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 1cg0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GNNVVVLGTQ WGDEGKGKIV DLLTERAKYV VRYQGGHNAG HTLVINGEKT DATA SEQUENCE VLHLIPSGIL RENVTSIIGN GVVLSPAALM KEMKELEDRG IPVRERLLLS DATA SEQUENCE EACPLILDYH VALDNAREKA RGAKAIGTTG RGIGPAYEDK VARRGLRVGD DATA SEQUENCE LFDKETFAEK LKEVMEYHNF QLVNYYKAEA VDYQKVLDDT MAVADILTSM DATA SEQUENCE VVDVSDLLDQ ARQRGDFVMF EGAQGTLLDI DHGTYPYVTS SNTTAGGVAT DATA SEQUENCE GSGLGPRYVD YVLGILKAYS TRVGAGPFPT ELFDETGEFL CKQGNEFGAT DATA SEQUENCE TGRRRRTGWL DTVAVRRAVQ LNSLSGFCLT KLDVLDGLKE VKLCVAYRMP DATA SEQUENCE DGREVTTTPL AADDWKGVEP IYETMPGWSE STFGVKDRSG LPQAALNYIK DATA SEQUENCE RIEELTGVPI DIISTGPDRT ETMILRDPFD A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.886 174.900 -0.023 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 N N 0.205 118.922 118.700 0.028 0.000 2.171 2 N HA -0.057 4.682 4.740 -0.002 0.000 0.184 2 N C 0.519 176.157 175.510 0.213 0.000 1.021 2 N CA 0.843 53.920 53.050 0.046 0.000 0.854 2 N CB 0.023 38.610 38.487 0.167 0.000 0.994 2 N HN 0.610 nan 8.380 nan 0.000 0.426 3 N N 0.480 119.310 118.700 0.216 0.000 2.485 3 N HA 0.282 5.021 4.740 -0.002 0.000 0.243 3 N C -1.265 174.384 175.510 0.232 0.000 0.987 3 N CA -0.273 52.968 53.050 0.319 0.000 0.940 3 N CB 1.803 40.508 38.487 0.362 0.000 1.122 3 N HN -0.191 nan 8.380 nan 0.000 0.509 4 V N 2.737 122.762 119.914 0.184 0.000 2.435 4 V HA 0.364 4.483 4.120 -0.002 0.000 0.290 4 V C 0.109 176.313 176.094 0.182 0.000 1.030 4 V CA -0.782 61.518 62.300 -0.000 0.000 0.881 4 V CB 1.714 33.181 31.823 -0.592 0.000 0.983 4 V HN 0.251 nan 8.190 nan 0.000 0.445 5 V N 5.382 125.392 119.914 0.160 0.000 2.435 5 V HA 0.474 4.593 4.120 -0.002 0.000 0.290 5 V C -0.197 175.978 176.094 0.135 0.000 1.030 5 V CA -0.532 61.876 62.300 0.180 0.000 0.881 5 V CB 1.929 33.777 31.823 0.042 0.000 0.983 5 V HN 0.598 nan 8.190 nan 0.000 0.445 6 V N 6.793 126.806 119.914 0.164 0.000 2.325 6 V HA 0.494 4.612 4.120 -0.002 0.000 0.280 6 V C -0.258 175.911 176.094 0.126 0.000 1.016 6 V CA -0.328 62.036 62.300 0.107 0.000 0.818 6 V CB 1.218 33.081 31.823 0.067 0.000 1.019 6 V HN 0.729 nan 8.190 nan 0.000 0.434 7 L N 2.356 123.640 121.223 0.100 0.000 2.303 7 L HA 0.993 5.332 4.340 -0.002 0.000 0.256 7 L C 0.214 177.112 176.870 0.048 0.000 1.034 7 L CA -0.798 54.100 54.840 0.097 0.000 0.832 7 L CB 2.257 44.404 42.059 0.145 0.000 1.403 7 L HN 0.576 nan 8.230 nan 0.000 0.419 8 G N -0.303 108.515 108.800 0.030 0.000 2.333 8 G HA2 0.378 4.336 3.960 -0.002 0.000 0.290 8 G HA3 0.378 4.336 3.960 -0.002 0.000 0.290 8 G C 0.820 175.715 174.900 -0.009 0.000 1.150 8 G CA 0.265 45.368 45.100 0.004 0.000 0.895 8 G HN 0.900 nan 8.290 nan 0.000 0.444 9 T N -0.291 114.260 114.554 -0.005 0.000 3.148 9 T HA 0.109 4.458 4.350 -0.002 0.000 0.253 9 T C 1.153 175.765 174.700 -0.147 0.000 1.134 9 T CA 0.708 62.795 62.100 -0.022 0.000 1.051 9 T CB 0.103 69.022 68.868 0.084 0.000 0.959 9 T HN 0.520 nan 8.240 nan 0.000 0.525 10 Q N -0.596 119.087 119.800 -0.195 0.000 3.062 10 Q HA 0.377 4.716 4.340 -0.002 0.000 0.214 10 Q C 0.054 175.733 176.000 -0.534 0.000 1.160 10 Q CA -0.679 54.871 55.803 -0.422 0.000 0.318 10 Q CB 0.741 29.348 28.738 -0.218 0.000 5.730 10 Q HN 0.433 nan 8.270 nan 0.000 0.318 11 W N 1.327 122.565 121.300 -0.103 0.000 1.903 11 W HA 0.498 5.156 4.660 -0.002 0.000 0.349 11 W C 0.012 176.477 176.519 -0.090 0.000 0.814 11 W CA 0.384 57.654 57.345 -0.125 0.000 2.728 11 W CB 0.590 29.907 29.460 -0.238 0.000 1.621 11 W HN 0.754 nan 8.180 nan 0.000 0.644 12 G N 1.693 110.543 108.800 0.084 0.000 2.796 12 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.571 12 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.571 12 G C 0.083 175.010 174.900 0.044 0.000 1.370 12 G CA -0.282 44.857 45.100 0.065 0.000 0.856 12 G HN 0.179 nan 8.290 nan 0.000 0.538 13 D N -0.922 119.502 120.400 0.040 0.000 2.811 13 D HA -0.156 4.482 4.640 -0.002 0.000 0.231 13 D C 1.248 177.536 176.300 -0.020 0.000 1.157 13 D CA 1.767 55.780 54.000 0.021 0.000 0.716 13 D CB -0.785 40.035 40.800 0.032 0.000 1.077 13 D HN 0.732 nan 8.370 nan 0.000 0.428 14 E N -0.219 119.959 120.200 -0.036 0.000 2.285 14 E HA 0.277 4.626 4.350 -0.002 0.000 0.194 14 E C 1.713 178.280 176.600 -0.056 0.000 0.997 14 E CA 0.954 57.318 56.400 -0.059 0.000 0.845 14 E CB 0.199 29.872 29.700 -0.045 0.000 0.782 14 E HN 0.485 nan 8.360 nan 0.000 0.491 15 G N 0.648 109.415 108.800 -0.055 0.000 2.247 15 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.111 15 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.111 15 G C 0.527 175.379 174.900 -0.080 0.000 1.045 15 G CA 0.071 45.141 45.100 -0.050 0.000 0.715 15 G HN 0.155 nan 8.290 nan 0.000 0.485 16 K N -0.056 120.251 120.400 -0.155 0.000 2.062 16 K HA 0.089 4.407 4.320 -0.002 0.000 0.205 16 K C 2.737 179.208 176.600 -0.214 0.000 1.051 16 K CA 1.125 57.294 56.287 -0.198 0.000 0.941 16 K CB -0.117 32.217 32.500 -0.276 0.000 0.719 16 K HN 0.377 nan 8.250 nan 0.000 0.440 17 G N 2.365 110.992 108.800 -0.290 0.000 2.440 17 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.218 17 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.218 17 G C 1.466 176.348 174.900 -0.031 0.000 1.154 17 G CA 0.973 46.007 45.100 -0.110 0.000 0.767 17 G HN 0.250 nan 8.290 nan 0.000 0.552 18 K N 0.089 120.471 120.400 -0.030 0.000 2.002 18 K HA -0.042 4.277 4.320 -0.002 0.000 0.209 18 K C 2.398 178.994 176.600 -0.006 0.000 1.048 18 K CA 1.155 57.438 56.287 -0.007 0.000 0.930 18 K CB -0.222 32.277 32.500 -0.002 0.000 0.714 18 K HN 0.222 nan 8.250 nan 0.000 0.438 19 I N 1.465 122.024 120.570 -0.017 0.000 2.394 19 I HA -0.194 3.975 4.170 -0.002 0.000 0.251 19 I C 2.408 178.525 176.117 0.001 0.000 1.136 19 I CA 0.823 62.118 61.300 -0.009 0.000 1.425 19 I CB -0.781 37.212 38.000 -0.011 0.000 1.079 19 I HN 0.053 nan 8.210 nan 0.000 0.425 20 V N 1.431 121.346 119.914 0.001 0.000 2.295 20 V HA -0.314 3.804 4.120 -0.002 0.000 0.246 20 V C 2.374 178.494 176.094 0.043 0.000 1.049 20 V CA 2.379 64.696 62.300 0.028 0.000 1.024 20 V CB -0.735 31.110 31.823 0.035 0.000 0.648 20 V HN 0.392 nan 8.190 nan 0.000 0.447 21 D N -0.432 119.988 120.400 0.033 0.000 2.123 21 D HA -0.208 4.431 4.640 -0.002 0.000 0.196 21 D C 1.981 178.304 176.300 0.039 0.000 0.992 21 D CA 1.450 55.472 54.000 0.037 0.000 0.833 21 D CB -0.097 40.720 40.800 0.029 0.000 0.954 21 D HN 0.278 nan 8.370 nan 0.000 0.455 22 L N 0.322 121.563 121.223 0.031 0.000 1.961 22 L HA -0.080 4.259 4.340 -0.002 0.000 0.210 22 L C 2.159 179.062 176.870 0.055 0.000 1.072 22 L CA 1.699 56.558 54.840 0.031 0.000 0.749 22 L CB -0.815 41.254 42.059 0.016 0.000 0.889 22 L HN 0.206 nan 8.230 nan 0.000 0.432 23 L N -0.471 120.788 121.223 0.060 0.000 2.261 23 L HA -0.181 4.158 4.340 -0.002 0.000 0.216 23 L C 2.194 179.207 176.870 0.238 0.000 1.114 23 L CA 1.473 56.380 54.840 0.112 0.000 0.777 23 L CB -1.191 40.880 42.059 0.019 0.000 0.910 23 L HN 0.548 nan 8.230 nan 0.000 0.440 24 T N -3.864 110.795 114.554 0.175 0.000 3.163 24 T HA -0.160 4.189 4.350 -0.002 0.000 0.260 24 T C 1.484 176.246 174.700 0.103 0.000 1.156 24 T CA 0.633 62.839 62.100 0.176 0.000 1.072 24 T CB -0.204 68.732 68.868 0.113 0.000 0.937 24 T HN 0.408 nan 8.240 nan 0.000 0.528 25 E N 1.532 121.786 120.200 0.090 0.000 2.273 25 E HA -0.197 4.152 4.350 -0.002 0.000 0.198 25 E C 1.920 178.527 176.600 0.012 0.000 1.002 25 E CA 0.868 57.293 56.400 0.041 0.000 0.828 25 E CB 0.020 29.745 29.700 0.043 0.000 0.747 25 E HN 0.569 nan 8.360 nan 0.000 0.491 26 R N -0.571 119.952 120.500 0.040 0.000 2.397 26 R HA 0.307 4.646 4.340 -0.002 0.000 0.241 26 R C 0.049 176.249 176.300 -0.166 0.000 0.914 26 R CA 0.061 56.129 56.100 -0.052 0.000 1.071 26 R CB 1.094 31.433 30.300 0.064 0.000 1.116 26 R HN -0.028 nan 8.270 nan 0.000 0.524 27 A N 1.002 123.764 122.820 -0.097 0.000 2.293 27 A HA 0.275 4.593 4.320 -0.002 0.000 0.302 27 A C 0.658 178.157 177.584 -0.141 0.000 1.119 27 A CA -0.392 51.590 52.037 -0.091 0.000 0.823 27 A CB 1.007 20.067 19.000 0.100 0.000 1.097 27 A HN -0.099 nan 8.150 nan 0.000 0.491 28 K N -0.169 120.123 120.400 -0.179 0.000 2.214 28 K HA 0.140 4.459 4.320 -0.002 0.000 0.201 28 K C -0.813 175.411 176.600 -0.627 0.000 1.049 28 K CA 1.243 57.270 56.287 -0.433 0.000 0.978 28 K CB -0.058 32.142 32.500 -0.500 0.000 0.842 28 K HN 0.704 nan 8.250 nan 0.000 0.474 29 Y N -0.897 119.394 120.300 -0.016 0.000 2.536 29 Y HA 0.447 4.996 4.550 -0.002 0.000 0.347 29 Y C -0.483 175.389 175.900 -0.046 0.000 1.000 29 Y CA -1.180 56.899 58.100 -0.036 0.000 1.051 29 Y CB 2.092 40.512 38.460 -0.066 0.000 1.259 29 Y HN -0.426 nan 8.280 nan 0.000 0.468 30 V N 2.941 122.925 119.914 0.115 0.000 2.531 30 V HA 0.631 4.750 4.120 -0.002 0.000 0.301 30 V C -1.012 175.104 176.094 0.036 0.000 1.034 30 V CA -0.858 61.475 62.300 0.054 0.000 0.865 30 V CB 1.797 33.664 31.823 0.072 0.000 0.995 30 V HN 0.549 nan 8.190 nan 0.000 0.424 31 V N 4.617 124.518 119.914 -0.022 0.000 2.588 31 V HA 0.606 4.724 4.120 -0.002 0.000 0.304 31 V C -0.112 176.123 176.094 0.235 0.000 1.042 31 V CA -0.921 61.421 62.300 0.070 0.000 0.877 31 V CB 2.077 33.893 31.823 -0.012 0.000 0.996 31 V HN 0.715 nan 8.190 nan 0.000 0.425 32 R N 2.690 123.299 120.500 0.182 0.000 2.404 32 R HA 0.404 4.742 4.340 -0.002 0.000 0.291 32 R C -0.340 176.074 176.300 0.190 0.000 1.025 32 R CA -0.240 55.919 56.100 0.100 0.000 0.991 32 R CB 1.285 31.608 30.300 0.039 0.000 1.053 32 R HN 0.938 nan 8.270 nan 0.000 0.479 33 Y N -0.966 119.443 120.300 0.181 0.000 2.672 33 Y HA 0.286 4.835 4.550 -0.002 0.000 0.252 33 Y C -0.628 175.361 175.900 0.148 0.000 1.132 33 Y CA -0.729 57.473 58.100 0.170 0.000 1.228 33 Y CB 0.548 39.125 38.460 0.194 0.000 1.310 33 Y HN 0.424 nan 8.280 nan 0.000 0.549 34 Q N -0.365 119.389 119.800 -0.077 0.000 2.776 34 Q HA 0.624 4.963 4.340 -0.002 0.000 0.289 34 Q C -0.096 175.930 176.000 0.043 0.000 0.912 34 Q CA -0.820 55.022 55.803 0.066 0.000 0.789 34 Q CB 1.001 29.815 28.738 0.126 0.000 1.498 34 Q HN 0.918 nan 8.270 nan 0.000 0.408 35 G N -0.841 108.068 108.800 0.181 0.000 2.681 35 G HA2 0.340 4.299 3.960 -0.002 0.000 0.220 35 G HA3 0.340 4.299 3.960 -0.002 0.000 0.220 35 G C 0.046 175.013 174.900 0.112 0.000 1.353 35 G CA 0.151 45.345 45.100 0.156 0.000 0.872 35 G HN 1.666 nan 8.290 nan 0.000 0.557 36 G N -2.692 106.153 108.800 0.074 0.000 3.433 36 G HA2 0.597 4.555 3.960 -0.002 0.000 0.173 36 G HA3 0.597 4.555 3.960 -0.002 0.000 0.173 36 G C 0.675 175.648 174.900 0.121 0.000 1.196 36 G CA 0.878 46.030 45.100 0.086 0.000 1.062 36 G HN 1.786 nan 8.290 nan 0.000 0.699 37 H N 1.308 120.364 119.070 -0.023 0.000 2.567 37 H HA 0.128 4.682 4.556 -0.002 0.000 0.294 37 H C 1.133 176.464 175.328 0.005 0.000 1.050 37 H CA 0.615 56.661 56.048 -0.003 0.000 1.168 37 H CB -0.439 29.306 29.762 -0.028 0.000 1.422 37 H HN 0.360 nan 8.280 nan 0.000 0.562 38 N N 1.477 120.132 118.700 -0.076 0.000 2.300 38 N HA -0.022 4.716 4.740 -0.002 0.000 0.179 38 N C 0.901 176.427 175.510 0.027 0.000 1.016 38 N CA 0.645 53.650 53.050 -0.075 0.000 0.876 38 N CB -0.464 37.987 38.487 -0.059 0.000 0.979 38 N HN 0.359 nan 8.380 nan 0.000 0.432 39 A N 0.017 122.848 122.820 0.018 0.000 2.483 39 A HA 0.559 4.878 4.320 -0.002 0.000 0.238 39 A C 0.587 178.153 177.584 -0.030 0.000 1.070 39 A CA 0.228 52.237 52.037 -0.047 0.000 0.770 39 A CB -0.158 18.674 19.000 -0.280 0.000 1.008 39 A HN 0.419 nan 8.150 nan 0.000 0.497 40 G N 1.276 110.081 108.800 0.008 0.000 2.805 40 G HA2 0.547 4.505 3.960 -0.002 0.000 0.283 40 G HA3 0.547 4.505 3.960 -0.002 0.000 0.283 40 G C -0.900 174.090 174.900 0.149 0.000 1.508 40 G CA -0.377 44.714 45.100 -0.015 0.000 1.042 40 G HN 0.853 nan 8.290 nan 0.000 0.543 41 H N 1.956 120.942 119.070 -0.141 0.000 2.638 41 H HA 0.323 4.878 4.556 -0.002 0.000 0.303 41 H C -0.303 174.978 175.328 -0.079 0.000 1.034 41 H CA -0.721 55.280 56.048 -0.079 0.000 1.225 41 H CB 1.590 31.316 29.762 -0.060 0.000 1.394 41 H HN 0.330 nan 8.280 nan 0.000 0.477 42 T N 5.051 119.650 114.554 0.074 0.000 2.749 42 T HA 0.221 4.570 4.350 -0.002 0.000 0.295 42 T C -0.056 174.665 174.700 0.036 0.000 0.936 42 T CA -0.583 61.541 62.100 0.041 0.000 1.060 42 T CB 0.468 69.364 68.868 0.047 0.000 0.904 42 T HN 0.139 nan 8.240 nan 0.000 0.500 43 L N 3.922 125.163 121.223 0.030 0.000 2.346 43 L HA 0.661 5.000 4.340 -0.002 0.000 0.274 43 L C -0.431 176.456 176.870 0.029 0.000 1.007 43 L CA -0.631 54.225 54.840 0.027 0.000 0.818 43 L CB 2.077 44.151 42.059 0.026 0.000 1.284 43 L HN 0.397 nan 8.230 nan 0.000 0.424 44 V N 4.602 124.533 119.914 0.029 0.000 2.447 44 V HA 0.485 4.604 4.120 -0.002 0.000 0.292 44 V C -0.790 175.320 176.094 0.028 0.000 1.021 44 V CA -0.363 61.957 62.300 0.033 0.000 0.850 44 V CB 1.754 33.604 31.823 0.044 0.000 1.005 44 V HN 0.456 nan 8.190 nan 0.000 0.426 45 I N 4.688 125.274 120.570 0.026 0.000 2.382 45 I HA 0.522 4.691 4.170 -0.002 0.000 0.286 45 I C 0.472 176.603 176.117 0.024 0.000 1.002 45 I CA -0.213 61.100 61.300 0.022 0.000 1.135 45 I CB 1.420 39.431 38.000 0.018 0.000 1.288 45 I HN 0.565 nan 8.210 nan 0.000 0.448 46 N N 5.165 123.880 118.700 0.024 0.000 2.716 46 N HA -0.212 4.527 4.740 -0.002 0.000 0.250 46 N C 1.121 176.651 175.510 0.033 0.000 1.033 46 N CA 1.433 54.500 53.050 0.027 0.000 0.727 46 N CB -1.018 37.481 38.487 0.021 0.000 0.950 46 N HN 1.152 nan 8.380 nan 0.000 0.541 47 G N -0.985 107.839 108.800 0.040 0.000 2.184 47 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.264 47 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.264 47 G C -0.152 174.770 174.900 0.036 0.000 0.975 47 G CA 0.582 45.709 45.100 0.045 0.000 0.642 47 G HN 0.674 nan 8.290 nan 0.000 0.536 48 E N 0.701 120.919 120.200 0.030 0.000 2.130 48 E HA 0.430 4.778 4.350 -0.002 0.000 0.284 48 E C 0.369 176.985 176.600 0.027 0.000 1.018 48 E CA -0.675 55.740 56.400 0.025 0.000 0.817 48 E CB 0.361 30.074 29.700 0.021 0.000 1.078 48 E HN 0.311 nan 8.360 nan 0.000 0.396 49 K N 3.011 123.427 120.400 0.028 0.000 2.174 49 K HA 0.239 4.558 4.320 -0.002 0.000 0.275 49 K C -1.068 175.547 176.600 0.025 0.000 1.015 49 K CA -0.065 56.239 56.287 0.029 0.000 0.933 49 K CB 1.236 33.755 32.500 0.033 0.000 1.025 49 K HN 0.402 nan 8.250 nan 0.000 0.463 50 T N 2.312 116.879 114.554 0.022 0.000 2.916 50 T HA 0.333 4.682 4.350 -0.002 0.000 0.298 50 T C -1.430 173.271 174.700 0.002 0.000 1.031 50 T CA -0.629 61.480 62.100 0.015 0.000 0.993 50 T CB 1.622 70.499 68.868 0.014 0.000 1.045 50 T HN 0.284 nan 8.240 nan 0.000 0.454 51 V N 4.638 124.540 119.914 -0.020 0.000 2.407 51 V HA 0.521 4.640 4.120 -0.002 0.000 0.291 51 V C -0.435 175.533 176.094 -0.210 0.000 1.018 51 V CA -0.749 61.494 62.300 -0.096 0.000 0.842 51 V CB 1.352 33.135 31.823 -0.067 0.000 0.996 51 V HN 0.705 nan 8.190 nan 0.000 0.426 52 L N 4.246 125.314 121.223 -0.259 0.000 2.344 52 L HA 0.659 4.998 4.340 -0.002 0.000 0.272 52 L C 0.690 177.213 176.870 -0.578 0.000 1.035 52 L CA -0.631 54.050 54.840 -0.265 0.000 0.807 52 L CB 1.636 43.643 42.059 -0.088 0.000 1.237 52 L HN 0.685 nan 8.230 nan 0.000 0.442 53 H N 1.012 120.035 119.070 -0.078 0.000 2.074 53 H HA 0.127 4.681 4.556 -0.002 0.000 0.198 53 H C 