HA -0.208 4.151 4.350 0.015 0.000 0.194 335 E C 1.619 178.173 176.600 -0.077 0.000 0.994 335 E CA 1.476 57.836 56.400 -0.067 0.000 0.801 335 E CB -0.263 29.413 29.700 -0.038 0.000 0.743 335 E HN 0.365 nan 8.360 nan 0.000 0.453 336 F N 1.269 121.113 119.950 -0.176 0.000 2.095 336 F HA -0.240 4.295 4.527 0.014 0.000 0.298 336 F C 2.156 177.887 175.800 -0.115 0.000 1.104 336 F CA 1.588 59.540 58.000 -0.080 0.000 1.232 336 F CB -0.453 38.496 39.000 -0.084 0.000 0.987 336 F HN -0.032 nan 8.300 nan 0.000 0.475 337 A N 0.139 122.899 122.820 -0.100 0.000 1.902 337 A HA -0.158 4.171 4.320 0.015 0.000 0.217 337 A C 2.068 179.305 177.584 -0.578 0.000 1.181 337 A CA 1.708 53.440 52.037 -0.510 0.000 0.623 337 A CB -1.143 17.096 19.000 -1.269 0.000 0.818 337 A HN 0.387 nan 8.150 nan 0.000 0.443 338 L N 0.017 121.002 121.223 -0.396 0.000 2.079 338 L HA -0.187 4.162 4.340 0.015 0.000 0.210 338 L C 2.315 179.015 176.870 -0.283 0.000 1.081 338 L CA 2.450 57.170 54.840 -0.200 0.000 0.752 338 L CB -0.751 41.269 42.059 -0.064 0.000 0.896 338 L HN 0.516 nan 8.230 nan 0.000 0.433 339 K N -2.297 117.845 120.400 -0.430 0.000 2.305 339 K HA 0.023 4.352 4.320 0.015 0.000 0.199 339 K C 1.591 177.645 176.600 -0.910 0.000 1.047 339 K CA 0.959 56.849 56.287 -0.662 0.000 0.976 339 K CB -0.111 31.923 32.500 -0.776 0.000 0.765 339 K HN 0.401 nan 8.250 nan 0.000 0.474 340 H N -0.230 118.589 119.070 -0.419 0.000 2.927 340 H HA 0.262 4.828 4.556 0.016 0.000 0.255 340 H C 0.415 175.525 175.328 -0.363 0.000 0.974 340 H CA 0.350 56.188 56.048 -0.351 0.000 1.199 340 H CB 0.733 30.276 29.762 -0.364 0.000 1.447 340 H HN 0.103 nan 8.280 nan 0.000 0.467 341 L N -1.316 119.676 121.223 -0.385 0.000 2.613 341 L HA 0.433 4.782 4.340 0.015 0.000 0.275 341 L C -2.626 174.086 176.870 -0.264 0.000 1.453 341 L CA -1.494 53.044 54.840 -0.504 0.000 0.725 341 L CB 1.483 42.838 42.059 -1.172 0.000 1.013 341 L HN -0.266 nan 8.230 nan 0.000 0.520 342 P HA -0.001 nan 4.420 nan 0.000 0.221 342 P C 1.230 178.692 177.300 0.270 0.000 1.150 342 P CA 0.934 64.127 63.100 0.154 0.000 0.800 342 P CB 0.393 32.144 31.700 0.084 0.000 0.787 343 S N -0.810 114.977 115.700 0.144 0.000 2.631 343 S HA 0.005 4.484 4.470 0.015 0.000 0.217 343 S C 0.490 175.190 174.600 0.167 0.000 0.958 343 S CA -0.182 58.101 58.200 0.139 0.000 0.920 343 S CB -1.074 62.181 63.200 0.091 0.000 0.776 343 S HN 0.224 nan 8.310 nan 0.000 0.517 344 D N 2.061 122.598 120.400 0.228 0.000 2.371 344 D HA 0.104 4.753 4.640 0.015 0.000 0.256 344 D C -1.339 175.090 176.300 0.215 0.000 1.193 344 D CA -1.806 52.344 54.000 0.250 0.000 0.881 344 D CB 1.092 42.065 40.800 0.288 0.000 1.143 344 D HN -0.005 nan 8.370 nan 0.000 0.473 345 P HA -0.228 nan 4.420 nan 0.000 0.214 345 P C 1.463 178.803 177.300 0.067 0.000 1.163 345 P CA 1.161 64.308 63.100 0.077 0.000 0.889 345 P CB 0.053 31.789 31.700 0.060 0.000 0.790 346 M N -1.888 117.780 119.600 0.113 0.000 2.086 346 M HA -0.156 4.333 4.480 0.015 0.000 0.261 346 M C 2.076 178.451 176.300 0.125 0.000 1.067 346 M CA 1.786 57.152 55.300 0.111 0.000 1.116 346 M CB -0.875 31.815 32.600 0.151 0.000 1.348 346 M HN -0.212 nan 8.290 nan 0.000 0.407 347 F N 1.139 121.125 119.950 0.060 0.000 2.065 347 F HA -0.279 4.256 4.527 0.014 0.000 0.298 347 F C 1.890 177.708 175.800 0.032 0.000 1.112 347 F CA 1.996 60.021 58.000 0.042 0.000 1.212 347 F CB -0.645 38.385 39.000 0.050 0.000 0.975 347 F HN 0.083 nan 8.300 nan 0.000 0.476 348 K N -0.034 120.146 120.400 -0.366 0.000 2.211 348 K HA -0.183 4.146 4.320 0.015 0.000 0.204 348 K C 