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 1cqj_1_E DATA FIRST_RESID 1 DATA SEQUENCE MNLHEYQAKQ LFARYGLPAP VGYACTTPRE AEEAASKIGA GPWVVKCQVH DATA SEQUENCE AGGRGKAGGV KVVNSKEDIR AFAENWLGKR LVTYQTDANG QPVNQILVEA DATA SEQUENCE ATDIAKELYL GAVVDRSSRR VVFMASTEGG VEIEKVAEET PHLIHKVALD DATA SEQUENCE PLTGPMPYQG RELAFKLGLE GKLVQQFTKI FMGLATIFLE RDLALIEINP DATA SEQUENCE LVITKQGDLI CLDGKLGADG NALFRQPDLR EMRDQSQEDP REAQAAQWEL DATA SEQUENCE NYVALDGNIG CMVNGAGLAM GTMDIVKLHG GEPANFLDVG GGATKERVTE DATA SEQUENCE AFKIILSDDK VKAVLVNIFG GIVRCDLIAD GIIGAVAEVG VNVPVVVRLE DATA SEQUENCE GNNAELGAKK LADSGLNIIA AKGLTDAAQQ VVAAV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.159 176.300 -0.235 0.000 1.140 1 M CA 0.000 55.211 55.300 -0.149 0.000 0.988 1 M CB 0.000 32.528 32.600 -0.120 0.000 1.302 2 N N 3.853 122.343 118.700 -0.349 0.000 2.495 2 N HA 0.775 5.514 4.740 -0.002 0.000 0.280 2 N C -1.304 173.795 175.510 -0.685 0.000 1.168 2 N CA -0.725 51.981 53.050 -0.572 0.000 0.978 2 N CB 1.494 39.466 38.487 -0.858 0.000 1.191 2 N HN 0.447 nan 8.380 nan 0.000 0.497 3 L N 0.683 121.563 121.223 -0.572 0.000 2.323 3 L HA 0.432 4.771 4.340 -0.002 0.000 0.265 3 L C -0.008 176.670 176.870 -0.321 0.000 1.012 3 L CA -0.979 53.624 54.840 -0.394 0.000 0.820 3 L CB 1.488 43.368 42.059 -0.299 0.000 1.334 3 L HN 0.482 nan 8.230 nan 0.000 0.427 4 H N 0.585 119.591 119.070 -0.106 0.000 2.546 4 H HA 0.043 4.598 4.556 -0.002 0.000 0.365 4 H C 0.458 175.687 175.328 -0.165 0.000 1.220 4 H CA -0.011 56.008 56.048 -0.048 0.000 1.386 4 H CB 1.635 31.357 29.762 -0.066 0.000 1.510 4 H HN 0.685 nan 8.280 nan 0.000 0.591 5 E N 1.552 121.821 120.200 0.116 0.000 2.058 5 E HA -0.240 4.109 4.350 -0.002 0.000 0.194 5 E C 1.782 178.371 176.600 -0.019 0.000 0.997 5 E CA 1.500 57.916 56.400 0.027 0.000 0.801 5 E CB -0.175 29.578 29.700 0.087 0.000 0.746 5 E HN 0.700 nan 8.360 nan 0.000 0.450 6 Y N 0.565 120.863 120.300 -0.003 0.000 2.224 6 Y HA -0.157 4.392 4.550 -0.002 0.000 0.289 6 Y C 2.028 177.884 175.900 -0.073 0.000 1.146 6 Y CA 1.507 59.582 58.100 -0.041 0.000 1.182 6 Y CB -0.640 37.799 38.460 -0.035 0.000 0.983 6 Y HN 0.035 nan 8.280 nan 0.000 0.524 7 Q N 0.877 120.208 119.800 -0.782 0.000 2.079 7 Q HA -0.090 4.249 4.340 -0.002 0.000 0.200 7 Q C 2.661 178.411 176.000 -0.418 0.000 0.974 7 Q CA 1.385 56.818 55.803 -0.617 0.000 0.840 7 Q CB -0.345 28.032 28.738 -0.602 0.000 0.898 7 Q HN 0.679 nan 8.270 nan 0.000 0.430 8 A N 1.381 123.925 122.820 -0.460 0.000 1.930 8 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 8 A C 1.924 178.880 177.584 -1.046 0.000 1.175 8 A CA 1.411 53.016 52.037 -0.720 0.000 0.627 8 A CB -0.254 18.351 19.000 -0.658 0.000 0.815 8 A HN 0.151 nan 8.150 nan 0.000 0.443 9 K N -0.603 119.446 120.400 -0.586 0.000 2.057 9 K HA -0.153 4.166 4.320 -0.002 0.000 0.206 9 K C 2.367 178.857 176.600 -0.183 0.000 1.050 9 K CA 1.563 57.654 56.287 -0.327 0.000 0.935 9 K CB -0.171 32.296 32.500 -0.056 0.000 0.715 9 K HN 0.608 nan 8.250 nan 0.000 0.439 10 Q N 0.289 119.996 119.800 -0.155 0.000 2.030 10 Q HA -0.182 4.157 4.340 -0.002 0.000 0.204 10 Q C 2.024 177.995 176.000 -0.049 0.000 0.986 10 Q CA 1.089 56.853 55.803 -0.065 0.000 0.843 10 Q CB -0.101 28.610 28.738 -0.044 0.000 0.904 10 Q HN 0.186 nan 8.270 nan 0.000 0.420 11 L N -0.004 121.137 121.223 -0.136 0.000 2.043 11 L HA -0.206 4.133 4.340 -0.002 0.000 0.212 11 L C 2.181 179.160 176.870 0.181 0.000 1.075 11 L CA 1.817 56.642 54.840 -0.026 0.000 0.752 11 L CB -1.073 40.878 42.059 -0.180 0.000 0.891 11 L HN 0.232 nan 8.230 nan 0.000 0.432 12 F N -0.083 119.877 119.950 0.018 0.000 2.134 12 F HA -0.131 4.396 4.527 -0.001 0.000 0.299 12 F C 2.591 178.433 175.800 0.068 0.000 1.097 12 F CA 0.751 58.764 58.000 0.022 0.000 1.264 12 F CB -1.606 37.383 39.000 -0.018 0.000 1.001 12 F HN 0.110 nan 8.300 nan 0.000 0.479 13 A N 0.545 123.514 122.820 0.248 0.000 1.908 13 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 13 A C 2.445 180.098 177.584 0.114 0.000 1.181 13 A CA 1.450 53.569 52.037 0.136 0.000 0.627 13 A CB -0.600 18.444 19.000 0.073 0.000 0.818 13 A HN 0.238 nan 8.150 nan 0.000 0.445 14 R N -1.689 118.891 120.500 0.133 0.000 2.105 14 R HA -0.153 4.186 4.340 -0.002 0.000 0.239 14 R C 1.118 177.416 176.300 -0.004 0.000 1.135 14 R CA 1.553 57.689 56.100 0.059 0.000 0.967 14 R CB -0.536 29.811 30.300 0.079 0.000 0.861 14 R HN 0.676 nan 8.270 nan 0.000 0.442 15 Y N -0.085 120.235 120.300 0.033 0.000 2.470 15 Y HA 0.212 4.761 4.550 -0.002 0.000 0.284 15 Y C 1.389 177.287 175.900 -0.002 0.000 1.188 15 Y CA 0.308 58.416 58.100 0.013 0.000 1.269 15 Y CB 0.177 38.649 38.460 0.020 0.000 1.094 15 Y HN 0.317 nan 8.280 nan 0.000 0.518 16 G N 0.578 109.446 108.800 0.114 0.000 2.160 16 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.251 16 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.251 16 G C 0.033 174.957 174.900 0.039 0.000 1.008 16 G CA 0.076 45.209 45.100 0.056 0.000 0.724 16 G HN 0.290 nan 8.290 nan 0.000 0.514 17 L N 0.975 122.229 121.223 0.053 0.000 2.399 17 L HA 0.502 4.841 4.340 -0.002 0.000 0.266 17 L C -1.426 175.434 176.870 -0.018 0.000 1.114 17 L CA -1.964 52.849 54.840 -0.045 0.000 0.804 17 L CB 1.022 42.976 42.059 -0.175 0.000 1.146 17 L HN 0.019 nan 8.230 nan 0.000 0.451 18 P HA 0.424 nan 4.420 nan 0.000 0.296 18 P C -1.380 175.925 177.300 0.009 0.000 1.306 18 P CA -0.299 62.793 63.100 -0.013 0.000 0.818 18 P CB 1.991 33.678 31.700 -0.023 0.000 0.969 19 A N 4.867 127.721 122.820 0.058 0.000 2.515 19 A HA 0.819 5.138 4.320 -0.002 0.000 0.296 19 A C -2.675 174.941 177.584 0.054 0.000 1.094 19 A CA -1.632 50.458 52.037 0.087 0.000 0.718 19 A CB 0.880 19.984 19.000 0.172 0.000 1.307 19 A HN 0.415 nan 8.150 nan 0.000 0.408 20 P HA 0.299 nan 4.420 nan 0.000 0.272 20 P C -0.322 176.991 177.300 0.022 0.000 1.230 20 P CA -0.134 62.989 63.100 0.039 0.000 0.788 20 P CB 0.578 32.306 31.700 0.048 0.000 0.949 21 V N 1.217 121.142 119.914 0.018 0.000 2.529 21 V HA 0.462 4.581 4.120 -0.002 0.000 0.292 21 V C 1.159 177.231 176.094 -0.036 0.000 1.028 21 V CA 1.115 63.400 62.300 -0.025 0.000 1.074 21 V CB 0.022 31.859 31.823 0.025 0.000 0.958 21 V HN 0.997 nan 8.190 nan 0.000 0.481 22 G N 3.974 112.655 108.800 -0.198 0.000 2.608 22 G HA2 0.665 4.624 3.960 -0.002 0.000 0.291 22 G HA3 0.665 4.624 3.960 -0.002 0.000 0.291 22 G C -2.195 172.433 174.900 -0.452 0.000 1.425 22 G CA -0.536 44.474 45.100 -0.150 0.000 0.787 22 G HN 0.393 nan 8.290 nan 0.000 0.484 23 Y N -0.499 119.797 120.300 -0.007 0.000 2.433 23 Y HA 0.638 5.187 4.550 -0.002 0.000 0.337 23 Y C 0.390 176.233 175.900 -0.094 0.000 1.026 23 Y CA -0.712 57.361 58.100 -0.045 0.000 1.037 23 Y CB 2.539 40.966 38.460 -0.055 0.000 1.245 23 Y HN 0.823 nan 8.280 nan 0.000 0.443 24 A N 2.319 125.115 122.820 -0.040 0.000 2.320 24 A HA 0.658 4.977 4.320 -0.002 0.000 0.287 24 A C -0.735 176.745 177.584 -0.174 0.000 1.181 24 A CA -0.325 51.561 52.037 -0.253 0.000 0.831 24 A CB -0.265 18.310 19.000 -0.708 0.000 1.102 24 A HN 0.821 nan 8.150 nan 0.000 0.513 25 C N 1.422 120.635 119.300 -0.146 0.000 2.493 25 C HA 0.703 5.162 4.460 -0.002 0.000 0.326 25 C C 1.627 176.552 174.990 -0.108 0.000 1.200 25 C CA 0.188 59.146 59.018 -0.101 0.000 1.739 25 C CB 1.419 29.123 27.740 -0.060 0.000 2.300 25 C HN 0.942 nan 8.230 nan 0.000 0.500 26 T N -2.563 111.939 114.554 -0.087 0.000 3.044 26 T HA 0.246 4.595 4.350 -0.002 0.000 0.260 26 T C 0.324 174.997 174.700 -0.045 0.000 1.019 26 T CA 0.301 62.358 62.100 -0.071 0.000 0.921 26 T CB -0.117 68.710 68.868 -0.068 0.000 1.053 26 T HN 0.882 nan 8.240 nan 0.000 0.533 27 T N -1.597 112.932 114.554 -0.041 0.000 2.900 27 T HA 0.556 4.905 4.350 -0.002 0.000 0.303 27 T C -2.735 171.948 174.700 -0.027 0.000 1.142 27 T CA -1.630 60.452 62.100 -0.031 0.000 1.007 27 T CB 2.011 70.859 68.868 -0.034 0.000 1.156 27 T HN -0.343 nan 8.240 nan 0.000 0.490 28 P HA -0.038 nan 4.420 nan 0.000 0.219 28 P C 1.538 178.817 177.300 -0.035 0.000 1.146 28 P CA 0.677 63.771 63.100 -0.011 0.000 0.808 28 P CB 0.143 31.840 31.700 -0.005 0.000 0.779 29 R N 0.514 120.989 120.500 -0.042 0.000 2.066 29 R HA -0.133 4.206 4.340 -0.002 0.000 0.232 29 R C 2.031 178.283 176.300 -0.080 0.000 1.131 29 R CA 1.526 57.592 56.100 -0.057 0.000 0.955 29 R CB -0.459 29.811 30.300 -0.050 0.000 0.851 29 R HN 0.134 nan 8.270 nan 0.000 0.432 30 E N -0.025 120.129 120.200 -0.076 0.000 2.077 30 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 30 E C 1.952 178.481 176.600 -0.118 0.000 0.989 30 E CA 1.194 57.536 56.400 -0.098 0.000 0.800 30 E CB -0.109 29.543 29.700 -0.079 0.000 0.746 30 E HN 0.500 nan 8.360 nan 0.000 0.452 31 A N 2.014 124.782 122.820 -0.087 0.000 1.865 31 A HA -0.281 4.038 4.320 -0.002 0.000 0.217 31 A C 2.111 179.602 177.584 -0.155 0.000 1.191 31 A CA 1.984 53.968 52.037 -0.087 0.000 0.623 31 A CB -0.704 18.282 19.000 -0.024 0.000 0.826 31 A HN 0.433 nan 8.150 nan 0.000 0.444 32 E N -0.083 120.033 120.200 -0.140 0.000 2.150 32 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 32 E C 1.554 178.016 176.600 -0.231 0.000 0.985 32 E CA 1.343 57.631 56.400 -0.188 0.000 0.814 32 E CB -0.363 29.262 29.700 -0.125 0.000 0.752 32 E HN 0.728 nan 8.360 nan 0.000 0.466 33 E N 0.427 120.509 120.200 -0.197 0.000 2.347 33 E HA -0.048 4.301 4.350 -0.002 0.000 0.196 33 E C 1.922 178.343 176.600 -0.298 0.000 1.008 33 E CA 0.577 56.850 56.400 -0.212 0.000 0.852 33 E CB 0.034 29.631 29.700 -0.171 0.000 0.783 33 E HN 0.455 nan 8.360 nan 0.000 0.505 34 A N 1.432 124.046 122.820 -0.343 0.000 1.969 34 A HA -0.097 4.222 4.320 -0.002 0.000 0.218 34 A C 2.328 179.675 177.584 -0.395 0.000 1.169 34 A CA 1.319 53.096 52.037 -0.433 0.000 0.635 34 A CB -0.475 18.363 19.000 -0.271 0.000 0.810 34 A HN 0.304 nan 8.150 nan 0.000 0.445 35 A N -0.264 122.240 122.820 -0.527 0.000 1.863 35 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 35 A C 2.455 179.894 177.584 -0.241 0.000 1.233 35 A CA 2.465 54.020 52.037 -0.804 0.000 0.655 35 A CB -1.244 17.211 19.000 -0.908 0.000 0.839 35 A HN 0.460 nan 8.150 nan 0.000 0.454 36 S N -0.696 114.914 115.700 -0.151 0.000 2.423 36 S HA -0.092 4.377 4.470 -0.002 0.000 0.231 36 S C 1.880 176.482 174.600 0.003 0.000 1.014 36 S CA 1.426 59.623 58.200 -0.005 0.000 0.965 36 S CB -0.224 62.957 63.200 -0.031 0.000 0.785 36 S HN 0.581 nan 8.310 nan 0.000 0.495 37 K N 0.731 121.075 120.400 -0.094 0.000 2.097 37 K HA 0.062 4.381 4.320 -0.002 0.000 0.205 37 K C 1.787 178.460 176.600 0.122 0.000 1.050 37 K CA 1.007 57.250 56.287 -0.073 0.000 0.938 37 K CB -0.175 32.090 32.500 -0.391 0.000 0.718 37 K HN 0.355 nan 8.250 nan 0.000 0.442 38 I N -0.119 120.560 120.570 0.182 0.000 2.333 38 I HA -0.100 4.069 4.170 -0.002 0.000 0.246 38 I C 1.329 177.617 176.117 0.285 0.000 1.106 38 I CA 0.893 62.386 61.300 0.321 0.000 1.411 38 I CB -0.006 38.243 38.000 0.415 0.000 1.082 38 I HN 0.366 nan 8.210 nan 0.000 0.420 39 G N -0.125 108.864 108.800 0.316 0.000 2.236 39 G HA2 0.171 4.130 3.960 -0.002 0.000 0.231 39 G HA3 0.171 4.130 3.960 -0.002 0.000 0.231 39 G C -0.892 174.189 174.900 0.302 0.000 1.334 39 G CA -0.332 44.911 45.100 0.238 0.000 1.137 39 G HN 0.393 nan 8.290 nan 0.000 0.482 40 A N -0.067 122.822 122.820 0.116 0.000 2.386 40 A HA 0.755 5.074 4.320 -0.002 0.000 0.248 40 A C 1.280 178.641 177.584 -0.371 0.000 1.082 40 A CA 1.222 53.250 52.037 -0.015 0.000 0.789 40 A CB 0.152 19.115 19.000 -0.062 0.000 1.025 40 A HN 2.309 nan 8.150 nan 0.000 0.490 41 G N 0.409 108.708 108.800 -0.835 0.000 2.570 41 G HA2 0.492 4.451 3.960 -0.002 0.000 0.276 41 G HA3 0.492 4.451 3.960 -0.002 0.000 0.276 41 G C -1.910 172.497 