1.120 176.383 175.328 -0.109 0.000 0.938 53 H CA 0.352 56.337 56.048 -0.105 0.000 1.125 53 H CB 0.648 30.411 29.762 0.001 0.000 1.195 53 H HN 0.445 nan 8.280 nan 0.000 0.430 54 L N 1.102 122.379 121.223 0.089 0.000 2.298 54 L HA 0.272 4.611 4.340 -0.002 0.000 0.209 54 L C 0.182 177.055 176.870 0.005 0.000 1.084 54 L CA 0.654 55.512 54.840 0.031 0.000 0.816 54 L CB 0.043 42.108 42.059 0.009 0.000 0.967 54 L HN -0.042 nan 8.230 nan 0.000 0.460 55 I N 1.682 122.256 120.570 0.007 0.000 2.529 55 I HA 0.209 4.378 4.170 -0.002 0.000 0.284 55 I C -1.928 174.200 176.117 0.019 0.000 1.082 55 I CA -1.801 59.507 61.300 0.013 0.000 1.406 55 I CB 0.087 38.096 38.000 0.015 0.000 1.405 55 I HN 0.072 nan 8.210 nan 0.000 0.548 56 P HA 0.112 nan 4.420 nan 0.000 0.270 56 P C 0.162 177.502 177.300 0.066 0.000 1.223 56 P CA -0.109 63.030 63.100 0.064 0.000 0.785 56 P CB 0.490 32.232 31.700 0.070 0.000 0.923 57 S N 0.354 116.109 115.700 0.091 0.000 2.603 57 S HA 0.018 4.486 4.470 -0.002 0.000 0.229 57 S C 1.651 176.285 174.600 0.057 0.000 0.972 57 S CA 0.851 59.098 58.200 0.078 0.000 0.935 57 S CB -0.736 62.520 63.200 0.093 0.000 0.769 57 S HN 0.720 nan 8.310 nan 0.000 0.536 58 G N 0.408 109.241 108.800 0.055 0.000 3.337 58 G HA2 0.134 4.093 3.960 -0.002 0.000 0.246 58 G HA3 0.134 4.093 3.960 -0.002 0.000 0.246 58 G C 0.898 175.815 174.900 0.028 0.000 1.131 58 G CA -0.294 44.832 45.100 0.043 0.000 0.773 58 G HN 0.448 nan 8.290 nan 0.000 0.544 59 I N 0.490 121.078 120.570 0.030 0.000 2.756 59 I HA 0.081 4.250 4.170 -0.002 0.000 0.262 59 I C 2.087 178.212 176.117 0.014 0.000 1.225 59 I CA 0.839 62.151 61.300 0.021 0.000 1.472 59 I CB 0.183 38.196 38.000 0.023 0.000 1.094 59 I HN 0.122 nan 8.210 nan 0.000 0.454 60 L N 0.048 121.280 121.223 0.015 0.000 2.446 60 L HA 0.108 4.447 4.340 -0.002 0.000 0.219 60 L C 0.687 177.560 176.870 0.005 0.000 1.116 60 L CA 0.101 54.947 54.840 0.011 0.000 0.844 60 L CB -0.391 41.676 42.059 0.014 0.000 0.970 60 L HN 0.008 nan 8.230 nan 0.000 0.457 61 R N 1.180 121.682 120.500 0.004 0.000 2.196 61 R HA 0.056 4.395 4.340 -0.002 0.000 0.340 61 R C 0.965 177.255 176.300 -0.017 0.000 1.043 61 R CA -0.178 55.919 56.100 -0.005 0.000 0.883 61 R CB 1.141 31.440 30.300 -0.002 0.000 1.078 61 R HN 0.058 nan 8.270 nan 0.000 0.462 62 E N 3.948 124.136 120.200 -0.019 0.000 2.171 62 E HA -0.309 4.039 4.350 -0.002 0.000 0.197 62 E C 1.007 177.582 176.600 -0.042 0.000 0.997 62 E CA 2.436 58.820 56.400 -0.026 0.000 0.810 62 E CB -0.109 29.577 29.700 -0.023 0.000 0.738 62 E HN 0.779 nan 8.360 nan 0.000 0.467 63 N N -0.395 118.274 118.700 -0.053 0.000 2.459 63 N HA -0.034 4.705 4.740 -0.002 0.000 0.181 63 N C -0.160 175.283 175.510 -0.111 0.000 1.046 63 N CA 0.585 53.587 53.050 -0.081 0.000 0.904 63 N CB 0.201 38.638 38.487 -0.084 0.000 0.964 63 N HN 0.013 nan 8.380 nan 0.000 0.444 64 V N 0.715 120.578 119.914 -0.085 0.000 2.567 64 V HA 0.213 4.332 4.120 -0.002 0.000 0.289 64 V C 0.110 176.152 176.094 -0.087 0.000 1.049 64 V CA -0.598 61.641 62.300 -0.102 0.000 0.969 64 V CB 1.545 33.343 31.823 -0.041 0.000 0.995 64 V HN 0.202 nan 8.190 nan 0.000 0.471 65 T N 3.468 117.946 114.554 -0.126 0.000 2.743 65 T HA 0.284 4.633 4.350 -0.002 0.000 0.292 65 T C 0.096 174.846 174.700 0.083 0.000 0.972 65 T CA -0.134 61.957 62.100 -0.015 0.000 0.967 65 T CB 0.853 69.730 68.868 0.016 0.000 0.926 65 T HN 0.647 nan 8.240 nan 0.000 0.459 66 S N 3.582 119.326 115.700 0.073 0.000 2.499 66 S HA 0.546 5.015 4.470 -0.002 0.000 0.279 66 S C -0.001 174.657 174.600 0.096 0.000 1.219 66 S CA -0.659 57.589 58.200 0.081 0.000 1.062 66 S CB 0.247 63.480 63.200 0.055 0.000 0.978 66 S HN 0.517 nan 8.310 nan 0.000 0.489 67 I N 3.424 124.053 120.570 0.099 0.000 2.498 67 I HA 0.431 4.600 4.170 -0.002 0.000 0.290 67 I C -0.739 175.429 176.117 0.085 0.000 1.032 67 I CA -0.557 60.797 61.300 0.089 0.000 1.073 67 I CB 1.680 39.729 38.000 0.081 0.000 1.251 67 I HN 0.438 nan 8.210 nan 0.000 0.426 68 I N 5.236 125.851 120.570 0.075 0.000 2.306 68 I HA 0.305 4.473 4.170 -0.002 0.000 0.288 68 I C 0.944 177.114 176.117 0.089 0.000 1.036 68 I CA -0.093 61.251 61.300 0.074 0.000 1.221 68 I CB 1.120 39.149 38.000 0.049 0.000 1.385 68 I HN 0.683 nan 8.210 nan 0.000 0.472 69 G N 4.500 113.376 108.800 0.126 0.000 2.562 69 G HA2 0.009 3.968 3.960 -0.002 0.000 0.275 69 G HA3 0.009 3.968 3.960 -0.002 0.000 0.275 69 G C 1.100 176.076 174.900 0.127 0.000 1.196 69 G CA -0.533 44.653 45.100 0.144 0.000 0.908 69 G HN 0.772 nan 8.290 nan 0.000 0.524 70 N N 0.110 118.881 118.700 0.120 0.000 2.247 70 N HA -0.161 4.577 4.740 -0.002 0.000 0.189 70 N C 1.932 177.514 175.510 0.120 0.000 1.009 70 N CA 1.668 54.779 53.050 0.102 0.000 0.872 70 N CB -0.496 38.047 38.487 0.095 0.000 0.980 70 N HN 0.526 nan 8.380 nan 0.000 0.436 71 G N 1.010 109.910 108.800 0.166 0.000 2.443 71 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.219 71 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.219 71 G C 0.660 175.681 174.900 0.202 0.000 1.131 71 G CA 0.222 45.447 45.100 0.207 0.000 0.775 71 G HN 0.236 nan 8.290 nan 0.000 0.547 72 V N 1.572 121.566 119.914 0.132 0.000 2.637 72 V HA 0.237 4.356 4.120 -0.002 0.000 0.296 72 V C 0.582 176.669 176.094 -0.012 0.000 1.046 72 V CA -0.723 61.623 62.300 0.076 0.000 1.066 72 V CB 1.289 33.144 31.823 0.054 0.000 0.968 72 V HN 0.226 nan 8.190 nan 0.000 0.483 73 V N 4.506 124.351 119.914 -0.115 0.000 2.368 73 V HA 0.507 4.626 4.120 -0.002 0.000 0.266 73 V C -0.238 175.788 176.094 -0.113 0.000 1.045 73 V CA -0.479 61.670 62.300 -0.251 0.000 0.899 73 V CB 0.884 32.360 31.823 -0.578 0.000 1.006 73 V HN 0.714 nan 8.190 nan 0.000 0.470 74 L N 4.915 126.087 121.223 -0.084 0.000 2.260 74 L HA 0.479 4.818 4.340 -0.002 0.000 0.289 74 L C 0.692 177.520 176.870 -0.069 0.000 1.057 74 L CA 0.085 54.892 54.840 -0.056 0.000 0.811 74 L CB 1.497 43.532 42.059 -0.040 0.000 1.184 74 L HN 0.889 nan 8.230 nan 0.000 0.429 75 S N 6.471 122.107 115.700 -0.105 0.000 2.399 75 S HA 0.342 4.811 4.470 -0.002 0.000 0.301 75 S C -1.608 172.896 174.600 -0.159 0.000 1.093 75 S CA -1.464 56.643 58.200 -0.155 0.000 1.077 75 S CB 1.037 64.022 63.200 -0.358 0.000 0.980 75 S HN 0.498 nan 8.310 nan 0.000 0.494 76 P HA -0.109 nan 4.420 nan 0.000 0.216 76 P C 1.392 178.633 177.300 -0.098 0.000 1.153 76 P CA 1.463 64.511 63.100 -0.086 0.000 0.858 76 P CB 0.074 31.734 31.700 -0.068 0.000 0.789 77 A N -0.176 122.580 122.820 -0.107 0.000 1.902 77 A HA -0.125 4.194 4.320 -0.002 0.000 0.217 77 A C 2.319 179.820 177.584 -0.138 0.000 1.181 77 A CA 2.203 54.179 52.037 -0.102 0.000 0.623 77 A CB -1.573 17.377 19.000 -0.084 0.000 0.818 77 A HN 0.212 nan 8.150 nan 0.000 0.443 78 A N -0.590 122.083 122.820 -0.244 0.000 1.897 78 A HA 0.082 4.401 4.320 -0.002 0.000 0.215 78 A C 2.113 179.596 177.584 -0.168 0.000 1.181 78 A CA 1.535 53.398 52.037 -0.290 0.000 0.620 78 A CB -0.647 17.942 19.000 -0.686 0.000 0.821 78 A HN 0.718 nan 8.150 nan 0.000 0.443 79 L N -0.558 120.575 121.223 -0.150 0.000 1.971 79 L HA -0.217 4.122 4.340 -0.002 0.000 0.215 79 L C 2.341 179.178 176.870 -0.055 0.000 1.072 79 L CA 2.377 57.168 54.840 -0.081 0.000 0.758 79 L CB -0.523 41.494 42.059 -0.069 0.000 0.889 79 L HN 0.312 nan 8.230 nan 0.000 0.433 80 M N -0.345 119.220 119.600 -0.059 0.000 2.108 80 M HA -0.230 4.249 4.480 -0.002 0.000 0.261 80 M C 2.317 178.597 176.300 -0.033 0.000 1.066 80 M CA 1.966 57.241 55.300 -0.041 0.000 1.107 80 M CB -1.291 31.283 32.600 -0.044 0.000 1.356 80 M HN 0.418 nan 8.290 nan 0.000 0.406 81 K N 0.726 121.100 120.400 -0.043 0.000 2.026 81 K HA -0.170 4.149 4.320 -0.002 0.000 0.208 81 K C 1.758 178.351 176.600 -0.011 0.000 1.048 81 K CA 1.648 57.918 56.287 -0.029 0.000 0.929 81 K CB -0.008 32.468 32.500 -0.040 0.000 0.713 81 K HN 0.384 nan 8.250 nan 0.000 0.439 82 E N 0.274 120.470 120.200 -0.007 0.000 2.106 82 E HA -0.166 4.183 4.350 -0.002 0.000 0.192 82 E C 2.147 178.753 176.600 0.011 0.000 0.984 82 E CA 1.389 57.800 56.400 0.019 0.000 0.806 82 E CB -0.088 29.634 29.700 0.036 0.000 0.750 82 E HN 0.401 nan 8.360 nan 0.000 0.458 83 M N 0.797 120.396 119.600 -0.001 0.000 2.117 83 M HA -0.167 4.312 4.480 -0.002 0.000 0.262 83 M C 2.446 178.747 176.300 0.001 0.000 1.065 83 M CA 1.227 56.527 55.300 -0.001 0.000 1.114 83 M CB -0.265 32.331 32.600 -0.006 0.000 1.361 83 M HN -0.065 nan 8.290 nan 0.000 0.408 84 K N 1.118 121.516 120.400 -0.002 0.000 2.026 84 K HA -0.168 4.151 4.320 -0.002 0.000 0.208 84 K C 1.602 178.204 176.600 0.004 0.000 1.048 84 K CA 1.753 58.039 56.287 -0.001 0.000 0.929 84 K CB -0.206 32.292 32.500 -0.004 0.000 0.713 84 K HN 0.423 nan 8.250 nan 0.000 0.439 85 E N 0.606 120.811 120.200 0.008 0.000 2.058 85 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 85 E C 2.180 178.788 176.600 0.013 0.000 0.997 85 E CA 1.445 57.853 56.400 0.013 0.000 0.801 85 E CB -0.132 29.581 29.700 0.022 0.000 0.746 85 E HN 0.260 nan 8.360 nan 0.000 0.450 86 L N 0.813 122.044 121.223 0.014 0.000 2.141 86 L HA -0.152 4.186 4.340 -0.002 0.000 0.209 86 L C 2.312 179.187 176.870 0.009 0.000 1.094 86 L CA 0.996 55.843 54.840 0.012 0.000 0.763 86 L CB -0.382 41.685 42.059 0.013 0.000 0.908 86 L HN 0.123 nan 8.230 nan 0.000 0.437 87 E N 0.234 120.438 120.200 0.006 0.000 2.051 87 E HA -0.216 4.132 4.350 -0.002 0.000 0.192 87 E C 1.630 178.232 176.600 0.004 0.000 0.991 87 E CA 1.235 57.638 56.400 0.004 0.000 0.799 87 E CB -0.111 29.590 29.700 0.002 0.000 0.748 87 E HN 0.440 nan 8.360 nan 0.000 0.449 88 D N 0.464 120.867 120.400 0.005 0.000 2.265 88 D HA -0.129 4.510 4.640 -0.002 0.000 0.208 88 D C 1.071 177.374 176.300 0.005 0.000 0.977 88 D CA 0.948 54.951 54.000 0.004 0.000 0.871 88 D CB -0.089 40.714 40.800 0.005 0.000 0.925 88 D HN 0.091 nan 8.370 nan 0.000 0.485 89 R N -0.570 119.934 120.500 0.007 0.000 2.480 89 R HA 0.298 4.636 4.340 -0.002 0.000 0.277 89 R C 1.085 177.389 176.300 0.006 0.000 1.008 89 R CA 0.306 56.410 56.100 0.007 0.000 1.090 89 R CB 0.404 30.710 30.300 0.010 0.000 1.234 89 R HN 0.035 nan 8.270 nan 0.000 0.549 90 G N 1.428 110.231 108.800 0.004 0.000 2.155 90 G HA2 -0.283 3.675 3.960 -0.002 0.000 0.257 90 G HA3 -0.283 3.675 3.960 -0.002 0.000 0.257 90 G C 0.137 175.039 174.900 0.003 0.000 0.983 90 G CA -0.103 44.999 45.100 0.003 0.000 0.676 90 G HN 0.333 nan 8.290 nan 0.000 0.528 91 I N 2.277 122.850 120.570 0.004 0.000 2.307 91 I HA 0.262 4.430 4.170 -0.002 0.000 0.287 91 I C -1.718 174.401 176.117 0.004 0.000 1.054 91 I CA -2.313 58.989 61.300 0.004 0.000 1.218 91 I CB 1.500 39.505 38.000 0.007 0.000 1.398 91 I HN -0.112 nan 8.210 nan 0.000 0.475 92 P HA 0.049 nan 4.420 nan 0.000 0.241 92 P C 1.172 178.474 177.300 0.004 0.000 1.760 92 P CA 0.021 63.122 63.100 0.002 0.000 1.081 92 P CB 0.462 32.162 31.700 -0.000 0.000 1.975 93 V N 3.787 123.705 119.914 0.005 0.000 2.250 93 V HA -0.321 3.798 4.120 -0.002 0.000 0.250 93 V C 2.616 178.716 176.094 0.009 0.000 1.060 93 V CA 2.165 64.469 62.300 0.008 0.000 1.030 93 V CB -1.109 30.718 31.823 0.008 0.000 0.643 93 V HN 0.396 nan 8.190 nan 0.000 0.445 94 R N -0.017 120.487 120.500 0.007 0.000 2.170 94 R HA -0.209 4.130 4.340 -0.002 0.000 0.242 94 R C 2.146 178.453 176.300 0.010 0.000 1.145 94 R CA 1.804 57.909 56.100 0.008 0.000 0.984 94 R CB -0.350 29.953 30.300 0.005 0.000 0.869 94 R HN 0.699 nan 8.270 nan 0.000 0.455 95 E N -0.151 120.053 120.200 0.008 0.000 2.170 95 E HA -0.057 4.291 4.350 -0.002 0.000 0.191 95 E C 1.827 178.433 176.600 0.010 0.000 0.981 95 E CA 0.585 56.989 56.400 0.007 0.000 0.830 95 E CB 0.154 29.854 29.700 0.001 0.000 0.775 95 E HN 0.351 nan 8.360 nan 0.000 0.470 96 R N 0.154 120.660 120.500 0.011 0.000 2.237 96 R HA 0.155 4.493 4.340 -0.002 0.000 0.195 96 R C 0.452 176.770 176.300 0.029 0.000 0.956 96 R CA -0.104 56.005 56.100 0.014 0.000 1.029 96 R CB 0.198 30.503 30.300 0.008 0.000 0.972 96 R HN 0.011 nan 8.270 nan 0.000 0.493 97 L N 1.616 122.857 121.223 0.030 0.000 2.312 97 L HA 0.389 4.728 4.340 -0.002 0.000 0.281 97 L C -0.888 176.010 176.870 0.046 0.000 1.070 97 L CA -0.138 54.725 54.840 0.039 0.000 0.805 97 L CB 1.000 43.077 42.059 0.030 0.000 1.174 97 L HN -0.074 nan 8.230 nan 0.000 0.434 98 L N 5.517 126.776 121.223 0.059 0.000 2.354 98 L HA 0.685 5.024 4.340 -0.002 0.000 0.264 98 L C -1.195 175.710 176.870 0.059 0.000 1.008 98 L CA -1.030 53.847 54.840 0.061 0.000 0.819 98 L CB 2.077 44.181 42.059 0.075 0.000 1.339 98 L HN 0.605 nan 8.230 nan 0.000 0.420 99 L N -0.959 120.299 121.223 0.058 0.000 2.465 99 L HA 0.647 4.985 4.340 -0.002 0.000 0.257 99 L C -0.420 176.490 176.870 0.068 0.000 0.988 99 L CA -0.529 54.346 54.840 0.058 0.000 0.827 99 L CB 1.909 43.994 42.059 0.043 0.000 1.397 99 L HN 0.385 nan 8.230 nan 0.000 0.410 100 S N 0.231 115.970 115.700 0.066 0.000 2.499 100 S HA 0.187 4.656 4.470 -0.002 0.000 0.275 100 S C 1.037 175.678 174.600 0.068 0.000 1.257 100 S CA 0.162 58.406 58.200 0.074 0.000 1.050 100 S CB 0.490 63.735 63.200 0.075 0.000 0.937 100 S HN 0.950 nan 8.310 nan 0.000 0.490 101 E N 4.135 124.395 120.200 0.100 0.000 2.401 101 E HA -0.093 4.255 4.350 -0.002 0.000 0.199 101 E C 1.245 177.849 176.600 0.008 0.000 1.023 101 E CA 1.056 57.503 56.400 0.078 0.000 0.859 101 E CB -0.153 29.703 29.700 0.260 0.000 0.780 101 E HN 0.629 nan 8.360 nan 0.000 0.523 102 A N 0.677 123.522 122.820 0.040 0.000 2.251 102 A HA 0.145 4.463 4.320 -0.002 0.000 0.209 102 A C 0.712 178.311 177.584 0.025 0.000 1.187 102 A CA -0.309 51.748 52.037 0.033 0.000 0.823 102 A CB -0.224 18.810 19.000 0.056 0.000 0.846 102 A HN 0.363 nan 8.150 nan 0.000 0.486 103 C N 1.714 121.023 119.300 0.014 0.000 2.576 103 C HA 0.394 4.853 4.460 -0.002 0.000 0.401 103 C C -2.142 172.834 174.990 -0.023 0.000 1.314 103 C CA -1.045 57.974 59.018 0.001 0.000 1.855 103 C CB 0.143 27.882 27.740 -0.001 0.000 2.537 103 C HN 0.368 nan 8.230 nan 0.000 0.578 104 P HA 0.270 nan 4.420 nan 0.000 0.272 104 P C -0.761 176.502 177.300 -0.062 0.000 1.230 104 P CA -0.025 63.043 63.100 -0.053 0.000 0.788 104 P CB 0.416 32.039 31.700 -0.128 0.000 0.949 105 L N 2.306 123.525 121.223 -0.006 0.000 2.309 105 L HA 0.459 4.798 4.340 -0.002 0.000 0.282 105 L C 0.257 177.130 176.870 0.004 0.000 1.036 105 L CA -0.642 54.207 54.840 0.015 0.000 0.806 105 L CB 0.777 42.897 42.059 0.102 0.000 1.220 105 L HN 0.212 nan 8.230 nan 0.000 0.429 106 I N 4.263 124.818 120.570 -0.026 0.000 2.331 106 I HA 0.369 4.538 4.170 -0.002 0.000 0.292 106 I C -0.257 175.915 176.117 0.092 0.000 0.998 106 I CA -0.214 61.095 61.300 0.015 0.000 1.267 106 I CB 1.133 39.128 38.000 -0.007 0.000 1.386 106 I HN 0.407 nan 8.210 nan 0.000 0.476 107 L N 4.656 125.945 121.223 0.110 0.000 2.279 107 L HA 0.415 4.754 4.340 -0.002 0.000 0.262 107 L C 1.057 177.718 176.870 -0.349 0.000 1.019 107 L CA -0.809 53.888 54.840 -0.238 0.000 0.823 107 L CB 1.338 43.178 42.059 -0.365 0.000 1.358 107 L HN 0.478 nan 8.230 nan 0.000 0.432 108 D N 0.109 120.400 120.400 -0.183 0.000 2.172 108 D HA -0.237 4.402 4.640 -0.002 0.000 0.196 108 D C 1.806 178.062 176.300 -0.075 0.000 0.999 108 D CA 2.139 56.091 54.000 -0.080 0.000 0.856 108 D CB 0.064 40.870 40.800 0.011 0.000 0.934 108 D HN 0.642 nan 8.370 nan 0.000 0.453 109 Y N -0.637 