2.005 178.447 176.600 -0.263 0.000 1.047 348 K CA 1.594 57.629 56.287 -0.420 0.000 0.935 348 K CB -0.610 31.789 32.500 -0.169 0.000 0.728 348 K HN 0.382 nan 8.250 nan 0.000 0.452 349 L N 0.630 121.765 121.223 -0.148 0.000 2.072 349 L HA -0.091 4.258 4.340 0.015 0.000 0.205 349 L C 2.035 178.874 176.870 -0.052 0.000 1.079 349 L CA 1.220 56.009 54.840 -0.084 0.000 0.752 349 L CB -0.214 41.811 42.059 -0.056 0.000 0.906 349 L HN -0.156 nan 8.230 nan 0.000 0.436 350 V N 0.327 120.202 119.914 -0.064 0.000 2.407 350 V HA -0.296 3.834 4.120 0.015 0.000 0.248 350 V C 2.817 178.940 176.094 0.048 0.000 1.055 350 V CA 1.664 63.970 62.300 0.010 0.000 1.049 350 V CB -1.039 30.748 31.823 -0.060 0.000 0.662 350 V HN 0.637 nan 8.190 nan 0.000 0.455 351 A N -0.926 121.806 122.820 -0.147 0.000 1.902 351 A HA -0.302 4.028 4.320 0.015 0.000 0.217 351 A C 2.238 179.872 177.584 0.083 0.000 1.181 351 A CA 2.063 54.048 52.037 -0.086 0.000 0.623 351 A CB -0.512 18.226 19.000 -0.437 0.000 0.818 351 A HN 0.623 nan 8.150 nan 0.000 0.443 352 Q N -1.070 118.736 119.800 0.010 0.000 2.119 352 Q HA -0.124 4.225 4.340 0.015 0.000 0.201 352 Q C 1.821 177.874 176.000 0.089 0.000 0.972 352 Q CA 1.125 56.953 55.803 0.042 0.000 0.847 352 Q CB -0.160 28.570 28.738 -0.013 0.000 0.903 352 Q HN 0.422 nan 8.270 nan 0.000 0.433 353 L N 0.274 121.567 121.223 0.116 0.000 2.046 353 L HA -0.182 4.167 4.340 0.015 0.000 0.208 353 L C 2.176 179.160 176.870 0.190 0.000 1.077 353 L CA 1.741 56.659 54.840 0.129 0.000 0.747 353 L CB -1.402 40.778 42.059 0.201 0.000 0.896 353 L HN 0.381 nan 8.230 nan 0.000 0.432 354 Y N 1.510 121.942 120.300 0.220 0.000 2.151 354 Y HA -0.353 4.205 4.550 0.014 0.000 0.284 354 Y C 2.415 178.437 175.900 0.203 0.000 1.166 354 Y CA 2.468 60.743 58.100 0.292 0.000 1.163 354 Y CB -0.256 38.402 38.460 0.330 0.000 0.974 354 Y HN 0.397 nan 8.280 nan 0.000 0.511 355 K N -0.956 119.511 120.400 0.111 0.000 2.288 355 K HA 0.006 4.335 4.320 0.015 0.000 0.201 355 K C 1.710 178.290 176.600 -0.034 0.000 1.048 355 K CA 1.909 58.202 56.287 0.009 0.000 0.956 355 K CB -0.224 32.323 32.500 0.080 0.000 0.746 355 K HN 0.386 nan 8.250 nan 0.000 0.461 356 I N 0.707 121.253 120.570 -0.039 0.000 2.729 356 I HA -0.109 4.070 4.170 0.015 0.000 0.256 356 I C 1.982 177.990 176.117 -0.182 0.000 1.115 356 I CA 0.200 61.456 61.300 -0.074 0.000 1.446 356 I CB -0.013 37.965 38.000 -0.037 0.000 1.176 356 I HN -0.103 nan 8.210 nan 0.000 0.446 357 V N 2.116 121.870 119.914 -0.267 0.000 2.282 357 V HA -0.177 3.952 4.120 0.015 0.000 0.249 357 V C -0.406 175.425 176.094 -0.437 0.000 1.057 357 V CA 2.129 64.154 62.300 -0.458 0.000 1.032 357 V CB -2.313 28.984 31.823 -0.877 0.000 0.645 357 V HN 0.299 nan 8.190 nan 0.000 0.447 358 P HA -0.108 nan 4.420 nan 0.000 0.216 358 P C 1.356 178.392 177.300 -0.441 0.000 1.150 358 P CA 1.433 64.196 63.100 -0.562 0.000 0.837 358 P CB -0.188 30.996 31.700 -0.859 0.000 0.786 359 N N -0.829 117.704 118.700 -0.278 0.000 2.270 359 N HA -0.058 4.691 4.740 0.015 0.000 0.181 359 N C 1.735 177.178 175.510 -0.111 0.000 1.016 359 N CA 0.767 53.731 53.050 -0.143 0.000 0.870 359 N CB -0.615 37.849 38.487 -0.038 0.000 0.979 359 N HN 0.023 nan 8.380 nan 0.000 0.431 360 V N 1.218 120.980 119.914 -0.253 0.000 2.358 360 V HA -0.128 4.001 4.120 0.015 0.000 0.246 360 V C 2.003 177.817 176.094 -0.466 0.000 1.047 360 V CA 0.978 62.969 62.300 -0.515 0.000 1.035 360 V CB -0.257 30.992 31.823 -0.957 0.000 0.658 360 V HN 0.153 nan 8.190 nan 0.000 0.452 361 L N -0.872 120.117 121.223 -0.390 0.000 2.622 