174.900 -0.820 0.000 1.346 41 G CA -0.633 43.433 45.100 -1.723 0.000 1.034 41 G HN 0.707 nan 8.290 nan 0.000 0.512 42 P HA 0.356 nan 4.420 nan 0.000 0.282 42 P C -0.840 176.014 177.300 -0.743 0.000 1.287 42 P CA -0.395 62.263 63.100 -0.737 0.000 0.792 42 P CB 1.251 32.777 31.700 -0.289 0.000 1.163 43 W N -1.659 119.630 121.300 -0.020 0.000 2.975 43 W HA 0.413 5.072 4.660 -0.002 0.000 0.342 43 W C -1.149 175.339 176.519 -0.052 0.000 1.168 43 W CA -0.684 56.648 57.345 -0.023 0.000 1.141 43 W CB 1.918 31.368 29.460 -0.016 0.000 1.445 43 W HN -0.061 nan 8.180 nan 0.000 0.560 44 V N 2.520 122.550 119.914 0.193 0.000 2.427 44 V HA 0.409 4.528 4.120 -0.002 0.000 0.286 44 V C -0.009 176.083 176.094 -0.003 0.000 1.034 44 V CA -0.870 61.462 62.300 0.053 0.000 0.893 44 V CB 1.071 32.919 31.823 0.042 0.000 0.982 44 V HN 0.310 nan 8.190 nan 0.000 0.452 45 V N 2.295 122.108 119.914 -0.168 0.000 2.448 45 V HA 0.725 4.844 4.120 -0.002 0.000 0.295 45 V C -0.622 175.343 176.094 -0.216 0.000 1.025 45 V CA -0.884 61.261 62.300 -0.258 0.000 0.859 45 V CB 1.374 32.843 31.823 -0.591 0.000 0.988 45 V HN 0.883 nan 8.190 nan 0.000 0.431 46 K N 3.712 124.114 120.400 0.004 0.000 2.426 46 K HA 0.607 4.926 4.320 -0.002 0.000 0.254 46 K C -1.006 175.651 176.600 0.094 0.000 0.936 46 K CA -0.434 55.890 56.287 0.061 0.000 0.801 46 K CB 2.067 34.587 32.500 0.034 0.000 1.139 46 K HN 0.784 nan 8.250 nan 0.000 0.424 47 C N 2.469 121.788 119.300 0.033 0.000 2.676 47 C HA 0.074 4.533 4.460 -0.002 0.000 0.416 47 C C 0.334 175.290 174.990 -0.057 0.000 1.299 47 C CA -0.420 58.533 59.018 -0.107 0.000 2.048 47 C CB -0.166 27.339 27.740 -0.392 0.000 2.713 47 C HN 0.597 nan 8.230 nan 0.000 0.624 48 Q N 2.406 122.172 119.800 -0.057 0.000 2.466 48 Q HA 0.486 4.825 4.340 -0.002 0.000 0.242 48 Q C -0.415 175.617 176.000 0.054 0.000 1.046 48 Q CA -0.050 55.755 55.803 0.004 0.000 0.841 48 Q CB 1.183 29.867 28.738 -0.090 0.000 1.193 48 Q HN 0.727 nan 8.270 nan 0.000 0.508 49 V N -1.284 118.714 119.914 0.141 0.000 2.914 49 V HA 0.409 4.528 4.120 -0.002 0.000 0.314 49 V C 0.844 177.028 176.094 0.150 0.000 1.084 49 V CA -0.797 61.575 62.300 0.119 0.000 0.963 49 V CB 1.854 33.673 31.823 -0.006 0.000 1.025 49 V HN 0.565 nan 8.190 nan 0.000 0.432 50 H N 1.923 120.981 119.070 -0.020 0.000 2.387 50 H HA 0.239 4.794 4.556 -0.002 0.000 0.299 50 H C 1.530 176.807 175.328 -0.086 0.000 1.090 50 H CA 1.545 57.518 56.048 -0.125 0.000 1.332 50 H CB -0.228 29.431 29.762 -0.171 0.000 1.386 50 H HN 0.992 nan 8.280 nan 0.000 0.516 51 A N 0.560 123.408 122.820 0.047 0.000 2.386 51 A HA 0.479 4.798 4.320 -0.002 0.000 0.246 51 A C 1.221 178.757 177.584 -0.081 0.000 1.089 51 A CA 0.308 52.322 52.037 -0.038 0.000 0.790 51 A CB -0.017 18.939 19.000 -0.073 0.000 1.042 51 A HN 0.409 nan 8.150 nan 0.000 0.497 52 G N -1.989 106.719 108.800 -0.152 0.000 2.552 52 G HA2 0.570 4.529 3.960 -0.002 0.000 0.318 52 G HA3 0.570 4.529 3.960 -0.002 0.000 0.318 52 G C 0.815 175.498 174.900 -0.362 0.000 1.240 52 G CA -0.136 44.857 45.100 -0.178 0.000 1.002 52 G HN 2.236 nan 8.290 nan 0.000 0.493 53 G N -0.964 107.681 108.800 -0.258 0.000 2.160 53 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.244 53 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.244 53 G C 1.128 175.951 174.900 -0.128 0.000 1.022 53 G CA 0.678 45.633 45.100 -0.241 0.000 0.741 53 G HN 0.721 nan 8.290 nan 0.000 0.508 54 R N -0.170 120.273 120.500 -0.095 0.000 2.148 54 R HA 0.066 4.404 4.340 -0.002 0.000 0.223 54 R C 2.922 179.205 176.300 -0.027 0.000 1.088 54 R CA 1.222 57.273 56.100 -0.082 0.000 0.985 54 R CB -0.281 29.972 30.300 -0.079 0.000 0.880 54 R HN 0.429 nan 8.270 nan 0.000 0.451 55 G N 1.944 110.751 108.800 0.012 0.000 2.453 55 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.215 55 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.215 55 G C 1.083 176.027 174.900 0.072 0.000 1.201 55 G CA 0.807 45.935 45.100 0.047 0.000 0.784 55 G HN 0.144 nan 8.290 nan 0.000 0.545 56 K N 1.432 121.884 120.400 0.085 0.000 2.034 56 K HA -0.023 4.296 4.320 -0.002 0.000 0.214 56 K C 2.594 179.259 176.600 0.108 0.000 1.051 56 K CA 1.450 57.803 56.287 0.109 0.000 0.931 56 K CB -0.964 31.629 32.500 0.155 0.000 0.715 56 K HN 0.282 nan 8.250 nan 0.000 0.446 57 A N 0.010 122.883 122.820 0.088 0.000 2.259 57 A HA 0.181 4.500 4.320 -0.002 0.000 0.212 57 A C 1.363 179.044 177.584 0.162 0.000 1.178 57 A CA 1.072 53.172 52.037 0.104 0.000 0.734 57 A CB -0.910 18.119 19.000 0.049 0.000 0.774 57 A HN 0.458 nan 8.150 nan 0.000 0.481 58 G N -2.387 106.505 108.800 0.154 0.000 2.182 58 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.248 58 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.248 58 G C 0.826 175.894 174.900 0.279 0.000 1.042 58 G CA 0.363 45.612 45.100 0.248 0.000 0.775 58 G HN 1.347 nan 8.290 nan 0.000 0.501 59 G N -1.478 107.343 108.800 0.035 0.000 3.126 59 G HA2 0.486 4.445 3.960 -0.002 0.000 0.224 59 G HA3 0.486 4.445 3.960 -0.002 0.000 0.224 59 G C 0.199 175.165 174.900 0.111 0.000 1.142 59 G CA 0.696 45.677 45.100 -0.198 0.000 0.759 59 G HN 1.028 nan 8.290 nan 0.000 0.550 60 V N 0.420 120.416 119.914 0.137 0.000 2.638 60 V HA 0.579 4.698 4.120 -0.002 0.000 0.306 60 V C -0.623 175.484 176.094 0.021 0.000 1.052 60 V CA -0.824 61.509 62.300 0.056 0.000 0.885 60 V CB 2.013 33.852 31.823 0.027 0.000 0.999 60 V HN 0.140 nan 8.190 nan 0.000 0.424 61 K N 2.711 123.025 120.400 -0.143 0.000 2.536 61 K HA 0.738 5.057 4.320 -0.002 0.000 0.269 61 K C -1.794 174.728 176.600 -0.129 0.000 0.965 61 K CA -0.846 55.371 56.287 -0.117 0.000 0.860 61 K CB 3.030 35.450 32.500 -0.133 0.000 1.423 61 K HN 0.346 nan 8.250 nan 0.000 0.438 62 V N 2.441 122.327 119.914 -0.047 0.000 2.370 62 V HA 0.401 4.520 4.120 -0.002 0.000 0.283 62 V C -0.179 175.921 176.094 0.009 0.000 1.023 62 V CA -0.698 61.593 62.300 -0.015 0.000 0.857 62 V CB 1.269 33.087 31.823 -0.008 0.000 0.985 62 V HN 0.591 nan 8.190 nan 0.000 0.443 63 V N 2.301 122.253 119.914 0.064 0.000 3.113 63 V HA 0.681 4.800 4.120 -0.002 0.000 0.316 63 V C 0.174 176.374 176.094 0.176 0.000 1.125 63 V CA -0.696 61.670 62.300 0.111 0.000 1.026 63 V CB 2.462 34.351 31.823 0.110 0.000 1.080 63 V HN 0.631 nan 8.190 nan 0.000 0.444 64 N N 0.750 119.546 118.700 0.161 0.000 2.197 64 N HA 0.166 4.905 4.740 -0.002 0.000 0.201 64 N C 0.334 176.020 175.510 0.293 0.000 1.148 64 N CA 0.754 53.883 53.050 0.131 0.000 0.883 64 N CB 0.923 39.436 38.487 0.043 0.000 1.012 64 N HN 0.947 nan 8.380 nan 0.000 0.507 65 S N -0.897 115.009 115.700 0.343 0.000 2.595 65 S HA 0.448 4.917 4.470 -0.002 0.000 0.281 65 S C 0.669 175.378 174.600 0.181 0.000 1.117 65 S CA -0.758 57.623 58.200 0.301 0.000 0.873 65 S CB 2.729 66.020 63.200 0.151 0.000 1.108 65 S HN -0.170 nan 8.310 nan 0.000 0.477 66 K N 0.665 121.100 120.400 0.058 0.000 2.063 66 K HA -0.148 4.171 4.320 -0.002 0.000 0.208 66 K C 1.513 178.088 176.600 -0.041 0.000 1.048 66 K CA 2.025 58.249 56.287 -0.104 0.000 0.928 66 K CB -0.301 32.135 32.500 -0.106 0.000 0.713 66 K HN 0.635 nan 8.250 nan 0.000 0.442 67 E N 1.155 121.362 120.200 0.010 0.000 2.085 67 E HA -0.191 4.158 4.350 -0.002 0.000 0.194 67 E C 1.637 178.262 176.600 0.042 0.000 0.994 67 E CA 1.373 57.785 56.400 0.021 0.000 0.801 67 E CB -0.265 29.453 29.700 0.030 0.000 0.743 67 E HN 0.234 nan 8.360 nan 0.000 0.453 68 D N 0.048 120.488 120.400 0.065 0.000 2.144 68 D HA -0.109 4.530 4.640 -0.002 0.000 0.199 68 D C 1.954 178.316 176.300 0.102 0.000 0.984 68 D CA 0.735 54.790 54.000 0.092 0.000 0.834 68 D CB -0.107 40.758 40.800 0.107 0.000 0.955 68 D HN 0.212 nan 8.370 nan 0.000 0.465 69 I N 0.676 121.275 120.570 0.049 0.000 2.163 69 I HA -0.272 3.897 4.170 -0.002 0.000 0.240 69 I C 2.583 178.751 176.117 0.085 0.000 1.081 69 I CA 0.894 62.212 61.300 0.029 0.000 1.353 69 I CB -0.164 37.765 38.000 -0.118 0.000 1.054 69 I HN -0.054 nan 8.210 nan 0.000 0.407 70 R N 2.050 122.569 120.500 0.031 0.000 2.096 70 R HA -0.199 4.140 4.340 -0.002 0.000 0.240 70 R C 2.217 178.561 176.300 0.073 0.000 1.139 70 R CA 2.135 58.255 56.100 0.033 0.000 0.952 70 R CB -0.847 29.454 30.300 0.001 0.000 0.854 70 R HN 0.310 nan 8.270 nan 0.000 0.436 71 A N 0.012 122.882 122.820 0.084 0.000 1.892 71 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 71 A C 2.222 179.889 177.584 0.140 0.000 1.188 71 A CA 1.619 53.708 52.037 0.087 0.000 0.631 71 A CB -1.009 18.044 19.000 0.088 0.000 0.822 71 A HN 0.553 nan 8.150 nan 0.000 0.447 72 F N 0.782 120.770 119.950 0.064 0.000 2.102 72 F HA -0.085 4.441 4.527 -0.002 0.000 0.298 72 F C 2.596 178.507 175.800 0.184 0.000 1.105 72 F CA 1.340 59.429 58.000 0.149 0.000 1.239 72 F CB -0.520 38.583 39.000 0.171 0.000 0.991 72 F HN 0.262 nan 8.300 nan 0.000 0.474 73 A N 0.144 123.137 122.820 0.288 0.000 1.883 73 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 73 A C 2.125 179.738 177.584 0.047 0.000 1.186 73 A CA 2.040 54.169 52.037 0.153 0.000 0.624 73 A CB -1.015 18.055 19.000 0.117 0.000 0.822 73 A HN 0.571 nan 8.150 nan 0.000 0.444 74 E N -0.531 119.681 120.200 0.019 0.000 2.110 74 E HA -0.193 4.156 4.350 -0.002 0.000 0.193 74 E C 1.956 178.497 176.600 -0.099 0.000 0.988 74 E CA 0.966 57.348 56.400 -0.030 0.000 0.804 74 E CB -0.276 29.407 29.700 -0.028 0.000 0.745 74 E HN 0.709 nan 8.360 nan 0.000 0.458 75 N N -0.505 118.090 118.700 -0.175 0.000 2.244 75 N HA -0.140 4.599 4.740 -0.002 0.000 0.183 75 N C 1.177 176.377 175.510 -0.518 0.000 1.016 75 N CA 1.008 53.819 53.050 -0.398 0.000 0.866 75 N CB 0.089 38.243 38.487 -0.555 0.000 0.980 75 N HN 0.239 nan 8.380 nan 0.000 0.430 76 W N 0.894 122.035 121.300 -0.265 0.000 2.777 76 W HA 0.365 5.024 4.660 -0.002 0.000 0.260 76 W C 0.398 176.826 176.519 -0.153 0.000 1.194 76 W CA -0.672 56.524 57.345 -0.249 0.000 1.447 76 W CB -0.037 29.177 29.460 -0.409 0.000 1.009 76 W HN -0.181 nan 8.180 nan 0.000 0.613 77 L N 1.576 122.866 121.223 0.111 0.000 2.578 77 L HA 0.127 4.466 4.340 -0.002 0.000 0.279 77 L C 1.554 178.447 176.870 0.038 0.000 1.227 77 L CA 1.440 56.313 54.840 0.055 0.000 0.900 77 L CB -0.200 41.872 42.059 0.021 0.000 1.144 77 L HN 0.507 nan 8.230 nan 0.000 0.496 78 G N 1.840 110.660 108.800 0.034 0.000 2.225 78 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.254 78 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.254 78 G C 0.271 175.194 174.900 0.038 0.000 0.988 78 G CA 0.094 45.208 45.100 0.023 0.000 0.625 78 G HN 0.505 nan 8.290 nan 0.000 0.527 79 K N 0.348 120.795 120.400 0.079 0.000 2.132 79 K HA 0.777 5.096 4.320 -0.002 0.000 0.241 79 K C 0.731 177.415 176.600 0.140 0.000 1.000 79 K CA -0.586 55.761 56.287 0.099 0.000 0.911 79 K CB 0.602 33.168 32.500 0.110 0.000 1.093 79 K HN 0.312 nan 8.250 nan 0.000 0.460 80 R N 0.754 121.334 120.500 0.132 0.000 2.428 80 R HA 0.446 4.785 4.340 -0.002 0.000 0.294 80 R C -0.815 175.594 176.300 0.182 0.000 1.000 80 R CA -1.055 55.114 56.100 0.115 0.000 0.960 80 R CB 0.820 31.163 30.300 0.073 0.000 1.076 80 R HN 0.292 nan 8.270 nan 0.000 0.475 81 L N 2.650 123.931 121.223 0.097 0.000 2.322 81 L HA 0.403 4.742 4.340 -0.002 0.000 0.281 81 L C -1.129 175.761 176.870 0.033 0.000 1.014 81 L CA -0.551 54.327 54.840 0.063 0.000 0.815 81 L CB 1.993 43.931 42.059 -0.201 0.000 1.247 81 L HN 0.313 nan 8.230 nan 0.000 0.421 82 V N 4.195 124.152 119.914 0.071 0.000 2.384 82 V HA 0.648 4.767 4.120 -0.002 0.000 0.287 82 V C 0.324 176.435 176.094 0.029 0.000 1.020 82 V CA -0.097 62.231 62.300 0.046 0.000 0.850 82 V CB 1.299 33.163 31.823 0.069 0.000 0.987 82 V HN 0.944 nan 8.190 nan 0.000 0.436 83 T N 1.031 115.574 114.554 -0.018 0.000 2.910 83 T HA 0.447 4.796 