119.600 120.300 -0.105 0.000 2.333 109 Y HA -0.099 4.450 4.550 -0.002 0.000 0.290 109 Y C 2.067 177.871 175.900 -0.160 0.000 1.144 109 Y CA 1.128 59.147 58.100 -0.135 0.000 1.228 109 Y CB -1.283 37.082 38.460 -0.157 0.000 0.985 109 Y HN 0.153 nan 8.280 nan 0.000 0.542 110 H N -0.243 118.644 119.070 -0.305 0.000 2.423 110 H HA -0.072 4.483 4.556 -0.002 0.000 0.297 110 H C 2.048 177.309 175.328 -0.111 0.000 1.075 110 H CA 1.328 57.241 56.048 -0.225 0.000 1.342 110 H CB 0.119 29.695 29.762 -0.310 0.000 1.395 110 H HN 0.300 nan 8.280 nan 0.000 0.530 111 V N 0.474 120.398 119.914 0.017 0.000 2.488 111 V HA -0.148 3.971 4.120 -0.002 0.000 0.246 111 V C 2.537 178.630 176.094 -0.001 0.000 1.046 111 V CA 1.260 63.562 62.300 0.004 0.000 1.053 111 V CB -0.649 31.175 31.823 0.002 0.000 0.679 111 V HN 0.519 nan 8.190 nan 0.000 0.458 112 A N 0.518 123.347 122.820 0.015 0.000 1.877 112 A HA -0.157 4.161 4.320 -0.002 0.000 0.216 112 A C 2.199 179.777 177.584 -0.011 0.000 1.186 112 A CA 1.905 53.952 52.037 0.017 0.000 0.620 112 A CB -0.570 18.468 19.000 0.062 0.000 0.822 112 A HN 0.491 nan 8.150 nan 0.000 0.443 113 L N -0.533 120.701 121.223 0.019 0.000 1.994 113 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 113 L C 2.481 179.320 176.870 -0.052 0.000 1.071 113 L CA 1.644 56.488 54.840 0.006 0.000 0.745 113 L CB -0.778 41.326 42.059 0.075 0.000 0.892 113 L HN 0.360 nan 8.230 nan 0.000 0.431 114 D N 0.605 120.993 120.400 -0.019 0.000 2.127 114 D HA -0.233 4.406 4.640 -0.002 0.000 0.190 114 D C 1.857 178.113 176.300 -0.074 0.000 1.000 114 D CA 1.910 55.889 54.000 -0.034 0.000 0.839 114 D CB -0.265 40.519 40.800 -0.026 0.000 0.955 114 D HN 0.361 nan 8.370 nan 0.000 0.446 115 N N -0.067 118.588 118.700 -0.075 0.000 2.036 115 N HA -0.215 4.524 4.740 -0.002 0.000 0.195 115 N C 1.924 177.338 175.510 -0.161 0.000 1.037 115 N CA 1.332 54.329 53.050 -0.089 0.000 0.855 115 N CB -0.186 38.263 38.487 -0.063 0.000 1.033 115 N HN 0.198 nan 8.380 nan 0.000 0.423 116 A N 2.339 125.005 122.820 -0.258 0.000 1.859 116 A HA -0.221 4.097 4.320 -0.002 0.000 0.218 116 A C 2.131 179.352 177.584 -0.605 0.000 1.209 116 A CA 1.587 53.286 52.037 -0.563 0.000 0.639 116 A CB -0.675 17.774 19.000 -0.918 0.000 0.835 116 A HN 0.276 nan 8.150 nan 0.000 0.450 117 R N -0.899 119.324 120.500 -0.463 0.000 2.091 117 R HA -0.178 4.161 4.340 -0.002 0.000 0.238 117 R C 2.139 178.386 176.300 -0.088 0.000 1.136 117 R CA 1.552 57.539 56.100 -0.188 0.000 0.959 117 R CB -0.446 29.832 30.300 -0.037 0.000 0.856 117 R HN 0.627 nan 8.270 nan 0.000 0.437 118 E N 1.237 121.382 120.200 -0.093 0.000 2.110 118 E HA -0.158 4.190 4.350 -0.002 0.000 0.193 118 E C 1.793 178.370 176.600 -0.039 0.000 0.988 118 E CA 1.464 57.835 56.400 -0.048 0.000 0.804 118 E CB 0.064 29.737 29.700 -0.044 0.000 0.745 118 E HN 0.165 nan 8.360 nan 0.000 0.458 119 K N -0.642 119.716 120.400 -0.069 0.000 2.031 119 K HA -0.015 4.304 4.320 -0.002 0.000 0.205 119 K C 2.055 178.652 176.600 -0.004 0.000 1.049 119 K CA 1.031 57.294 56.287 -0.039 0.000 0.939 119 K CB -0.262 32.205 32.500 -0.055 0.000 0.717 119 K HN 0.168 nan 8.250 nan 0.000 0.438 120 A N 1.512 124.336 122.820 0.006 0.000 1.958 120 A HA -0.248 4.071 4.320 -0.002 0.000 0.221 120 A C 1.921 179.553 177.584 0.080 0.000 1.178 120 A CA 1.772 53.867 52.037 0.097 0.000 0.642 120 A CB -0.571 18.570 19.000 0.236 0.000 0.816 120 A HN 0.311 nan 8.150 nan 0.000 0.453 121 R N -1.063 119.470 120.500 0.055 0.000 2.280 121 R HA 0.149 4.488 4.340 -0.002 0.000 0.207 121 R C 1.683 178.010 176.300 0.045 0.000 1.043 121 R CA 0.406 56.537 56.100 0.051 0.000 1.006 121 R CB -0.538 29.785 30.300 0.040 0.000 0.885 121 R HN 0.687 nan 8.270 nan 0.000 0.467 122 G N 0.835 109.656 108.800 0.034 0.000 2.622 122 G HA2 -0.465 3.494 3.960 -0.002 0.000 0.307 122 G HA3 -0.465 3.494 3.960 -0.002 0.000 0.307 122 G C 0.903 175.819 174.900 0.027 0.000 1.226 122 G CA 0.574 45.691 45.100 0.027 0.000 0.997 122 G HN 0.394 nan 8.290 nan 0.000 0.551 123 A N -0.305 122.531 122.820 0.027 0.000 2.067 123 A HA 0.179 4.497 4.320 -0.002 0.000 0.219 123 A C 1.906 179.514 177.584 0.039 0.000 1.158 123 A CA 2.152 54.203 52.037 0.023 0.000 0.661 123 A CB -0.230 18.779 19.000 0.016 0.000 0.801 123 A HN 0.569 nan 8.150 nan 0.000 0.452 124 K N 0.635 121.074 120.400 0.065 0.000 2.708 124 K HA 0.381 4.699 4.320 -0.002 0.000 0.219 124 K C 0.225 176.917 176.600 0.154 0.000 1.068 124 K CA 0.006 56.367 56.287 0.122 0.000 1.212 124 K CB 0.029 32.603 32.500 0.124 0.000 0.978 124 K HN 0.424 nan 8.250 nan 0.000 0.475 125 A N 0.770 123.651 122.820 0.102 0.000 2.462 125 A HA 0.114 4.432 4.320 -0.002 0.000 0.243 125 A C 1.182 178.867 177.584 0.167 0.000 1.076 125 A CA -0.221 51.870 52.037 0.090 0.000 0.773 125 A CB 0.066 19.091 19.000 0.041 0.000 1.010 125 A HN 0.365 nan 8.150 nan 0.000 0.493 126 I N 1.467 122.120 120.570 0.138 0.000 2.361 126 I HA -0.064 4.104 4.170 -0.002 0.000 0.251 126 I C 1.788 177.981 176.117 0.127 0.000 1.133 126 I CA 1.561 62.974 61.300 0.190 0.000 1.413 126 I CB -0.287 37.728 38.000 0.025 0.000 1.073 126 I HN 1.003 nan 8.210 nan 0.000 0.424 127 G N 1.887 110.719 108.800 0.053 0.000 2.165 127 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.226 127 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.226 127 G C 0.405 175.309 174.900 0.007 0.000 1.035 127 G CA 0.212 45.322 45.100 0.015 0.000 0.744 127 G HN 0.472 nan 8.290 nan 0.000 0.501 128 T N -2.068 112.488 114.554 0.003 0.000 2.903 128 T HA 0.419 4.768 4.350 -0.002 0.000 0.314 128 T C 1.876 176.561 174.700 -0.024 0.000 1.078 128 T CA 1.062 63.156 62.100 -0.010 0.000 1.114 128 T CB 1.124 69.982 68.868 -0.018 0.000 0.987 128 T HN 1.380 nan 8.240 nan 0.000 0.548 129 T N -1.338 113.195 114.554 -0.035 0.000 3.219 129 T HA 0.205 4.554 4.350 -0.002 0.000 0.264 129 T C 1.845 176.500 174.700 -0.074 0.000 1.178 129 T CA 0.415 62.484 62.100 -0.052 0.000 1.057 129 T CB -1.342 67.487 68.868 -0.065 0.000 0.919 129 T HN 1.812 nan 8.240 nan 0.000 0.545 130 G N 1.471 110.232 108.800 -0.066 0.000 2.175 130 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.265 130 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.265 130 G C 0.249 175.093 174.900 -0.093 0.000 0.979 130 G CA 0.109 45.169 45.100 -0.066 0.000 0.663 130 G HN 0.644 nan 8.290 nan 0.000 0.533 131 R N -0.090 120.312 120.500 -0.163 0.000 2.532 131 R HA 0.570 4.908 4.340 -0.002 0.000 0.272 131 R C 1.256 177.459 176.300 -0.162 0.000 1.032 131 R CA -0.599 55.338 56.100 -0.272 0.000 1.089 131 R CB 0.324 30.212 30.300 -0.685 0.000 1.098 131 R HN 0.347 nan 8.270 nan 0.000 0.526 132 G N 1.852 110.597 108.800 -0.092 0.000 3.374 132 G HA2 0.033 3.991 3.960 -0.002 0.000 0.252 132 G HA3 0.033 3.991 3.960 -0.002 0.000 0.252 132 G C 1.167 176.008 174.900 -0.099 0.000 1.326 132 G CA -0.299 44.772 45.100 -0.049 0.000 1.133 132 G HN 0.375 nan 8.290 nan 0.000 0.528 133 I N 1.851 122.360 120.570 -0.102 0.000 2.087 133 I HA -0.196 3.973 4.170 -0.002 0.000 0.240 133 I C 2.877 179.013 176.117 0.031 0.000 1.054 133 I CA 1.707 62.973 61.300 -0.058 0.000 1.311 133 I CB -1.555 36.456 38.000 0.018 0.000 1.024 133 I HN 0.259 nan 8.210 nan 0.000 0.402 134 G N 2.080 110.920 108.800 0.068 0.000 2.545 134 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.217 134 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.217 134 G C -0.375 174.581 174.900 0.092 0.000 1.218 134 G CA 1.067 46.235 45.100 0.113 0.000 0.787 134 G HN 0.310 nan 8.290 nan 0.000 0.571 135 P HA -0.098 nan 4.420 nan 0.000 0.216 135 P C 2.206 179.457 177.300 -0.082 0.000 1.153 135 P CA 2.194 65.330 63.100 0.061 0.000 0.858 135 P CB -0.199 31.572 31.700 0.118 0.000 0.789 136 A N -2.028 120.537 122.820 -0.424 0.000 1.933 136 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 136 A C 2.089 179.485 177.584 -0.312 0.000 1.175 136 A CA 1.438 53.066 52.037 -0.681 0.000 0.628 136 A CB -1.806 16.724 19.000 -0.783 0.000 0.814 136 A HN 0.188 nan 8.150 nan 0.000 0.444 137 Y N -0.051 120.196 120.300 -0.089 0.000 2.220 137 Y HA -0.150 4.398 4.550 -0.002 0.000 0.291 137 Y C 2.548 178.461 175.900 0.021 0.000 1.129 137 Y CA 1.492 59.581 58.100 -0.019 0.000 1.161 137 Y CB -0.149 38.309 38.460 -0.004 0.000 0.997 137 Y HN 0.407 nan 8.280 nan 0.000 0.522 138 E N 0.266 120.585 120.200 0.199 0.000 2.049 138 E HA -0.262 4.087 4.350 -0.002 0.000 0.198 138 E C 1.607 178.308 176.600 0.168 0.000 1.007 138 E CA 1.722 58.225 56.400 0.172 0.000 0.809 138 E CB -0.233 29.576 29.700 0.180 0.000 0.749 138 E HN 0.424 nan 8.360 nan 0.000 0.450 139 D N 0.316 120.827 120.400 0.185 0.000 2.123 139 D HA -0.189 4.450 4.640 -0.002 0.000 0.196 139 D C 1.760 178.140 176.300 0.134 0.000 0.992 139 D CA 1.216 55.344 54.000 0.214 0.000 0.833 139 D CB -0.182 40.816 40.800 0.330 0.000 0.954 139 D HN 0.115 nan 8.370 nan 0.000 0.455 140 K N 0.639 121.098 120.400 0.099 0.000 1.987 140 K HA -0.157 4.161 4.320 -0.002 0.000 0.216 140 K C 2.036 178.692 176.600 0.093 0.000 1.051 140 K CA 1.339 57.677 56.287 0.085 0.000 0.942 140 K CB -0.579 31.977 32.500 0.093 0.000 0.722 140 K HN -0.055 nan 8.250 nan 0.000 0.444 141 V N 1.428 121.410 119.914 0.114 0.000 2.380 141 V HA -0.274 3.844 4.120 -0.002 0.000 0.251 141 V C 2.423 178.554 176.094 0.062 0.000 1.063 141 V CA 2.143 64.496 62.300 0.088 0.000 1.055 141 V CB -0.669 31.212 31.823 0.097 0.000 0.657 141 V HN 0.613 nan 8.190 nan 0.000 0.455 142 A N -0.950 121.911 122.820 0.068 0.000 2.121 142 A HA -0.122 4.196 4.320 -0.002 0.000 0.218 142 A C 1.477 179.068 177.584 0.012 0.000 1.154 142 A CA 1.112 53.172 52.037 0.038 0.000 0.679 142 A CB -0.300 18.730 19.000 0.050 0.000 0.795 142 A HN 0.636 nan 8.150 nan 0.000 0.458 143 R N -2.493 118.023 120.500 0.027 0.000 3.878 143 R HA -0.207 4.131 4.340 -0.002 0.000 0.330 143 R C 1.021 177.319 176.300 -0.004 0.000 1.186 143 R CA 1.442 57.550 56.100 0.014 0.000 0.885 143 R CB -2.306 27.994 30.300 0.001 0.000 1.377 143 R HN 0.832 nan 8.270 nan 0.000 0.523 144 R N -0.862 119.641 120.500 0.005 0.000 2.373 144 R HA 0.242 4.580 4.340 -0.002 0.000 0.221 144 R C 0.921 177.259 176.300 0.063 0.000 0.893 144 R CA 0.408 56.497 56.100 -0.019 0.000 1.049 144 R CB 0.569 30.807 30.300 -0.103 0.000 1.119 144 R HN 0.110 nan 8.270 nan 0.000 0.535 145 G N 1.412 110.279 108.800 0.111 0.000 2.606 145 G HA2 0.385 4.344 3.960 -0.002 0.000 0.252 145 G HA3 0.385 4.344 3.960 -0.002 0.000 0.252 145 G C -0.819 174.156 174.900 0.125 0.000 1.206 145 G CA -0.523 44.677 45.100 0.168 0.000 0.861 145 G HN -0.027 nan 8.290 nan 0.000 0.561 146 L N 0.086 121.409 121.223 0.167 0.000 2.360 146 L HA 0.618 4.957 4.340 -0.002 0.000 0.271 146 L C 0.859 177.800 176.870 0.118 0.000 1.057 146 L CA -0.282 54.650 54.840 0.154 0.000 0.803 146 L CB 1.594 43.794 42.059 0.235 0.000 1.207 146 L HN 0.599 nan 8.230 nan 0.000 0.445 147 R N 0.758 121.305 120.500 0.079 0.000 2.855 147 R HA 0.443 4.781 4.340 -0.002 0.000 0.266 147 R C 0.651 176.911 176.300 -0.067 0.000 1.034 147 R CA -0.989 55.114 56.100 0.004 0.000 0.944 147 R CB 1.291 31.579 30.300 -0.019 0.000 1.219 147 R HN 0.244 nan 8.270 nan 0.000 0.474 148 V N 1.182 121.029 119.914 -0.111 0.000 2.370 148 V HA -0.259 3.860 4.120 -0.002 0.000 0.252 148 V C 2.221 178.007 176.094 -0.512 0.000 1.068 148 V CA 2.614 64.794 62.300 -0.200 0.000 1.061 148 V CB -0.802 30.954 31.823 -0.112 0.000 0.656 148 V HN 1.106 nan 8.190 nan 0.000 0.455 149 G N -0.603 107.830 108.800 -0.612 0.000 2.450 149 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.220 149 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.220 149 G C 1.221 175.579 174.900 -0.903 0.000 1.130 149 G CA 0.936 45.298 45.100 -1.230 0.000 0.760 149 G HN 0.526 nan 8.290 nan 0.000 0.557 150 D N 0.468 120.678 120.400 -0.317 0.000 2.263 150 D HA -0.048 4.591 4.640 -0.002 0.000 0.208 150 D C 2.423 178.756 176.300 0.056 0.000 0.971 150 D CA 0.408 54.406 54.000 -0.004 0.000 0.867 150 D CB -0.002 40.930 40.800 0.220 0.000 0.929 150 D HN 0.336 nan 8.370 nan 0.000 0.492 151 L N -0.230 120.874 121.223 -0.198 0.000 2.465 151 L HA 0.012 4.350 4.340 -0.002 0.000 0.224 151 L C 1.987 178.883 176.870 0.044 0.000 1.145 151 L CA 0.155 54.857 54.840 -0.231 0.000 0.834 151 L CB -0.432 41.431 42.059 -0.326 0.000 0.944 151 L HN -0.016 nan 8.230 nan 0.000 0.451 152 F N -0.182 119.775 119.950 0.011 0.000 2.583 152 F HA -0.129 4.396 4.527 -0.002 0.000 0.297 152 F C 0.868 176.687 175.800 0.031 0.000 1.131 152 F CA 0.232 58.242 58.000 0.017 0.000 1.467 152 F CB 0.144 39.162 39.000 0.030 0.000 1.097 152 F HN 0.146 nan 8.300 nan 0.000 0.586 153 D N -0.028 120.510 120.400 0.229 0.000 2.319 153 D HA 0.085 4.724 4.640 -0.002 0.000 0.237 153 D C 0.314 176.715 176.300 0.169 0.000 1.353 153 D CA -0.249 53.852 54.000 0.168 0.000 0.992 153 D CB 0.918 41.814 40.800 0.161 0.000 1.368 153 D HN -0.007 nan 8.370 nan 0.000 0.564 154 K N 1.411 121.891 120.400 0.134 0.000 2.074 154 K HA -0.165 4.154 4.320 -0.002 0.000 0.209 154 K C 1.531 178.248 176.600 0.195 0.000 1.048 154 K CA 1.196 57.574 56.287 0.152 0.000 0.926 154 K CB 0.382 32.935 32.500 0.088 0.000 0.713 154 K HN 0.493 nan 8.250 nan 0.000 0.444 155 E N 0.068 120.353 120.200 0.141 0.000 2.012 155 E HA -0.203 4.145 4.350 -0.002 0.000 0.197 155 E C 2.260 178.940 176.600 0.133 0.000 1.007 155 E CA 2.113 58.587 56.400 0.123 0.000 0.816 155 E CB -0.309 29.444 29.700 0.089 0.000 0.762 155 E HN 0.495 nan 8.360 nan 0.000 0.451 156 T N -0.453 114.177 114.554 0.126 0.000 2.803 156 T HA -0.207 4.142 4.350 -0.002 0.000 0.269 156 T C 1.787 176.556 174.700 0.114 0.000 1.052 156 T CA 1.114 63.276 62.100 0.103 0.000 1.136 156 T CB -0.558 68.366 68.868 0.093 0.000 0.864 156 T HN 0.147 nan 8.240 nan 0.000 0.467 157 F N 2.700 122.686 119.950 0.059 0.000 2.126 157 F HA 0.099 4.625 4.527 -0.002 0.000 0.299 157 F C 2.617 178.475 175.800 0.097 0.000 1.096 157 F CA 0.997 59.035 58.000 0.063 0.000 1.255 157 F CB -0.802 38.227 39.000 0.048 0.000 0.997 157 F HN 0.272 nan 8.300 nan 0.000 0.479 158 A N 0.055 122.967 122.820 0.153 0.000 1.898 158 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 158 A C 2.108 179.746 177.584 0.089 0.000 1.181 158 A CA 1.645 53.779 52.037 0.161 0.000 0.620 158 A CB -0.841 18.308 19.000 0.247 0.000 0.819 158 A HN 0.544 nan 8.150 nan 0.000 0.442 159 E N 0.104 120.329 120.200 0.043 0.000 2.021 159 E HA -0.254 4.095 4.350 -0.002 0.000 0.200 159 E C 2.082 178.641 176.600 -0.068 0.000 1.015 159 E CA 1.737 58.131 56.400 -0.010 0.000 0.824 159 E CB -0.264 29.437 29.700 0.002 0.000 0.762 159 E HN 0.587 nan 8.360 nan 0.000 0.454 160 K N 0.438 120.778 120.400 -0.101 0.000 2.063 160 K HA -0.175 4.144 4.320 -0.002 0.000 0.208 160 K C 2.220 178.699 176.600 -0.202 0.000 1.048 160 K CA 0.905 57.105 56.287 -0.146 0.000 0.928 160 K CB -0.217 32.196 32.500 -0.146 0.000 0.713 160 K HN 0.015 nan 8.250 nan 0.000 0.442 161 L N 1.865 122.895 121.223 -0.321 0.000 2.046 161 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 161 L C 2.193 179.062 176.870 -0.000 0.000 1.077 161 L CA 1.785 56.483 54.840 -0.237 0.000 0.747 161 L CB -0.319 41.507 42.059 -0.389 0.000 0.896 161 L HN 0.026 nan 8.230 nan 0.000 0.432 162 K N -0.532 119.868 120.400 0.000 0.000 2.063 