361 L HA 0.072 4.421 4.340 0.015 0.000 0.233 361 L C 1.651 178.400 176.870 -0.201 0.000 1.156 361 L CA 1.443 56.105 54.840 -0.295 0.000 0.866 361 L CB -0.453 41.420 42.059 -0.310 0.000 0.980 361 L HN 0.240 nan 8.230 nan 0.000 0.448 362 L N -1.571 119.554 121.223 -0.162 0.000 2.445 362 L HA 0.030 4.379 4.340 0.015 0.000 0.207 362 L C 2.267 179.141 176.870 0.007 0.000 1.053 362 L CA 0.405 55.190 54.840 -0.092 0.000 0.841 362 L CB -0.072 41.923 42.059 -0.106 0.000 1.074 362 L HN 0.301 nan 8.230 nan 0.000 0.479 363 E N 0.425 120.682 120.200 0.094 0.000 2.285 363 E HA -0.273 4.086 4.350 0.015 0.000 0.194 363 E C 1.906 178.640 176.600 0.223 0.000 0.997 363 E CA 0.928 57.440 56.400 0.186 0.000 0.845 363 E CB 0.011 29.852 29.700 0.235 0.000 0.782 363 E HN 0.519 nan 8.360 nan 0.000 0.491 364 Q N 1.260 121.185 119.800 0.209 0.000 2.084 364 Q HA -0.101 4.248 4.340 0.015 0.000 0.202 364 Q C 1.624 177.670 176.000 0.076 0.000 0.978 364 Q CA 2.654 58.558 55.803 0.168 0.000 0.844 364 Q CB -0.446 28.309 28.738 0.029 0.000 0.898 364 Q HN 0.379 nan 8.270 nan 0.000 0.426 365 G N -0.328 108.489 108.800 0.028 0.000 2.143 365 G HA2 -0.312 3.657 3.960 0.015 0.000 0.249 365 G HA3 -0.312 3.657 3.960 0.015 0.000 0.249 365 G C 0.635 175.534 174.900 -0.000 0.000 0.981 365 G CA 0.637 45.745 45.100 0.012 0.000 0.665 365 G HN 0.444 nan 8.290 nan 0.000 0.528 366 K N 0.153 120.546 120.400 -0.012 0.000 2.216 366 K HA 0.604 4.933 4.320 0.015 0.000 0.207 366 K C 1.759 178.347 176.600 -0.020 0.000 1.041 366 K CA 0.494 56.773 56.287 -0.013 0.000 0.966 366 K CB 0.069 32.561 32.500 -0.013 0.000 0.955 366 K HN 0.652 nan 8.250 nan 0.000 0.468 367 A N 1.785 124.583 122.820 -0.037 0.000 2.561 367 A HA -0.047 4.282 4.320 0.015 0.000 0.234 367 A C 0.614 178.184 177.584 -0.023 0.000 1.055 367 A CA 0.391 52.407 52.037 -0.034 0.000 0.756 367 A CB 0.320 19.284 19.000 -0.060 0.000 0.986 367 A HN 0.145 nan 8.150 nan 0.000 0.505 368 K N 0.676 121.077 120.400 0.002 0.000 2.098 368 K HA 0.007 4.336 4.320 0.015 0.000 0.203 368 K C 0.480 177.103 176.600 0.039 0.000 1.051 368 K CA 1.193 57.493 56.287 0.022 0.000 0.957 368 K CB 0.064 32.586 32.500 0.036 0.000 0.738 368 K HN 0.759 nan 8.250 nan 0.000 0.447 369 N N 0.488 119.218 118.700 0.050 0.000 2.469 369 N HA 0.148 4.897 4.740 0.015 0.000 0.253 369 N C -2.351 173.136 175.510 -0.039 0.000 0.970 369 N CA -2.211 50.893 53.050 0.089 0.000 0.940 369 N CB 1.482 40.072 38.487 0.172 0.000 1.128 369 N HN -0.145 nan 8.380 nan 0.000 0.503 370 P HA 0.101 nan 4.420 nan 0.000 0.240 370 P C -0.369 176.615 177.300 -0.526 0.000 1.190 370 P CA 0.364 63.164 63.100 -0.500 0.000 0.781 370 P CB 0.098 31.322 31.700 -0.794 0.000 0.931 371 W N 2.143 123.471 121.300 0.046 0.000 2.089 371 W HA 0.398 5.064 4.660 0.010 0.000 0.362 371 W C -1.998 174.369 176.519 -0.252 0.000 1.362 371 W CA -2.205 55.118 57.345 -0.037 0.000 1.460 371 W CB -0.992 28.428 29.460 -0.066 0.000 1.204 371 W HN -0.201 nan 8.180 nan 0.000 0.657 372 P HA 0.179 nan 4.420 nan 0.000 0.285 372 P C -1.087 176.027 177.300 -0.309 0.000 1.269 372 P CA -0.582 62.015 63.100 -0.838 0.000 0.844 372 P CB 1.197 32.109 31.700 -1.313 0.000 1.094 373 N N -0.545 118.063 118.700 -0.153 0.000 2.531 373 N HA 0.181 4.930 4.740 0.015 0.000 0.290 373 N C 0.854 176.434 175.510 0.117 0.000 1.257 373 N CA -0.856 52.214 53.050 0.033 0.000 0.863 373 N CB 1.138 39.715 38.487 0.151 0.000 1.320 373 N HN 0.007 nan 8.380 nan 0.000 0.538 374 V N 0.776 120.725 119.914 0.058 0.000 2.363 374 V HA -0.322 3.807 4.120 0.015 0.000 0.254 374 V C 1.417 