4.350 -0.002 0.000 0.287 83 T C 0.699 175.385 174.700 -0.024 0.000 1.050 83 T CA -0.442 61.622 62.100 -0.059 0.000 1.011 83 T CB 1.325 70.072 68.868 -0.202 0.000 1.195 83 T HN 0.637 nan 8.240 nan 0.000 0.540 84 Y N -0.371 119.944 120.300 0.025 0.000 2.680 84 Y HA 0.240 4.789 4.550 -0.002 0.000 0.303 84 Y C 1.701 177.611 175.900 0.017 0.000 1.166 84 Y CA 0.384 58.497 58.100 0.021 0.000 1.344 84 Y CB -0.777 37.695 38.460 0.020 0.000 1.002 84 Y HN 0.637 nan 8.280 nan 0.000 0.537 85 Q N 0.614 120.313 119.800 -0.168 0.000 2.217 85 Q HA 0.150 4.489 4.340 -0.002 0.000 0.217 85 Q C 0.278 176.257 176.000 -0.034 0.000 0.844 85 Q CA 0.389 56.145 55.803 -0.079 0.000 0.957 85 Q CB 0.759 29.363 28.738 -0.223 0.000 1.127 85 Q HN 0.559 nan 8.270 nan 0.000 0.503 86 T N -1.597 112.941 114.554 -0.027 0.000 2.952 86 T HA 0.288 4.637 4.350 -0.002 0.000 0.286 86 T C 0.190 174.903 174.700 0.023 0.000 1.024 86 T CA -0.865 61.232 62.100 -0.004 0.000 1.029 86 T CB 1.597 70.459 68.868 -0.010 0.000 1.094 86 T HN 0.032 nan 8.240 nan 0.000 0.515 87 D N 1.093 121.508 120.400 0.026 0.000 2.249 87 D HA 0.278 4.917 4.640 -0.002 0.000 0.269 87 D C 1.682 178.005 176.300 0.038 0.000 1.220 87 D CA 0.038 54.059 54.000 0.033 0.000 1.016 87 D CB -0.508 40.311 40.800 0.032 0.000 1.133 87 D HN 0.671 nan 8.370 nan 0.000 0.533 88 A N -1.018 121.826 122.820 0.039 0.000 2.067 88 A HA -0.092 4.227 4.320 -0.002 0.000 0.217 88 A C 1.795 179.404 177.584 0.041 0.000 1.156 88 A CA 0.669 52.731 52.037 0.041 0.000 0.683 88 A CB -0.631 18.392 19.000 0.038 0.000 0.808 88 A HN 0.505 nan 8.150 nan 0.000 0.455 89 N N 0.024 118.747 118.700 0.039 0.000 2.300 89 N HA 0.142 4.881 4.740 -0.002 0.000 0.179 89 N C 1.185 176.719 175.510 0.041 0.000 1.016 89 N CA 1.087 54.160 53.050 0.039 0.000 0.876 89 N CB -0.268 38.242 38.487 0.038 0.000 0.979 89 N HN 0.615 nan 8.380 nan 0.000 0.432 90 G N 0.801 109.623 108.800 0.036 0.000 2.760 90 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.246 90 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.246 90 G C -1.091 173.821 174.900 0.021 0.000 1.359 90 G CA -0.617 44.501 45.100 0.029 0.000 0.861 90 G HN 0.261 nan 8.290 nan 0.000 0.541 91 Q N 0.540 120.344 119.800 0.008 0.000 2.306 91 Q HA 0.532 4.871 4.340 -0.002 0.000 0.265 91 Q C -2.389 173.613 176.000 0.003 0.000 1.022 91 Q CA -1.858 53.944 55.803 -0.002 0.000 0.853 91 Q CB 2.841 31.565 28.738 -0.023 0.000 1.327 91 Q HN 0.559 nan 8.270 nan 0.000 0.449 92 P HA 0.017 nan 4.420 nan 0.000 0.271 92 P C -0.566 176.733 177.300 -0.001 0.000 1.220 92 P CA -0.015 63.094 63.100 0.014 0.000 0.768 92 P CB 0.728 32.435 31.700 0.011 0.000 0.848 93 V N 5.087 125.007 119.914 0.009 0.000 2.368 93 V HA 0.171 4.290 4.120 -0.002 0.000 0.266 93 V C 1.209 177.292 176.094 -0.019 0.000 1.045 93 V CA -0.039 62.248 62.300 -0.023 0.000 0.899 93 V CB 0.245 32.055 31.823 -0.022 0.000 1.006 93 V HN 0.550 nan 8.190 nan 0.000 0.470 94 N N 3.627 122.295 118.700 -0.055 0.000 2.171 94 N HA 0.176 4.915 4.740 -0.002 0.000 0.212 94 N C -0.009 175.448 175.510 -0.089 0.000 1.184 94 N CA 0.026 53.043 53.050 -0.055 0.000 0.888 94 N CB 1.235 39.694 38.487 -0.046 0.000 1.038 94 N HN 0.700 nan 8.380 nan 0.000 0.517 95 Q N 0.493 120.219 119.800 -0.123 0.000 2.353 95 Q HA 0.431 4.770 4.340 -0.002 0.000 0.275 95 Q C -1.323 174.610 176.000 -0.112 0.000 1.029 95 Q CA -0.587 55.122 55.803 -0.157 0.000 0.848 95 Q CB 2.730 31.294 28.738 -0.289 0.000 1.390 95 Q HN -0.073 nan 8.270 nan 0.000 0.401 96 I N 2.351 122.879 120.570 -0.069 0.000 2.404 96 I HA 0.360 4.529 4.170 -0.002 0.000 0.293 96 I C -0.546 175.558 176.117 -0.021 0.000 0.992 96 I CA -0.799 60.511 61.300 0.016 0.000 1.149 96 I CB 1.404 39.475 38.000 0.119 0.000 1.315 96 I HN 0.539 nan 8.210 nan 0.000 0.446 97 L N 7.845 129.073 121.223 0.009 0.000 2.289 97 L HA 0.545 4.884 4.340 -0.002 0.000 0.285 97 L C -0.669 176.222 176.870 0.036 0.000 1.049 97 L CA -0.141 54.705 54.840 0.009 0.000 0.804 97 L CB 1.443 43.528 42.059 0.045 0.000 1.195 97 L HN 0.302 nan 8.230 nan 0.000 0.428 98 V N 5.795 125.740 119.914 0.052 0.000 2.376 98 V HA 0.497 4.616 4.120 -0.002 0.000 0.287 98 V C -0.297 175.871 176.094 0.123 0.000 1.015 98 V CA -0.535 61.802 62.300 0.062 0.000 0.834 98 V CB 1.038 32.864 31.823 0.005 0.000 1.001 98 V HN 0.904 nan 8.190 nan 0.000 0.428 99 E N 3.899 124.180 120.200 0.134 0.000 2.378 99 E HA 0.884 5.233 4.350 -0.002 0.000 0.265 99 E C -0.397 176.339 176.600 0.226 0.000 0.932 99 E CA -1.146 55.348 56.400 0.157 0.000 0.795 99 E CB 2.169 31.924 29.700 0.091 0.000 1.296 99 E HN 0.578 nan 8.360 nan 0.000 0.438 100 A N 0.763 123.704 122.820 0.202 0.000 2.445 100 A HA 0.513 4.832 4.320 -0.002 0.000 0.242 100 A C 0.307 177.937 177.584 0.078 0.000 1.075 100 A CA 0.146 52.286 52.037 0.171 0.000 0.777 100 A CB 0.122 19.195 19.000 0.122 0.000 1.013 100 A HN 0.703 nan 8.150 nan 0.000 0.493 101 A N 1.651 124.475 122.820 0.007 0.000 2.386 101 A HA 0.561 4.880 4.320 -0.002 0.000 0.248 101 A C 0.517 178.095 177.584 -0.011 0.000 1.082 101 A CA 0.221 52.249 52.037 -0.016 0.000 0.789 101 A CB -0.043 18.913 19.000 -0.074 0.000 1.025 101 A HN 0.859 nan 8.150 nan 0.000 0.490 102 T N 1.644 116.197 114.554 -0.002 0.000 2.807 102 T HA 0.331 4.680 4.350 -0.002 0.000 0.279 102 T C -0.966 173.732 174.700 -0.003 0.000 0.993 102 T CA -0.438 61.663 62.100 0.002 0.000 0.970 102 T CB 1.028 69.905 68.868 0.015 0.000 0.950 102 T HN 0.577 nan 8.240 nan 0.000 0.441 103 D N 3.357 123.753 120.400 -0.006 0.000 2.402 103 D HA 0.176 4.815 4.640 -0.002 0.000 0.235 103 D C 0.325 176.627 176.300 0.004 0.000 1.226 103 D CA 0.032 54.029 54.000 -0.005 0.000 0.918 103 D CB 0.466 41.261 40.800 -0.009 0.000 1.043 103 D HN 0.459 nan 8.370 nan 0.000 0.506 104 I N 1.944 122.519 120.570 0.007 0.000 2.452 104 I HA 0.070 4.239 4.170 -0.002 0.000 0.287 104 I C 1.339 177.465 176.117 0.015 0.000 1.079 104 I CA -0.247 61.062 61.300 0.014 0.000 1.387 104 I CB 1.384 39.395 38.000 0.019 0.000 1.404 104 I HN 0.297 nan 8.210 nan 0.000 0.522 105 A N 6.133 128.964 122.820 0.017 0.000 1.920 105 A HA 0.123 4.442 4.320 -0.002 0.000 0.209 105 A C 0.865 178.462 177.584 0.022 0.000 1.229 105 A CA 0.823 52.870 52.037 0.017 0.000 0.671 105 A CB 0.283 19.293 19.000 0.016 0.000 0.886 105 A HN 0.663 nan 8.150 nan 0.000 0.461 106 K N 0.218 120.634 120.400 0.027 0.000 2.527 106 K HA 0.461 4.780 4.320 -0.002 0.000 0.260 106 K C -1.879 174.746 176.600 0.043 0.000 0.937 106 K CA -0.275 56.032 56.287 0.033 0.000 0.826 106 K CB 1.539 34.058 32.500 0.032 0.000 1.359 106 K HN 0.202 nan 8.250 nan 0.000 0.434 107 E N 3.883 124.112 120.200 0.050 0.000 2.145 107 E HA 0.387 4.736 4.350 -0.002 0.000 0.270 107 E C -0.587 176.064 176.600 0.085 0.000 0.906 107 E CA -0.686 55.752 56.400 0.064 0.000 0.761 107 E CB 1.351 31.089 29.700 0.063 0.000 1.116 107 E HN 0.394 nan 8.360 nan 0.000 0.408 108 L N 1.972 123.257 121.223 0.103 0.000 2.299 108 L HA 0.582 4.921 4.340 -0.002 0.000 0.268 108 L C -0.884 176.104 176.870 0.195 0.000 1.012 108 L CA -1.303 53.623 54.840 0.144 0.000 0.816 108 L CB 0.958 43.106 42.059 0.148 0.000 1.355 108 L HN 0.526 nan 8.230 nan 0.000 0.457 109 Y N 1.045 121.400 120.300 0.092 0.000 2.373 109 Y HA 0.660 5.209 4.550 -0.002 0.000 0.336 109 Y C -1.537 174.440 175.900 0.129 0.000 0.979 109 Y CA -0.874 57.278 58.100 0.087 0.000 1.080 109 Y CB 1.709 40.204 38.460 0.059 0.000 1.190 109 Y HN 0.346 nan 8.280 nan 0.000 0.446 110 L N 5.556 126.442 121.223 -0.562 0.000 2.408 110 L HA 1.002 5.341 4.340 -0.002 0.000 0.268 110 L C -0.764 175.735 176.870 -0.618 0.000 0.986 110 L CA -0.196 54.472 54.840 -0.286 0.000 0.820 110 L CB 2.171 44.179 42.059 -0.084 0.000 1.303 110 L HN 0.821 nan 8.230 nan 0.000 0.411 111 G N 2.443 111.089 108.800 -0.257 0.000 2.646 111 G HA2 0.866 4.824 3.960 -0.002 0.000 0.291 111 G HA3 0.866 4.824 3.960 -0.002 0.000 0.291 111 G C -2.226 172.515 174.900 -0.265 0.000 1.445 111 G CA -0.079 44.882 45.100 -0.232 0.000 0.814 111 G HN 0.985 nan 8.290 nan 0.000 0.495 112 A N -0.887 121.702 122.820 -0.384 0.000 2.572 112 A HA 1.037 5.356 4.320 -0.002 0.000 0.295 112 A C -0.518 176.911 177.584 -0.259 0.000 1.072 112 A CA -0.130 51.495 52.037 -0.686 0.000 0.691 112 A CB 1.768 19.800 19.000 -1.613 0.000 1.291 112 A HN 2.377 nan 8.150 nan 0.000 0.404 113 V N -2.065 117.697 119.914 -0.253 0.000 3.282 113 V HA 0.759 4.878 4.120 -0.002 0.000 0.295 113 V C -0.996 175.046 176.094 -0.086 0.000 1.451 113 V CA -0.904 61.379 62.300 -0.029 0.000 1.062 113 V CB 1.173 32.993 31.823 -0.006 0.000 1.128 113 V HN 0.981 nan 8.190 nan 0.000 0.456 114 V N 2.050 121.986 119.914 0.037 0.000 2.385 114 V HA 0.352 4.471 4.120 -0.002 0.000 0.269 114 V C -0.044 176.051 176.094 0.000 0.000 1.043 114 V CA 0.156 62.464 62.300 0.013 0.000 0.906 114 V CB 0.919 32.791 31.823 0.082 0.000 0.995 114 V HN 0.992 nan 8.190 nan 0.000 0.467 115 D N 5.207 125.598 120.400 -0.016 0.000 2.365 115 D HA 0.143 4.782 4.640 -0.002 0.000 0.237 115 D C 1.277 177.579 176.300 0.003 0.000 1.190 115 D CA -0.236 53.761 54.000 -0.005 0.000 0.867 115 D CB 0.762 41.559 40.800 -0.005 0.000 1.050 115 D HN 0.399 nan 8.370 nan 0.000 0.491 116 R N 2.030 122.534 120.500 0.005 0.000 2.120 116 R HA -0.127 4.212 4.340 -0.002 0.000 0.234 116 R C 1.962 178.266 176.300 0.007 0.000 1.123 116 R CA 0.809 56.914 56.100 0.007 0.000 0.975 116 R CB -0.176 30.127 30.300 0.005 0.000 0.866 116 R HN 0.386 nan 8.270 nan 0.000 0.446 117 S N 0.620 116.324 115.700 0.006 0.000 2.345 117 S HA -0.109 4.360 4.470 -0.002 0.000 0.220 117 S C 1.886 176.492 174.600 0.009 0.000 1.031 117 S CA 1.798 60.002 58.200 0.007 0.000 0.996 117 S CB -0.054 63.150 63.200 0.006 0.000 0.882 117 S HN 0.448 nan 8.310 nan 0.000 0.445 118 S N 0.521 116.227 115.700 0.011 0.000 2.593 118 S HA 0.291 4.760 4.470 -0.002 0.000 0.217 118 S C 0.490 175.099 174.600 0.015 0.000 0.966 118 S CA -0.142 58.066 58.200 0.014 0.000 0.914 118 S CB -0.413 62.798 63.200 0.017 0.000 0.776 118 S HN 0.612 nan 8.310 nan 0.000 0.523 119 R N 0.905 121.413 120.500 0.013 0.000 3.336 119 R HA -0.108 4.231 4.340 -0.002 0.000 0.260 119 R C -0.768 175.540 176.300 0.014 0.000 1.032 119 R CA 0.465 56.574 56.100 0.015 0.000 0.693 119 R CB -1.480 28.830 30.300 0.017 0.000 1.134 119 R HN 0.373 nan 8.270 nan 0.000 0.433 120 R N -0.609 119.895 120.500 0.006 0.000 2.799 120 R HA 0.466 4.805 4.340 -0.002 0.000 0.270 120 R C -0.482 175.796 176.300 -0.038 0.000 1.010 120 R CA -1.076 55.023 56.100 -0.002 0.000 0.916 120 R CB 1.419 31.725 30.300 0.010 0.000 1.228 120 R HN -0.036 nan 8.270 nan 0.000 0.469 121 V N 2.049 121.916 119.914 -0.078 0.000 2.406 121 V HA 0.277 4.396 4.120 -0.002 0.000 0.272 121 V C -0.032 175.986 176.094 -0.125 0.000 1.043 121 V CA -0.472 61.690 62.300 -0.229 0.000 0.915 121 V CB 1.415 32.995 31.823 -0.405 0.000 0.988 121 V HN 0.340 nan 8.190 nan 0.000 0.466 122 V N 6.088 125.913 119.914 -0.148 0.000 2.513 122 V HA 0.519 4.638 4.120 -0.002 0.000 0.299 122 V C -0.498 175.553 176.094 -0.071 0.000 1.035 122 V CA -0.627 61.662 62.300 -0.018 0.000 0.889 122 V CB 1.735 33.555 31.823 -0.005 0.000 0.988 122 V HN 0.619 nan 8.190 nan 0.000 0.440 123 F N 4.282 124.244 119.950 0.021 0.000 2.450 123 F HA 0.739 5.265 4.527 -0.001 0.000 0.332 123 F C 0.259 176.131 175.800 0.120 0.000 1.093 123 F CA -0.517 57.533 58.000 0.084 0.000 1.003 123 F CB 1.857 40.986 39.000 0.215 0.000 1.151 123 F HN 0.281 nan 8.300 nan 0.000 0.474 124 M N 3.452 123.214 119.600 0.269 0.000 2.326 124 M HA 0.742 5.221 4.480 -0.002 0.000 0.306 124 M C -0.889 175.632 176.300 0.368 0.000 1.054 124 M CA -0.650 54.818 55.300 0.279 0.000 0.922 124 M CB 2.277 35.020 32.600 