162 K HA -0.209 4.110 4.320 -0.002 0.000 0.208 162 K C 1.874 178.340 176.600 -0.224 0.000 1.048 162 K CA 1.897 57.999 56.287 -0.308 0.000 0.928 162 K CB -0.080 32.129 32.500 -0.484 0.000 0.713 162 K HN 0.537 nan 8.250 nan 0.000 0.442 163 E N 0.108 120.212 120.200 -0.159 0.000 2.028 163 E HA -0.184 4.165 4.350 -0.002 0.000 0.191 163 E C 2.099 178.622 176.600 -0.127 0.000 0.988 163 E CA 1.295 57.615 56.400 -0.132 0.000 0.799 163 E CB -0.365 29.263 29.700 -0.120 0.000 0.755 163 E HN 0.141 nan 8.360 nan 0.000 0.447 164 V N 1.655 121.484 119.914 -0.141 0.000 2.252 164 V HA -0.312 3.807 4.120 -0.002 0.000 0.249 164 V C 2.258 178.206 176.094 -0.244 0.000 1.056 164 V CA 1.920 64.118 62.300 -0.170 0.000 1.022 164 V CB -0.283 31.500 31.823 -0.068 0.000 0.641 164 V HN 0.294 nan 8.190 nan 0.000 0.445 165 M N -0.919 118.508 119.600 -0.290 0.000 2.159 165 M HA -0.208 4.271 4.480 -0.002 0.000 0.263 165 M C 2.121 178.340 176.300 -0.134 0.000 1.063 165 M CA 2.272 57.381 55.300 -0.319 0.000 1.110 165 M CB -0.565 31.938 32.600 -0.161 0.000 1.374 165 M HN 0.443 nan 8.290 nan 0.000 0.411 166 E N -0.018 120.119 120.200 -0.105 0.000 2.033 166 E HA -0.264 4.084 4.350 -0.002 0.000 0.199 166 E C 1.834 178.431 176.600 -0.005 0.000 1.011 166 E CA 1.912 58.281 56.400 -0.052 0.000 0.815 166 E CB -0.271 29.389 29.700 -0.068 0.000 0.755 166 E HN 0.453 nan 8.360 nan 0.000 0.451 167 Y N 0.716 120.913 120.300 -0.172 0.000 2.069 167 Y HA -0.325 4.223 4.550 -0.002 0.000 0.278 167 Y C 2.022 177.835 175.900 -0.144 0.000 1.175 167 Y CA 2.564 60.533 58.100 -0.218 0.000 1.134 167 Y CB -0.638 37.583 38.460 -0.398 0.000 0.965 167 Y HN 0.235 nan 8.280 nan 0.000 0.498 168 H N -1.014 117.929 119.070 -0.211 0.000 2.428 168 H HA -0.096 4.459 4.556 -0.002 0.000 0.296 168 H C 2.002 177.266 175.328 -0.106 0.000 1.062 168 H CA 0.931 56.835 56.048 -0.239 0.000 1.350 168 H CB -0.035 29.652 29.762 -0.124 0.000 1.403 168 H HN 0.318 nan 8.280 nan 0.000 0.533 169 N N 0.425 119.148 118.700 0.038 0.000 2.188 169 N HA -0.151 4.587 4.740 -0.002 0.000 0.184 169 N C 1.647 177.194 175.510 0.061 0.000 1.018 169 N CA 0.789 53.870 53.050 0.051 0.000 0.858 169 N CB -0.367 38.135 38.487 0.026 0.000 0.989 169 N HN 0.283 nan 8.380 nan 0.000 0.426 170 F N 2.454 122.350 119.950 -0.091 0.000 2.069 170 F HA -0.303 4.222 4.527 -0.002 0.000 0.298 170 F C 2.646 178.397 175.800 -0.081 0.000 1.113 170 F CA 1.948 59.897 58.000 -0.086 0.000 1.214 170 F CB -0.202 38.730 39.000 -0.114 0.000 0.978 170 F HN 0.144 nan 8.300 nan 0.000 0.474 171 Q N 0.445 120.408 119.800 0.272 0.000 2.061 171 Q HA -0.238 4.101 4.340 -0.002 0.000 0.204 171 Q C 2.201 178.283 176.000 0.137 0.000 0.984 171 Q CA 2.329 58.219 55.803 0.146 0.000 0.846 171 Q CB -1.029 27.669 28.738 -0.067 0.000 0.902 171 Q HN 0.523 nan 8.270 nan 0.000 0.421 172 L N 1.056 122.389 121.223 0.183 0.000 2.012 172 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 172 L C 2.720 179.680 176.870 0.150 0.000 1.073 172 L CA 1.559 56.553 54.840 0.258 0.000 0.748 172 L CB -0.593 41.586 42.059 0.199 0.000 0.891 172 L HN 0.394 nan 8.230 nan 0.000 0.431 173 V N -1.608 118.329 119.914 0.039 0.000 2.346 173 V HA -0.131 3.988 4.120 -0.002 0.000 0.244 173 V C 2.087 178.136 176.094 -0.076 0.000 1.037 173 V CA 1.791 64.076 62.300 -0.026 0.000 1.029 173 V CB -0.535 31.244 31.823 -0.075 0.000 0.663 173 V HN 0.434 nan 8.190 nan 0.000 0.454 174 N N -0.914 117.686 118.700 -0.167 0.000 2.216 174 N HA -0.090 4.648 4.740 -0.002 0.000 0.183 174 N C 1.736 177.229 175.510 -0.028 0.000 1.017 174 N CA 2.190 55.131 53.050 -0.183 0.000 0.861 174 N CB -0.267 37.944 38.487 -0.459 0.000 0.986 174 N HN 0.775 nan 8.380 nan 0.000 0.428 175 Y N -0.246 119.975 120.300 -0.132 0.000 2.314 175 Y HA 0.050 4.598 4.550 -0.002 0.000 0.294 175 Y C 1.394 177.165 175.900 -0.215 0.000 1.139 175 Y CA 0.836 58.806 58.100 -0.215 0.000 1.162 175 Y CB -0.191 38.047 38.460 -0.369 0.000 1.121 175 Y HN -0.086 nan 8.280 nan 0.000 0.529 176 Y N 0.954 121.309 120.300 0.091 0.000 2.529 176 Y HA 0.079 4.628 4.550 -0.002 0.000 0.290 176 Y C 0.319 176.195 175.900 -0.042 0.000 1.177 176 Y CA -0.034 58.061 58.100 -0.008 0.000 1.305 176 Y CB 0.193 38.706 38.460 0.088 0.000 1.047 176 Y HN -0.123 nan 8.280 nan 0.000 0.522 177 K N -0.359 120.080 120.400 0.064 0.000 3.148 177 K HA -0.202 4.116 4.320 -0.002 0.000 0.267 177 K C -0.171 176.462 176.600 0.055 0.000 0.996 177 K CA 0.797 57.096 56.287 0.020 0.000 0.737 177 K CB -1.896 30.594 32.500 -0.016 0.000 1.308 177 K HN 0.377 nan 8.250 nan 0.000 0.470 178 A N 0.921 123.799 122.820 0.096 0.000 2.261 178 A HA 0.570 4.889 4.320 -0.002 0.000 0.323 178 A C 0.501 178.118 177.584 0.054 0.000 1.107 178 A CA -0.613 51.475 52.037 0.085 0.000 0.883 178 A CB 0.672 19.752 19.000 0.134 0.000 1.251 178 A HN 0.287 nan 8.150 nan 0.000 0.502 179 E N 0.832 121.057 120.200 0.042 0.000 2.343 179 E HA 0.521 4.869 4.350 -0.002 0.000 0.269 179 E C 0.032 176.659 176.600 0.045 0.000 1.047 179 E CA -0.045 56.375 56.400 0.032 0.000 0.874 179 E CB 1.106 30.821 29.700 0.025 0.000 1.033 179 E HN 0.707 nan 8.360 nan 0.000 0.409 180 A N 2.521 125.363 122.820 0.037 0.000 2.313 180 A HA 0.387 4.706 4.320 -0.002 0.000 0.261 180 A C -0.154 177.466 177.584 0.060 0.000 1.090 180 A CA -0.698 51.368 52.037 0.047 0.000 0.807 180 A CB 0.672 19.691 19.000 0.031 0.000 1.055 180 A HN 0.437 nan 8.150 nan 0.000 0.492 181 V N 1.889 121.851 119.914 0.080 0.000 2.370 181 V HA 0.166 4.285 4.120 -0.002 0.000 0.283 181 V C -0.125 176.031 176.094 0.103 0.000 1.023 181 V CA -0.431 61.927 62.300 0.098 0.000 0.857 181 V CB 1.273 33.183 31.823 0.146 0.000 0.985 181 V HN 0.967 nan 8.190 nan 0.000 0.443 182 D N 3.015 123.470 120.400 0.091 0.000 2.349 182 D HA -0.034 4.605 4.640 -0.002 0.000 0.266 182 D C 0.865 177.240 176.300 0.126 0.000 1.293 182 D CA 0.189 54.249 54.000 0.099 0.000 0.926 182 D CB 0.333 41.173 40.800 0.067 0.000 1.090 182 D HN 0.566 nan 8.370 nan 0.000 0.502 183 Y N 3.754 124.074 120.300 0.033 0.000 2.139 183 Y HA -0.329 4.220 4.550 -0.002 0.000 0.282 183 Y C 1.929 177.860 175.900 0.051 0.000 1.179 183 Y CA 2.139 60.258 58.100 0.033 0.000 1.161 183 Y CB -0.169 38.294 38.460 0.006 0.000 0.970 183 Y HN 0.502 nan 8.280 nan 0.000 0.511 184 Q N 0.861 120.629 119.800 -0.055 0.000 2.172 184 Q HA -0.147 4.192 4.340 -0.002 0.000 0.200 184 Q C 2.309 178.236 176.000 -0.122 0.000 0.964 184 Q CA 1.981 57.684 55.803 -0.165 0.000 0.855 184 Q CB -0.318 28.430 28.738 0.016 0.000 0.918 184 Q HN 0.574 nan 8.270 nan 0.000 0.444 185 K N -0.956 119.417 120.400 -0.045 0.000 2.097 185 K HA -0.083 4.236 4.320 -0.002 0.000 0.205 185 K C 1.695 178.275 176.600 -0.034 0.000 1.050 185 K CA 1.318 57.590 56.287 -0.025 0.000 0.938 185 K CB 0.065 32.568 32.500 0.005 0.000 0.718 185 K HN 0.137 nan 8.250 nan 0.000 0.442 186 V N 1.651 121.545 119.914 -0.032 0.000 2.358 186 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 186 V C 2.270 178.356 176.094 -0.013 0.000 1.047 186 V CA 1.374 63.680 62.300 0.009 0.000 1.035 186 V CB -0.515 31.366 31.823 0.097 0.000 0.658 186 V HN 0.351 nan 8.190 nan 0.000 0.452 187 L N 0.704 121.831 121.223 -0.160 0.000 2.017 187 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 187 L C 2.094 178.939 176.870 -0.041 0.000 1.073 187 L CA 2.084 56.852 54.840 -0.121 0.000 0.745 187 L CB -1.054 40.753 42.059 -0.420 0.000 0.894 187 L HN 0.298 nan 8.230 nan 0.000 0.432 188 D N -0.258 120.101 120.400 -0.068 0.000 2.084 188 D HA -0.173 4.465 4.640 -0.002 0.000 0.194 188 D C 1.809 178.094 176.300 -0.025 0.000 0.990 188 D CA 1.514 55.493 54.000 -0.036 0.000 0.826 188 D CB -0.299 40.481 40.800 -0.033 0.000 0.971 188 D HN 0.377 nan 8.370 nan 0.000 0.453 189 D N 0.140 120.527 120.400 -0.021 0.000 2.104 189 D HA -0.116 4.523 4.640 -0.002 0.000 0.194 189 D C 2.055 178.339 176.300 -0.026 0.000 0.994 189 D CA 1.361 55.350 54.000 -0.019 0.000 0.830 189 D CB -0.629 40.164 40.800 -0.012 0.000 0.959 189 D HN 0.164 nan 8.370 nan 0.000 0.452 190 T N 1.031 115.574 114.554 -0.018 0.000 2.643 190 T HA -0.134 4.214 4.350 -0.002 0.000 0.264 190 T C 1.923 176.568 174.700 -0.092 0.000 1.045 190 T CA 1.087 63.156 62.100 -0.052 0.000 1.155 190 T CB -0.163 68.692 68.868 -0.022 0.000 0.863 190 T HN 0.077 nan 8.240 nan 0.000 0.420 191 M N 1.196 120.752 119.600 -0.073 0.000 2.260 191 M HA -0.023 4.456 4.480 -0.002 0.000 0.261 191 M C 2.701 178.970 176.300 -0.050 0.000 1.066 191 M CA 1.102 56.360 55.300 -0.070 0.000 1.082 191 M CB -1.490 31.093 32.600 -0.030 0.000 1.388 191 M HN 0.339 nan 8.290 nan 0.000 0.419 192 A N 0.160 122.956 122.820 -0.040 0.000 1.933 192 A HA -0.065 4.253 4.320 -0.002 0.000 0.218 192 A C 2.152 179.714 177.584 -0.036 0.000 1.175 192 A CA 2.069 54.087 52.037 -0.031 0.000 0.628 192 A CB -0.751 18.234 19.000 -0.025 0.000 0.814 192 A HN 0.433 nan 8.150 nan 0.000 0.444 193 V N -3.859 116.025 119.914 -0.049 0.000 3.590 193 V HA 0.422 4.541 4.120 -0.002 0.000 0.265 193 V C 2.203 178.262 176.094 -0.058 0.000 1.239 193 V CA 0.706 62.976 62.300 -0.049 0.000 1.117 193 V CB -0.938 30.855 31.823 -0.049 0.000 0.818 193 V HN 0.509 nan 8.190 nan 0.000 0.451 194 A N 1.789 124.559 122.820 -0.085 0.000 1.873 194 A HA -0.380 3.938 4.320 -0.002 0.000 0.219 194 A C 1.877 179.436 177.584 -0.041 0.000 1.269 194 A CA 2.935 54.916 52.037 -0.095 0.000 0.671 194 A CB -1.347 17.577 19.000 -0.128 0.000 0.842 194 A HN 0.556 nan 8.150 nan 0.000 0.460 195 D N -0.353 120.032 120.400 -0.026 0.000 2.149 195 D HA -0.175 4.463 4.640 -0.002 0.000 0.194 195 D C 1.793 178.092 176.300 -0.002 0.000 1.001 195 D CA 1.611 55.607 54.000 -0.006 0.000 0.849 195 D CB -0.409 40.388 40.800 -0.006 0.000 0.939 195 D HN 0.603 nan 8.370 nan 0.000 0.449 196 I N -0.012 120.552 120.570 -0.010 0.000 2.193 196 I HA -0.201 3.968 4.170 -0.002 0.000 0.240 196 I C 2.278 178.395 176.117 -0.000 0.000 1.084 196 I CA 0.323 61.619 61.300 -0.006 0.000 1.365 196 I CB -0.156 37.837 38.000 -0.011 0.000 1.064 196 I HN 0.030 nan 8.210 nan 0.000 0.410 197 L N 0.665 121.882 121.223 -0.010 0.000 2.013 197 L HA -0.229 4.110 4.340 -0.002 0.000 0.212 197 L C 2.457 179.341 176.870 0.024 0.000 1.073 197 L CA 2.186 57.022 54.840 -0.007 0.000 0.753 197 L CB -1.463 40.575 42.059 -0.034 0.000 0.890 197 L HN 0.186 nan 8.230 nan 0.000 0.432 198 T N -0.425 114.152 114.554 0.038 0.000 2.788 198 T HA -0.143 4.206 4.350 -0.002 0.000 0.268 198 T C 2.000 176.748 174.700 0.078 0.000 1.044 198 T CA 1.577 63.737 62.100 0.100 0.000 1.139 198 T CB -0.304 68.630 68.868 0.110 0.000 0.867 198 T HN 0.727 nan 8.240 nan 0.000 0.454 199 S N 1.171 116.896 115.700 0.040 0.000 2.447 199 S HA 0.012 4.481 4.470 -0.002 0.000 0.233 199 S C 1.760 176.379 174.600 0.032 0.000 1.006 199 S CA 0.751 58.967 58.200 0.026 0.000 0.957 199 S CB -0.536 62.672 63.200 0.014 0.000 0.773 199 S HN 0.475 nan 8.310 nan 0.000 0.507 200 M N 1.580 121.204 119.600 0.039 0.000 2.494 200 M HA 0.260 4.738 4.480 -0.002 0.000 0.232 200 M C -0.207 176.127 176.300 0.057 0.000 1.137 200 M CA -0.128 55.197 55.300 0.042 0.000 1.012 200 M CB 0.219 32.840 32.600 0.035 0.000 1.567 200 M HN 0.064 nan 8.290 nan 0.000 0.486 201 V N 0.958 120.918 119.914 0.077 0.000 2.715 201 V HA 0.244 4.363 4.120 -0.002 0.000 0.299 201 V C 0.025 176.163 176.094 0.074 0.000 1.054 201 V CA -0.116 62.246 62.300 0.104 0.000 1.077 201 V CB 1.603 33.543 31.823 0.195 0.000 0.972 201 V HN 0.130 nan 8.190 nan 0.000 0.484 202 V N 3.341 123.300 119.914 0.075 0.000 3.204 202 V HA 0.392 4.511 4.120 -0.002 0.000 0.298 202 V C -1.090 175.039 176.094 0.058 0.000 1.328 202 V CA -0.799 61.533 62.300 0.052 0.000 1.035 202 V CB 2.434 34.283 31.823 0.042 0.000 1.095 202 V HN 0.926 nan 8.190 nan 0.000 0.442 203 D N 3.440 123.866 120.400 0.043 0.000 2.455 203 D HA 0.141 4.780 4.640 -0.002 0.000 0.234 203 D C 1.133 177.451 176.300 0.030 0.000 1.224 203 D CA 0.390 54.417 54.000 0.045 0.000 0.999 203 D CB 1.125 41.946 40.800 0.034 0.000 1.072 203 D HN 0.359 nan 8.370 nan 0.000 0.514 204 V N 3.401 123.339 119.914 0.039 0.000 2.282 204 V HA -0.315 3.804 4.120 -0.002 0.000 0.249 204 V C 2.619 178.725 176.094 0.021 0.000 1.057 204 V CA 2.288 64.602 62.300 0.023 0.000 1.032 204 V CB -0.760 31.095 31.823 0.052 0.000 0.645 204 V HN 0.652 nan 8.190 nan 0.000 0.447 205 S N 0.015 115.742 115.700 0.046 0.000 2.382 205 S HA -0.283 4.185 4.470 -0.002 0.000 0.228 205 S C 1.751 176.372 174.600 0.035 0.000 1.027 205 S CA 1.867 60.099 58.200 0.053 0.000 0.991 205 S CB -0.619 62.618 63.200 0.062 0.000 0.823 205 S HN 0.641 nan 8.310 nan 0.000 0.469 206 D N 1.208 121.622 120.400 0.024 0.000 2.144 206 D HA -0.021 4.618 4.640 -0.002 0.000 0.200 206 D C 1.933 178.224 176.300 -0.014 0.000 0.978 206 D CA 1.022 55.030 54.000 0.013 0.000 0.833 206 D CB -0.304 40.505 40.800 0.015 0.000 0.961 206 D HN 0.439 nan 8.370 nan 0.000 0.470 207 L N -0.076 121.123 121.223 -0.039 0.000 2.046 207 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 207 L C 2.076 178.851 176.870 -0.158 0.000 1.077 207 L CA 1.065 55.843 54.840 -0.104 0.000 0.747 207 L CB -0.158 41.812 42.059 -0.149 0.000 0.896 207 L HN 0.153 nan 8.230 nan 0.000 0.432 208 L N -0.248 120.902 121.223 -0.122 0.000 2.141 208 L HA -0.213 4.126 4.340 -0.002 0.000 0.209 208 L C 2.246 179.106 176.870 -0.016 0.000 1.094 208 L CA 1.338 56.130 54.840 -0.081 0.000 0.763 208 L CB -0.730 41.353 42.059 0.041 0.000 0.908 208 L HN 0.380 nan 8.230 nan 0.000 0.437 209 D N 0.031 120.433 120.400 0.004 0.000 2.097 209 D HA -0.216 4.423 4.640 -0.002 0.000 0.195 209 D C 2.243 178.522 176.300 -0.035 0.000 0.989 209 D CA 1.462 55.462 54.000 0.000 0.000 0.827 209 D CB 0.108 40.923 40.800 0.027 0.000 0.966 209 D HN 0.298 nan 8.370 nan 0.000 0.456 210 Q N -0.188 119.595 119.800 -0.028 0.000 2.079 210 Q HA -0.071 4.268 4.340 -0.002 0.000 0.200 210 Q C 2.324 178.318 176.000 -0.009 0.000 0.974 210 Q CA 1.395 57.187 55.803 -0.019 0.000 0.840 210 Q CB -0.225 28.508 28.738 -0.010 0.000 0.898 210 Q HN 0.336 nan 8.270 nan 0.000 0.430 211 A N 1.605 124.414 122.820 -0.019 0.000 1.908 211 A HA -0.228 4.091 4.320 -0.002 0.000 0.218 211 A C 2.125 179.736 177.584 0.045 0.000 1.181 211 A CA 1.376 53.443 52.037 0.050 0.000 0.627 211 A CB -0.575 18.428 19.000 0.004 0.000 0.818 211 A HN 0.158 nan 8.150 nan 0.000 0.445 212 R N -0.074 120.421 120.500 -0.008 0.000 2.096 212 R HA -0.200 4.139 4.340 -0.002 0.000 0.240 212 R C 2.217 178.466 176.300 -0.085 0.000 1.139 212 R CA 2.279 58.340 56.100 -0.066 0.000 0.952 212 R CB -0.583 29.581 30.300 -0.227 0.000 0.854 212 R HN 0.757 nan 8.270 nan 0.000 0.436 213 Q N -0.388 119.358 119.800 -0.090 0.000 2.170 213 Q HA -0.106 4.232 4.340 -0.002 0.000 0.203 213 Q C 2.016 178.003 176.000 -0.022 0.000 0.976 213 Q CA 1.226 56.990 55.803 -0.066 0.000 0.858 213 Q CB -0.045 28.659 28.738 -0.056 0.000 0.907 213 Q HN 0.336 nan 8.270 nan 0.000 0.433 214 R N -0.494 120.007 120.500 0.001 0.000 2.313 214 R HA 0.033 4.372 4.340 -0.002 0.000 0.199 214 R C 1.046 177.360 176.300 0.023 0.000 0.958 214 R CA 0.547 56.654 56.100 0.012 0.000 1.047 214 R CB 0.190 30.506 30.300 0.027 0.000 0.955 214 R HN 0.370 nan 8.270 nan 0.000 0.481 215 G N 1.925 110.749 108.800 0.039 0.000 2.153 215 