177.583 176.094 0.118 0.000 1.074 374 V CA 2.281 64.588 62.300 0.011 0.000 1.069 374 V CB -0.846 30.846 31.823 -0.219 0.000 0.659 374 V HN 0.661 nan 8.190 nan 0.000 0.455 375 D N 0.304 120.804 120.400 0.166 0.000 2.149 375 D HA -0.145 4.504 4.640 0.015 0.000 0.198 375 D C 2.182 178.629 176.300 0.246 0.000 0.990 375 D CA 1.615 55.749 54.000 0.224 0.000 0.839 375 D CB -0.435 40.509 40.800 0.239 0.000 0.948 375 D HN 0.598 nan 8.370 nan 0.000 0.460 376 A N -0.212 122.761 122.820 0.255 0.000 2.076 376 A HA -0.204 4.125 4.320 0.015 0.000 0.220 376 A C 1.859 179.638 177.584 0.325 0.000 1.160 376 A CA 1.504 53.729 52.037 0.314 0.000 0.653 376 A CB -0.344 18.832 19.000 0.294 0.000 0.801 376 A HN 0.258 nan 8.150 nan 0.000 0.455 377 H N -1.378 117.807 119.070 0.191 0.000 3.170 377 H HA 0.143 4.708 4.556 0.014 0.000 0.264 377 H C 2.061 177.406 175.328 0.028 0.000 1.113 377 H CA 0.905 56.971 56.048 0.030 0.000 1.194 377 H CB 0.361 29.926 29.762 -0.328 0.000 1.553 377 H HN 0.569 nan 8.280 nan 0.000 0.538 378 S N -1.001 114.836 115.700 0.229 0.000 2.357 378 S HA -0.045 4.434 4.470 0.015 0.000 0.221 378 S C 2.389 177.062 174.600 0.122 0.000 1.031 378 S CA 0.910 59.208 58.200 0.164 0.000 0.982 378 S CB -0.868 62.432 63.200 0.167 0.000 0.853 378 S HN 0.339 nan 8.310 nan 0.000 0.458 379 G N 1.653 110.521 108.800 0.113 0.000 2.469 379 G HA2 -0.215 3.754 3.960 0.015 0.000 0.219 379 G HA3 -0.215 3.754 3.960 0.015 0.000 0.219 379 G C 1.543 176.530 174.900 0.146 0.000 1.150 379 G CA 1.041 46.164 45.100 0.039 0.000 0.763 379 G HN 0.564 nan 8.290 nan 0.000 0.561 380 V N 0.776 120.824 119.914 0.224 0.000 2.392 380 V HA -0.113 4.016 4.120 0.015 0.000 0.249 380 V C 2.722 178.964 176.094 0.246 0.000 1.059 380 V CA 1.873 64.321 62.300 0.248 0.000 1.051 380 V CB -0.251 31.722 31.823 0.250 0.000 0.658 380 V HN 0.420 nan 8.190 nan 0.000 0.455 381 L N -0.804 120.548 121.223 0.215 0.000 2.005 381 L HA -0.124 4.225 4.340 0.015 0.000 0.207 381 L C 2.581 179.631 176.870 0.300 0.000 1.072 381 L CA 1.836 56.800 54.840 0.207 0.000 0.744 381 L CB -0.706 41.401 42.059 0.079 0.000 0.895 381 L HN 0.316 nan 8.230 nan 0.000 0.433 382 L N -0.145 121.158 121.223 0.132 0.000 1.990 382 L HA -0.269 4.080 4.340 0.015 0.000 0.213 382 L C 2.866 179.878 176.870 0.236 0.000 1.072 382 L CA 1.577 56.485 54.840 0.113 0.000 0.755 382 L CB -0.897 40.974 42.059 -0.313 0.000 0.889 382 L HN 0.436 nan 8.230 nan 0.000 0.432 383 Q N 0.235 120.162 119.800 0.212 0.000 2.152 383 Q HA -0.310 4.039 4.340 0.015 0.000 0.206 383 Q C 2.164 178.260 176.000 0.160 0.000 0.985 383 Q CA 2.159 58.102 55.803 0.232 0.000 0.863 383 Q CB -0.739 28.154 28.738 0.259 0.000 0.904 383 Q HN 0.612 nan 8.270 nan 0.000 0.422 384 Y N 0.348 120.682 120.300 0.055 0.000 2.207 384 Y HA -0.237 4.323 4.550 0.017 0.000 0.287 384 Y C 1.065 176.833 175.900 -0.221 0.000 1.156 384 Y CA 1.759 59.797 58.100 -0.103 0.000 1.182 384 Y CB -0.399 37.941 38.460 -0.201 0.000 0.979 384 Y HN 0.117 nan 8.280 nan 0.000 0.521 385 Y N 0.159 120.513 120.300 0.090 0.000 2.462 385 Y HA 0.272 4.830 4.550 0.015 0.000 0.293 385 Y C 1.786 177.623 175.900 -0.105 0.000 1.195 385 Y CA 0.400 58.495 58.100 -0.008 0.000 1.276 385 Y CB 0.176 38.776 38.460 0.234 0.000 1.082 385 Y HN 0.305 nan 8.280 nan 0.000 0.514 386 G N 0.112 108.921 108.800 0.014 0.000 2.213 386 G HA2 -0.330 3.639 3.960 0.015 0.000 0.236 386 G HA3 -0.330 3.639 3.960 0.015 0.000 0.236 386 G C 0.525 175.520 174.900 0.157 0.000 0.991 386 G CA 0.023 45.156 45.100 0.055 0.000 0.629 386 G HN 0.315 nan 8.290 nan 0.000 