0.240 0.000 1.632 124 M HN 0.577 nan 8.290 nan 0.000 0.436 125 A N 1.681 124.705 122.820 0.341 0.000 2.413 125 A HA 0.973 5.292 4.320 -0.002 0.000 0.307 125 A C -0.885 176.877 177.584 0.298 0.000 1.087 125 A CA -0.665 51.592 52.037 0.366 0.000 0.750 125 A CB 2.098 21.295 19.000 0.328 0.000 1.296 125 A HN 0.754 nan 8.150 nan 0.000 0.423 126 S N -1.097 114.775 115.700 0.287 0.000 2.565 126 S HA 0.539 5.008 4.470 -0.002 0.000 0.269 126 S C 0.493 175.187 174.600 0.156 0.000 1.153 126 S CA 0.380 58.679 58.200 0.164 0.000 0.835 126 S CB 1.112 64.340 63.200 0.045 0.000 1.122 126 S HN 1.562 nan 8.310 nan 0.000 0.462 127 T N -0.273 114.339 114.554 0.096 0.000 3.107 127 T HA 0.278 4.627 4.350 -0.002 0.000 0.249 127 T C 0.081 174.817 174.700 0.060 0.000 1.096 127 T CA 0.103 62.249 62.100 0.078 0.000 1.012 127 T CB -0.126 68.777 68.868 0.058 0.000 0.977 127 T HN 0.456 nan 8.240 nan 0.000 0.527 128 E N 2.575 122.801 120.200 0.042 0.000 2.261 128 E HA 0.335 4.684 4.350 -0.002 0.000 0.308 128 E C 0.682 177.319 176.600 0.062 0.000 1.400 128 E CA -0.274 56.137 56.400 0.019 0.000 1.542 128 E CB -0.059 29.616 29.700 -0.043 0.000 1.369 128 E HN 0.615 nan 8.360 nan 0.000 0.493 129 G N -0.757 108.103 108.800 0.099 0.000 2.467 129 G HA2 0.386 4.345 3.960 -0.002 0.000 0.257 129 G HA3 0.386 4.345 3.960 -0.002 0.000 0.257 129 G C 0.919 175.879 174.900 0.100 0.000 1.227 129 G CA 0.039 45.222 45.100 0.138 0.000 0.835 129 G HN 0.413 nan 8.290 nan 0.000 0.556 130 G N -1.104 107.768 108.800 0.120 0.000 2.136 130 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.242 130 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.242 130 G C 0.011 174.955 174.900 0.073 0.000 0.989 130 G CA 0.330 45.484 45.100 0.091 0.000 0.682 130 G HN 1.424 nan 8.290 nan 0.000 0.522 131 V N -0.458 119.494 119.914 0.064 0.000 2.876 131 V HA 0.529 4.648 4.120 -0.002 0.000 0.312 131 V C 0.431 176.532 176.094 0.011 0.000 1.085 131 V CA -1.149 61.167 62.300 0.026 0.000 0.945 131 V CB 2.047 33.863 31.823 -0.011 0.000 1.017 131 V HN 0.377 nan 8.190 nan 0.000 0.428 132 E N 1.374 121.583 120.200 0.015 0.000 2.493 132 E HA 0.010 4.359 4.350 -0.002 0.000 0.255 132 E C 0.808 177.360 176.600 -0.080 0.000 0.999 132 E CA -0.122 56.284 56.400 0.009 0.000 0.934 132 E CB 0.756 30.473 29.700 0.028 0.000 0.940 132 E HN 0.618 nan 8.360 nan 0.000 0.473 133 I N 4.870 125.346 120.570 -0.157 0.000 2.567 133 I HA -0.222 3.947 4.170 -0.002 0.000 0.257 133 I C 1.220 177.219 176.117 -0.197 0.000 1.184 133 I CA 1.552 62.656 61.300 -0.326 0.000 1.451 133 I CB 0.002 37.615 38.000 -0.645 0.000 1.089 133 I HN 0.598 nan 8.210 nan 0.000 0.441 134 E N -0.180 119.955 120.200 -0.108 0.000 2.285 134 E HA -0.123 4.226 4.350 -0.002 0.000 0.194 134 E C 2.060 178.613 176.600 -0.078 0.000 0.997 134 E CA 0.587 56.939 56.400 -0.080 0.000 0.845 134 E CB -0.088 29.585 29.700 -0.045 0.000 0.782 134 E HN 0.414 nan 8.360 nan 0.000 0.491 135 K N 0.443 120.796 120.400 -0.079 0.000 1.973 135 K HA -0.104 4.215 4.320 -0.002 0.000 0.210 135 K C 2.121 178.670 176.600 -0.086 0.000 1.045 135 K CA 1.389 57.633 56.287 -0.071 0.000 0.937 135 K CB -0.334 32.128 32.500 -0.064 0.000 0.721 135 K HN -0.013 nan 8.250 nan 0.000 0.438 136 V N 1.615 121.462 119.914 -0.111 0.000 2.313 136 V HA -0.318 3.801 4.120 -0.002 0.000 0.253 136 V C 2.321 178.335 176.094 -0.134 0.000 1.070 136 V CA 2.214 64.435 62.300 -0.132 0.000 1.057 136 V CB -0.839 30.879 31.823 -0.174 0.000 0.653 136 V HN 0.423 nan 8.190 nan 0.000 0.450 137 A N -1.347 121.396 122.820 -0.128 0.000 2.119 137 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 137 A C 2.275 179.817 177.584 -0.070 0.000 1.153 137 A CA 1.602 53.575 52.037 -0.106 0.000 0.692 137 A CB -0.283 18.657 19.000 -0.100 0.000 0.799 137 A HN 0.651 nan 8.150 nan 0.000 0.458 138 E N -0.562 119.600 120.200 -0.062 0.000 2.099 138 E HA -0.064 4.285 4.350 -0.002 0.000 0.191 138 E C 1.823 178.404 176.600 -0.032 0.000 0.962 138 E CA 0.551 56.927 56.400 -0.041 0.000 0.826 138 E CB 0.083 29.760 29.700 -0.038 0.000 0.788 138 E HN 0.707 nan 8.360 nan 0.000 0.461 139 E N -0.255 119.920 120.200 -0.042 0.000 2.051 139 E HA -0.055 4.294 4.350 -0.002 0.000 0.189 139 E C 0.371 176.957 176.600 -0.024 0.000 0.979 139 E CA 1.405 57.788 56.400 -0.029 0.000 0.803 139 E CB 0.365 30.043 29.700 -0.036 0.000 0.761 139 E HN 0.143 nan 8.360 nan 0.000 0.451 140 T N -1.077 113.428 114.554 -0.081 0.000 3.504 140 T HA 0.198 4.547 4.350 -0.002 0.000 0.286 140 T C -2.259 172.288 174.700 -0.256 0.000 1.530 140 T CA -1.487 60.510 62.100 -0.172 0.000 1.652 140 T CB 1.143 69.845 68.868 -0.276 0.000 0.895 140 T HN -0.112 nan 8.240 nan 0.000 0.674 141 P HA -0.206 nan 4.420 nan 0.000 0.219 141 P C 1.313 178.554 177.300 -0.097 0.000 1.146 141 P CA 1.298 64.350 63.100 -0.079 0.000 0.808 141 P CB -0.202 31.497 31.700 -0.001 0.000 0.779 142 H N -1.114 117.908 119.070 -0.079 0.000 2.553 142 H HA 0.157 4.712 4.556 -0.002 0.000 0.269 142 H C 1.456 176.688 175.328 -0.159 0.000 1.011 142 H CA 0.115 56.111 56.048 -0.087 0.000 1.150 142 H CB -0.891 28.849 29.762 -0.038 0.000 1.339 142 H HN 0.214 nan 8.280 nan 0.000 0.604 143 L N 0.712 121.645 121.223 -0.483 0.000 2.640 143 L HA 0.301 4.640 4.340 -0.002 0.000 0.230 143 L C 0.282 176.869 176.870 -0.471 0.000 1.123 143 L CA 0.066 54.646 54.840 -0.434 0.000 0.900 143 L CB 0.403 42.242 42.059 -0.367 0.000 1.146 143 L HN 0.107 nan 8.230 nan 0.000 0.484 144 I N -0.095 120.209 120.570 -0.444 0.000 2.355 144 I HA 0.226 4.395 4.170 -0.002 0.000 0.288 144 I C -0.334 175.559 176.117 -0.373 0.000 0.999 144 I CA -0.509 60.589 61.300 -0.338 0.000 1.163 144 I CB 1.073 38.965 38.000 -0.180 0.000 1.316 144 I HN 0.017 nan 8.210 nan 0.000 0.454 145 H N 6.174 125.269 119.070 0.041 0.000 2.458 145 H HA 0.549 5.104 4.556 -0.002 0.000 0.330 145 H C -0.723 174.651 175.328 0.076 0.000 1.111 145 H CA -0.706 55.370 56.048 0.047 0.000 1.245 145 H CB 1.602 31.382 29.762 0.030 0.000 1.456 145 H HN 0.470 nan 8.280 nan 0.000 0.488 146 K N 1.166 121.672 120.400 0.178 0.000 2.400 146 K HA 0.652 4.971 4.320 -0.002 0.000 0.246 146 K C -0.749 175.926 176.600 0.126 0.000 0.995 146 K CA -1.030 55.347 56.287 0.150 0.000 0.840 146 K CB 2.961 35.525 32.500 0.106 0.000 1.293 146 K HN 0.393 nan 8.250 nan 0.000 0.445 147 V N -2.787 117.210 119.914 0.137 0.000 3.087 147 V HA 0.914 5.033 4.120 -0.002 0.000 0.306 147 V C -1.467 174.709 176.094 0.135 0.000 1.187 147 V CA -1.087 61.270 62.300 0.096 0.000 0.999 147 V CB 1.701 33.524 31.823 -0.000 0.000 1.049 147 V HN 0.894 nan 8.190 nan 0.000 0.431 148 A N 3.401 126.282 122.820 0.101 0.000 2.343 148 A HA 0.848 5.167 4.320 -0.002 0.000 0.316 148 A C -0.580 177.055 177.584 0.085 0.000 1.104 148 A CA -0.820 51.275 52.037 0.097 0.000 0.768 148 A CB 1.217 20.256 19.000 0.065 0.000 1.213 148 A HN 1.063 nan 8.150 nan 0.000 0.456 149 L N 2.192 123.466 121.223 0.085 0.000 2.410 149 L HA 0.140 4.479 4.340 -0.002 0.000 0.273 149 L C 0.121 177.015 176.870 0.039 0.000 1.144 149 L CA -0.438 54.434 54.840 0.054 0.000 0.863 149 L CB 0.442 42.519 42.059 0.029 0.000 1.140 149 L HN 0.672 nan 8.230 nan 0.000 0.463 150 D N 6.333 126.758 120.400 0.041 0.000 2.339 150 D HA 0.084 4.723 4.640 -0.002 0.000 0.256 150 D C -1.338 174.983 176.300 0.035 0.000 1.214 150 D CA -1.749 52.278 54.000 0.046 0.000 0.877 150 D CB 1.562 42.399 40.800 0.061 0.000 1.111 150 D HN 0.296 nan 8.370 nan 0.000 0.478 151 P HA -0.151 nan 4.420 nan 0.000 0.222 151 P C 1.552 178.871 177.300 0.031 0.000 1.147 151 P CA 0.270 63.389 63.100 0.030 0.000 0.790 151 P CB 0.506 32.224 31.700 0.030 0.000 0.780 152 L N 0.719 121.962 121.223 0.034 0.000 2.044 152 L HA -0.047 4.292 4.340 -0.002 0.000 0.205 152 L C 2.321 179.211 176.870 0.034 0.000 1.075 152 L CA 2.674 57.534 54.840 0.033 0.000 0.747 152 L CB -1.509 40.571 42.059 0.035 0.000 0.903 152 L HN 0.053 nan 8.230 nan 0.000 0.435 153 T N -3.458 111.120 114.554 0.040 0.000 3.040 153 T HA 0.501 4.850 4.350 -0.002 0.000 0.252 153 T C 1.023 175.739 174.700 0.028 0.000 1.064 153 T CA 0.352 62.476 62.100 0.040 0.000 1.110 153 T CB -0.319 68.585 68.868 0.060 0.000 0.921 153 T HN 0.791 nan 8.240 nan 0.000 0.480 154 G N 2.376 111.187 108.800 0.019 0.000 2.756 154 G HA2 0.013 3.972 3.960 -0.002 0.000 0.678 154 G HA3 0.013 3.972 3.960 -0.002 0.000 0.678 154 G C -2.982 171.908 174.900 -0.017 0.000 1.349 154 G CA -0.649 44.451 45.100 -0.000 0.000 0.847 154 G HN 0.456 nan 8.290 nan 0.000 0.548 155 P HA 0.333 nan 4.420 nan 0.000 0.267 155 P C -0.337 176.948 177.300 -0.024 0.000 1.205 155 P CA 0.243 63.303 63.100 -0.068 0.000 0.765 155 P CB 0.666 32.194 31.700 -0.287 0.000 0.828 156 M N 4.936 124.512 119.600 -0.040 0.000 2.456 156 M HA 0.303 4.782 4.480 -0.002 0.000 0.324 156 M C -1.720 174.516 176.300 -0.107 0.000 1.124 156 M CA -2.920 52.330 55.300 -0.084 0.000 0.959 156 M CB 1.267 33.776 32.600 -0.151 0.000 1.692 156 M HN 0.053 nan 8.290 nan 0.000 0.444 157 P HA -0.181 nan 4.420 nan 0.000 0.217 157 P C 1.301 178.565 177.300 -0.060 0.000 1.148 157 P CA 1.570 64.672 63.100 0.003 0.000 0.828 157 P CB -0.281 31.448 31.700 0.048 0.000 0.783 158 Y N -0.090 120.200 120.300 -0.016 0.000 2.274 158 Y HA -0.179 4.370 4.550 -0.001 0.000 0.290 158 Y C 1.922 177.752 175.900 -0.116 0.000 1.145 158 Y CA 1.016 59.093 58.100 -0.037 0.000 1.203 158 Y CB -1.837 36.617 38.460 -0.010 0.000 0.984 158 Y HN 0.038 nan 8.280 nan 0.000 0.533 159 Q N 0.657 119.983 119.800 -0.790 0.000 2.119 159 Q HA -0.047 4.292 4.340 -0.002 0.000 0.201 159 Q C 2.576 178.060 176.000 -0.860 0.000 0.972 159 Q CA 1.229 56.594 55.803 -0.730 0.000 0.847 159 Q CB -0.486 27.765 28.738 -0.811 0.000 0.903 159 Q HN 0.709 nan 8.270 nan 0.000 0.433 160 G N 0.926 109.174 108.800 -0.920 0.000 2.408 160 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.217 160 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.217 160 G C 1.462 176.191 174.900 -0.285 0.000 1.150 160 G CA 0.236 44.878 45.100 -0.763 0.000 0.776 160 G HN 0.141 nan 8.290 nan 0.000 0.542 161 R N 0.025 120.389 120.500 -0.226 0.000 2.075 161 R HA -0.006 4.333 4.340 -0.002 0.000 0.232 161 R C 2.442 178.582 176.300 -0.266 0.000 1.126 161 R CA 1.344 57.294 56.100 -0.249 0.000 0.963 161 R CB -0.233 30.021 30.300 -0.075 0.000 0.858 161 R HN 0.528 nan 8.270 nan 0.000 0.435 162 E N 0.768 120.912 120.200 -0.094 0.000 2.033 162 E HA -0.230 4.119 4.350 -0.002 0.000 0.199 162 E C 1.952 178.464 176.600 -0.147 0.000 1.011 162 E CA 1.453 57.847 56.400 -0.011 0.000 0.815 162 E CB -0.116 29.586 29.700 0.003 0.000 0.755 162 E HN 0.246 nan 8.360 nan 0.000 0.451 163 L N 0.356 121.438 121.223 -0.236 0.000 2.043 163 L HA -0.237 4.102 4.340 -0.002 0.000 0.212 163 L C 2.725 179.264 176.870 -0.551 0.000 1.075 163 L CA 1.176 55.843 54.840 -0.289 0.000 0.752 163 L CB -0.673 41.294 42.059 -0.153 0.000 0.891 163 L HN 0.282 nan 8.230 nan 0.000 0.432 164 A N -0.117 122.252 122.820 -0.753 0.000 1.908 164 A HA -0.228 4.091 4.320 -0.002 0.000 0.218 164 A C 1.996 179.220 177.584 -0.599 0.000 1.181 164 A CA 1.780 53.241 52.037 -0.960 0.000 0.627 164 A CB -0.710 17.825 19.000 -0.776 0.000 0.818 164 A HN 0.317 nan 8.150 nan 0.000 0.445 165 F N -0.174 119.609 119.950 -0.279 0.000 2.234 165 F HA 0.040 4.566 4.527 -0.001 0.000 0.296 165 F C 2.192 177.854 175.800 -0.230 0.000 1.089 165 F CA 1.225 59.103 58.000 -0.203 0.000 1.343 165 F CB -0.342 38.571 39.000 -0.145 0.000 1.040 165 F HN 0.121 nan 8.300 nan 0.000 0.498 166 K N 0.098 120.415 120.400 -0.139 0.000 2.283 166 K HA -0.058 4.261 4.320 -0.002 0.000 0.202 166 K C 1.663 178.084 176.600 -0.298 0.000 1.048 166 K CA 0.793 56.881 56.287 -0.331 0.000 0.948 