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.252 215 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.252 215 G C -0.345 174.637 174.900 0.137 0.000 0.994 215 G CA 0.256 45.406 45.100 0.083 0.000 0.698 215 G HN 0.297 nan 8.290 nan 0.000 0.521 216 D N -0.261 120.213 120.400 0.123 0.000 2.400 216 D HA 0.319 4.958 4.640 -0.002 0.000 0.238 216 D C 0.776 177.266 176.300 0.317 0.000 1.157 216 D CA 0.070 54.154 54.000 0.140 0.000 0.889 216 D CB 0.235 41.135 40.800 0.167 0.000 1.199 216 D HN -0.031 nan 8.370 nan 0.000 0.436 217 F N 0.821 120.709 119.950 -0.102 0.000 2.467 217 F HA 0.193 4.719 4.527 -0.002 0.000 0.362 217 F C 0.581 176.390 175.800 0.015 0.000 1.090 217 F CA -0.705 57.184 58.000 -0.185 0.000 1.202 217 F CB 0.404 38.941 39.000 -0.773 0.000 1.113 217 F HN -0.148 nan 8.300 nan 0.000 0.541 218 V N 5.727 125.846 119.914 0.342 0.000 2.656 218 V HA 0.478 4.597 4.120 -0.002 0.000 0.307 218 V C -0.348 175.874 176.094 0.214 0.000 1.051 218 V CA -0.903 61.525 62.300 0.213 0.000 0.893 218 V CB 2.169 34.040 31.823 0.080 0.000 0.999 218 V HN 0.741 nan 8.190 nan 0.000 0.426 219 M N 4.750 124.381 119.600 0.051 0.000 2.253 219 M HA 0.656 5.135 4.480 -0.002 0.000 0.314 219 M C -1.958 174.277 176.300 -0.109 0.000 1.019 219 M CA -0.241 55.107 55.300 0.080 0.000 0.932 219 M CB 1.404 34.116 32.600 0.187 0.000 1.606 219 M HN 0.505 nan 8.290 nan 0.000 0.430 220 F N 2.845 122.902 119.950 0.179 0.000 2.415 220 F HA 0.368 4.894 4.527 -0.002 0.000 0.348 220 F C 0.304 176.299 175.800 0.326 0.000 1.119 220 F CA -0.418 57.743 58.000 0.268 0.000 1.069 220 F CB 1.110 40.199 39.000 0.148 0.000 1.124 220 F HN 0.511 nan 8.300 nan 0.000 0.472 221 E N 3.017 123.485 120.200 0.446 0.000 2.055 221 E HA 0.414 4.763 4.350 -0.002 0.000 0.274 221 E C 0.265 176.934 176.600 0.114 0.000 0.949 221 E CA -0.517 56.030 56.400 0.246 0.000 0.775 221 E CB 0.812 30.601 29.700 0.149 0.000 1.097 221 E HN 0.826 nan 8.360 nan 0.000 0.404 222 G N 2.770 111.656 108.800 0.144 0.000 2.667 222 G HA2 0.467 4.426 3.960 -0.002 0.000 0.250 222 G HA3 0.467 4.426 3.960 -0.002 0.000 0.250 222 G C -0.627 174.251 174.900 -0.036 0.000 1.212 222 G CA 0.085 45.155 45.100 -0.050 0.000 0.874 222 G HN 0.614 nan 8.290 nan 0.000 0.561 223 A N -0.680 122.114 122.820 -0.043 0.000 2.479 223 A HA 0.782 5.101 4.320 -0.002 0.000 0.296 223 A C -0.010 177.622 177.584 0.080 0.000 1.121 223 A CA -0.260 51.840 52.037 0.104 0.000 0.743 223 A CB 1.195 20.218 19.000 0.038 0.000 1.323 223 A HN 0.924 nan 8.150 nan 0.000 0.415 224 Q N -1.532 118.338 119.800 0.118 0.000 0.831 224 Q HA -0.032 4.307 4.340 -0.002 0.000 0.385 224 Q C 0.297 176.330 176.000 0.056 0.000 1.056 224 Q CA 2.140 57.993 55.803 0.084 0.000 0.406 224 Q CB -1.099 27.681 28.738 0.070 0.000 5.334 224 Q HN 1.961 nan 8.270 nan 0.000 0.421 225 G N -2.496 106.328 108.800 0.040 0.000 2.642 225 G HA2 0.504 4.463 3.960 -0.002 0.000 0.293 225 G HA3 0.504 4.463 3.960 -0.002 0.000 0.293 225 G C 0.265 175.144 174.900 -0.035 0.000 1.341 225 G CA 0.006 45.101 45.100 -0.008 0.000 0.916 225 G HN 0.451 nan 8.290 nan 0.000 0.474 226 T N 0.826 115.339 114.554 -0.068 0.000 2.624 226 T HA -0.203 4.146 4.350 -0.002 0.000 0.266 226 T C 2.202 176.866 174.700 -0.059 0.000 1.050 226 T CA 1.523 63.587 62.100 -0.059 0.000 1.163 226 T CB -0.363 68.455 68.868 -0.082 0.000 0.861 226 T HN 0.273 nan 8.240 nan 0.000 0.443 227 L N 0.448 121.548 121.223 -0.204 0.000 2.622 227 L HA 0.135 4.474 4.340 -0.002 0.000 0.233 227 L C 1.529 178.447 176.870 0.081 0.000 1.156 227 L CA 0.487 55.248 54.840 -0.132 0.000 0.866 227 L CB -0.318 41.455 42.059 -0.477 0.000 0.980 227 L HN 0.304 nan 8.230 nan 0.000 0.448 228 L N -1.405 119.864 121.223 0.078 0.000 2.693 228 L HA 0.144 4.482 4.340 -0.002 0.000 0.235 228 L C 0.777 177.700 176.870 0.088 0.000 1.127 228 L CA -0.162 54.749 54.840 0.119 0.000 0.914 228 L CB 0.180 42.310 42.059 0.117 0.000 1.193 228 L HN 0.141 nan 8.230 nan 0.000 0.502 229 D N 1.295 121.749 120.400 0.090 0.000 2.450 229 D HA -0.086 4.553 4.640 -0.002 0.000 0.247 229 D C 1.274 177.621 176.300 0.078 0.000 1.162 229 D CA -0.009 54.044 54.000 0.089 0.000 0.879 229 D CB 1.420 42.306 40.800 0.143 0.000 1.163 229 D HN 0.016 nan 8.370 nan 0.000 0.472 230 I N 4.400 124.988 120.570 0.031 0.000 2.300 230 I HA -0.283 3.885 4.170 -0.002 0.000 0.252 230 I C 1.437 177.560 176.117 0.010 0.000 1.119 230 I CA 1.696 63.017 61.300 0.035 0.000 1.384 230 I CB -0.031 37.944 38.000 -0.042 0.000 1.062 230 I HN 0.469 nan 8.210 nan 0.000 0.426 231 D N -1.344 119.003 120.400 -0.088 0.000 2.320 231 D HA -0.022 4.617 4.640 -0.002 0.000 0.228 231 D C 1.706 177.824 176.300 -0.302 0.000 0.978 231 D CA 0.879 54.709 54.000 -0.284 0.000 0.905 231 D CB -0.114 40.376 40.800 -0.517 0.000 1.051 231 D HN 0.481 nan 8.370 nan 0.000 0.471 232 H N 0.352 119.448 119.070 0.043 0.000 2.539 232 H HA 0.229 4.783 4.556 -0.002 0.000 0.269 232 H C 1.242 176.645 175.328 0.124 0.000 0.980 232 H CA 0.087 56.176 56.048 0.069 0.000 1.152 232 H CB 0.460 30.247 29.762 0.041 0.000 1.407 232 H HN -0.001 nan 8.280 nan 0.000 0.564 233 G N 0.873 109.797 108.800 0.205 0.000 2.588 233 G HA2 0.087 4.046 3.960 -0.002 0.000 0.278 233 G HA3 0.087 4.046 3.960 -0.002 0.000 0.278 233 G C 0.494 175.554 174.900 0.267 0.000 1.307 233 G CA -0.228 45.001 45.100 0.215 0.000 1.016 233 G HN 0.259 nan 8.290 nan 0.000 0.503 234 T N -1.731 112.966 114.554 0.238 0.000 4.647 234 T HA 0.086 4.435 4.350 -0.002 0.000 0.224 234 T C 0.243 175.069 174.700 0.210 0.000 0.928 234 T CA -0.464 61.758 62.100 0.204 0.000 0.969 234 T CB -1.037 67.801 68.868 -0.050 0.000 1.425 234 T HN 0.335 nan 8.240 nan 0.000 1.045 235 Y N 3.639 123.995 120.300 0.094 0.000 2.903 235 Y HA 0.120 4.669 4.550 -0.002 0.000 0.338 235 Y C -1.303 174.563 175.900 -0.057 0.000 1.265 235 Y CA -1.453 56.648 58.100 0.001 0.000 1.532 235 Y CB 0.927 39.389 38.460 0.003 0.000 1.293 235 Y HN 0.285 nan 8.280 nan 0.000 0.609 236 P HA -0.009 nan 4.420 nan 0.000 0.261 236 P C -1.007 175.822 177.300 -0.786 0.000 1.352 236 P CA 0.463 62.785 63.100 -1.298 0.000 0.891 236 P CB -0.114 30.768 31.700 -1.363 0.000 1.383 237 Y N 1.552 121.747 120.300 -0.175 0.000 2.735 237 Y HA 0.231 4.779 4.550 -0.002 0.000 0.354 237 Y C 1.298 177.167 175.900 -0.051 0.000 1.288 237 Y CA -0.445 57.588 58.100 -0.111 0.000 1.836 237 Y CB -0.559 37.834 38.460 -0.112 0.000 1.920 237 Y HN -0.099 nan 8.280 nan 0.000 0.438 238 V N -3.066 116.850 119.914 0.003 0.000 3.103 238 V HA 0.685 4.803 4.120 -0.002 0.000 0.311 238 V C -0.243 175.867 176.094 0.026 0.000 1.322 238 V CA -1.001 61.331 62.300 0.053 0.000 1.063 238 V CB 1.835 33.707 31.823 0.081 0.000 1.090 238 V HN 0.133 nan 8.190 nan 0.000 0.462 239 T N -0.732 113.844 114.554 0.036 0.000 2.936 239 T HA 0.448 4.796 4.350 -0.002 0.000 0.282 239 T C 0.800 175.490 174.700 -0.016 0.000 1.003 239 T CA 0.311 62.423 62.100 0.021 0.000 1.005 239 T CB 1.529 70.419 68.868 0.036 0.000 1.097 239 T HN 0.909 nan 8.240 nan 0.000 0.532 240 S N 1.254 116.923 115.700 -0.052 0.000 2.631 240 S HA 0.192 4.660 4.470 -0.002 0.000 0.217 240 S C 0.532 174.809 174.600 -0.538 0.000 0.958 240 S CA -0.432 57.654 58.200 -0.189 0.000 0.920 240 S CB -0.235 62.925 63.200 -0.067 0.000 0.776 240 S HN 0.757 nan 8.310 nan 0.000 0.517 241 S N 0.944 116.407 115.700 -0.396 0.000 2.638 241 S HA 0.499 4.968 4.470 -0.002 0.000 0.302 241 S C -0.865 173.658 174.600 -0.129 0.000 1.096 241 S CA -1.115 56.842 58.200 -0.406 0.000 0.953 241 S CB 0.667 63.721 63.200 -0.243 0.000 1.107 241 S HN 0.176 nan 8.310 nan 0.000 0.503 242 N N 1.302 119.968 118.700 -0.055 0.000 2.402 242 N HA 0.260 4.999 4.740 -0.002 0.000 0.252 242 N C 0.931 176.498 175.510 0.095 0.000 1.118 242 N CA -0.102 52.968 53.050 0.034 0.000 0.945 242 N CB 1.018 39.536 38.487 0.051 0.000 1.147 242 N HN 0.804 nan 8.380 nan 0.000 0.495 243 T N -2.213 112.396 114.554 0.093 0.000 3.100 243 T HA -0.041 4.308 4.350 -0.002 0.000 0.253 243 T C 0.967 175.748 174.700 0.135 0.000 1.118 243 T CA -0.159 62.011 62.100 0.117 0.000 1.058 243 T CB -0.372 68.541 68.868 0.075 0.000 0.953 243 T HN 0.455 nan 8.240 nan 0.000 0.515 244 T N -0.253 114.363 114.554 0.104 0.000 2.868 244 T HA 0.633 4.982 4.350 -0.002 0.000 0.292 244 T C 1.781 176.499 174.700 0.030 0.000 1.028 244 T CA -0.269 61.861 62.100 0.049 0.000 1.059 244 T CB 1.090 69.966 68.868 0.013 0.000 0.991 244 T HN 0.169 nan 8.240 nan 0.000 0.531 245 A N 1.342 124.139 122.820 -0.038 0.000 2.042 245 A HA 0.010 4.329 4.320 -0.002 0.000 0.222 245 A C 2.426 179.910 177.584 -0.166 0.000 1.167 245 A CA 1.884 53.853 52.037 -0.113 0.000 0.649 245 A CB -1.650 17.267 19.000 -0.139 0.000 0.809 245 A HN 1.113 nan 8.150 nan 0.000 0.457 246 G N -0.876 107.860 108.800 -0.106 0.000 2.471 246 G HA2 0.086 4.045 3.960 -0.002 0.000 0.219 246 G HA3 0.086 4.045 3.960 -0.002 0.000 0.219 246 G C 1.313 176.155 174.900 -0.096 0.000 1.125 246 G CA 1.016 46.054 45.100 -0.103 0.000 0.775 246 G HN 0.730 nan 8.290 nan 0.000 0.548 247 G N 0.141 108.911 108.800 -0.051 0.000 2.598 247 G HA2 0.035 3.994 3.960 -0.002 0.000 0.215 247 G HA3 0.035 3.994 3.960 -0.002 0.000 0.215 247 G C 1.570 176.404 174.900 -0.110 0.000 1.131 247 G CA 0.768 45.881 45.100 0.022 0.000 0.785 247 G HN 0.300 nan 8.290 nan 0.000 0.539 248 V N 1.398 121.019 119.914 -0.488 0.000 2.261 248 V HA -0.152 3.966 4.120 -0.002 0.000 0.246 248 V C 3.258 179.092 176.094 -0.432 0.000 1.047 248 V CA 2.148 63.923 62.300 -0.876 0.000 1.015 248 V CB -0.814 30.404 31.823 -1.008 0.000 0.642 248 V HN 0.446 nan 8.190 nan 0.000 0.446 249 A N 0.741 123.371 122.820 -0.317 0.000 1.845 249 A HA -0.242 4.076 4.320 -0.002 0.000 0.215 249 A C 2.543 180.088 177.584 -0.066 0.000 1.195 249 A CA 2.844 54.775 52.037 -0.177 0.000 0.616 249 A CB -1.308 17.593 19.000 -0.165 0.000 0.832 249 A HN 0.628 nan 8.150 nan 0.000 0.443 250 T N -2.461 112.067 114.554 -0.043 0.000 2.759 250 T HA -0.032 4.317 4.350 -0.002 0.000 0.269 250 T C 1.712 176.451 174.700 0.065 0.000 1.042 250 T CA 1.828 63.937 62.100 0.014 0.000 1.140 250 T CB -0.841 68.041 68.868 0.023 0.000 0.864 250 T HN 0.500 nan 8.240 nan 0.000 0.455 251 G N 0.325 109.182 108.800 0.095 0.000 2.813 251 G HA2 0.199 4.157 3.960 -0.002 0.000 0.209 251 G HA3 0.199 4.157 3.960 -0.002 0.000 0.209 251 G C 1.503 176.526 174.900 0.205 0.000 1.150 251 G CA 0.733 45.948 45.100 0.191 0.000 0.785 251 G HN 0.758 nan 8.290 nan 0.000 0.535 252 S N -2.883 112.906 115.700 0.148 0.000 2.691 252 S HA 0.405 4.874 4.470 -0.002 0.000 0.258 252 S C 1.639 176.317 174.600 0.130 0.000 1.078 252 S CA 0.989 59.300 58.200 0.186 0.000 1.000 252 S CB 0.543 63.931 63.200 0.313 0.000 0.942 252 S HN 1.373 nan 8.310 nan 0.000 0.521 253 G N 1.137 109.987 108.800 0.083 0.000 2.176 253 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.232 253 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.232 253 G C -0.199 174.743 174.900 0.071 0.000 0.986 253 G CA 0.061 45.201 45.100 0.067 0.000 0.643 253 G HN 0.694 nan 8.290 nan 0.000 0.522 254 L N 2.565 123.836 121.223 0.080 0.000 2.367 254 L HA 0.685 5.024 4.340 -0.002 0.000 0.275 254 L C 1.218 178.103 176.870 0.025 0.000 1.129 254 L CA 0.151 55.065 54.840 0.122 0.000 0.839 254 L CB 0.646 42.806 42.059 0.167 0.000 1.133 254 L HN 0.536 nan 8.230 nan 0.000 0.453 255 G N 5.763 114.587 108.800 0.040 0.000 2.321 255 G HA2 0.154 4.113 3.960 -0.002 0.000 0.237 255 G HA3 0.154 4.113 3.960 -0.002 0.000 0.237 255 G C -1.600 173.114 174.900 -0.310 0.000 1.282 255 G CA -0.379 44.603 45.100 -0.196 0.000 0.886 255 G HN 0.763 nan 8.290 nan 0.000 0.528 256 P HA -0.154 nan 4.420 nan 0.000 0.219 256 P C 1.395 178.519 177.300 -0.293 0.000 1.146 256 P CA 0.875 63.824 63.100 -0.251 0.000 0.808 256 P CB 0.233 31.819 31.700 -0.191 0.000 0.779 257 R N -1.443 118.800 120.500 -0.429 0.000 2.328 257 R HA -0.068 4.271 4.340 -0.002 0.000 0.207 257 R C 1.218 177.322 176.300 -0.326 0.000 1.056 257 R CA 0.730 56.592 56.100 -0.396 0.000 1.016 257 R CB -0.422 29.630 30.300 -0.413 0.000 0.872 257 R HN 0.310 nan 8.270 nan 0.000 0.471 258 Y N -0.402 119.871 120.300 -0.044 0.000 2.470 258 Y HA 0.112 4.661 4.550 -0.002 0.000 0.284 258 Y C 0.480 176.367 175.900 -0.022 0.000 1.188 258 Y CA -0.868 57.224 58.100 -0.013 0.000 1.269 258 Y CB 0.084 38.556 38.460 0.020 0.000 1.094 258 Y HN -0.288 nan 8.280 nan 0.000 0.518 259 V N 2.136 122.051 119.914 0.002 0.000 2.405 259 V HA 0.052 4.171 4.120 -0.002 0.000 0.264 259 V C 0.463 176.563 176.094 0.009 0.000 1.048 259 V CA -0.244 62.030 62.300 -0.044 0.000 0.966 259 V CB 0.850 32.579 31.823 -0.157 0.000 1.015 259 V HN 0.244 nan 8.190 nan 0.000 0.477 260 D N 2.755 123.196 120.400 0.068 0.000 2.197 260 D HA 0.030 4.669 4.640 -0.002 0.000 0.212 260 D C 0.079 176.429 176.300 0.083 0.000 0.963 260 D CA 1.292 55.338 54.000 0.076 0.000 0.864 260 D CB 0.361 41.224 40.800 0.106 0.000 1.009 260 D HN 0.530 nan 8.370 nan 0.000 0.479 261 Y N 0.521 120.779 120.300 -0.070 0.000 2.433 261 Y HA 0.396 4.945 4.550 -0.002 0.000 0.337 261 Y C -1.532 174.300 175.900 -0.114 0.000 1.026 261 Y CA -1.036 57.000 58.100 -0.106 0.000 1.037 261 Y CB 1.801 40.178 38.460 -0.138 0.000 1.245 261 Y HN -0.376 nan 8.280 nan 0.000 0.443 262 V N 7.647 127.418 119.914 -0.239 0.000 2.313 262 V HA 0.303 4.421 4.120 -0.002 0.000 0.278 262 V C -0.311 175.701 176.094 -0.137 0.000 1.017 262 V CA -0.833 61.392 62.300 -0.125 0.000 0.823 262 V CB 1.224 32.929 31.823 -0.198 0.000 1.010 262 V HN 0.715 nan 8.190 nan 0.000 0.443 263 L N 4.397 125.699 121.223 0.133 0.000 2.281 263 L HA 0.587 4.925 4.340 -0.002 0.000 0.285 263 L C 0.832 177.734 176.870 0.052 0.000 1.074 263 L CA 0.044 54.985 54.840 0.167 0.000 0.817 263 L CB 1.141 43.309 42.059 0.183 0.000 1.168 263 L HN 0.775 nan 8.230 nan 0.000 0.434 264 G N 6.092 114.904 108.800 0.020 0.000 2.329 264 G HA2 0.379 4.338 3.960 -0.002 0.000 0.309 264 G HA3 0.379 4.338 3.960 -0.002 0.000 0.309 264 G C -0.206 174.816 174.900 0.204 0.000 1.110 264 G CA -0.591 44.566 45.100 0.095 0.000 0.923 264 G HN 0.405 nan 8.290 nan 0.000 0.430 265 I N 2.979 123.620 120.570 0.118 0.000 2.379 265 I HA 0.178 4.347 4.170 -0.002 0.000 0.290 265 I C -0.181 175.978 176.117 0.070 0.000 1.063 265 I CA -0.811 60.538 61.300 0.083 0.000 1.351 265 I CB 0.986 38.999 38.000 0.022 0.000 1.410 265 I HN 0.193 nan 8.210 nan 0.000 0.505 266 L N 7.754 129.005 121.223 0.047 0.000 2.316 266 L HA 0.343 4.682 4.340 -0.002 0.000 0.280 266 L C 1.154 177.986 176.870 -0.063 0.000 1.006 266 L CA -0.090 54.715 54.840 -0.057 0.000 0.836 266 L CB 1.052 42.967 42.059 -0.239 0.000 1.221 266 L HN 0.566 nan 8.230 nan 0.000 0.418 267 K N 4.228 124.576 120.400 -0.087 0.000 2.362 267 K HA 0.047 4.366 4.320 -0.002 0.000 0.200 267 K C 1.129 177.670 176.600 -0.099 0.000 1.046 267 K CA 1.130 57.330 56.287 -0.145 0.000 0.952 267 K CB 0.141 32.460 32.500 -0.302 0.000 0.753 267 K HN 0.919 nan 8.250 nan 0.000 0.466 268 A N -1.461 121.387 122.820 0.047 0.000 3.891 268 A HA -0.245 4.073 4.320 -0.002 0.000 0.247 268 A C 0.001 177.860 177.584 0.458 0.000 0.892 268 A CA 1.552 53.769 52.037 0.300 0.000 1.522 268 A CB -1.954 17.284 19.000 0.396 0.000 0.963 268 A HN 0.608 nan 8.150 nan 0.000 0.773 269 Y N -2.175 118.272 120.300 0.244 0.000 2.625 