0.517 387 M N 3.436 123.121 119.600 0.142 0.000 2.725 387 M HA 0.415 4.904 4.480 0.015 0.000 0.322 387 M C 1.418 177.882 176.300 0.273 0.000 1.393 387 M CA 0.798 56.213 55.300 0.190 0.000 1.452 387 M CB 0.022 32.626 32.600 0.006 0.000 1.242 387 M HN 0.158 nan 8.290 nan 0.000 0.487 388 T N -0.089 114.564 114.554 0.164 0.000 3.081 388 T HA 0.075 4.434 4.350 0.015 0.000 0.250 388 T C 0.392 175.067 174.700 -0.041 0.000 1.100 388 T CA -0.028 62.134 62.100 0.104 0.000 1.038 388 T CB -0.225 68.661 68.868 0.030 0.000 0.962 388 T HN 0.663 nan 8.240 nan 0.000 0.516 389 E N 3.963 124.087 120.200 -0.128 0.000 1.775 389 E HA 0.063 4.422 4.350 0.015 0.000 0.266 389 E C 1.480 177.836 176.600 -0.407 0.000 1.191 389 E CA -0.259 55.902 56.400 -0.398 0.000 1.048 389 E CB 0.097 29.188 29.700 -1.015 0.000 1.081 389 E HN 0.441 nan 8.360 nan 0.000 0.434 390 M N 1.346 120.637 119.600 -0.516 0.000 2.435 390 M HA -0.171 4.318 4.480 0.015 0.000 0.262 390 M C 0.258 176.227 176.300 -0.552 0.000 1.065 390 M CA 1.537 56.266 55.300 -0.952 0.000 1.076 390 M CB -0.787 31.368 32.600 -0.742 0.000 1.403 390 M HN 0.198 nan 8.290 nan 0.000 0.454 391 N N -0.630 117.940 118.700 -0.216 0.000 2.521 391 N HA -0.076 4.673 4.740 0.015 0.000 0.188 391 N C 0.859 176.401 175.510 0.053 0.000 1.146 391 N CA 0.394 53.403 53.050 -0.069 0.000 0.893 391 N CB 0.003 38.413 38.487 -0.129 0.000 0.975 391 N HN 0.422 nan 8.380 nan 0.000 0.451 392 Y N -0.165 120.127 120.300 -0.014 0.000 2.507 392 Y HA 0.057 4.616 4.550 0.015 0.000 0.263 392 Y C 1.382 177.486 175.900 0.340 0.000 1.093 392 Y CA 0.169 58.396 58.100 0.212 0.000 1.285 392 Y CB 0.057 38.726 38.460 0.349 0.000 1.115 392 Y HN -0.007 nan 8.280 nan 0.000 0.533 393 Y N 0.396 120.793 120.300 0.162 0.000 2.139 393 Y HA -0.285 4.275 4.550 0.015 0.000 0.282 393 Y C 2.534 178.477 175.900 0.072 0.000 1.179 393 Y CA 1.631 59.792 58.100 0.101 0.000 1.161 393 Y CB -1.627 36.933 38.460 0.166 0.000 0.970 393 Y HN 0.084 nan 8.280 nan 0.000 0.511 394 T N -0.541 114.177 114.554 0.274 0.000 2.833 394 T HA -0.116 4.244 4.350 0.015 0.000 0.269 394 T C 2.298 177.051 174.700 0.088 0.000 1.054 394 T CA 1.144 63.362 62.100 0.197 0.000 1.135 394 T CB -0.726 68.221 68.868 0.131 0.000 0.869 394 T HN 0.136 nan 8.240 nan 0.000 0.466 395 V N 1.655 121.527 119.914 -0.070 0.000 2.332 395 V HA -0.162 3.967 4.120 0.015 0.000 0.248 395 V C 2.506 178.556 176.094 -0.074 0.000 1.055 395 V CA 1.499 63.689 62.300 -0.183 0.000 1.038 395 V CB -0.659 30.801 31.823 -0.604 0.000 0.651 395 V HN 0.478 nan 8.190 nan 0.000 0.450 396 L N -1.454 119.707 121.223 -0.103 0.000 2.012 396 L HA -0.210 4.139 4.340 0.015 0.000 0.210 396 L C 2.438 179.449 176.870 0.235 0.000 1.073 396 L CA 1.858 56.693 54.840 -0.008 0.000 0.748 396 L CB -0.710 41.158 42.059 -0.319 0.000 0.891 396 L HN 0.349 nan 8.230 nan 0.000 0.431 397 F N 1.236 121.240 119.950 0.090 0.000 2.102 397 F HA -0.126 4.410 4.527 0.015 0.000 0.298 397 F C 2.279 178.140 175.800 0.101 0.000 1.105 397 F CA 1.293 59.327 58.000 0.056 0.000 1.239 397 F CB -1.071 37.934 39.000 0.010 0.000 0.991 397 F HN -0.010 nan 8.300 nan 0.000 0.474 398 G N 0.145 109.117 108.800 0.286 0.000 2.491 398 G HA2 -0.253 3.717 3.960 0.015 0.000 0.218 398 G HA3 -0.253 3.717 3.960 0.015 0.000 0.218 398 G C 1.826 176.955 174.900 0.382 0.000 1.180 398 G CA 1.625 46.838 45.100 0.189 0.000 0.774 398 G HN 0.332 nan 8.290 nan 0.000 0.562 399 V N 0.723 120.801 119.914 0.273 0.000 2.469 399 V HA -0.190 3.939 4.120 0.015 0.000 0.251 399 V C 2.953 179.229 176.094 0.303 0.000 1.064 