166 K CB -0.237 31.842 32.500 -0.702 0.000 0.742 166 K HN 0.298 nan 8.250 nan 0.000 0.458 167 L N -0.406 120.675 121.223 -0.237 0.000 2.592 167 L HA 0.113 4.452 4.340 -0.002 0.000 0.227 167 L C 0.862 177.680 176.870 -0.086 0.000 1.127 167 L CA 0.139 54.895 54.840 -0.139 0.000 0.884 167 L CB 0.162 42.094 42.059 -0.212 0.000 1.065 167 L HN 0.320 nan 8.230 nan 0.000 0.457 168 G N 1.010 109.769 108.800 -0.067 0.000 2.198 168 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.257 168 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.257 168 G C 0.013 174.907 174.900 -0.009 0.000 1.042 168 G CA -0.112 44.984 45.100 -0.007 0.000 0.791 168 G HN 0.217 nan 8.290 nan 0.000 0.502 169 L N -0.372 120.815 121.223 -0.060 0.000 2.399 169 L HA 0.801 5.140 4.340 -0.002 0.000 0.265 169 L C 0.669 177.546 176.870 0.012 0.000 1.089 169 L CA -0.687 54.114 54.840 -0.065 0.000 0.802 169 L CB 1.159 43.117 42.059 -0.168 0.000 1.180 169 L HN 0.576 nan 8.230 nan 0.000 0.454 170 E N -0.069 120.146 120.200 0.024 0.000 2.390 170 E HA 0.649 4.998 4.350 -0.002 0.000 0.280 170 E C -0.285 176.343 176.600 0.047 0.000 0.992 170 E CA -0.578 55.872 56.400 0.085 0.000 0.790 170 E CB 1.829 31.590 29.700 0.101 0.000 1.248 170 E HN 0.727 nan 8.360 nan 0.000 0.447 171 G N 2.575 111.413 108.800 0.063 0.000 2.496 171 G HA2 -0.403 3.556 3.960 -0.002 0.000 0.243 171 G HA3 -0.403 3.556 3.960 -0.002 0.000 0.243 171 G C 0.622 175.536 174.900 0.024 0.000 1.176 171 G CA 0.321 45.446 45.100 0.041 0.000 0.940 171 G HN 0.846 nan 8.290 nan 0.000 0.573 172 K N 0.674 121.085 120.400 0.018 0.000 2.283 172 K HA 0.236 4.555 4.320 -0.002 0.000 0.202 172 K C 2.470 179.076 176.600 0.010 0.000 1.048 172 K CA 1.689 57.984 56.287 0.013 0.000 0.948 172 K CB -0.150 32.358 32.500 0.013 0.000 0.742 172 K HN 0.451 nan 8.250 nan 0.000 0.458 173 L N 1.338 122.566 121.223 0.009 0.000 2.275 173 L HA -0.104 4.235 4.340 -0.002 0.000 0.215 173 L C 2.222 179.091 176.870 -0.002 0.000 1.119 173 L CA 0.347 55.196 54.840 0.014 0.000 0.790 173 L CB -0.231 41.834 42.059 0.011 0.000 0.919 173 L HN 0.031 nan 8.230 nan 0.000 0.443 174 V N -0.908 118.972 119.914 -0.057 0.000 2.453 174 V HA -0.249 3.870 4.120 -0.002 0.000 0.247 174 V C 2.407 178.463 176.094 -0.062 0.000 1.048 174 V CA 1.327 63.533 62.300 -0.156 0.000 1.049 174 V CB -0.343 31.315 31.823 -0.275 0.000 0.672 174 V HN 0.371 nan 8.190 nan 0.000 0.457 175 Q N 0.026 119.813 119.800 -0.022 0.000 2.016 175 Q HA -0.173 4.166 4.340 -0.002 0.000 0.200 175 Q C 2.339 178.348 176.000 0.015 0.000 0.978 175 Q CA 1.766 57.568 55.803 -0.001 0.000 0.833 175 Q CB -0.460 28.280 28.738 0.004 0.000 0.895 175 Q HN 0.659 nan 8.270 nan 0.000 0.427 176 Q N -0.870 118.942 119.800 0.021 0.000 2.077 176 Q HA -0.208 4.131 4.340 -0.002 0.000 0.206 176 Q C 1.941 177.944 176.000 0.006 0.000 0.989 176 Q CA 1.588 57.398 55.803 0.011 0.000 0.853 176 Q CB -0.379 28.369 28.738 0.018 0.000 0.907 176 Q HN 0.342 nan 8.270 nan 0.000 0.418 177 F N 1.461 121.369 119.950 -0.071 0.000 2.134 177 F HA -0.211 4.315 4.527 -0.002 0.000 0.299 177 F C 2.249 178.019 175.800 -0.050 0.000 1.097 177 F CA 1.759 59.717 58.000 -0.070 0.000 1.264 177 F CB -0.378 38.559 39.000 -0.104 0.000 1.001 177 F HN -0.035 nan 8.300 nan 0.000 0.479 178 T N 0.341 114.979 114.554 0.141 0.000 2.720 178 T HA -0.250 4.099 4.350 -0.002 0.000 0.268 178 T C 2.072 176.789 174.700 0.029 0.000 1.037 178 T CA 1.694 63.849 62.100 0.092 0.000 1.144 178 T CB -0.347 68.545 68.868 0.040 0.000 0.864 178 T HN 0.224 nan 8.240 nan 0.000 0.444 179 K N 0.590 120.975 120.400 -0.025 0.000 2.097 179 K HA -0.015 4.304 4.320 -0.002 0.000 0.206 179 K C 2.260 178.784 176.600 -0.126 0.000 1.049 179 K CA 1.100 57.353 56.287 -0.056 0.000 0.933 179 K CB -0.264 32.209 32.500 -0.045 0.000 0.717 179 K HN 0.346 nan 8.250 nan 0.000 0.442 180 I N 0.439 120.888 120.570 -0.201 0.000 2.252 180 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 180 I C 2.247 178.161 176.117 -0.339 0.000 1.102 180 I CA 0.889 62.012 61.300 -0.295 0.000 1.385 180 I CB -0.323 37.442 38.000 -0.392 0.000 1.064 180 I HN 0.148 nan 8.210 nan 0.000 0.414 181 F N 1.645 121.291 119.950 -0.506 0.000 2.095 181 F HA -0.267 4.259 4.527 -0.002 0.000 0.298 181 F C 2.495 178.041 175.800 -0.424 0.000 1.104 181 F CA 1.717 59.406 58.000 -0.519 0.000 1.232 181 F CB -0.217 38.502 39.000 -0.469 0.000 0.987 181 F HN -0.086 nan 8.300 nan 0.000 0.475 182 M N 0.738 120.079 119.600 -0.431 0.000 2.159 182 M HA -0.077 4.402 4.480 -0.002 0.000 0.263 182 M C 2.529 178.626 176.300 -0.338 0.000 1.063 182 M CA 1.463 56.512 55.300 -0.419 0.000 1.110 182 M CB -2.293 30.226 32.600 -0.134 0.000 1.374 182 M HN 0.358 nan 8.290 nan 0.000 0.411 183 G N 0.369 109.022 108.800 -0.244 0.000 2.453 183 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.215 183 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.215 183 G C 1.662 176.437 174.900 -0.207 0.000 1.201 183 G CA 0.452 45.465 45.100 -0.146 0.000 0.784 183 G HN 0.398 nan 8.290 nan 0.000 0.545 184 L N 0.884 121.960 121.223 -0.245 0.000 2.043 184 L HA -0.179 4.160 4.340 -0.002 0.000 0.212 184 L C 3.449 180.318 176.870 -0.001 0.000 1.075 184 L CA 1.245 56.015 54.840 -0.116 0.000 0.752 184 L CB -0.553 41.502 42.059 -0.005 0.000 0.891 184 L HN 0.330 nan 8.230 nan 0.000 0.432 185 A N -0.434 122.216 122.820 -0.284 0.000 1.908 185 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 185 A C 2.365 179.900 177.584 -0.082 0.000 1.181 185 A CA 2.429 54.306 52.037 -0.267 0.000 0.627 185 A CB -0.897 17.546 19.000 -0.928 0.000 0.818 185 A HN 0.416 nan 8.150 nan 0.000 0.445 186 T N 0.498 114.968 114.554 -0.141 0.000 2.701 186 T HA -0.093 4.256 4.350 -0.002 0.000 0.263 186 T C 1.827 176.499 174.700 -0.045 0.000 1.040 186 T CA 1.483 63.556 62.100 -0.044 0.000 1.147 186 T CB -0.453 68.421 68.868 0.010 0.000 0.865 186 T HN 0.427 nan 8.240 nan 0.000 0.426 187 I N 0.382 120.813 120.570 -0.231 0.000 2.194 187 I HA -0.206 3.963 4.170 -0.002 0.000 0.246 187 I C 2.196 178.217 176.117 -0.160 0.000 1.093 187 I CA 1.526 62.570 61.300 -0.428 0.000 1.355 187 I CB -0.530 37.113 38.000 -0.594 0.000 1.046 187 I HN 0.139 nan 8.210 nan 0.000 0.413 188 F N 1.753 121.615 119.950 -0.146 0.000 2.069 188 F HA -0.230 4.297 4.527 -0.002 0.000 0.298 188 F C 2.312 178.068 175.800 -0.072 0.000 1.113 188 F CA 1.792 59.738 58.000 -0.090 0.000 1.214 188 F CB -0.376 38.605 39.000 -0.032 0.000 0.978 188 F HN -0.125 nan 8.300 nan 0.000 0.474 189 L N -0.478 120.911 121.223 0.277 0.000 2.093 189 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 189 L C 2.381 179.281 176.870 0.052 0.000 1.085 189 L CA 1.519 56.461 54.840 0.170 0.000 0.755 189 L CB -0.746 41.383 42.059 0.116 0.000 0.904 189 L HN 0.170 nan 8.230 nan 0.000 0.435 190 E N -0.109 120.107 120.200 0.027 0.000 2.107 190 E HA -0.116 4.233 4.350 -0.002 0.000 0.191 190 E C 1.610 178.189 176.600 -0.034 0.000 0.982 190 E CA 0.634 57.044 56.400 0.018 0.000 0.809 190 E CB 0.249 30.000 29.700 0.085 0.000 0.756 190 E HN 0.286 nan 8.360 nan 0.000 0.459 191 R N 0.810 121.254 120.500 -0.095 0.000 2.388 191 R HA 0.069 4.408 4.340 -0.002 0.000 0.247 191 R C -0.393 175.784 176.300 -0.205 0.000 0.931 191 R CA 0.014 56.030 56.100 -0.141 0.000 1.082 191 R CB -0.230 29.971 30.300 -0.165 0.000 1.135 191 R HN 0.085 nan 8.270 nan 0.000 0.525 192 D N 1.434 121.713 120.400 -0.201 0.000 2.705 192 D HA -0.177 4.462 4.640 -0.002 0.000 0.240 192 D C -0.331 175.753 176.300 -0.359 0.000 1.137 192 D CA 0.684 54.548 54.000 -0.227 0.000 0.677 192 D CB -0.804 39.876 40.800 -0.199 0.000 1.049 192 D HN 0.230 nan 8.370 nan 0.000 0.427 193 L N -0.394 120.451 121.223 -0.629 0.000 2.453 193 L HA 0.350 4.689 4.340 -0.002 0.000 0.261 193 L C 1.730 178.069 176.870 -0.885 0.000 1.179 193 L CA 0.181 54.520 54.840 -0.835 0.000 0.813 193 L CB 0.874 42.256 42.059 -1.127 0.000 1.110 193 L HN 0.137 nan 8.230 nan 0.000 0.466 194 A N 2.242 124.750 122.820 -0.520 0.000 2.108 194 A HA 0.317 4.636 4.320 -0.002 0.000 0.206 194 A C 0.057 177.611 177.584 -0.051 0.000 1.212 194 A CA 0.312 52.227 52.037 -0.203 0.000 0.843 194 A CB 0.648 19.572 19.000 -0.127 0.000 0.902 194 A HN 0.456 nan 8.150 nan 0.000 0.477 195 L N -0.234 120.903 121.223 -0.144 0.000 2.556 195 L HA 0.600 4.939 4.340 -0.002 0.000 0.257 195 L C -2.411 174.441 176.870 -0.029 0.000 0.955 195 L CA -0.354 54.497 54.840 0.018 0.000 0.850 195 L CB 1.543 43.592 42.059 -0.017 0.000 1.398 195 L HN 0.145 nan 8.230 nan 0.000 0.412 196 I N 2.794 123.382 120.570 0.031 0.000 2.533 196 I HA 0.472 4.641 4.170 -0.002 0.000 0.290 196 I C -0.764 175.324 176.117 -0.049 0.000 1.056 196 I CA -0.418 60.877 61.300 -0.007 0.000 1.057 196 I CB 2.495 40.506 38.000 0.019 0.000 1.240 196 I HN 0.656 nan 8.210 nan 0.000 0.423 197 E N 6.656 126.833 120.200 -0.039 0.000 2.343 197 E HA 0.363 4.712 4.350 -0.002 0.000 0.260 197 E C -1.349 175.189 176.600 -0.104 0.000 0.908 197 E CA -0.541 55.801 56.400 -0.097 0.000 0.814 197 E CB 1.490 31.195 29.700 0.009 0.000 1.302 197 E HN 0.394 nan 8.360 nan 0.000 0.408 198 I N 3.724 124.153 120.570 -0.235 0.000 2.310 198 I HA 0.304 4.473 4.170 -0.002 0.000 0.287 198 I C -0.244 175.765 176.117 -0.179 0.000 1.073 198 I CA -0.533 60.676 61.300 -0.153 0.000 1.216 198 I CB 0.052 37.943 38.000 -0.182 0.000 1.415 198 I HN 0.358 nan 8.210 nan 0.000 0.480 199 N N 8.952 127.632 118.700 -0.033 0.000 2.576 199 N HA 0.454 5.193 4.740 -0.002 0.000 0.269 199 N C -2.836 172.725 175.510 0.084 0.000 1.058 199 N CA -1.235 51.859 53.050 0.073 0.000 0.860 199 N CB 2.555 41.168 38.487 0.210 0.000 1.249 199 N HN 0.257 nan 8.380 nan 0.000 0.525 200 P HA 0.303 nan 4.420 nan 0.000 0.287 200 P C -0.951 176.368 177.300 0.032 0.000 1.270 200 P CA -0.790 62.352 63.100 0.069 0.000 0.844 200 P CB 1.842 33.587 31.700 0.076 0.000 1.068 201 L N 3.366 124.606 121.223 0.027 0.000 2.255 201 L HA 0.322 4.661 4.340 -0.002 0.000 0.289 201 L C -0.740 176.156 176.870 0.044 0.000 1.046 201 L CA -0.474 54.371 54.840 0.009 0.000 0.816 201 L CB 0.503 42.568 42.059 0.009 0.000 1.197 201 L HN 0.051 nan 8.230 nan 0.000 0.427 202 V N 6.355 126.288 119.914 0.032 0.000 2.617 202 V HA 0.430 4.549 4.120 -0.002 0.000 0.298 202 V C 0.340 176.456 176.094 0.037 0.000 1.048 202 V CA -0.509 61.814 62.300 0.038 0.000 0.964 202 V CB 1.834 33.676 31.823 0.031 0.000 1.004 202 V HN 0.606 nan 8.190 nan 0.000 0.466 203 I N 3.575 124.168 120.570 0.038 0.000 2.330 203 I HA 0.300 4.469 4.170 -0.002 0.000 0.289 203 I C 0.630 176.761 176.117 0.024 0.000 1.001 203 I CA -0.309 61.010 61.300 0.033 0.000 1.193 203 I CB 1.829 39.849 38.000 0.034 0.000 1.345 203 I HN 0.740 nan 8.210 nan 0.000 0.461 204 T N 1.696 116.262 114.554 0.019 0.000 2.868 204 T HA 0.234 4.583 4.350 -0.002 0.000 0.292 204 T C 0.993 175.700 174.700 0.012 0.000 1.028 204 T CA -0.621 61.487 62.100 0.014 0.000 1.059 204 T CB 1.546 70.420 68.868 0.011 0.000 0.991 204 T HN 0.536 nan 8.240 nan 0.000 0.531 205 K N 0.530 120.935 120.400 0.008 0.000 2.113 205 K HA -0.160 4.159 4.320 -0.002 0.000 0.208 205 K C 2.077 178.680 176.600 0.006 0.000 1.047 205 K CA 1.585 57.876 56.287 0.006 0.000 0.928 205 K CB -0.184 32.317 32.500 0.002 0.000 0.716 205 K HN 0.557 nan 8.250 nan 0.000 0.446 206 Q N -0.638 119.165 119.800 0.005 0.000 2.515 206 Q HA 0.068 4.407 4.340 -0.002 0.000 0.214 206 Q C 0.788 176.793 176.000 0.008 0.000 0.971 206 Q CA 0.892 56.698 55.803 0.005 0.000 0.952 206 Q CB 0.215 28.955 28.738 0.004 0.000 0.999 206 Q HN 0.480 nan 8.270 nan 0.000 0.524 207 G N -0.327 108.479 108.800 0.010 0.000 2.136 207 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.242 207 