269 Y HA 0.823 5.371 4.550 -0.002 0.000 0.338 269 Y C -0.146 175.895 175.900 0.234 0.000 1.123 269 Y CA -0.591 57.661 58.100 0.252 0.000 1.046 269 Y CB 0.555 39.115 38.460 0.167 0.000 1.299 269 Y HN 0.279 nan 8.280 nan 0.000 0.464 270 S N 0.957 116.907 115.700 0.417 0.000 2.608 270 S HA 0.786 5.254 4.470 -0.002 0.000 0.291 270 S C -0.522 174.302 174.600 0.375 0.000 1.146 270 S CA -0.311 58.121 58.200 0.387 0.000 1.043 270 S CB 1.496 65.100 63.200 0.673 0.000 1.037 270 S HN 0.932 nan 8.310 nan 0.000 0.520 271 T N 0.128 114.779 114.554 0.162 0.000 2.900 271 T HA 0.725 5.073 4.350 -0.002 0.000 0.303 271 T C -1.047 173.518 174.700 -0.226 0.000 1.142 271 T CA -0.978 61.142 62.100 0.033 0.000 1.007 271 T CB 1.529 70.418 68.868 0.036 0.000 1.156 271 T HN 0.533 nan 8.240 nan 0.000 0.490 272 R N 0.859 121.146 120.500 -0.354 0.000 2.698 272 R HA 0.705 5.043 4.340 -0.002 0.000 0.275 272 R C -1.738 174.422 176.300 -0.234 0.000 1.001 272 R CA -0.903 54.917 56.100 -0.466 0.000 0.896 272 R CB 2.650 32.365 30.300 -0.975 0.000 1.218 272 R HN 0.698 nan 8.270 nan 0.000 0.462 273 V N 0.624 120.439 119.914 -0.164 0.000 2.623 273 V HA 0.881 4.999 4.120 -0.002 0.000 0.304 273 V C 0.088 176.123 176.094 -0.099 0.000 1.054 273 V CA -0.540 61.697 62.300 -0.105 0.000 0.882 273 V CB 1.333 33.125 31.823 -0.051 0.000 1.002 273 V HN 1.065 nan 8.190 nan 0.000 0.424 274 G N 2.656 111.398 108.800 -0.097 0.000 2.459 274 G HA2 0.515 4.474 3.960 -0.002 0.000 0.685 274 G HA3 0.515 4.474 3.960 -0.002 0.000 0.685 274 G C -0.364 174.453 174.900 -0.138 0.000 1.303 274 G CA -0.018 45.035 45.100 -0.078 0.000 0.907 274 G HN 1.675 nan 8.290 nan 0.000 0.632 275 A N -0.620 122.117 122.820 -0.138 0.000 2.280 275 A HA 1.155 5.473 4.320 -0.002 0.000 0.268 275 A C 1.240 178.569 177.584 -0.425 0.000 1.111 275 A CA 1.109 52.962 52.037 -0.307 0.000 0.814 275 A CB 0.716 19.469 19.000 -0.412 0.000 1.093 275 A HN 2.962 nan 8.150 nan 0.000 0.498 276 G N -0.836 107.603 108.800 -0.602 0.000 2.335 276 G HA2 0.338 4.296 3.960 -0.002 0.000 0.592 276 G HA3 0.338 4.296 3.960 -0.002 0.000 0.592 276 G C -3.317 171.351 174.900 -0.386 0.000 1.442 276 G CA -0.460 44.340 45.100 -0.499 0.000 0.976 276 G HN 0.741 nan 8.290 nan 0.000 0.652 277 P HA 0.427 nan 4.420 nan 0.000 0.267 277 P C -0.792 176.306 177.300 -0.337 0.000 1.201 277 P CA 0.115 63.036 63.100 -0.297 0.000 0.775 277 P CB 0.485 31.906 31.700 -0.465 0.000 0.854 278 F N 3.540 123.286 119.950 -0.339 0.000 3.397 278 F HA 0.275 4.801 4.527 -0.002 0.000 0.406 278 F C -2.299 173.449 175.800 -0.087 0.000 1.166 278 F CA -2.682 55.092 58.000 -0.376 0.000 1.322 278 F CB 0.220 38.910 39.000 -0.517 0.000 2.322 278 F HN 0.088 nan 8.300 nan 0.000 0.709 279 P HA -0.137 nan 4.420 nan 0.000 0.215 279 P C 1.433 178.812 177.300 0.132 0.000 1.157 279 P CA 2.272 65.481 63.100 0.181 0.000 0.874 279 P CB 0.156 31.934 31.700 0.129 0.000 0.790 280 T N -3.538 111.161 114.554 0.241 0.000 3.324 280 T HA 0.081 4.430 4.350 -0.002 0.000 0.250 280 T C 0.464 175.021 174.700 -0.239 0.000 1.059 280 T CA -0.327 61.926 62.100 0.256 0.000 0.951 280 T CB -0.875 68.346 68.868 0.587 0.000 1.030 280 T HN 0.118 nan 8.240 nan 0.000 0.576 281 E N 1.162 120.878 120.200 -0.806 0.000 2.414 281 E HA 0.238 4.587 4.350 -0.002 0.000 0.263 281 E C -0.743 175.393 176.600 -0.773 0.000 1.000 281 E CA -0.204 55.389 56.400 -1.345 0.000 0.914 281 E CB 0.384 29.240 29.700 -1.406 0.000 0.948 281 E HN 0.486 nan 8.360 nan 0.000 0.444 282 L N 5.415 126.141 121.223 -0.829 0.000 2.313 282 L HA 0.331 4.669 4.340 -0.002 0.000 0.283 282 L C -0.702 175.828 176.870 -0.566 0.000 1.013 282 L CA -0.621 53.903 54.840 -0.527 0.000 0.816 282 L CB 0.901 42.642 42.059 -0.531 0.000 1.236 282 L HN 0.622 nan 8.230 nan 0.000 0.419 283 F N 2.000 121.854 119.950 -0.160 0.000 2.664 283 F HA 0.291 4.816 4.527 -0.002 0.000 0.322 283 F C -0.070 175.675 175.800 -0.092 0.000 1.324 283 F CA -0.818 57.109 58.000 -0.121 0.000 1.154 283 F CB 0.307 39.247 39.000 -0.099 0.000 1.236 283 F HN 0.459 nan 8.300 nan 0.000 0.532 284 D N -2.128 118.289 120.400 0.027 0.000 2.768 284 D HA 0.170 4.809 4.640 -0.002 0.000 0.327 284 D C 0.749 177.031 176.300 -0.031 0.000 1.302 284 D CA -0.709 53.298 54.000 0.011 0.000 0.897 284 D CB 0.571 41.381 40.800 0.016 0.000 1.420 284 D HN -0.073 nan 8.370 nan 0.000 0.494 285 E N -0.286 119.900 120.200 -0.023 0.000 2.113 285 E HA -0.274 4.075 4.350 -0.002 0.000 0.210 285 E C 1.775 178.354 176.600 -0.035 0.000 1.040 285 E CA 2.889 59.274 56.400 -0.025 0.000 0.847 285 E CB -0.951 28.727 29.700 -0.037 0.000 0.755 285 E HN 0.653 nan 8.360 nan 0.000 0.459 286 T N -0.784 113.719 114.554 -0.085 0.000 2.746 286 T HA -0.113 4.235 4.350 -0.002 0.000 0.267 286 T C 1.963 176.561 174.700 -0.170 0.000 1.039 286 T CA 1.743 63.760 62.100 -0.137 0.000 1.142 286 T CB -0.684 68.070 68.868 -0.189 0.000 0.866 286 T HN 0.310 nan 8.240 nan 0.000 0.444 287 G N 0.760 109.419 108.800 -0.236 0.000 2.408 287 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.217 287 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.217 287 G C 1.467 176.259 174.900 -0.181 0.000 1.150 287 G CA 1.024 45.952 45.100 -0.286 0.000 0.776 287 G HN 0.756 nan 8.290 nan 0.000 0.542 288 E N -0.138 120.002 120.200 -0.100 0.000 2.077 288 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 288 E C 2.112 178.696 176.600 -0.027 0.000 0.989 288 E CA 1.014 57.382 56.400 -0.054 0.000 0.800 288 E CB -0.458 29.234 29.700 -0.013 0.000 0.746 288 E HN 0.399 nan 8.360 nan 0.000 0.452 289 F N 1.637 121.490 119.950 -0.161 0.000 2.134 289 F HA -0.122 4.404 4.527 -0.002 0.000 0.299 289 F C 2.023 177.695 175.800 -0.213 0.000 1.097 289 F CA 1.284 59.187 58.000 -0.162 0.000 1.264 289 F CB -0.160 38.737 39.000 -0.171 0.000 1.001 289 F HN -0.015 nan 8.300 nan 0.000 0.479 290 L N -0.507 120.549 121.223 -0.278 0.000 1.994 290 L HA -0.275 4.063 4.340 -0.002 0.000 0.208 290 L C 2.906 179.514 176.870 -0.436 0.000 1.071 290 L CA 1.555 56.068 54.840 -0.544 0.000 0.745 290 L CB -1.080 40.671 42.059 -0.515 0.000 0.892 290 L HN 0.461 nan 8.230 nan 0.000 0.431 291 C N 0.573 119.714 119.300 -0.265 0.000 2.393 291 C HA -0.263 4.196 4.460 -0.002 0.000 0.276 291 C C 3.056 177.969 174.990 -0.129 0.000 1.215 291 C CA 1.832 60.738 59.018 -0.188 0.000 1.743 291 C CB -0.693 26.928 27.740 -0.198 0.000 2.044 291 C HN 0.514 nan 8.230 nan 0.000 0.464 292 K N -0.526 119.792 120.400 -0.136 0.000 2.002 292 K HA -0.198 4.120 4.320 -0.002 0.000 0.209 292 K C 2.207 178.698 176.600 -0.182 0.000 1.048 292 K CA 1.830 58.064 56.287 -0.088 0.000 0.930 292 K CB -0.420 32.033 32.500 -0.078 0.000 0.714 292 K HN 0.486 nan 8.250 nan 0.000 0.438 293 Q N -0.385 119.160 119.800 -0.426 0.000 2.167 293 Q HA -0.060 4.279 4.340 -0.002 0.000 0.202 293 Q C 1.941 177.804 176.000 -0.228 0.000 0.970 293 Q CA 1.665 57.199 55.803 -0.449 0.000 0.855 293 Q CB -0.098 28.079 28.738 -0.935 0.000 0.911 293 Q HN 0.561 nan 8.270 nan 0.000 0.438 294 G N 0.628 109.319 108.800 -0.182 0.000 3.189 294 G HA2 -0.075 3.883 3.960 -0.002 0.000 0.225 294 G HA3 -0.075 3.883 3.960 -0.002 0.000 0.225 294 G C 0.386 175.339 174.900 0.089 0.000 1.159 294 G CA -0.173 44.949 45.100 0.037 0.000 0.763 294 G HN 0.525 nan 8.290 nan 0.000 0.549 295 N N 0.792 119.533 118.700 0.069 0.000 2.707 295 N HA -0.154 4.585 4.740 -0.002 0.000 0.253 295 N C -0.630 175.023 175.510 0.238 0.000 0.998 295 N CA 0.090 53.249 53.050 0.182 0.000 0.751 295 N CB -0.259 38.308 38.487 0.134 0.000 0.920 295 N HN 0.199 nan 8.380 nan 0.000 0.539 296 E N 0.942 121.205 120.200 0.105 0.000 1.858 296 E HA 0.053 4.402 4.350 -0.002 0.000 0.278 296 E C -0.746 175.696 176.600 -0.263 0.000 1.172 296 E CA 0.608 56.995 56.400 -0.023 0.000 1.127 296 E CB -0.534 29.130 29.700 -0.060 0.000 1.084 296 E HN 0.273 nan 8.360 nan 0.000 0.455 297 F N -0.509 119.459 119.950 0.029 0.000 2.547 297 F HA 0.345 4.870 4.527 -0.002 0.000 0.316 297 F C 1.200 177.020 175.800 0.033 0.000 1.121 297 F CA -1.113 56.900 58.000 0.023 0.000 0.911 297 F CB 1.735 40.744 39.000 0.016 0.000 1.179 297 F HN 0.214 nan 8.300 nan 0.000 0.443 298 G N 1.546 110.438 108.800 0.153 0.000 2.138 298 G HA2 0.229 4.187 3.960 -0.002 0.000 0.256 298 G HA3 0.229 4.187 3.960 -0.002 0.000 0.256 298 G C 0.775 175.760 174.900 0.143 0.000 1.141 298 G CA 0.262 45.432 45.100 0.116 0.000 0.967 298 G HN 0.999 nan 8.290 nan 0.000 0.435 299 A N 2.710 125.611 122.820 0.134 0.000 2.239 299 A HA 0.149 4.468 4.320 -0.002 0.000 0.209 299 A C 2.077 179.787 177.584 0.211 0.000 1.171 299 A CA 1.804 53.928 52.037 0.145 0.000 0.768 299 A CB 0.066 19.133 19.000 0.112 0.000 0.790 299 A HN 0.585 nan 8.150 nan 0.000 0.478 300 T N -1.795 112.869 114.554 0.185 0.000 3.098 300 T HA 0.015 4.364 4.350 -0.002 0.000 0.246 300 T C 1.953 176.692 174.700 0.066 0.000 0.983 300 T CA 1.300 63.509 62.100 0.181 0.000 1.094 300 T CB 0.051 69.014 68.868 0.158 0.000 1.035 300 T HN 0.638 nan 8.240 nan 0.000 0.456 301 T N -1.119 113.470 114.554 0.059 0.000 3.040 301 T HA 0.434 4.782 4.350 -0.002 0.000 0.250 301 T C 1.866 176.604 174.700 0.062 0.000 1.058 301 T CA 0.932 63.054 62.100 0.036 0.000 0.988 301 T CB 0.213 69.093 68.868 0.020 0.000 0.993 301 T HN 0.511 nan 8.240 nan 0.000 0.519 302 G N 2.054 110.913 108.800 0.099 0.000 2.212 302 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.266 302 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.266 302 G C 0.298 175.323 174.900 0.209 0.000 0.978 302 G CA 0.023 45.205 45.100 0.136 0.000 0.632 302 G HN 0.684 nan 8.290 nan 0.000 0.537 303 R N 0.615 121.198 120.500 0.138 0.000 2.640 303 R HA 0.269 4.608 4.340 -0.002 0.000 0.270 303 R C 1.090 177.442 176.300 0.087 0.000 1.024 303 R CA -0.121 56.046 56.100 0.112 0.000 1.085 303 R CB 0.379 30.701 30.300 0.037 0.000 0.963 303 R HN 0.425 nan 8.270 nan 0.000 0.426 304 R N 2.726 123.226 120.500 0.001 0.000 2.537 304 R HA 0.029 4.368 4.340 -0.002 0.000 0.280 304 R C -0.414 175.685 176.300 -0.334 0.000 1.058 304 R CA 0.061 55.895 56.100 -0.443 0.000 1.057 304 R CB 0.583 30.690 30.300 -0.322 0.000 0.973 304 R HN 0.495 nan 8.270 nan 0.000 0.438 305 R N 3.553 123.800 120.500 -0.421 0.000 2.404 305 R HA 0.225 4.564 4.340 -0.002 0.000 0.291 305 R C -0.186 176.007 176.300 -0.179 0.000 1.025 305 R CA -0.663 55.305 56.100 -0.220 0.000 0.991 305 R CB 1.192 31.404 30.300 -0.148 0.000 1.053 305 R HN 0.553 nan 8.270 nan 0.000 0.479 306 R N 0.741 121.180 120.500 -0.100 0.000 2.490 306 R HA 0.140 4.479 4.340 -0.002 0.000 0.280 306 R C 0.051 176.416 176.300 0.108 0.000 1.077 306 R CA 0.084 56.162 56.100 -0.036 0.000 1.065 306 R CB 0.708 31.040 30.300 0.054 0.000 1.003 306 R HN 0.641 nan 8.270 nan 0.000 0.470 307 T N -1.130 113.420 114.554 -0.008 0.000 2.908 307 T HA 0.827 5.176 4.350 -0.002 0.000 0.290 307 T C 0.109 174.702 174.700 -0.177 0.000 1.034 307 T CA -0.833 61.299 62.100 0.052 0.000 1.010 307 T CB 2.354 71.174 68.868 -0.080 0.000 1.068 307 T HN 0.689 nan 8.240 nan 0.000 0.481 308 G N -0.403 108.396 108.800 -0.001 0.000 2.606 308 G HA2 0.547 4.505 3.960 -0.002 0.000 0.300 308 G HA3 0.547 4.505 3.960 -0.002 0.000 0.300 308 G C -1.799 173.110 174.900 0.014 0.000 1.360 308 G CA -1.277 43.674 45.100 -0.247 0.000 0.783 308 G HN 0.736 nan 8.290 nan 0.000 0.484 309 W N -0.785 120.634 121.300 0.199 0.000 2.086 309 W HA 0.532 5.191 4.660 -0.002 0.000 0.355 309 W C 0.521 177.265 176.519 0.375 0.000 1.313 309 W CA -0.652 56.845 57.345 0.254 0.000 1.358 309 W CB 0.703 30.270 29.460 0.178 0.000 1.166 309 W HN 0.338 nan 8.180 nan 0.000 0.630 310 L N 2.976 124.582 121.223 0.639 0.000 2.455 310 L HA 0.036 4.375 4.340 -0.002 0.000 0.272 310 L C -0.190 176.940 176.870 0.434 0.000 1.174 310 L CA 0.326 55.438 54.840 0.454 0.000 0.869 310 L CB -0.206 42.067 42.059 0.357 0.000 1.130 310 L HN 0.271 nan 8.230 nan 0.000 0.474 311 D N 3.137 123.772 120.400 0.391 0.000 2.485 311 D HA 0.154 4.793 4.640 -0.002 0.000 0.229 311 D C 0.789 177.214 176.300 0.208 0.000 1.101 311 D CA -0.112 54.116 54.000 0.381 0.000 0.906 311 D CB 0.936 42.060 40.800 0.540 0.000 1.019 311 D HN 0.711 nan 8.370 nan 0.000 0.516 312 T N 1.730 116.367 114.554 0.139 0.000 2.881 312 T HA -0.089 4.260 4.350 -0.002 0.000 0.270 312 T C 1.959 176.659 174.700 0.000 0.000 1.068 312 T CA 0.798 62.922 62.100 0.040 0.000 1.131 312 T CB 0.301 69.180 68.868 0.019 0.000 0.871 312 T HN 0.274 nan 8.240 nan 0.000 0.479 313 V N 1.526 121.423 119.914 -0.029 0.000 2.283 313 V HA -0.104 4.015 4.120 -0.002 0.000 0.243 313 V C 2.893 178.939 176.094 -0.079 0.000 1.039 313 V CA 1.605 63.787 62.300 -0.196 0.000 1.016 313 V CB -1.246 30.175 31.823 -0.670 0.000 0.650 313 V HN 0.496 nan 8.190 nan 0.000 0.449 314 A N 0.012 122.891 122.820 0.098 0.000 1.883 314 A HA -0.184 4.135 4.320 -0.002 0.000 0.217 314 A C 2.386 179.983 177.584 0.021 0.000 1.186 314 A CA 2.240 54.376 52.037 0.165 0.000 0.624 314 A CB -0.815 18.338 19.000 0.256 0.000 0.822 314 A HN 0.335 nan 8.150 nan 0.000 0.444 315 V N -0.351 119.567 119.914 0.008 0.000 2.407 315 V HA -0.264 3.855 4.120 -0.002 0.000 0.248 315 V C 2.580 178.704 176.094 0.049 0.000 1.055 315 V CA 2.298 64.602 62.300 0.006 0.000 1.049 315 V CB -0.814 30.997 31.823 -0.020 0.000 0.662 315 V HN 0.527 nan 8.190 nan 0.000 0.455 316 R N -0.369 120.144 120.500 0.022 0.000 2.193 316 R HA -0.161 4.178 4.340 -0.002 0.000 0.229 316 R C 2.416 178.707 176.300 -0.016 0.000 1.110 316 R CA 1.189 57.296 56.100 0.011 0.000 0.988 316 R CB -0.260 30.024 30.300 -0.027 0.000 0.871 316 R HN 0.342 nan 8.270 nan 0.000 0.458 317 R N 0.183 120.672 120.500 -0.019 0.000 2.119 317 R HA 0.058 4.397 4.340 -0.002 0.000 0.222 317 R C 1.783 178.057 176.300 -0.043 0.000 1.088 317 R CA 1.522 57.605 56.100 -0.028 0.000 0.984 317 R CB -0.349 29.957 30.300 0.009 0.000 0.884 317 R HN 0.191 nan 8.270 nan 0.000 0.447 318 A N -0.169 122.633 122.820 -0.029 0.000 1.930 318 A HA -0.043 4.276 4.320 -0.002 0.000 0.217 318 A C 2.197 179.747 177.584 -0.057 0.000 1.175 318 A CA 1.497 53.510 52.037 -0.040 0.000 0.627 318 A CB -0.561 18.431 19.000 -0.013 0.000 0.815 318 A HN 0.166 nan 8.150 nan 0.000 0.443 319 V N 1.196 121.088 119.914 -0.037 0.000 2.287 319 V HA -0.358 3.761 4.120 -0.002 0.000 0.248 319 V C 2.819 178.838 176.094 -0.124 0.000 1.053 319 V CA 2.391 64.631 62.300 -0.100 0.000 1.027 319 V CB -1.048 30.739 31.823 -0.060 0.000 0.646 319 V HN 0.907 nan 8.190 nan 0.000 0.447 320 Q N -0.309 119.431 119.800 -0.100 0.000 2.137 320 Q HA -0.051 4.287 4.340 -0.002 0.000 0.198 320 Q C 2.211 178.129 176.000 -0.137 0.000 0.960 320 Q CA 1.349 57.084 55.803 -0.113 0.000 0.847 320 Q CB -0.406 28.276 28.738 -0.094 0.000 0.915 320 Q HN 0.508 nan 8.270 nan 0.000 0.448 321 L N 1.058 122.190 121.223 -0.151 0.000 2.083 321 L HA -0.105 4.234 4.340 -0.002 0.000 0.209 321 L C 1.505 178.271 176.870 -0.174 0.000 1.083 321 L CA 0.944 55.660 54.840 -0.208 0.000 0.752 321 L CB -0.384 41.533 42.059 -0.237 0.000 0.899 321 L HN 0.366 nan 8.230 nan 0.000 0.433 322 N N -0.351 118.262 118.700 -0.145 0.000 2.280 322 N HA -0.009 4.729 4.740 -0.002 0.000 0.192 322 N C 0.387 175.798 175.510 -0.165 0.000 1.109 322 N CA 0.784 53.751 53.050 -0.139 0.000 0.855 322 N CB 0.382 38.801 38.487 -0.114 0.000 0.974 