399 V CA 2.205 64.622 62.300 0.196 0.000 1.066 399 V CB -0.502 31.273 31.823 -0.081 0.000 0.667 399 V HN 0.476 nan 8.190 nan 0.000 0.461 400 S N -0.111 115.806 115.700 0.363 0.000 2.357 400 S HA -0.193 4.286 4.470 0.015 0.000 0.221 400 S C 2.185 177.025 174.600 0.400 0.000 1.031 400 S CA 1.349 59.785 58.200 0.393 0.000 0.982 400 S CB -0.273 63.153 63.200 0.376 0.000 0.853 400 S HN 0.458 nan 8.310 nan 0.000 0.458 401 R N 1.708 122.501 120.500 0.489 0.000 2.170 401 R HA 0.081 4.430 4.340 0.015 0.000 0.242 401 R C 2.072 178.650 176.300 0.463 0.000 1.145 401 R CA 1.631 58.014 56.100 0.471 0.000 0.984 401 R CB -1.200 29.338 30.300 0.398 0.000 0.869 401 R HN 0.440 nan 8.270 nan 0.000 0.455 402 A N 0.435 123.544 122.820 0.482 0.000 1.940 402 A HA -0.145 4.184 4.320 0.015 0.000 0.219 402 A C 2.174 179.822 177.584 0.106 0.000 1.176 402 A CA 1.511 53.683 52.037 0.225 0.000 0.631 402 A CB -0.573 18.185 19.000 -0.403 0.000 0.814 402 A HN 0.354 nan 8.150 nan 0.000 0.446 403 L N -0.882 120.410 121.223 0.114 0.000 1.971 403 L HA -0.225 4.125 4.340 0.015 0.000 0.215 403 L C 2.885 179.941 176.870 0.310 0.000 1.072 403 L CA 1.634 56.569 54.840 0.158 0.000 0.758 403 L CB -1.268 40.886 42.059 0.157 0.000 0.889 403 L HN 0.511 nan 8.230 nan 0.000 0.433 404 G N 0.158 109.144 108.800 0.311 0.000 2.484 404 G HA2 -0.244 3.725 3.960 0.015 0.000 0.215 404 G HA3 -0.244 3.725 3.960 0.015 0.000 0.215 404 G C 1.658 176.779 174.900 0.368 0.000 1.219 404 G CA 1.622 46.932 45.100 0.350 0.000 0.791 404 G HN 0.341 nan 8.290 nan 0.000 0.550 405 V N 0.013 120.168 119.914 0.402 0.000 2.282 405 V HA -0.206 3.923 4.120 0.015 0.000 0.249 405 V C 2.790 179.065 176.094 0.301 0.000 1.057 405 V CA 2.146 64.688 62.300 0.404 0.000 1.032 405 V CB -0.811 31.256 31.823 0.407 0.000 0.645 405 V HN 0.335 nan 8.190 nan 0.000 0.447 406 L N 0.515 121.885 121.223 0.245 0.000 2.093 406 L HA -0.028 4.321 4.340 0.015 0.000 0.208 406 L C 3.103 180.100 176.870 0.212 0.000 1.085 406 L CA 1.553 56.494 54.840 0.169 0.000 0.755 406 L CB -1.012 41.080 42.059 0.055 0.000 0.904 406 L HN 0.456 nan 8.230 nan 0.000 0.435 407 A N -0.064 122.919 122.820 0.271 0.000 1.908 407 A HA -0.312 4.017 4.320 0.015 0.000 0.218 407 A C 2.224 179.917 177.584 0.181 0.000 1.181 407 A CA 2.149 54.301 52.037 0.192 0.000 0.627 407 A CB -0.558 18.502 19.000 0.100 0.000 0.818 407 A HN 0.423 nan 8.150 nan 0.000 0.445 408 Q N -0.204 119.661 119.800 0.109 0.000 2.079 408 Q HA -0.050 4.299 4.340 0.015 0.000 0.200 408 Q C 1.889 177.969 176.000 0.133 0.000 0.974 408 Q CA 1.486 57.301 55.803 0.020 0.000 0.840 408 Q CB -0.509 28.007 28.738 -0.371 0.000 0.898 408 Q HN 0.616 nan 8.270 nan 0.000 0.430 409 L N -0.099 121.212 121.223 0.147 0.000 2.034 409 L HA -0.286 4.063 4.340 0.015 0.000 0.217 409 L C 2.297 179.191 176.870 0.041 0.000 1.077 409 L CA 1.747 56.646 54.840 0.098 0.000 0.769 409 L CB -0.483 41.618 42.059 0.070 0.000 0.890 409 L HN 0.390 nan 8.230 nan 0.000 0.435 410 I N -1.615 118.979 120.570 0.041 0.000 2.118 410 I HA -0.359 3.820 4.170 0.015 0.000 0.241 410 I C 2.250 178.261 176.117 -0.177 0.000 1.070 410 I CA 2.114 63.395 61.300 -0.031 0.000 1.327 410 I CB -0.432 37.540 38.000 -0.047 0.000 1.034 410 I HN 0.311 nan 8.210 nan 0.000 0.405 411 W N 0.667 121.894 121.300 -0.122 0.000 2.358 411 W HA -0.191 4.479 4.660 0.016 0.000 0.303 411 W C 2.948 179.247 176.519 -0.367 0.000 1.208 411 W CA 1.335 58.536 57.345 -0.239 0.000 1.274 411 W CB -0.644 28.672 29.460 -0.240 0.000 1.138 411 W HN -0.020 nan 8.180 nan 0.000 0.515 412 S N 0.041 115.688 