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.242 207 G C -0.567 174.341 174.900 0.014 0.000 0.989 207 G CA 0.075 45.182 45.100 0.012 0.000 0.682 207 G HN 0.331 nan 8.290 nan 0.000 0.522 208 D N -0.331 120.078 120.400 0.014 0.000 2.340 208 D HA 0.575 5.214 4.640 -0.002 0.000 0.240 208 D C 0.549 176.859 176.300 0.017 0.000 1.001 208 D CA -0.560 53.448 54.000 0.014 0.000 0.888 208 D CB 1.638 42.443 40.800 0.009 0.000 1.310 208 D HN 0.129 nan 8.370 nan 0.000 0.474 209 L N 1.519 122.752 121.223 0.017 0.000 2.326 209 L HA 0.522 4.861 4.340 -0.002 0.000 0.278 209 L C 0.120 176.986 176.870 -0.007 0.000 1.092 209 L CA -0.344 54.505 54.840 0.016 0.000 0.810 209 L CB 1.062 43.137 42.059 0.025 0.000 1.153 209 L HN 0.215 nan 8.230 nan 0.000 0.439 210 I N 1.556 122.121 120.570 -0.009 0.000 2.752 210 I HA 0.258 4.427 4.170 -0.002 0.000 0.295 210 I C -1.048 175.055 176.117 -0.024 0.000 1.219 210 I CA -0.488 60.803 61.300 -0.016 0.000 1.030 210 I CB 2.262 40.264 38.000 0.004 0.000 1.259 210 I HN 0.592 nan 8.210 nan 0.000 0.423 211 C N 7.232 126.509 119.300 -0.039 0.000 2.289 211 C HA 0.202 4.661 4.460 -0.002 0.000 0.340 211 C C 1.442 176.460 174.990 0.046 0.000 1.152 211 C CA -0.515 58.483 59.018 -0.034 0.000 1.650 211 C CB -0.345 27.322 27.740 -0.121 0.000 2.203 211 C HN 0.681 nan 8.230 nan 0.000 0.511 212 L N 1.897 123.146 121.223 0.043 0.000 2.109 212 L HA 0.115 4.454 4.340 -0.002 0.000 0.207 212 L C 1.041 177.957 176.870 0.076 0.000 1.086 212 L CA 2.023 56.897 54.840 0.057 0.000 0.760 212 L CB -0.299 41.787 42.059 0.046 0.000 0.910 212 L HN 0.669 nan 8.230 nan 0.000 0.437 213 D N -2.156 118.293 120.400 0.081 0.000 2.477 213 D HA 0.586 5.225 4.640 -0.002 0.000 0.234 213 D C -0.793 175.588 176.300 0.134 0.000 1.048 213 D CA -0.069 53.985 54.000 0.090 0.000 0.959 213 D CB 2.365 43.206 40.800 0.068 0.000 1.408 213 D HN 0.048 nan 8.370 nan 0.000 0.496 214 G N 0.677 109.550 108.800 0.122 0.000 2.753 214 G HA2 0.503 4.462 3.960 -0.002 0.000 0.297 214 G HA3 0.503 4.462 3.960 -0.002 0.000 0.297 214 G C -1.545 173.378 174.900 0.038 0.000 1.430 214 G CA -0.602 44.597 45.100 0.164 0.000 1.040 214 G HN 0.350 nan 8.290 nan 0.000 0.530 215 K N 2.482 122.901 120.400 0.031 0.000 2.613 215 K HA 0.602 4.921 4.320 -0.002 0.000 0.248 215 K C -1.003 175.558 176.600 -0.065 0.000 0.959 215 K CA -0.641 55.625 56.287 -0.035 0.000 0.855 215 K CB 1.047 33.538 32.500 -0.015 0.000 1.143 215 K HN 0.394 nan 8.250 nan 0.000 0.437 216 L N 2.595 123.736 121.223 -0.138 0.000 2.334 216 L HA 0.739 5.078 4.340 -0.002 0.000 0.273 216 L C 0.246 176.991 176.870 -0.209 0.000 1.013 216 L CA -1.307 53.434 54.840 -0.165 0.000 0.816 216 L CB 2.146 44.084 42.059 -0.203 0.000 1.278 216 L HN 0.795 nan 8.230 nan 0.000 0.431 217 G N 0.886 109.562 108.800 -0.208 0.000 2.590 217 G HA2 0.697 4.656 3.960 -0.002 0.000 0.310 217 G HA3 0.697 4.656 3.960 -0.002 0.000 0.310 217 G C -1.186 173.566 174.900 -0.247 0.000 1.347 217 G CA -0.368 44.604 45.100 -0.214 0.000 0.963 217 G HN 0.735 nan 8.290 nan 0.000 0.494 218 A N 1.765 124.446 122.820 -0.232 0.000 2.320 218 A HA 0.653 4.972 4.320 -0.002 0.000 0.334 218 A C -0.352 177.118 177.584 -0.189 0.000 1.147 218 A CA -0.616 51.279 52.037 -0.238 0.000 0.820 218 A CB 1.367 20.240 19.000 -0.212 0.000 1.218 218 A HN 0.598 nan 8.150 nan 0.000 0.482 219 D N 1.953 122.240 120.400 -0.187 0.000 2.359 219 D HA 0.284 4.923 4.640 -0.002 0.000 0.250 219 D C 1.496 177.733 176.300 -0.105 0.000 1.264 219 D CA 0.750 54.673 54.000 -0.128 0.000 0.911 219 D CB 0.651 41.381 40.800 -0.116 0.000 1.056 219 D HN 0.515 nan 8.370 nan 0.000 0.499 220 G N 4.237 112.990 108.800 -0.077 0.000 2.517 220 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.222 220 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.222 220 G C 1.486 176.376 174.900 -0.017 0.000 1.109 220 G CA 0.292 45.362 45.100 -0.050 0.000 0.746 220 G HN 0.461 nan 8.290 nan 0.000 0.576 221 N N 0.635 119.334 118.700 -0.001 0.000 2.453 221 N HA 0.055 4.794 4.740 -0.002 0.000 0.183 221 N C 1.990 177.541 175.510 0.069 0.000 1.041 221 N CA 0.917 54.005 53.050 0.063 0.000 0.900 221 N CB -0.094 38.431 38.487 0.063 0.000 0.961 221 N HN 0.349 nan 8.380 nan 0.000 0.443 222 A N -0.433 122.326 122.820 -0.101 0.000 2.348 222 A HA 0.234 4.553 4.320 -0.002 0.000 0.224 222 A C 1.852 179.142 177.584 -0.490 0.000 1.227 222 A CA -0.215 51.599 52.037 -0.371 0.000 0.885 222 A CB -0.190 18.629 19.000 -0.301 0.000 0.933 222 A HN 0.156 nan 8.150 nan 0.000 0.506 223 L N -0.497 120.595 121.223 -0.217 0.000 2.189 223 L HA -0.221 4.118 4.340 -0.002 0.000 0.214 223 L C 2.374 179.170 176.870 -0.123 0.000 1.097 223 L CA 1.590 56.340 54.840 -0.150 0.000 0.764 223 L CB -0.768 41.259 42.059 -0.054 0.000 0.900 223 L HN 0.744 nan 8.230 nan 0.000 0.436 224 F N 1.157 121.093 119.950 -0.024 0.000 2.408 224 F HA -0.155 4.371 4.527 -0.002 0.000 0.300 224 F C 2.065 177.855 175.800 -0.017 0.000 1.090 224 F CA 0.775 58.764 58.000 -0.019 0.000 1.427 224 F CB -0.701 38.289 39.000 -0.016 0.000 1.070 224 F HN 0.090 nan 8.300 nan 0.000 0.549 225 R N -0.247 119.923 120.500 -0.549 0.000 2.596 225 R HA 0.291 4.630 4.340 -0.002 0.000 0.369 225 R C -0.284 175.883 176.300 -0.222 0.000 1.042 225 R CA -0.241 55.665 56.100 -0.323 0.000 1.120 225 R CB -0.056 29.964 30.300 -0.466 0.000 1.353 225 R HN 0.231 nan 8.270 nan 0.000 0.564 226 Q N 1.495 121.176 119.800 -0.197 0.000 3.075 226 Q HA 0.213 4.552 4.340 -0.002 0.000 0.318 226 Q C -2.136 173.812 176.000 -0.087 0.000 0.907 226 Q CA -1.776 53.945 55.803 -0.137 0.000 0.882 226 Q CB 1.845 30.484 28.738 -0.165 0.000 1.386 226 Q HN 0.125 nan 8.270 nan 0.000 0.408 227 P HA -0.209 nan 4.420 nan 0.000 0.216 227 P C 0.461 177.743 177.300 -0.029 0.000 1.153 227 P CA 1.325 64.408 63.100 -0.028 0.000 0.858 227 P CB 0.531 32.223 31.700 -0.013 0.000 0.789 228 D N -0.070 120.310 120.400 -0.033 0.000 2.117 228 D HA -0.083 4.556 4.640 -0.002 0.000 0.197 228 D C 2.262 178.535 176.300 -0.044 0.000 0.987 228 D CA 0.885 54.866 54.000 -0.031 0.000 0.829 228 D CB -0.742 40.042 40.800 -0.027 0.000 0.961 228 D HN 0.216 nan 8.370 nan 0.000 0.460 229 L N 0.274 121.458 121.223 -0.064 0.000 2.093 229 L HA -0.087 4.252 4.340 -0.002 0.000 0.208 229 L C 2.638 179.467 176.870 -0.067 0.000 1.085 229 L CA 0.710 55.500 54.840 -0.084 0.000 0.755 229 L CB -0.290 41.701 42.059 -0.113 0.000 0.904 229 L HN -0.016 nan 8.230 nan 0.000 0.435 230 R N 0.183 120.650 120.500 -0.055 0.000 2.091 230 R HA -0.182 4.157 4.340 -0.002 0.000 0.238 230 R C 2.161 178.448 176.300 -0.022 0.000 1.136 230 R CA 1.390 57.468 56.100 -0.036 0.000 0.959 230 R CB 0.025 30.311 30.300 -0.024 0.000 0.856 230 R HN 0.288 nan 8.270 nan 0.000 0.437 231 E N 0.100 120.289 120.200 -0.018 0.000 2.204 231 E HA -0.166 4.183 4.350 -0.002 0.000 0.194 231 E C 1.782 178.382 176.600 0.000 0.000 0.989 231 E CA 1.038 57.435 56.400 -0.005 0.000 0.824 231 E CB -0.063 29.636 29.700 -0.002 0.000 0.756 231 E HN 0.457 nan 8.360 nan 0.000 0.477 232 M N 0.399 119.988 119.600 -0.018 0.000 2.619 232 M HA -0.032 4.447 4.480 -0.002 0.000 0.251 232 M C 1.144 177.443 176.300 -0.000 0.000 1.106 232 M CA 0.140 55.428 55.300 -0.019 0.000 1.086 232 M CB 0.020 32.579 32.600 -0.069 0.000 1.465 232 M HN -0.146 nan 8.290 nan 0.000 0.506 233 R N 1.757 122.256 120.500 -0.001 0.000 2.570 233 R HA -0.055 4.284 4.340 -0.002 0.000 0.277 233 R C -0.760 175.576 176.300 0.060 0.000 1.039 233 R CA 0.551 56.662 56.100 0.019 0.000 1.065 233 R CB 0.375 30.680 30.300 0.007 0.000 0.964 233 R HN -0.097 nan 8.270 nan 0.000 0.428 234 D N 3.217 123.674 120.400 0.096 0.000 2.438 234 D HA 0.083 4.722 4.640 -0.002 0.000 0.257 234 D C 0.361 176.699 176.300 0.063 0.000 1.148 234 D CA -0.299 53.760 54.000 0.097 0.000 0.902 234 D CB 1.265 42.153 40.800 0.147 0.000 1.062 234 D HN 0.574 nan 8.370 nan 0.000 0.518 235 Q N 1.126 120.956 119.800 0.050 0.000 2.297 235 Q HA -0.147 4.192 4.340 -0.002 0.000 0.208 235 Q C 1.699 177.716 176.000 0.028 0.000 0.981 235 Q CA 1.199 57.026 55.803 0.041 0.000 0.876 235 Q CB -0.047 28.713 28.738 0.037 0.000 0.921 235 Q HN 0.581 nan 8.270 nan 0.000 0.446 236 S N 0.603 116.315 115.700 0.020 0.000 2.419 236 S HA -0.142 4.327 4.470 -0.002 0.000 0.233 236 S C 1.718 176.310 174.600 -0.014 0.000 1.016 236 S CA 0.741 58.946 58.200 0.009 0.000 0.974 236 S CB 0.040 63.247 63.200 0.012 0.000 0.786 236 S HN 0.266 nan 8.310 nan 0.000 0.492 237 Q N 1.328 121.094 119.800 -0.057 0.000 2.432 237 Q HA 0.173 4.512 4.340 -0.002 0.000 0.205 237 Q C 0.420 176.421 176.000 0.003 0.000 0.945 237 Q CA 0.538 56.285 55.803 -0.093 0.000 0.924 237 Q CB -0.113 28.413 28.738 -0.354 0.000 1.016 237 Q HN 0.881 nan 8.270 nan 0.000 0.503 238 E N 0.774 120.993 120.200 0.031 0.000 2.239 238 E HA 0.261 4.610 4.350 -0.002 0.000 0.261 238 E C -0.530 176.102 176.600 0.053 0.000 1.016 238 E CA -0.880 55.551 56.400 0.051 0.000 0.882 238 E CB 0.907 30.644 29.700 0.061 0.000 1.190 238 E HN -0.192 nan 8.360 nan 0.000 0.415 239 D N 2.089 122.531 120.400 0.070 0.000 2.401 239 D HA 0.003 4.642 4.640 -0.002 0.000 0.254 239 D C -1.244 175.106 176.300 0.084 0.000 1.192 239 D CA -2.036 52.015 54.000 0.086 0.000 0.885 239 D CB 1.020 41.895 40.800 0.124 0.000 1.147 239 D HN 0.174 nan 8.370 nan 0.000 0.478 240 P HA -0.177 nan 4.420 nan 0.000 0.216 240 P C 1.166 178.496 177.300 0.050 0.000 1.150 240 P CA 0.966 64.096 63.100 0.051 0.000 0.843 240 P CB 0.319 32.042 31.700 0.037 0.000 0.787 241 R N 0.066 120.593 120.500 0.045 0.000 2.159 241 R HA -0.119 4.220 4.340 -0.002 0.000 0.237 241 R C 2.468 178.798 176.300 0.050 0.000 1.131 241 R CA 1.259 57.346 56.100 -0.022 0.000 0.982 241 R CB -0.428 29.794 30.300 -0.130 0.000 0.868 241 R HN 0.376 nan 8.270 nan 0.000 0.453 242 E N 0.321 120.619 120.200 0.163 0.000 2.051 242 E HA -0.186 4.163 4.350 -0.002 0.000 0.192 242 E C 2.073 178.749 176.600 0.128 0.000 0.991 242 E CA 1.254 57.774 56.400 0.202 0.000 0.799 242 E CB -0.100 29.706 29.700 0.176 0.000 0.748 242 E HN 0.375 nan 8.360 nan 0.000 0.449 243 A N 1.091 123.966 122.820 0.091 0.000 1.933 243 A HA -0.263 4.056 4.320 -0.002 0.000 0.218 243 A C 2.097 179.727 177.584 0.075 0.000 1.175 243 A CA 1.530 53.610 52.037 0.072 0.000 0.628 243 A CB -0.496 18.537 19.000 0.056 0.000 0.814 243 A HN 0.221 nan 8.150 nan 0.000 0.444 244 Q N -0.624 119.218 119.800 0.070 0.000 2.124 244 Q HA -0.153 4.186 4.340 -0.002 0.000 0.202 244 Q C 2.208 178.293 176.000 0.140 0.000 0.977 244 Q CA 1.503 57.359 55.803 0.088 0.000 0.850 244 Q CB -0.301 28.463 28.738 0.044 0.000 0.901 244 Q HN 0.640 nan 8.270 nan 0.000 0.429 245 A N 0.674 123.556 122.820 0.103 0.000 1.873 245 A HA -0.081 4.238 4.320 -0.002 0.000 0.215 245 A C 2.293 179.984 177.584 0.178 0.000 1.186 245 A CA 1.517 53.636 52.037 0.136 0.000 0.616 245 A CB -0.978 18.098 19.000 0.127 0.000 0.823 245 A HN 0.526 nan 8.150 nan 0.000 0.442 246 A N -0.500 122.401 122.820 0.134 0.000 1.986 246 A HA -0.271 4.048 4.320 -0.002 0.000 0.220 246 A C 2.071 179.693 177.584 0.064 0.000 1.171 246 A CA 1.790 53.886 52.037 0.100 0.000 0.640 246 A CB -0.637 18.409 19.000 0.076 0.000 0.811 246 A HN 0.690 nan 8.150 nan 0.000 0.451 247 Q N -2.373 117.458 119.800 0.050 0.000 2.226 247 Q HA -0.183 4.156 4.340 -0.002 0.000 0.204 247 Q C 0.993 176.862 176.000 -0.219 0.000 0.975 247 Q CA 1.250 57.005 55.803 -0.081 0.000 0.866 247 Q CB -0.141 28.542 28.738 -0.092 0.000 0.915 247 Q HN 0.926 nan 8.270 nan 0.000 0.440 248 W N 0.808 122.111 121.300 0.005 0.000 3.223 248 W HA 0.150 4.809 4.660 -0.002 0.000 0.389 248 W C -0.344 176.177 176.519 0.004 0.000 1.118 248 W CA -0.197 57.148 57.345 0.001 0.000 1.902 248 W CB 0.595 30.051 29.460 -0.007 