322 N HN 0.251 nan 8.380 nan 0.000 0.482 323 S N 0.198 115.796 115.700 -0.171 0.000 3.405 323 S HA -0.217 4.251 4.470 -0.002 0.000 0.373 323 S C 0.319 174.772 174.600 -0.245 0.000 0.939 323 S CA 0.166 58.254 58.200 -0.188 0.000 1.295 323 S CB -2.527 60.573 63.200 -0.167 0.000 0.919 323 S HN 0.325 nan 8.310 nan 0.000 0.535 324 L N 0.796 121.851 121.223 -0.281 0.000 2.506 324 L HA 0.126 4.465 4.340 -0.002 0.000 0.281 324 L C 1.621 178.216 176.870 -0.458 0.000 1.228 324 L CA 0.262 54.870 54.840 -0.388 0.000 0.850 324 L CB 0.388 42.141 42.059 -0.510 0.000 1.110 324 L HN 0.546 nan 8.230 nan 0.000 0.496 325 S N 0.068 115.389 115.700 -0.633 0.000 2.566 325 S HA 0.298 4.767 4.470 -0.002 0.000 0.234 325 S C 0.389 174.611 174.600 -0.629 0.000 1.075 325 S CA 0.404 58.126 58.200 -0.796 0.000 0.926 325 S CB 0.965 63.197 63.200 -1.614 0.000 0.811 325 S HN 0.875 nan 8.310 nan 0.000 0.518 326 G N -0.109 108.359 108.800 -0.554 0.000 2.608 326 G HA2 0.621 4.579 3.960 -0.002 0.000 0.291 326 G HA3 0.621 4.579 3.960 -0.002 0.000 0.291 326 G C -1.741 173.025 174.900 -0.223 0.000 1.425 326 G CA -0.764 44.185 45.100 -0.252 0.000 0.787 326 G HN 0.179 nan 8.290 nan 0.000 0.484 327 F N -0.833 119.129 119.950 0.019 0.000 2.523 327 F HA 0.612 5.138 4.527 -0.002 0.000 0.329 327 F C 0.392 176.208 175.800 0.027 0.000 1.061 327 F CA -0.700 57.307 58.000 0.012 0.000 0.967 327 F CB 2.430 41.424 39.000 -0.009 0.000 1.218 327 F HN 0.554 nan 8.300 nan 0.000 0.480 328 C N 4.508 123.965 119.300 0.262 0.000 2.316 328 C HA 0.634 5.093 4.460 -0.002 0.000 0.324 328 C C -0.915 174.131 174.990 0.094 0.000 1.226 328 C CA -0.861 58.236 59.018 0.133 0.000 1.450 328 C CB -0.488 27.303 27.740 0.085 0.000 2.123 328 C HN 0.697 nan 8.230 nan 0.000 0.454 329 L N 7.248 128.512 121.223 0.068 0.000 2.313 329 L HA 0.573 4.912 4.340 -0.002 0.000 0.282 329 L C 0.693 177.595 176.870 0.053 0.000 1.092 329 L CA 1.011 55.876 54.840 0.042 0.000 0.831 329 L CB 1.141 43.230 42.059 0.050 0.000 1.159 329 L HN 0.889 nan 8.230 nan 0.000 0.442 330 T N 1.078 115.658 114.554 0.043 0.000 2.888 330 T HA 0.503 4.852 4.350 -0.002 0.000 0.284 330 T C 0.067 174.814 174.700 0.078 0.000 1.017 330 T CA -0.681 61.444 62.100 0.042 0.000 1.022 330 T CB 1.251 70.122 68.868 0.005 0.000 1.013 330 T HN 0.641 nan 8.240 nan 0.000 0.465 331 K N 0.338 120.807 120.400 0.114 0.000 3.129 331 K HA -0.165 4.154 4.320 -0.002 0.000 0.273 331 K C 0.740 177.523 176.600 0.305 0.000 1.123 331 K CA 0.584 56.997 56.287 0.209 0.000 0.800 331 K CB -1.821 30.821 32.500 0.235 0.000 1.238 331 K HN 0.567 nan 8.250 nan 0.000 0.492 332 L N 1.994 123.376 121.223 0.265 0.000 2.083 332 L HA -0.158 4.181 4.340 -0.002 0.000 0.209 332 L C 2.142 179.241 176.870 0.381 0.000 1.083 332 L CA 2.486 57.534 54.840 0.346 0.000 0.752 332 L CB -0.327 41.883 42.059 0.252 0.000 0.899 332 L HN 0.383 nan 8.230 nan 0.000 0.433 333 D N -1.019 119.558 120.400 0.296 0.000 2.311 333 D HA -0.176 4.462 4.640 -0.002 0.000 0.212 333 D C 1.762 178.245 176.300 0.305 0.000 0.972 333 D CA 1.365 55.561 54.000 0.326 0.000 0.887 333 D CB -0.417 40.581 40.800 0.330 0.000 0.915 333 D HN 0.397 nan 8.370 nan 0.000 0.497 334 V N 0.807 120.883 119.914 0.270 0.000 2.951 334 V HA -0.068 4.051 4.120 -0.002 0.000 0.255 334 V C 2.447 178.592 176.094 0.084 0.000 1.088 334 V CA 0.525 62.906 62.300 0.136 0.000 1.109 334 V CB -0.246 31.666 31.823 0.149 0.000 0.724 334 V HN 0.229 nan 8.190 nan 0.000 0.471 335 L N -0.428 120.899 121.223 0.173 0.000 2.599 335 L HA 0.093 4.432 4.340 -0.002 0.000 0.230 335 L C 0.202 176.928 176.870 -0.239 0.000 1.141 335 L CA 0.045 54.882 54.840 -0.006 0.000 0.877 335 L CB -0.464 41.557 42.059 -0.064 0.000 1.009 335 L HN 0.299 nan 8.230 nan 0.000 0.447 336 D N 1.007 121.432 120.400 0.042 0.000 2.487 336 D HA 0.247 4.886 4.640 -0.002 0.000 0.243 336 D C 1.249 177.518 176.300 -0.052 0.000 1.154 336 D CA 1.377 55.390 54.000 0.022 0.000 0.876 336 D CB 1.025 41.981 40.800 0.260 0.000 1.161 336 D HN 0.280 nan 8.370 nan 0.000 0.478 337 G N 1.876 110.563 108.800 -0.188 0.000 2.284 337 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.230 337 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.230 337 G C 0.448 175.180 174.900 -0.281 0.000 1.021 337 G CA -0.249 44.763 45.100 -0.147 0.000 0.619 337 G HN 0.493 nan 8.290 nan 0.000 0.510 338 L N 0.712 121.690 121.223 -0.407 0.000 2.525 338 L HA 0.241 4.580 4.340 -0.002 0.000 0.278 338 L C 1.932 178.599 176.870 -0.337 0.000 1.218 338 L CA 0.087 54.671 54.840 -0.425 0.000 0.878 338 L CB 0.705 42.525 42.059 -0.399 0.000 1.127 338 L HN 0.139 nan 8.230 nan 0.000 0.492 339 K N 1.559 121.812 120.400 -0.245 0.000 2.026 339 K HA -0.122 4.197 4.320 -0.002 0.000 0.208 339 K C 0.059 176.560 176.600 -0.166 0.000 1.048 339 K CA 1.340 57.527 56.287 -0.167 0.000 0.929 339 K CB 0.188 32.612 32.500 -0.127 0.000 0.713 339 K HN 0.754 nan 8.250 nan 0.000 0.439 340 E N -1.480 118.608 120.200 -0.187 0.000 2.413 340 E HA 0.442 4.791 4.350 -0.002 0.000 0.277 340 E C -1.116 175.337 176.600 -0.246 0.000 0.958 340 E CA -1.115 55.169 56.400 -0.193 0.000 0.779 340 E CB 1.834 31.441 29.700 -0.155 0.000 1.278 340 E HN -0.101 nan 8.360 nan 0.000 0.456 341 V N -1.643 118.087 119.914 -0.306 0.000 3.155 341 V HA 0.833 4.952 4.120 -0.002 0.000 0.313 341 V C -0.966 174.776 176.094 -0.587 0.000 1.162 341 V CA -0.941 61.117 62.300 -0.404 0.000 1.048 341 V CB 1.643 33.273 31.823 -0.322 0.000 1.092 341 V HN 0.988 nan 8.190 nan 0.000 0.447 342 K N 1.125 121.030 120.400 -0.824 0.000 2.551 342 K HA 0.755 5.074 4.320 -0.002 0.000 0.269 342 K C -2.052 174.446 176.600 -0.170 0.000 0.949 342 K CA -0.956 54.953 56.287 -0.629 0.000 0.849 342 K CB 2.413 34.275 32.500 -1.065 0.000 1.411 342 K HN 0.694 nan 8.250 nan 0.000 0.432 343 L N 1.518 122.788 121.223 0.077 0.000 2.362 343 L HA 0.440 4.779 4.340 -0.002 0.000 0.275 343 L C -0.445 176.646 176.870 0.369 0.000 0.998 343 L CA -1.231 53.760 54.840 0.252 0.000 0.820 343 L CB 1.980 44.129 42.059 0.151 0.000 1.270 343 L HN 0.810 nan 8.230 nan 0.000 0.415 344 C N 3.778 123.334 119.300 0.427 0.000 2.627 344 C HA 0.269 4.727 4.460 -0.002 0.000 0.404 344 C C 1.631 176.704 174.990 0.138 0.000 1.340 344 C CA -0.276 58.898 59.018 0.259 0.000 1.758 344 C CB -0.139 27.766 27.740 0.276 0.000 2.501 344 C HN 0.713 nan 8.230 nan 0.000 0.588 345 V N 3.772 123.730 119.914 0.072 0.000 3.431 345 V HA 0.588 4.707 4.120 -0.002 0.000 0.253 345 V C 0.755 176.830 176.094 -0.032 0.000 1.184 345 V CA 0.925 63.239 62.300 0.023 0.000 1.104 345 V CB -0.976 30.865 31.823 0.029 0.000 0.799 345 V HN 1.264 nan 8.190 nan 0.000 0.462 346 A N -1.171 121.634 122.820 -0.025 0.000 2.586 346 A HA 0.791 5.110 4.320 -0.002 0.000 0.290 346 A C -2.053 175.589 177.584 0.096 0.000 1.086 346 A CA -0.520 51.480 52.037 -0.061 0.000 0.665 346 A CB 1.053 20.036 19.000 -0.029 0.000 1.279 346 A HN 0.142 nan 8.150 nan 0.000 0.423 347 Y N -0.015 120.259 120.300 -0.042 0.000 2.393 347 Y HA 0.734 5.283 4.550 -0.002 0.000 0.341 347 Y C 0.377 176.254 175.900 -0.039 0.000 0.988 347 Y CA -1.253 56.821 58.100 -0.044 0.000 1.078 347 Y CB 1.809 40.236 38.460 -0.055 0.000 1.203 347 Y HN 0.755 nan 8.280 nan 0.000 0.453 348 R N 3.204 123.779 120.500 0.125 0.000 2.207 348 R HA 0.410 4.748 4.340 -0.002 0.000 0.334 348 R C -0.864 175.465 176.300 0.048 0.000 1.013 348 R CA -0.387 55.749 56.100 0.061 0.000 0.858 348 R CB 0.208 30.527 30.300 0.032 0.000 1.094 348 R HN 0.465 nan 8.270 nan 0.000 0.457 349 M N 7.034 126.660 119.600 0.044 0.000 2.250 349 M HA 0.239 4.718 4.480 -0.002 0.000 0.344 349 M C -1.372 174.939 176.300 0.019 0.000 1.150 349 M CA -2.796 52.520 55.300 0.028 0.000 1.147 349 M CB 0.931 33.545 32.600 0.022 0.000 1.498 349 M HN 0.466 nan 8.290 nan 0.000 0.461 350 P HA -0.164 nan 4.420 nan 0.000 0.227 350 P C 0.163 177.473 177.300 0.016 0.000 1.145 350 P CA 1.291 64.401 63.100 0.017 0.000 0.769 350 P CB -0.081 31.632 31.700 0.021 0.000 0.769 351 D N -2.174 118.235 120.400 0.015 0.000 2.363 351 D HA 0.156 4.794 4.640 -0.002 0.000 0.214 351 D C 1.442 177.749 176.300 0.011 0.000 1.093 351 D CA 0.235 54.242 54.000 0.013 0.000 0.837 351 D CB -0.288 40.519 40.800 0.011 0.000 0.948 351 D HN 0.237 nan 8.370 nan 0.000 0.507 352 G N 0.671 109.479 108.800 0.013 0.000 2.279 352 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.223 352 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.223 352 G C 0.305 175.213 174.900 0.013 0.000 1.015 352 G CA -0.259 44.848 45.100 0.012 0.000 0.621 352 G HN 0.440 nan 8.290 nan 0.000 0.506 353 R N 1.360 121.867 120.500 0.012 0.000 2.590 353 R HA 0.447 4.786 4.340 -0.002 0.000 0.274 353 R C 0.150 176.459 176.300 0.016 0.000 1.061 353 R CA 0.061 56.167 56.100 0.010 0.000 1.081 353 R CB 0.801 31.104 30.300 0.005 0.000 0.984 353 R HN 0.477 nan 8.270 nan 0.000 0.448 354 E N 2.467 122.674 120.200 0.012 0.000 2.200 354 E HA 0.279 4.628 4.350 -0.002 0.000 0.283 354 E C -1.163 175.439 176.600 0.002 0.000 1.015 354 E CA -0.533 55.876 56.400 0.014 0.000 0.819 354 E CB 1.141 30.846 29.700 0.008 0.000 1.081 354 E HN 0.217 nan 8.360 nan 0.000 0.397 355 V N 3.173 123.089 119.914 0.003 0.000 3.040 355 V HA 0.289 4.407 4.120 -0.002 0.000 0.312 355 V C 0.507 176.546 176.094 -0.092 0.000 1.115 355 V CA -0.301 61.979 62.300 -0.033 0.000 0.998 355 V CB 2.376 34.187 31.823 -0.021 0.000 1.042 355 V HN 0.944 nan 8.190 nan 0.000 0.433 356 T N -2.380 112.097 114.554 -0.129 0.000 3.084 356 T HA 0.188 4.537 4.350 -0.002 0.000 0.270 356 T C 0.350 174.908 174.700 -0.237 0.000 1.008 356 T CA 0.337 62.321 62.100 -0.193 0.000 0.900 356 T CB -0.031 68.763 68.868 -0.124 0.000 1.084 356 T HN 0.777 nan 8.240 nan 0.000 0.538 357 T N 0.880 115.310 114.554 -0.208 0.000 2.918 357 T HA 0.629 4.978 4.350 -0.002 0.000 0.286 357 T C 0.105 174.657 174.700 -0.247 0.000 1.026 357 T CA -0.601 61.384 62.100 -0.192 0.000 1.031 357 T CB 1.645 70.445 68.868 -0.113 0.000 1.046 357 T HN 0.273 nan 8.240 nan 0.000 0.479 358 T N 0.313 114.727 114.554 -0.233 0.000 2.913 358 T HA 0.593 4.941 4.350 -0.002 0.000 0.287 358 T C -2.589 171.900 174.700 -0.352 0.000 1.008 358 T CA -1.560 60.355 62.100 -0.308 0.000 1.067 358 T CB 0.221 68.974 68.868 -0.192 0.000 0.996 358 T HN 0.451 nan 8.240 nan 0.000 0.513 359 P HA 0.236 nan 4.420 nan 0.000 0.273 359 P C 0.629 177.796 177.300 -0.222 0.000 1.250 359 P CA -0.740 62.071 63.100 -0.481 0.000 0.793 359 P CB 0.548 31.806 31.700 -0.737 0.000 1.011 360 L N -0.033 121.225 121.223 0.058 0.000 2.292 360 L HA 0.247 4.585 4.340 -0.002 0.000 0.196 360 L C 1.157 178.307 176.870 0.466 0.000 1.246 360 L CA 0.478 55.472 54.840 0.257 0.000 0.864 360 L CB -1.550 40.601 42.059 0.153 0.000 1.044 360 L HN 0.353 nan 8.230 nan 0.000 0.504 361 A N -0.270 122.753 122.820 0.338 0.000 2.520 361 A HA 0.310 4.628 4.320 -0.002 0.000 0.235 361 A C 1.405 179.290 177.584 0.502 0.000 1.065 361 A CA 0.603 52.863 52.037 0.372 0.000 0.764 361 A CB 0.307 19.467 19.000 0.267 0.000 1.002 361 A HN 0.532 nan 8.150 nan 0.000 0.502 362 A N 1.614 124.677 122.820 0.404 0.000 1.903 362 A HA -0.249 4.069 4.320 -0.002 0.000 0.219 362 A C 1.661 179.467 177.584 0.371 0.000 1.191 362 A CA 2.521 54.767 52.037 0.347 0.000 0.638 362 A CB -0.898 18.311 19.000 0.349 0.000 0.823 362 A HN 0.850 nan 8.150 nan 0.000 0.451 363 D N 0.238 120.815 120.400 0.295 0.000 2.133 363 D HA -0.137 4.501 4.640 -0.002 0.000 0.195 363 D C 1.339 177.775 176.300 0.228 0.000 0.997 363 D CA 1.519 55.655 54.000 0.227 0.000 0.840 363 D CB -0.357 40.550 40.800 0.178 0.000 0.947 363 D HN 0.517 nan 8.370 nan 0.000 0.452 364 D N -1.143 119.412 120.400 0.257 0.000 2.348 364 D HA -0.110 4.529 4.640 -0.002 0.000 0.216 364 D C 1.487 177.907 176.300 0.200 0.000 0.970 364 D CA 0.400 54.513 54.000 0.187 0.000 0.889 364 D CB -0.186 40.694 40.800 0.134 0.000 0.912 364 D HN 0.431 nan 8.370 nan 0.000 0.524 365 W N 1.355 122.713 121.300 0.097 0.000 2.863 365 W HA 0.037 4.696 4.660 -0.002 0.000 0.258 365 W C 2.164 178.704 176.519 0.035 0.000 1.298 365 W CA -0.375 57.014 57.345 0.072 0.000 1.451 365 W CB -0.032 29.488 29.460 0.100 0.000 1.107 365 W HN -0.185 nan 8.180 nan 0.000 0.641 366 K N 1.022 121.584 120.400 0.269 0.000 1.989 366 K HA -0.249 4.070 4.320 -0.002 0.000 0.230 366 K C 1.663 178.330 176.600 0.112 0.000 0.983 366 K CA 2.505 58.886 56.287 0.157 0.000 1.003 366 K CB -1.398 31.174 32.500 0.120 0.000 0.756 366 K HN 0.124 nan 8.250 nan 0.000 0.465 367 G N -0.161 108.688 108.800 0.081 0.000 3.609 367 G HA2 0.321 4.279 3.960 -0.002 0.000 0.280 367 G HA3 0.321 4.279 3.960 -0.002 0.000 0.280 367 G C -0.580 174.336 174.900 0.027 0.000 1.155 367 G CA -0.175 44.954 45.100 0.049 0.000 0.876 367 G HN 0.198 nan 8.290 nan 0.000 0.535 368 V N 1.012 120.940 119.914 0.023 0.000 2.637 368 V HA 0.212 4.331 4.120 -0.002 0.000 0.296 368 V C -0.059 175.977 176.094 -0.096 0.000 1.046 368 V CA -0.117 62.147 62.300 -0.060 0.000 1.066 368 V CB 1.412 33.141 31.823 -0.156 0.000 0.968 368 V HN 0.251 nan 8.190 nan 0.000 0.483 369 E N 5.645 125.790 120.200 -0.093 0.000 2.244 369 E HA 0.515 4.864 4.350 -0.002 0.000 0.266 369 E C -2.673 173.875 176.600 -0.086 0.000 0.914 369 E CA -2.027 54.331 56.400 -0.070 0.000 0.794 369 E CB 2.502 32.192 29.700 -0.017 0.000 1.210 369 E HN 0.399 nan 8.360 nan 0.000 0.414 370 P HA 0.413 nan 4.420 nan 0.000 0.298 370 P C -0.628 176.507 177.300 -0.275 0.000 1.314 370 P CA -0.693 62.307 63.100 -0.166 0.000 0.854 370 P CB 1.240 32.699 31.700 -0.401 0.000 1.019 371 I N 4.010 124.490 120.570 -0.149 0.000 2.321 371 I HA 0.338 4.507 4.170 -0.002 0.000 0.291 371 I C 0.185 176.240 176.117 -0.103 0.000 0.998 371 I CA -1.338 59.910 61.300 -0.087 0.000 1.227 371 I CB -0.340 37.660 38.000 0.001 0.000 1.368 371 I HN 0.299 nan 8.210 nan 0.000 0.466 372 Y N 3.540 123.866 120.300 0.044 0.000 2.457 372 Y HA 0.473 5.021 4.550 -0.002 0.000 0.333 372 Y C 0.579 176.464 175.900 -0.026 0.000 1.119 372 Y CA -0.818 57.282 58.100 -0.000 0.000 1.143 372 Y CB 1.337 39.752 38.460 -0.075 0.000 1.230 372 Y HN 0.458 nan 8.280 nan 0.000 0.469 373 E N 0.826 121.117 120.200 0.152 0.000 2.166 373 E HA 0.371 4.720 4.350 -0.002 0.000 0.275 373 E C -1.050 175.546 176.600 -0.006 0.000 0.941 373 E CA -0.641 55.797 56.400 0.063 0.000 0.784 373 E CB 1.363 31.097 29.700 0.056 0.000 1.115 373 E HN 0.519 nan 8.360 nan 0.000 0.399 374 T N 3.997 118.525 114.554 -0.044 0.000 2.795 374 T HA 0.460 4.809 4.350 -0.002 0.000 0.282 374 T C -0.022 174.640 174.700 -0.063 0.000 0.980 374 T CA -0.380 61.644 62.100 -0.127 0.000 1.012 374 T CB 0.593 69.373 68.868 -0.148 0.000 0.936 374 T HN 0.261 nan 8.240 nan 0.000 0.457 375 M N 2.952 122.513 119.600 -0.065 0.000 2.644 375 M HA 0.420 4.899 4.480 -0.002 0.000 0.304 375 M C -2.617 173.679 176.300 -0.005 0.000 1.215 375 M CA -2.543 52.767 55.300 0.017 0.000 0.871 375 M CB 2.375 35.053 32.600 0.131 0.000 1.740 375 M HN 0.192 nan 8.290 nan 0.000 0.464 376 P HA 0.109 nan 4.420 nan 0.000 0.271 376 P C -0.198 177.148 177.300 0.078 0.000 1.216 376 P CA 0.103 63.231 63.100 0.047 0.000 0.771 376 P CB 0.529 32.283 31.700 0.090 0.000 0.864 377 G N 2.150 110.914 108.800 -0.060 0.000 2.624 377 G HA2 0.508 4.467 3.960 -0.002 0.000 0.217 377 G HA3 0.508 