115.700 -0.090 0.000 2.359 412 S HA -0.193 4.286 4.470 0.015 0.000 0.224 412 S C 1.850 176.295 174.600 -0.259 0.000 1.035 412 S CA 1.231 59.254 58.200 -0.295 0.000 1.018 412 S CB -0.296 62.940 63.200 0.059 0.000 0.876 412 S HN 0.119 nan 8.310 nan 0.000 0.448 413 R N 1.478 121.934 120.500 -0.073 0.000 2.115 413 R HA 0.221 4.570 4.340 0.015 0.000 0.226 413 R C 2.329 178.661 176.300 0.053 0.000 1.100 413 R CA 1.097 57.226 56.100 0.047 0.000 0.980 413 R CB -1.380 28.978 30.300 0.097 0.000 0.875 413 R HN 0.443 nan 8.270 nan 0.000 0.445 414 A N 0.566 123.346 122.820 -0.066 0.000 2.015 414 A HA -0.034 4.295 4.320 0.015 0.000 0.219 414 A C 1.814 179.317 177.584 -0.134 0.000 1.163 414 A CA 0.946 52.884 52.037 -0.164 0.000 0.646 414 A CB -0.262 18.349 19.000 -0.649 0.000 0.806 414 A HN 0.229 nan 8.150 nan 0.000 0.448 415 L N -1.042 120.061 121.223 -0.201 0.000 2.700 415 L HA 0.305 4.654 4.340 0.015 0.000 0.234 415 L C 1.330 178.181 176.870 -0.031 0.000 1.156 415 L CA 0.269 55.017 54.840 -0.153 0.000 0.946 415 L CB -0.193 41.715 42.059 -0.253 0.000 1.216 415 L HN 0.434 nan 8.230 nan 0.000 0.493 416 G N 0.280 109.085 108.800 0.007 0.000 2.356 416 G HA2 -0.299 3.671 3.960 0.015 0.000 0.296 416 G HA3 -0.299 3.671 3.960 0.015 0.000 0.296 416 G C 0.074 175.169 174.900 0.325 0.000 1.022 416 G CA -0.260 44.931 45.100 0.152 0.000 0.961 416 G HN 0.104 nan 8.290 nan 0.000 0.510 417 F N 0.602 120.627 119.950 0.125 0.000 2.563 417 F HA 0.338 4.874 4.527 0.015 0.000 0.363 417 F C -0.416 175.442 175.800 0.096 0.000 1.123 417 F CA -2.062 56.007 58.000 0.115 0.000 1.307 417 F CB 0.320 39.396 39.000 0.127 0.000 1.115 417 F HN 0.126 nan 8.300 nan 0.000 0.592 418 P HA 0.264 nan 4.420 nan 0.000 0.310 418 P C -0.802 176.577 177.300 0.132 0.000 1.309 418 P CA -0.783 62.424 63.100 0.179 0.000 0.769 418 P CB 0.924 32.703 31.700 0.133 0.000 1.327 419 L N 0.418 121.703 121.223 0.103 0.000 2.601 419 L HA -0.008 4.342 4.340 0.015 0.000 0.277 419 L C 0.645 177.559 176.870 0.073 0.000 1.219 419 L CA 0.432 55.317 54.840 0.075 0.000 0.915 419 L CB -0.560 41.539 42.059 0.067 0.000 1.160 419 L HN 0.378 nan 8.230 nan 0.000 0.494 420 E N 6.046 126.291 120.200 0.074 0.000 2.105 420 E HA 0.229 4.588 4.350 0.015 0.000 0.285 420 E C -0.660 175.984 176.600 0.073 0.000 1.055 420 E CA -0.577 55.882 56.400 0.098 0.000 0.843 420 E CB 0.413 30.211 29.700 0.162 0.000 1.067 420 E HN 0.411 nan 8.360 nan 0.000 0.398 421 R N 5.613 126.150 120.500 0.062 0.000 3.107 421 R HA 0.268 4.617 4.340 0.015 0.000 0.251 421 R C -2.646 173.675 176.300 0.035 0.000 1.818 421 R CA -1.293 54.833 56.100 0.043 0.000 1.228 421 R CB 0.424 30.747 30.300 0.037 0.000 1.459 421 R HN 0.630 nan 8.270 nan 0.000 0.520 422 P HA 0.442 nan 4.420 nan 0.000 0.297 422 P C -0.922 176.385 177.300 0.011 0.000 1.307 422 P CA -0.726 62.387 63.100 0.022 0.000 0.773 422 P CB 0.972 32.686 31.700 0.023 0.000 1.265 423 K N 0.111 120.512 120.400 0.002 0.000 2.159 423 K HA 0.470 4.800 4.320 0.015 0.000 0.266 423 K C -0.179 176.412 176.600 -0.016 0.000 0.975 423 K CA -0.393 55.890 56.287 -0.005 0.000 0.865 423 K CB 0.586 33.082 32.500 -0.007 0.000 1.087 423 K HN 0.575 nan 8.250 nan 0.000 0.446 424 S N 3.767 119.455 115.700 -0.020 0.000 2.690 424 S HA 0.744 5.224 4.470 0.015 0.000 0.291 424 S C -0.270 174.307 174.600 -0.039 0.000 1.138 424 S CA -0.848 57.331 58.200 -0.035 0.000 1.013 424 S CB 0.782 63.963 63.200 -0.031 0.000 1.053 424 S HN 0.597 nan 8.310 nan 0.000 0.539 425 M N 2.025 121.590 119.600 -0.059 0.000 2.484 425 M HA 0.377 4.866 4.480 0.015 