0.000 1.094 248 W HN 0.085 nan 8.180 nan 0.000 0.666 249 E N 0.160 120.453 120.200 0.156 0.000 2.389 249 E HA -0.230 4.119 4.350 -0.002 0.000 0.243 249 E C -0.622 176.056 176.600 0.130 0.000 1.154 249 E CA 0.347 56.816 56.400 0.115 0.000 0.723 249 E CB -2.085 27.668 29.700 0.089 0.000 1.261 249 E HN 0.316 nan 8.360 nan 0.000 0.390 250 L N 0.411 121.723 121.223 0.148 0.000 2.362 250 L HA 0.481 4.820 4.340 -0.002 0.000 0.271 250 L C 0.295 177.252 176.870 0.145 0.000 1.002 250 L CA -0.954 53.957 54.840 0.119 0.000 0.818 250 L CB 1.527 43.651 42.059 0.108 0.000 1.298 250 L HN -0.035 nan 8.230 nan 0.000 0.420 251 N N 1.960 120.749 118.700 0.147 0.000 2.469 251 N HA 0.278 5.017 4.740 -0.002 0.000 0.253 251 N C -1.508 174.194 175.510 0.321 0.000 0.970 251 N CA -0.270 52.929 53.050 0.249 0.000 0.940 251 N CB 1.799 40.486 38.487 0.334 0.000 1.128 251 N HN 0.452 nan 8.380 nan 0.000 0.503 252 Y N 1.837 122.247 120.300 0.185 0.000 2.468 252 Y HA 0.585 5.134 4.550 -0.002 0.000 0.342 252 Y C -0.946 175.082 175.900 0.213 0.000 1.021 252 Y CA -0.647 57.559 58.100 0.178 0.000 1.079 252 Y CB 1.323 39.835 38.460 0.087 0.000 1.226 252 Y HN 0.151 nan 8.280 nan 0.000 0.460 253 V N 4.962 124.588 119.914 -0.481 0.000 2.697 253 V HA 0.595 4.714 4.120 -0.002 0.000 0.300 253 V C -0.674 175.050 176.094 -0.616 0.000 1.115 253 V CA -0.790 61.304 62.300 -0.343 0.000 0.912 253 V CB 1.395 33.136 31.823 -0.137 0.000 1.024 253 V HN 1.023 nan 8.190 nan 0.000 0.431 254 A N 5.156 127.707 122.820 -0.447 0.000 2.354 254 A HA 0.883 5.202 4.320 -0.002 0.000 0.269 254 A C -0.740 176.782 177.584 -0.104 0.000 1.109 254 A CA 0.081 51.967 52.037 -0.252 0.000 0.800 254 A CB 0.617 19.645 19.000 0.046 0.000 1.045 254 A HN 0.679 nan 8.150 nan 0.000 0.489 255 L N 0.539 121.728 121.223 -0.057 0.000 2.177 255 L HA 0.504 4.843 4.340 -0.002 0.000 0.255 255 L C -0.650 176.225 176.870 0.009 0.000 1.065 255 L CA -0.365 54.464 54.840 -0.019 0.000 0.982 255 L CB 1.410 43.459 42.059 -0.017 0.000 1.559 255 L HN 0.728 nan 8.230 nan 0.000 0.492 256 D N 0.183 120.591 120.400 0.014 0.000 2.454 256 D HA 0.624 5.263 4.640 -0.002 0.000 0.247 256 D C -0.337 175.976 176.300 0.022 0.000 1.129 256 D CA -0.243 53.770 54.000 0.023 0.000 0.877 256 D CB 1.787 42.601 40.800 0.023 0.000 1.082 256 D HN 0.621 nan 8.370 nan 0.000 0.537 257 G N 1.393 110.209 108.800 0.027 0.000 2.548 257 G HA2 0.310 4.269 3.960 -0.002 0.000 0.301 257 G HA3 0.310 4.269 3.960 -0.002 0.000 0.301 257 G C -0.420 174.499 174.900 0.032 0.000 1.349 257 G CA -0.856 44.260 45.100 0.026 0.000 0.792 257 G HN 0.327 nan 8.290 nan 0.000 0.481 258 N N -1.390 117.329 118.700 0.031 0.000 2.159 258 N HA 0.223 4.962 4.740 -0.002 0.000 0.217 258 N C -0.060 175.473 175.510 0.037 0.000 1.223 258 N CA -0.058 53.014 53.050 0.035 0.000 0.896 258 N CB 0.762 39.268 38.487 0.031 0.000 1.064 258 N HN 0.409 nan 8.380 nan 0.000 0.518 259 I N 1.038 121.628 120.570 0.033 0.000 2.328 259 I HA 0.460 4.629 4.170 -0.002 0.000 0.287 259 I C 0.479 176.614 176.117 0.030 0.000 1.012 259 I CA -1.163 60.156 61.300 0.032 0.000 1.195 259 I CB 1.349 39.365 38.000 0.026 0.000 1.350 259 I HN 0.046 nan 8.210 nan 0.000 0.464 260 G N 5.161 113.985 108.800 0.039 0.000 2.467 260 G HA2 0.426 4.385 3.960 -0.002 0.000 0.257 260 G HA3 0.426 4.385 3.960 -0.002 0.000 0.257 260 G C -0.714 174.185 174.900 -0.001 0.000 1.227 260 G CA -0.133 44.986 45.100 0.032 0.000 0.835 260 G HN 0.665 nan 8.290 nan 0.000 0.556 261 C N 1.603 120.884 119.300 -0.031 0.000 2.498 261 C HA 0.710 5.169 4.460 -0.002 0.000 0.316 261 C C 0.081 174.994 174.990 -0.127 0.000 1.209 261 C CA -0.681 58.295 59.018 -0.071 0.000 1.518 261 C CB 0.916 28.615 27.740 -0.069 0.000 2.147 261 C HN 0.800 nan 8.230 nan 0.000 0.483 262 M N 3.866 123.372 119.600 -0.156 0.000 2.106 262 M HA 0.717 5.196 4.480 -0.002 0.000 0.288 262 M C -1.729 174.475 176.300 -0.161 0.000 0.941 262 M CA -0.018 55.160 55.300 -0.204 0.000 0.934 262 M CB 0.826 33.243 32.600 -0.305 0.000 1.551 262 M HN 0.577 nan 8.290 nan 0.000 0.437 263 V N 3.834 123.644 119.914 -0.173 0.000 3.040 263 V HA 0.566 4.685 4.120 -0.002 0.000 0.312 263 V C -0.803 175.218 176.094 -0.120 0.000 1.115 263 V CA -0.975 61.250 62.300 -0.125 0.000 0.998 263 V CB 2.561 34.309 31.823 -0.126 0.000 1.042 263 V HN 0.883 nan 8.190 nan 0.000 0.433 264 N N 1.898 120.561 118.700 -0.061 0.000 2.469 264 N HA 0.660 5.399 4.740 -0.002 0.000 0.253 264 N C -0.273 175.217 175.510 -0.034 0.000 0.970 264 N CA 0.142 53.166 53.050 -0.043 0.000 0.940 264 N CB 1.678 40.162 38.487 -0.005 0.000 1.128 264 N HN 1.304 nan 8.380 nan 0.000 0.503 265 G N 0.187 108.961 108.800 -0.042 0.000 3.101 265 G HA2 0.288 4.247 3.960 -0.002 0.000 0.672 265 G HA3 0.288 4.247 3.960 -0.002 0.000 0.672 265 G C 0.396 175.299 174.900 0.006 0.000 1.331 265 G CA -0.317 44.774 45.100 -0.014 0.000 0.925 265 G HN 0.729 nan 8.290 nan 0.000 0.596 266 A N 1.163 124.031 122.820 0.080 0.000 1.902 266 A HA 0.276 4.595 4.320 -0.002 0.000 0.217 266 A C 2.699 180.402 177.584 0.198 0.000 1.181 266 A CA 2.770 54.941 52.037 0.224 0.000 0.623 266 A CB -0.720 18.415 19.000 0.224 0.000 0.818 266 A HN 2.185 nan 8.150 nan 0.000 0.443 267 G N -0.481 108.373 108.800 0.089 0.000 2.404 267 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.214 267 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.214 267 G C 1.444 176.368 174.900 0.040 0.000 1.189 267 G CA 1.038 46.171 45.100 0.056 0.000 0.789 267 G HN 0.428 nan 8.290 nan 0.000 0.533 268 L N 1.496 122.725 121.223 0.010 0.000 2.131 268 L HA 0.138 4.477 4.340 -0.002 0.000 0.210 268 L C 3.008 179.879 176.870 0.001 0.000 1.092 268 L CA 1.820 56.658 54.840 -0.003 0.000 0.759 268 L CB -0.678 41.371 42.059 -0.017 0.000 0.903 268 L HN 0.253 nan 8.230 nan 0.000 0.435 269 A N -0.975 121.841 122.820 -0.007 0.000 1.873 269 A HA -0.217 4.102 4.320 -0.002 0.000 0.215 269 A C 2.279 179.909 177.584 0.075 0.000 1.186 269 A CA 2.013 54.011 52.037 -0.065 0.000 0.616 269 A CB -0.475 18.342 19.000 -0.306 0.000 0.823 269 A HN 0.475 nan 8.150 nan 0.000 0.442 270 M N -0.640 119.072 119.600 0.187 0.000 2.229 270 M HA -0.062 4.417 4.480 -0.002 0.000 0.264 270 M C 2.250 178.594 176.300 0.073 0.000 1.063 270 M CA 1.161 56.561 55.300 0.167 0.000 1.114 270 M CB -0.441 32.239 32.600 0.134 0.000 1.387 270 M HN 0.538 nan 8.290 nan 0.000 0.420 271 G N -0.069 108.758 108.800 0.046 0.000 2.414 271 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.215 271 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.215 271 G C 1.420 176.323 174.900 0.005 0.000 1.188 271 G CA 1.372 46.483 45.100 0.019 0.000 0.783 271 G HN 0.331 nan 8.290 nan 0.000 0.537 272 T N 1.455 116.010 114.554 0.001 0.000 2.665 272 T HA -0.194 4.155 4.350 -0.002 0.000 0.268 272 T C 2.509 177.200 174.700 -0.016 0.000 1.035 272 T CA 1.708 63.798 62.100 -0.016 0.000 1.151 272 T CB -0.268 68.586 68.868 -0.023 0.000 0.862 272 T HN 0.177 nan 8.240 nan 0.000 0.438 273 M N 0.907 120.512 119.600 0.009 0.000 2.106 273 M HA -0.149 4.330 4.480 -0.002 0.000 0.259 273 M C 2.098 178.402 176.300 0.006 0.000 1.068 273 M CA 1.579 56.889 55.300 0.017 0.000 1.100 273 M CB -0.415 32.218 32.600 0.056 0.000 1.351 273 M HN 0.101 nan 8.290 nan 0.000 0.404 274 D N 0.321 120.725 120.400 0.008 0.000 2.097 274 D HA -0.137 4.502 4.640 -0.002 0.000 0.195 274 D C 1.825 178.112 176.300 -0.022 0.000 0.989 274 D CA 1.222 55.223 54.000 0.001 0.000 0.827 274 D CB -0.356 40.448 40.800 0.007 0.000 0.966 274 D HN 0.376 nan 8.370 nan 0.000 0.456 275 I N 0.261 120.797 120.570 -0.057 0.000 2.493 275 I HA -0.196 3.973 4.170 -0.002 0.000 0.254 275 I C 1.921 177.910 176.117 -0.214 0.000 1.160 275 I CA 0.609 61.821 61.300 -0.147 0.000 1.445 275 I CB 0.291 38.189 38.000 -0.170 0.000 1.086 275 I HN -0.170 nan 8.210 nan 0.000 0.433 276 V N 0.711 120.561 119.914 -0.107 0.000 2.591 276 V HA -0.196 3.923 4.120 -0.002 0.000 0.249 276 V C 2.383 178.475 176.094 -0.003 0.000 1.053 276 V CA 1.518 63.781 62.300 -0.063 0.000 1.068 276 V CB -0.341 31.465 31.823 -0.027 0.000 0.689 276 V HN 0.339 nan 8.190 nan 0.000 0.462 277 K N 0.369 120.771 120.400 0.004 0.000 2.062 277 K HA -0.099 4.220 4.320 -0.002 0.000 0.205 277 K C 1.860 178.498 176.600 0.064 0.000 1.051 277 K CA 1.364 57.670 56.287 0.032 0.000 0.941 277 K CB -0.743 31.771 32.500 0.023 0.000 0.719 277 K HN 0.263 nan 8.250 nan 0.000 0.440 278 L N 1.137 122.405 121.223 0.075 0.000 2.042 278 L HA -0.159 4.180 4.340 -0.002 0.000 0.210 278 L C 1.040 178.082 176.870 0.288 0.000 1.076 278 L CA 1.939 56.876 54.840 0.160 0.000 0.749 278 L CB -0.574 41.590 42.059 0.175 0.000 0.893 278 L HN 0.384 nan 8.230 nan 0.000 0.432 279 H N -1.243 117.834 119.070 0.013 0.000 2.704 279 H HA 0.284 4.839 4.556 -0.002 0.000 0.315 279 H C 1.353 176.688 175.328 0.012 0.000 1.117 279 H CA 0.152 56.207 56.048 0.012 0.000 1.129 279 H CB -0.310 29.460 29.762 0.012 0.000 1.439 279 H HN 0.524 nan 8.280 nan 0.000 0.528 280 G N 0.723 109.594 108.800 0.120 0.000 2.212 280 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.266 280 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.266 280 G C 0.852 175.786 174.900 0.058 0.000 0.978 280 G CA 0.113 45.254 45.100 0.069 0.000 0.632 280 G HN 0.679 nan 8.290 nan 0.000 0.537 281 G N -0.681 108.157 108.800 0.064 0.000 2.616 281 G HA2 0.510 4.469 3.960 -0.002 0.000 0.268 281 G HA3 0.510 4.469 3.960 -0.002 0.000 0.268 281 G C -0.386 174.535 174.900 0.034 0.000 1.213 281 G CA 0.196 45.322 45.100 0.044 0.000 0.926 281 G HN 0.343 nan 8.290 nan 0.000 0.523 282 E N 0.340 120.557 120.200 0.028 0.000 2.325 282 E HA 0.415 4.764 4.350 -0.002 0.000 0.248 282 E C -2.453 174.160 176.600 0.023 0.000 0.912 282 E CA -2.069 54.346 56.400 0.025 0.000 0.782 282 E CB 1.846 31.561 29.700 0.024 0.000 1.264 282 E HN 0.107 nan 8.360 nan 0.000 0.417 283 P HA 0.076 nan 4.420 nan 0.000 0.267 283 P C -0.300 177.012 177.300 0.019 0.000 1.205 283 P CA 0.152 63.263 63.100 0.019 0.000 0.765 283 P CB 1.331 33.043 31.700 0.020 0.000 0.828 284 A N 3.233 126.066 122.820 0.022 0.000 2.220 284 A HA 0.137 4.456 4.320 -0.002 0.000 0.211 284 A C 0.574 178.165 177.584 0.011 0.000 1.176 284 A CA 0.511 52.564 52.037 0.026 0.000 0.834 284 A CB -0.382 18.644 19.000 0.044 0.000 0.868 284 A HN 0.726 nan 8.150 nan 0.000 0.488 285 N N -1.856 116.839 118.700 -0.007 0.000 3.322 285 N HA 0.210 4.949 4.740 -0.002 0.000 0.233 285 N C -1.548 173.947 175.510 -0.024 0.000 1.399 285 N CA -0.500 52.502 53.050 -0.080 0.000 0.894 285 N CB 0.529 38.965 38.487 -0.085 0.000 1.440 285 N HN 0.077 nan 8.380 nan 0.000 0.503 286 F N 1.224 121.033 119.950 -0.236 0.000 2.458 286 F HA 0.764 5.290 4.527 -0.002 0.000 0.336 286 F C -1.271 174.444 175.800 -0.141 0.000 1.114 286 F CA -0.733 57.178 58.000 -0.148 0.000 0.987 286 F CB 1.066 39.986 39.000 -0.134 0.000 1.130 286 F HN 0.537 nan 8.300 nan 0.000 0.458 287 L N 6.403 127.232 121.223 -0.657 0.000 2.528 287 L HA 0.335 4.674 4.340 -0.002 0.000 0.267 287 L C -2.045 174.458 176.870 -0.612 0.000 0.961 287 L CA -0.573 54.011 54.840 -0.428 0.000 0.866 287 L CB 1.405 43.421 42.059 -0.072 0.000 1.248 287 L HN 0.716 nan 8.230 nan 0.000 0.404 288 D N 4.136 124.192 120.400 -0.573 0.000 2.303 288 D HA 0.308 4.947 4.640 -0.002 0.000 0.236 288 D C -0.745 175.475 176.300 -0.133 0.000 1.068 288 D CA -0.213 53.570 54.000 -0.362 0.000 0.830 288 D CB 2.039 42.688 40.800 -0.252 0.000 1.109 288 D HN 0.188 nan 8.370 nan 0.000 0.496 289 V N 5.141 124.991 119.914 -0.106 0.000 2.370 289 V HA 0.353 4.472 4.120 -0.002 0.000 0.257 289 V C 1.644 177.735 176.094 -0.005 0.000 1.064 289 V CA 0.169 62.443 62.300 -0.044 0.000 0.975 289 V CB 0.597 