4.467 3.960 -0.002 0.000 0.217 377 G C -1.290 173.642 174.900 0.055 0.000 1.506 377 G CA -0.472 44.451 45.100 -0.295 0.000 1.072 377 G HN 0.649 nan 8.290 nan 0.000 0.568 378 W N -2.666 118.616 121.300 -0.029 0.000 3.571 378 W HA 0.521 5.180 4.660 -0.002 0.000 0.294 378 W C 0.463 176.984 176.519 0.003 0.000 1.257 378 W CA -0.234 57.107 57.345 -0.008 0.000 1.206 378 W CB 0.658 30.120 29.460 0.003 0.000 1.325 378 W HN 0.619 nan 8.180 nan 0.000 0.546 379 S N -0.356 115.462 115.700 0.198 0.000 2.439 379 S HA 0.084 4.552 4.470 -0.002 0.000 0.224 379 S C 0.254 174.964 174.600 0.184 0.000 1.029 379 S CA 0.460 58.732 58.200 0.120 0.000 0.946 379 S CB -0.260 62.982 63.200 0.070 0.000 0.797 379 S HN 0.538 nan 8.310 nan 0.000 0.504 380 E N 2.341 122.678 120.200 0.228 0.000 2.436 380 E HA 0.319 4.668 4.350 -0.002 0.000 0.262 380 E C -0.269 176.480 176.600 0.247 0.000 1.063 380 E CA 0.085 56.597 56.400 0.187 0.000 0.944 380 E CB 0.405 30.184 29.700 0.133 0.000 0.950 380 E HN 0.233 nan 8.360 nan 0.000 0.444 381 S N 0.313 116.123 115.700 0.185 0.000 2.545 381 S HA 0.171 4.640 4.470 -0.002 0.000 0.275 381 S C 0.666 175.384 174.600 0.197 0.000 1.299 381 S CA -0.144 58.184 58.200 0.213 0.000 1.048 381 S CB 0.371 63.678 63.200 0.179 0.000 0.938 381 S HN 0.631 nan 8.310 nan 0.000 0.496 382 T N 2.398 117.093 114.554 0.236 0.000 3.044 382 T HA 0.251 4.600 4.350 -0.002 0.000 0.260 382 T C 0.341 175.129 174.700 0.148 0.000 1.019 382 T CA -0.367 61.820 62.100 0.146 0.000 0.921 382 T CB -0.377 68.555 68.868 0.107 0.000 1.053 382 T HN 0.475 nan 8.240 nan 0.000 0.533 383 F N 3.285 123.292 119.950 0.096 0.000 2.612 383 F HA 0.393 4.918 4.527 -0.002 0.000 0.389 383 F C 1.546 177.380 175.800 0.056 0.000 1.055 383 F CA 1.123 59.170 58.000 0.078 0.000 1.232 383 F CB -0.164 38.879 39.000 0.072 0.000 1.044 383 F HN 0.426 nan 8.300 nan 0.000 0.560 384 G N 3.618 111.958 108.800 -0.767 0.000 2.189 384 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.267 384 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.267 384 G C 0.086 174.883 174.900 -0.173 0.000 0.975 384 G CA 0.122 44.939 45.100 -0.471 0.000 0.644 384 G HN 0.777 nan 8.290 nan 0.000 0.537 385 V N 0.348 120.200 119.914 -0.102 0.000 2.599 385 V HA 0.269 4.388 4.120 -0.002 0.000 0.300 385 V C 1.406 177.466 176.094 -0.055 0.000 1.034 385 V CA 1.320 63.592 62.300 -0.046 0.000 1.115 385 V CB 1.448 33.259 31.823 -0.020 0.000 0.934 385 V HN 0.297 nan 8.190 nan 0.000 0.485 386 K N 2.044 122.422 120.400 -0.037 0.000 2.358 386 K HA 0.286 4.605 4.320 -0.002 0.000 0.200 386 K C -0.043 176.545 176.600 -0.020 0.000 1.030 386 K CA 0.214 56.483 56.287 -0.031 0.000 1.097 386 K CB 0.272 32.758 32.500 -0.024 0.000 0.862 386 K HN 0.683 nan 8.250 nan 0.000 0.534 387 D N -0.923 119.466 120.400 -0.019 0.000 2.756 387 D HA 0.206 4.845 4.640 -0.002 0.000 0.226 387 D C 0.337 176.625 176.300 -0.022 0.000 1.186 387 D CA -0.384 53.607 54.000 -0.016 0.000 0.845 387 D CB 1.656 42.450 40.800 -0.011 0.000 1.610 387 D HN -0.186 nan 8.370 nan 0.000 0.465 388 R N 0.245 120.733 120.500 -0.021 0.000 2.096 388 R HA -0.068 4.270 4.340 -0.002 0.000 0.235 388 R C 1.944 178.223 176.300 -0.034 0.000 1.127 388 R CA 1.063 57.145 56.100 -0.031 0.000 0.968 388 R CB -0.061 30.224 30.300 -0.024 0.000 0.861 388 R HN 0.295 nan 8.270 nan 0.000 0.440 389 S N 0.367 116.054 115.700 -0.023 0.000 2.387 389 S HA -0.147 4.322 4.470 -0.002 0.000 0.230 389 S C 1.970 176.557 174.600 -0.022 0.000 1.035 389 S CA 1.365 59.553 58.200 -0.019 0.000 1.014 389 S CB -0.417 62.777 63.200 -0.010 0.000 0.836 389 S HN 0.611 nan 8.310 nan 0.000 0.466 390 G N 0.666 109.453 108.800 -0.022 0.000 2.848 390 G HA2 0.240 4.198 3.960 -0.002 0.000 0.208 390 G HA3 0.240 4.198 3.960 -0.002 0.000 0.208 390 G C 0.236 175.113 174.900 -0.039 0.000 1.152 390 G CA -0.099 44.990 45.100 -0.018 0.000 0.789 390 G HN 0.365 nan 8.290 nan 0.000 0.531 391 L N 2.007 123.190 121.223 -0.066 0.000 2.289 391 L HA 0.343 4.682 4.340 -0.002 0.000 0.285 391 L C -1.910 174.872 176.870 -0.147 0.000 1.049 391 L CA -2.114 52.649 54.840 -0.129 0.000 0.804 391 L CB 1.771 43.745 42.059 -0.141 0.000 1.195 391 L HN -0.067 nan 8.230 nan 0.000 0.428 392 P HA 0.033 nan 4.420 nan 0.000 0.274 392 P C -0.082 177.112 177.300 -0.177 0.000 1.231 392 P CA -0.390 62.615 63.100 -0.158 0.000 0.790 392 P CB 1.223 32.843 31.700 -0.134 0.000 0.951 393 Q N 2.827 122.578 119.800 -0.082 0.000 2.133 393 Q HA -0.224 4.115 4.340 -0.002 0.000 0.208 393 Q C 2.158 178.123 176.000 -0.059 0.000 0.991 393 Q CA 2.808 58.578 55.803 -0.055 0.000 0.867 393 Q CB -1.346 27.387 28.738 -0.010 0.000 0.911 393 Q HN 0.587 nan 8.270 nan 0.000 0.417 394 A N -0.028 122.777 122.820 -0.024 0.000 1.940 394 A HA -0.135 4.184 4.320 -0.002 0.000 0.219 394 A C 2.260 179.773 177.584 -0.118 0.000 1.176 394 A CA 2.076 54.160 52.037 0.078 0.000 0.631 394 A CB -1.172 18.028 19.000 0.333 0.000 0.814 394 A HN 0.526 nan 8.150 nan 0.000 0.446 395 A N -0.213 122.217 122.820 -0.650 0.000 1.877 395 A HA -0.042 4.277 4.320 -0.002 0.000 0.216 395 A C 2.175 179.587 177.584 -0.288 0.000 1.186 395 A CA 1.469 52.912 52.037 -0.991 0.000 0.620 395 A CB -0.646 17.640 19.000 -1.191 0.000 0.822 395 A HN 0.471 nan 8.150 nan 0.000 0.443 396 L N -0.344 120.760 121.223 -0.198 0.000 2.042 396 L HA -0.268 4.071 4.340 -0.002 0.000 0.210 396 L C 2.413 179.278 176.870 -0.008 0.000 1.076 396 L CA 1.894 56.688 54.840 -0.077 0.000 0.749 396 L CB -0.853 41.168 42.059 -0.064 0.000 0.893 396 L HN 0.547 nan 8.230 nan 0.000 0.432 397 N N -1.058 117.652 118.700 0.017 0.000 2.084 397 N HA -0.265 4.474 4.740 -0.002 0.000 0.190 397 N C 1.924 177.512 175.510 0.130 0.000 1.030 397 N CA 1.305 54.395 53.050 0.068 0.000 0.849 397 N CB -0.244 38.294 38.487 0.086 0.000 1.012 397 N HN 0.214 nan 8.380 nan 0.000 0.423 398 Y N 2.293 122.614 120.300 0.036 0.000 2.053 398 Y HA -0.230 4.319 4.550 -0.002 0.000 0.277 398 Y C 2.113 178.041 175.900 0.047 0.000 1.159 398 Y CA 1.419 59.573 58.100 0.091 0.000 1.125 398 Y CB -0.547 38.040 38.460 0.212 0.000 0.969 398 Y HN 0.004 nan 8.280 nan 0.000 0.492 399 I N 0.260 120.880 120.570 0.084 0.000 2.074 399 I HA -0.438 3.730 4.170 -0.002 0.000 0.238 399 I C 2.497 178.581 176.117 -0.054 0.000 1.037 399 I CA 2.141 63.425 61.300 -0.025 0.000 1.301 399 I CB -0.644 37.362 38.000 0.010 0.000 1.016 399 I HN 0.148 nan 8.210 nan 0.000 0.400 400 K N 1.156 121.548 120.400 -0.014 0.000 2.059 400 K HA -0.277 4.042 4.320 -0.002 0.000 0.212 400 K C 2.130 178.715 176.600 -0.025 0.000 1.050 400 K CA 1.803 58.085 56.287 -0.009 0.000 0.927 400 K CB -0.322 32.181 32.500 0.006 0.000 0.714 400 K HN -0.006 nan 8.250 nan 0.000 0.447 401 R N 0.575 121.053 120.500 -0.037 0.000 2.081 401 R HA 0.038 4.377 4.340 -0.002 0.000 0.235 401 R C 2.149 178.393 176.300 -0.094 0.000 1.131 401 R CA 1.814 57.885 56.100 -0.049 0.000 0.960 401 R CB -0.605 29.680 30.300 -0.025 0.000 0.856 401 R HN 0.416 nan 8.270 nan 0.000 0.436 402 I N 0.315 120.774 120.570 -0.185 0.000 2.264 402 I HA -0.278 3.891 4.170 -0.002 0.000 0.248 402 I C 1.966 178.037 176.117 -0.078 0.000 1.111 402 I CA 1.644 62.823 61.300 -0.201 0.000 1.382 402 I CB -0.366 37.439 38.000 -0.326 0.000 1.060 402 I HN 0.307 nan 8.210 nan 0.000 0.418 403 E N 0.838 121.020 120.200 -0.030 0.000 2.028 403 E HA -0.233 4.116 4.350 -0.002 0.000 0.191 403 E C 2.103 178.720 176.600 0.027 0.000 0.988 403 E CA 1.227 57.651 56.400 0.040 0.000 0.799 403 E CB -0.147 29.574 29.700 0.035 0.000 0.755 403 E HN 0.473 nan 8.360 nan 0.000 0.447 404 E N 0.771 120.972 120.200 0.003 0.000 2.086 404 E HA -0.228 4.120 4.350 -0.002 0.000 0.200 404 E C 2.155 178.756 176.600 0.001 0.000 1.012 404 E CA 1.170 57.571 56.400 0.001 0.000 0.812 404 E CB -0.138 29.561 29.700 -0.003 0.000 0.743 404 E HN 0.201 nan 8.360 nan 0.000 0.453 405 L N 0.181 121.400 121.223 -0.006 0.000 2.141 405 L HA -0.127 4.211 4.340 -0.002 0.000 0.209 405 L C 2.695 179.572 176.870 0.011 0.000 1.094 405 L CA 1.491 56.328 54.840 -0.006 0.000 0.763 405 L CB -0.413 41.635 42.059 -0.019 0.000 0.908 405 L HN 0.333 nan 8.230 nan 0.000 0.437 406 T N -4.842 109.739 114.554 0.045 0.000 3.039 406 T HA 0.215 4.564 4.350 -0.002 0.000 0.250 406 T C 1.513 176.254 174.700 0.069 0.000 1.052 406 T CA 0.563 62.722 62.100 0.100 0.000 1.125 406 T CB 0.524 69.560 68.868 0.279 0.000 0.908 406 T HN 0.361 nan 8.240 nan 0.000 0.473 407 G N 0.650 109.483 108.800 0.055 0.000 2.132 407 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.234 407 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.234 407 G C -0.079 174.814 174.900 -0.013 0.000 0.989 407 G CA -0.054 45.052 45.100 0.011 0.000 0.676 407 G HN 0.821 nan 8.290 nan 0.000 0.522 408 V N 2.211 122.142 119.914 0.029 0.000 2.531 408 V HA 0.590 4.708 4.120 -0.002 0.000 0.301 408 V C -1.653 174.474 176.094 0.055 0.000 1.034 408 V CA -1.580 60.675 62.300 -0.075 0.000 0.865 408 V CB 2.361 33.953 31.823 -0.384 0.000 0.995 408 V HN 0.201 nan 8.190 nan 0.000 0.424 409 P HA 0.257 nan 4.420 nan 0.000 0.272 409 P C -0.588 176.800 177.300 0.146 0.000 1.223 409 P CA -0.096 63.045 63.100 0.070 0.000 0.784 409 P CB 1.322 33.043 31.700 0.036 0.000 0.923 410 I N 2.747 123.410 120.570 0.156 0.000 2.291 410 I HA 0.063 4.231 4.170 -0.002 0.000 0.292 410 I C 0.869 177.054 176.117 0.114 0.000 1.064 410 I CA 0.045 61.454 61.300 0.181 0.000 1.269 410 I CB 0.535 38.605 38.000 0.116 0.000 1.418 410 I HN 0.190 nan 8.210 nan 0.000 0.485 411 D N 6.366 126.839 120.400 0.121 0.000 2.348 411 D HA 0.284 4.923 4.640 -0.002 0.000 0.211 411 D C 0.233 176.563 176.300 0.050 0.000 0.998 411 D CA 0.999 55.048 54.000 0.082 0.000 0.873 411 D CB 0.543 41.407 40.800 0.106 0.000 0.925 411 D HN 0.321 nan 8.370 nan 0.000 0.524 412 I N 0.250 120.856 120.570 0.059 0.000 2.827 412 I HA 0.341 4.509 4.170 -0.002 0.000 0.298 412 I C -1.079 175.063 176.117 0.041 0.000 1.235 412 I CA -0.823 60.498 61.300 0.034 0.000 1.021 412 I CB 2.879 40.892 38.000 0.021 0.000 1.259 412 I HN -0.374 nan 8.210 nan 0.000 0.427 413 I N 2.788 123.373 120.570 0.024 0.000 2.498 413 I HA 0.332 4.501 4.170 -0.002 0.000 0.290 413 I C -0.377 175.748 176.117 0.013 0.000 1.032 413 I CA -0.461 60.855 61.300 0.026 0.000 1.073 413 I CB 2.196 40.208 38.000 0.020 0.000 1.251 413 I HN 0.416 nan 8.210 nan 0.000 0.426 414 S N 2.604 118.317 115.700 0.021 0.000 2.456 414 S HA 0.406 4.875 4.470 -0.002 0.000 0.316 414 S C 0.423 175.026 174.600 0.004 0.000 1.089 414 S CA -0.427 57.775 58.200 0.003 0.000 1.101 414 S CB 0.661 63.867 63.200 0.010 0.000 0.995 414 S HN 0.757 nan 8.310 nan 0.000 0.468 415 T N 1.202 115.723 114.554 -0.055 0.000 3.248 415 T HA 0.618 4.967 4.350 -0.002 0.000 0.271 415 T C 0.566 175.108 174.700 -0.263 0.000 1.005 415 T CA 0.043 62.086 62.100 -0.095 0.000 0.902 415 T CB -0.179 68.616 68.868 -0.123 0.000 1.102 415 T HN 1.037 nan 8.240 nan 0.000 0.548 416 G N 1.300 109.999 108.800 -0.169 0.000 2.340 416 G HA2 0.396 4.354 3.960 -0.002 0.000 0.300 416 G HA3 0.396 4.354 3.960 -0.002 0.000 0.300 416 G C -2.821 172.052 174.900 -0.045 0.000 1.488 416 G CA -0.808 44.176 45.100 -0.193 0.000 0.878 416 G HN -0.164 nan 8.290 nan 0.000 0.618 417 P HA -0.016 nan 4.420 nan 0.000 0.215 417 P C 0.495 177.814 177.300 0.031 0.000 1.153 417 P CA 0.788 63.925 63.100 0.062 0.000 0.853 417 P CB 0.212 31.979 31.700 0.112 0.000 0.788 418 D N -0.661 119.751 120.400 0.019 0.000 2.424 418 D HA -0.058 4.581 4.640 -0.002 0.000 0.244 418 D C 1.441 177.736 176.300 -0.010 0.000 1.134 418 D CA 0.001 54.007 54.000 0.010 0.000 0.881 418 D CB 0.599 41.408 40.800 0.014 0.000 1.191 418 D HN -0.125 nan 8.370 nan 0.000 0.445 419 R N 1.728 122.229 120.500 0.002 0.000 2.159 419 R HA -0.248 4.090 4.340 -0.002 0.000 0.252 419 R C 1.861 178.154 176.300 -0.011 0.000 1.144 419 R CA 2.488 58.588 56.100 -0.000 0.000 0.961 419 R CB -0.502 29.802 30.300 0.008 0.000 0.877 419 R HN 0.601 nan 8.270 nan 0.000 0.444 420 T N -2.131 112.413 114.554 -0.015 0.000 3.088 420 T HA 0.013 4.361 4.350 -0.002 0.000 0.259 420 T C 0.379 175.052 174.700 -0.045 0.000 1.122 420 T CA 0.429 62.516 62.100 -0.022 0.000 1.095 420 T CB 0.010 68.870 68.868 -0.014 0.000 0.930 420 T HN 0.393 nan 8.240 nan 0.000 0.508 421 E N 2.131 122.286 120.200 -0.076 0.000 2.110 421 E HA 0.287 4.636 4.350 -0.002 0.000 0.300 421 E C -0.661 175.880 176.600 -0.099 0.000 1.278 421 E CA -0.275 56.046 56.400 -0.132 0.000 1.365 421 E CB -0.030 29.522 29.700 -0.247 0.000 1.283 421 E HN 0.394 nan 8.360 nan 0.000 0.490 422 T N 0.699 115.217 114.554 -0.060 0.000 2.868 422 T HA 0.438 4.787 4.350 -0.002 0.000 0.306 422 T C -0.488 174.197 174.700 -0.026 0.000 1.224 422 T CA -0.771 61.307 62.100 -0.037 0.000 1.012 422 T CB 1.543 70.397 68.868 -0.022 0.000 1.221 422 T HN 0.122 nan 8.240 nan 0.000 0.499 423 M N 2.140 121.730 119.600 -0.016 0.000 2.253 423 M HA 0.522 5.001 4.480 -0.002 0.000 0.314 423 M C -1.402 174.896 176.300 -0.004 0.000 1.019 423 M CA -0.774 54.520 55.300 -0.010 0.000 0.932 423 M CB 1.430 34.025 32.600 -0.008 0.000 1.606 423 M HN 0.357 nan 8.290 nan 0.000 0.430 424 I N 4.569 125.137 120.570 -0.003 0.000 2.330 424 I HA 0.187 4.356 4.170 -0.002 0.000 0.286 424 I C 0.632 176.748 176.117 -0.001 0.000 1.025 424 I CA 0.128 61.426 61.300 -0.004 0.000 1.197 424 I CB 0.868 38.865 38.000 -0.006 0.000 1.358 424 I HN 0.769 nan 8.210 nan 0.000 0.467 425 L N 4.346 125.571 121.223 0.004 0.000 2.127 425 L HA 0.211 4.550 4.340 -0.002 0.000 0.203 425 L C 1.121 177.994 176.870 0.005 0.000 1.080 425 L CA 0.461 55.306 54.840 0.007 0.000 0.768 425 L CB -0.180 41.888 42.059 0.015 0.000 0.924 425 L HN 0.482 nan 8.230 nan 0.000 0.444 426 R N 0.619 121.118 120.500 -0.001 0.000 2.514 426 R HA 0.168 4.507 4.340 -0.002 0.000 0.296 426 R C -1.364 174.893 176.300 -0.071 0.000 1.012 426 R CA -0.547 55.543 56.100 -0.016 0.000 0.897 426 R CB 1.571 31.877 30.300 0.010 0.000 1.184 426 R HN -0.134 nan 8.270 nan 0.000 0.440 427 D N 5.694 126.046 120.400 -0.081 0.000 2.325 427 D HA 0.149 4.788 4.640 -0.002 0.000 0.251 427 D C -1.708 174.424 176.300 -0.279 0.000 1.196 427 D CA -2.211 51.711 54.000 -0.129 0.000 0.866 427 D CB 1.927 42.712 40.800 -0.025 0.000 1.101 427 D HN 0.324 nan 8.370 nan 0.000 0.476 428 P HA -0.140 nan 4.420 nan 0.000 0.217 428 P C 1.241 178.155 177.300 -0.643 0.000 1.151 428 P CA 1.135 63.594 63.100 -1.069 0.000 0.849 428 P CB 0.008 30.918 31.700 -1.317 0.000 0.787 429 F N -0.366 119.345 119.950 -0.399 0.000 2.234 429 F HA -0.169 4.357 4.527 -0.002 0.000 0.299 429 F C 2.028 177.642 175.800 -0.310 0.000 1.087 429 F CA 0.773 58.484 58.000 -0.481 0.000 1.340 429 F CB -0.431 38.228 39.000 -0.569 0.000 1.031 429 F HN -0.071 nan 8.300 nan 0.000 0.500 430 D N 0.065 120.470 120.400 0.009 0.000 2.097 430 D HA 0.099 4.738 4.640 -0.002 0.000 0.197 430 D C 0.890 177.197 176.300 0.012 0.000 0.984 430 D CA 1.497 55.521 54.000 0.040 0.000 0.826 430 D CB -0.067 40.757 40.800 0.040 0.000 0.973 430 D HN 0.257 nan 8.370 nan 0.000 0.460 431 A N 0.000 122.801 122.820 -0.032 0.000 2.254 431 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 431 A CA 0.000 52.052 52.037 0.025 0.000 0.836 431 A CB 0.000 19.027 19.000 0.046 0.000 0.831 431 A HN 0.000 nan 8.150 nan 0.000 0.486