0.000 0.289 425 M C -0.565 175.696 176.300 -0.066 0.000 1.206 425 M CA -0.638 54.629 55.300 -0.056 0.000 0.892 425 M CB 2.771 35.336 32.600 -0.058 0.000 1.712 425 M HN 0.944 nan 8.290 nan 0.000 0.462 426 S N 0.003 115.681 115.700 -0.036 0.000 2.616 426 S HA 0.335 4.814 4.470 0.015 0.000 0.277 426 S C 0.653 175.253 174.600 -0.001 0.000 1.234 426 S CA -0.367 57.822 58.200 -0.017 0.000 1.028 426 S CB 1.405 64.605 63.200 -0.000 0.000 0.988 426 S HN 0.729 nan 8.310 nan 0.000 0.522 427 T N 2.420 116.998 114.554 0.040 0.000 2.720 427 T HA -0.083 4.276 4.350 0.015 0.000 0.268 427 T C 2.132 176.878 174.700 0.076 0.000 1.037 427 T CA 1.735 63.901 62.100 0.111 0.000 1.144 427 T CB -0.881 68.084 68.868 0.162 0.000 0.864 427 T HN 0.875 nan 8.240 nan 0.000 0.444 428 A N 0.992 123.841 122.820 0.049 0.000 2.024 428 A HA 0.096 4.425 4.320 0.015 0.000 0.220 428 A C 2.498 180.098 177.584 0.027 0.000 1.164 428 A CA 1.819 53.876 52.037 0.034 0.000 0.643 428 A CB -1.018 17.997 19.000 0.025 0.000 0.806 428 A HN 0.533 nan 8.150 nan 0.000 0.451 429 G N -1.073 107.740 108.800 0.020 0.000 2.492 429 G HA2 0.044 4.014 3.960 0.015 0.000 0.214 429 G HA3 0.044 4.014 3.960 0.015 0.000 0.214 429 G C 1.494 176.403 174.900 0.015 0.000 1.147 429 G CA 0.552 45.659 45.100 0.012 0.000 0.809 429 G HN 0.382 nan 8.290 nan 0.000 0.533 430 L N 0.170 121.405 121.223 0.021 0.000 2.056 430 L HA -0.016 4.333 4.340 0.015 0.000 0.207 430 L C 2.873 179.769 176.870 0.043 0.000 1.078 430 L CA 1.221 56.079 54.840 0.029 0.000 0.749 430 L CB -0.192 41.894 42.059 0.046 0.000 0.901 430 L HN 0.320 nan 8.230 nan 0.000 0.433 431 E N -0.216 120.014 120.200 0.050 0.000 2.031 431 E HA -0.315 4.044 4.350 0.015 0.000 0.193 431 E C 2.101 178.717 176.600 0.028 0.000 0.994 431 E CA 1.417 57.842 56.400 0.042 0.000 0.800 431 E CB -0.016 29.709 29.700 0.040 0.000 0.752 431 E HN 0.291 nan 8.360 nan 0.000 0.447 432 K N 1.024 121.437 120.400 0.022 0.000 2.063 432 K HA -0.154 4.175 4.320 0.015 0.000 0.208 432 K C 2.140 178.749 176.600 0.014 0.000 1.048 432 K CA 0.885 57.182 56.287 0.016 0.000 0.928 432 K CB -0.190 32.318 32.500 0.013 0.000 0.713 432 K HN 0.065 nan 8.250 nan 0.000 0.442 433 L N 0.036 121.268 121.223 0.015 0.000 1.970 433 L HA -0.270 4.079 4.340 0.015 0.000 0.212 433 L C 2.179 179.057 176.870 0.014 0.000 1.071 433 L CA 1.826 56.673 54.840 0.012 0.000 0.751 433 L CB -0.344 41.722 42.059 0.011 0.000 0.889 433 L HN 0.278 nan 8.230 nan 0.000 0.432 434 S N -1.562 114.150 115.700 0.019 0.000 2.335 434 S HA 0.057 4.536 4.470 0.015 0.000 0.217 434 S C 1.257 175.867 174.600 0.016 0.000 1.032 434 S CA 1.350 59.562 58.200 0.020 0.000 0.985 434 S CB 0.390 63.606 63.200 0.027 0.000 0.896 434 S HN 0.710 nan 8.310 nan 0.000 0.445 435 A N -1.025 121.805 122.820 0.017 0.000 3.567 435 A HA 0.438 4.767 4.320 0.015 0.000 0.204 435 A C 0.568 178.161 177.584 0.015 0.000 1.299 435 A CA 0.353 52.398 52.037 0.014 0.000 1.177 435 A CB -0.865 18.142 19.000 0.011 0.000 0.818 435 A HN 1.423 nan 8.150 nan 0.000 0.393 436 G N -1.422 107.388 108.800 0.017 0.000 2.376 436 G HA2 0.637 4.606 3.960 0.015 0.000 0.302 436 G HA3 0.637 4.606 3.960 0.015 0.000 0.302 436 G C -0.260 174.647 174.900 0.012 0.000 1.586 436 G CA 0.673 45.782 45.100 0.016 0.000 0.907 436 G HN 1.775 nan 8.290 nan 0.000 0.655 437 G N 0.000 108.806 108.800 0.010 0.000 5.446 437 G HA2 0.000 3.969 3.960 0.015 0.000 0.244 437 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 437 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 437 G HN 0.000 nan 8.290 nan 0.000 0.925