32.389 31.823 -0.052 0.000 1.067 289 V HN 0.783 nan 8.190 nan 0.000 0.485 290 G N 4.129 112.944 108.800 0.026 0.000 2.424 290 G HA2 0.073 4.032 3.960 -0.002 0.000 0.214 290 G HA3 0.073 4.032 3.960 -0.002 0.000 0.214 290 G C 0.914 175.839 174.900 0.042 0.000 1.202 290 G CA 0.573 45.696 45.100 0.039 0.000 0.793 290 G HN 0.828 nan 8.290 nan 0.000 0.534 291 G N -0.293 108.544 108.800 0.062 0.000 2.611 291 G HA2 0.444 4.403 3.960 -0.002 0.000 0.273 291 G HA3 0.444 4.403 3.960 -0.002 0.000 0.273 291 G C 0.550 175.482 174.900 0.053 0.000 1.305 291 G CA 0.070 45.209 45.100 0.066 0.000 1.010 291 G HN 0.529 nan 8.290 nan 0.000 0.509 292 G N -1.279 107.554 108.800 0.055 0.000 2.398 292 G HA2 0.520 4.479 3.960 -0.002 0.000 0.246 292 G HA3 0.520 4.479 3.960 -0.002 0.000 0.246 292 G C 0.622 175.549 174.900 0.044 0.000 1.289 292 G CA 0.366 45.493 45.100 0.044 0.000 0.869 292 G HN 1.141 nan 8.290 nan 0.000 0.543 293 A N 2.695 125.532 122.820 0.028 0.000 3.076 293 A HA 0.435 4.754 4.320 -0.002 0.000 0.269 293 A C 1.344 178.941 177.584 0.023 0.000 1.916 293 A CA 0.463 52.510 52.037 0.016 0.000 1.492 293 A CB -1.138 17.866 19.000 0.006 0.000 1.000 293 A HN 1.100 nan 8.150 nan 0.000 0.615 294 T N -1.910 112.665 114.554 0.036 0.000 2.899 294 T HA 0.261 4.610 4.350 -0.002 0.000 0.284 294 T C 1.274 175.986 174.700 0.020 0.000 1.004 294 T CA -0.575 61.549 62.100 0.039 0.000 1.043 294 T CB 1.081 69.991 68.868 0.069 0.000 1.013 294 T HN 0.340 nan 8.240 nan 0.000 0.518 295 K N 0.976 121.387 120.400 0.019 0.000 2.034 295 K HA -0.200 4.119 4.320 -0.002 0.000 0.214 295 K C 1.975 178.555 176.600 -0.032 0.000 1.051 295 K CA 2.277 58.567 56.287 0.005 0.000 0.931 295 K CB -0.555 31.951 32.500 0.010 0.000 0.715 295 K HN 0.785 nan 8.250 nan 0.000 0.446 296 E N -0.103 120.078 120.200 -0.031 0.000 2.085 296 E HA -0.150 4.199 4.350 -0.002 0.000 0.194 296 E C 2.160 178.549 176.600 -0.352 0.000 0.994 296 E CA 1.237 57.559 56.400 -0.130 0.000 0.801 296 E CB -0.161 29.552 29.700 0.023 0.000 0.743 296 E HN 0.241 nan 8.360 nan 0.000 0.453 297 R N 0.187 120.580 120.500 -0.179 0.000 2.092 297 R HA -0.062 4.277 4.340 -0.002 0.000 0.231 297 R C 2.014 178.193 176.300 -0.202 0.000 1.119 297 R CA 0.922 56.901 56.100 -0.202 0.000 0.970 297 R CB -0.046 30.295 30.300 0.068 0.000 0.864 297 R HN 0.082 nan 8.270 nan 0.000 0.440 298 V N 0.107 119.956 119.914 -0.109 0.000 2.427 298 V HA -0.206 3.913 4.120 -0.002 0.000 0.248 298 V C 2.102 178.182 176.094 -0.023 0.000 1.051 298 V CA 2.125 64.379 62.300 -0.076 0.000 1.048 298 V CB -0.437 31.389 31.823 0.005 0.000 0.666 298 V HN 0.430 nan 8.190 nan 0.000 0.456 299 T N -0.450 114.082 114.554 -0.038 0.000 2.622 299 T HA -0.200 4.149 4.350 -0.002 0.000 0.266 299 T C 1.935 176.574 174.700 -0.100 0.000 1.047 299 T CA 1.584 63.680 62.100 -0.006 0.000 1.159 299 T CB -0.306 68.505 68.868 -0.095 0.000 0.863 299 T HN 0.408 nan 8.240 nan 0.000 0.422 300 E N 1.133 121.131 120.200 -0.337 0.000 2.114 300 E HA -0.179 4.170 4.350 -0.002 0.000 0.199 300 E C 2.470 178.910 176.600 -0.267 0.000 1.008 300 E CA 1.432 57.570 56.400 -0.436 0.000 0.810 300 E CB -0.608 28.537 29.700 -0.925 0.000 0.739 300 E HN 0.529 nan 8.360 nan 0.000 0.456 301 A N 0.236 122.912 122.820 -0.239 0.000 1.902 301 A HA -0.158 4.161 4.320 -0.002 0.000 0.217 301 A C 2.090 179.550 177.584 -0.207 0.000 1.181 301 A CA 1.146 53.050 52.037 -0.223 0.000 0.623 301 A CB -0.731 18.109 19.000 -0.268 0.000 0.818 301 A HN 0.159 nan 8.150 nan 0.000 0.443 302 F N 0.726 120.607 119.950 -0.116 0.000 2.102 302 F HA -0.140 4.386 4.527 -0.002 0.000 0.298 302 F C 2.394 178.139 175.800 -0.093 0.000 1.105 302 F CA 1.773 59.721 58.000 -0.086 0.000 1.239 302 F CB -0.196 38.756 39.000 -0.080 0.000 0.991 302 F HN 0.144 nan 8.300 nan 0.000 0.474 303 K N 0.194 120.640 120.400 0.075 0.000 2.044 303 K HA -0.204 4.115 4.320 -0.002 0.000 0.210 303 K C 2.127 178.696 176.600 -0.051 0.000 1.049 303 K CA 1.917 58.200 56.287 -0.005 0.000 0.927 303 K CB -0.811 31.653 32.500 -0.060 0.000 0.713 303 K HN 0.322 nan 8.250 nan 0.000 0.443 304 I N 0.940 121.435 120.570 -0.125 0.000 2.202 304 I HA -0.257 3.912 4.170 -0.002 0.000 0.242 304 I C 2.473 178.472 176.117 -0.196 0.000 1.091 304 I CA 1.163 62.318 61.300 -0.242 0.000 1.368 304 I CB -0.331 37.424 38.000 -0.409 0.000 1.058 304 I HN 0.068 nan 8.210 nan 0.000 0.410 305 I N 0.654 121.180 120.570 -0.074 0.000 2.179 305 I HA -0.289 3.880 4.170 -0.002 0.000 0.242 305 I C 2.233 178.397 176.117 0.078 0.000 1.088 305 I CA 1.501 62.840 61.300 0.066 0.000 1.357 305 I CB -0.199 37.833 38.000 0.054 0.000 1.051 305 I HN 0.179 nan 8.210 nan 0.000 0.409 306 L N 0.480 121.747 121.223 0.074 0.000 2.622 306 L HA -0.080 4.259 4.340 -0.002 0.000 0.233 306 L C 2.482 179.377 176.870 0.041 0.000 1.156 306 L CA 0.652 55.535 54.840 0.073 0.000 0.866 306 L CB -0.594 41.518 42.059 0.088 0.000 0.980 306 L HN 0.352 nan 8.230 nan 0.000 0.448 307 S N -1.733 113.977 115.700 0.017 0.000 2.474 307 S HA -0.137 4.332 4.470 -0.002 0.000 0.235 307 S C 0.754 175.373 174.600 0.032 0.000 0.997 307 S CA 0.319 58.523 58.200 0.007 0.000 0.949 307 S CB -0.358 62.825 63.200 -0.029 0.000 0.766 307 S HN 0.414 nan 8.310 nan 0.000 0.517 308 D N 1.162 121.595 120.400 0.056 0.000 2.232 308 D HA 0.246 4.885 4.640 -0.002 0.000 0.242 308 D C -0.001 176.331 176.300 0.053 0.000 1.093 308 D CA -0.587 53.453 54.000 0.067 0.000 0.845 308 D CB 1.221 42.081 40.800 0.100 0.000 1.124 308 D HN -0.094 nan 8.370 nan 0.000 0.467 309 D N 2.847 123.273 120.400 0.043 0.000 2.347 309 D HA -0.071 4.568 4.640 -0.002 0.000 0.215 309 D C 1.305 177.626 176.300 0.036 0.000 0.976 309 D CA 0.402 54.423 54.000 0.035 0.000 0.884 309 D CB 0.386 41.202 40.800 0.027 0.000 0.915 309 D HN 0.449 nan 8.370 nan 0.000 0.526 310 K N 0.641 121.066 120.400 0.041 0.000 2.283 310 K HA 0.007 4.326 4.320 -0.002 0.000 0.202 310 K C 0.651 177.276 176.600 0.040 0.000 1.048 310 K CA 0.109 56.419 56.287 0.038 0.000 0.948 310 K CB 0.078 32.602 32.500 0.040 0.000 0.742 310 K HN 0.071 nan 8.250 nan 0.000 0.458 311 V N 3.186 123.129 119.914 0.048 0.000 2.485 311 V HA -0.037 4.082 4.120 -0.002 0.000 0.287 311 V C 1.268 177.388 176.094 0.044 0.000 1.022 311 V CA 0.619 62.950 62.300 0.052 0.000 1.067 311 V CB 0.737 32.600 31.823 0.067 0.000 0.967 311 V HN 0.141 nan 8.190 nan 0.000 0.479 312 K N 2.936 123.361 120.400 0.041 0.000 2.380 312 K HA 0.539 4.858 4.320 -0.002 0.000 0.198 312 K C 0.229 176.851 176.600 0.037 0.000 1.070 312 K CA 0.602 56.909 56.287 0.034 0.000 1.040 312 K CB 1.449 33.966 32.500 0.029 0.000 0.903 312 K HN 0.761 nan 8.250 nan 0.000 0.549 313 A N 0.215 123.063 122.820 0.046 0.000 2.608 313 A HA 0.625 4.944 4.320 -0.002 0.000 0.292 313 A C -1.530 176.095 177.584 0.067 0.000 1.066 313 A CA -0.567 51.501 52.037 0.052 0.000 0.676 313 A CB 1.558 20.582 19.000 0.041 0.000 1.277 313 A HN -0.150 nan 8.150 nan 0.000 0.413 314 V N 1.295 121.260 119.914 0.086 0.000 2.577 314 V HA 0.537 4.656 4.120 -0.002 0.000 0.303 314 V C -1.128 175.008 176.094 0.071 0.000 1.042 314 V CA -0.467 61.891 62.300 0.097 0.000 0.872 314 V CB 1.524 33.471 31.823 0.207 0.000 0.998 314 V HN 0.895 nan 8.190 nan 0.000 0.423 315 L N 6.983 128.222 121.223 0.027 0.000 2.265 315 L HA 0.671 5.010 4.340 -0.002 0.000 0.289 315 L C -0.444 176.414 176.870 -0.020 0.000 1.033 315 L CA 0.105 54.951 54.840 0.009 0.000 0.814 315 L CB 1.458 43.515 42.059 -0.003 0.000 1.203 315 L HN 0.435 nan 8.230 nan 0.000 0.423 316 V N 5.879 125.788 119.914 -0.009 0.000 2.427 316 V HA 0.458 4.577 4.120 -0.002 0.000 0.286 316 V C -0.148 175.932 176.094 -0.023 0.000 1.034 316 V CA -0.619 61.657 62.300 -0.039 0.000 0.893 316 V CB 1.592 33.407 31.823 -0.014 0.000 0.982 316 V HN 0.888 nan 8.190 nan 0.000 0.452 317 N N 4.850 123.531 118.700 -0.032 0.000 2.581 317 N HA 0.495 5.234 4.740 -0.002 0.000 0.279 317 N C -1.520 173.994 175.510 0.007 0.000 1.124 317 N CA -0.488 52.558 53.050 -0.007 0.000 0.833 317 N CB 1.031 39.516 38.487 -0.004 0.000 1.338 317 N HN 0.607 nan 8.380 nan 0.000 0.533 318 I N 3.702 124.283 120.570 0.018 0.000 2.420 318 I HA 0.301 4.470 4.170 -0.002 0.000 0.282 318 I C -1.082 175.088 176.117 0.089 0.000 1.019 318 I CA -0.723 60.602 61.300 0.043 0.000 1.130 318 I CB 0.969 38.977 38.000 0.014 0.000 1.262 318 I HN 0.437 nan 8.210 nan 0.000 0.454 319 F N 6.280 126.218 119.950 -0.019 0.000 2.404 319 F HA 0.674 5.200 4.527 -0.002 0.000 0.354 319 F C 1.022 176.817 175.800 -0.009 0.000 1.122 319 F CA 0.067 58.060 58.000 -0.012 0.000 1.080 319 F CB 0.732 39.725 39.000 -0.011 0.000 1.131 319 F HN 0.726 nan 8.300 nan 0.000 0.471 320 G N 3.764 112.777 108.800 0.356 0.000 2.611 320 G HA2 0.217 4.176 3.960 -0.002 0.000 0.301 320 G HA3 0.217 4.176 3.960 -0.002 0.000 0.301 320 G C 0.510 175.498 174.900 0.147 0.000 1.233 320 G CA 0.207 45.467 45.100 0.266 0.000 0.993 320 G HN 2.308 nan 8.290 nan 0.000 0.553 321 G N -2.267 106.602 108.800 0.116 0.000 2.712 321 G HA2 0.287 4.246 3.960 -0.002 0.000 0.683 321 G HA3 0.287 4.246 3.960 -0.002 0.000 0.683 321 G C 0.370 175.301 174.900 0.052 0.000 1.320 321 G CA 0.610 45.751 45.100 0.068 0.000 0.847 321 G HN 2.406 nan 8.290 nan 0.000 0.553 322 I N -2.252 118.341 120.570 0.039 0.000 3.764 322 I HA 0.569 4.738 4.170 -0.002 0.000 0.312 322 I C 0.331 176.465 176.117 0.029 0.000 1.340 322 I CA -0.422 60.897 61.300 0.032 0.000 1.195 322 I CB 0.035 38.051 38.000 0.027 0.000 1.068 322 I HN 0.395 nan 8.210 nan 0.000 0.421 323 V N 0.822 120.753 119.914 0.029 0.000 2.638 323 V HA 0.374 4.493 4.120 -0.002 0.000 0.306 323 V C 0.313 176.418 176.094 0.019 0.000 1.052 323 V CA -0.831 61.483 62.300 0.024 0.000 0.885 323 V CB 1.970 33.807 31.823 0.024 0.000 0.999 323 V HN 0.342 nan 8.190 nan 0.000 0.424 324 R N 2.028 122.537 120.500 0.014 0.000 2.480 324 R HA 0.026 4.365 4.340 -0.002 0.000 0.303 324 R C 1.157 177.459 176.300 0.003 0.000 0.985 324 R CA 0.028 56.132 56.100 0.008 0.000 1.051 324 R CB 0.170 30.474 30.300 0.006 0.000 0.935 324 R HN 0.969 nan 8.270 nan 0.000 0.410 325 C N 3.159 122.455 119.300 -0.005 0.000 2.398 325 C HA -0.173 4.286 4.460 -0.002 0.000 0.282 325 C C 2.039 177.024 174.990 -0.007 0.000 1.275 325 C CA 1.429 60.440 59.018 -0.012 0.000 1.797 325 C CB -0.831 26.891 27.740 -0.030 0.000 1.991 325 C HN 0.903 nan 8.230 nan 0.000 0.505 326 D N 0.166 120.563 120.400 -0.005 0.000 2.234 326 D HA -0.086 4.553 4.640 -0.002 0.000 0.205 326 D C 1.860 178.162 176.300 0.002 0.000 0.962 326 D CA 0.869 54.867 54.000 -0.003 0.000 0.855 326 D CB -0.650 40.148 40.800 -0.004 0.000 0.951 326 D HN 0.441 nan 8.370 nan 0.000 0.500 327 L N 0.172 121.397 121.223 0.005 0.000 2.156 327 L HA 0.013 4.352 4.340 -0.002 0.000 0.208 327 L C 2.738 179.615 176.870 0.012 0.000 1.095 327 L CA 0.449 55.294 54.840 0.009 0.000 0.770 327 L CB -0.184 41.882 42.059 0.011 0.000 0.914 327 L HN -0.071 nan 8.230 nan 0.000 0.439 328 I N -0.177 120.400 120.570 0.012 0.000 2.163 328 I HA -0.287 3.882 4.170 -0.002 0.000 0.240 328 I C 2.781 178.911 176.117 0.021 0.000 1.081 328 I CA 1.208 62.518 61.300 0.016 0.000 1.353 328 I CB -0.401 37.605 38.000 0.012 0.000 1.054 328 I HN 0.200 nan 8.210 nan 0.000 0.407 329 A N 0.280 123.108 122.820 0.014 0.000 1.940 329 A HA -0.282 4.037 4.320 -0.002 0.000 0.219 329 A C 1.932 179.525 177.584 0.014 0.000 1.176 329 A CA 2.234 54.280 52.037 0.015 0.000 0.631 329 A CB -0.641 18.362 19.000 0.005 0.000 0.814 329 A HN 0.362 nan 8.150 nan 0.000 0.446 330 D N -0.472 119.935 120.400 0.010 0.000 2.084 330 D HA -0.074 4.565 4.640 -0.002 0.000 0.194 330 D C 2.180 178.486 176.300 0.010 0.000 0.990 330 D CA 1.608 55.612 54.000 0.006 0.000 0.826 330 D CB -0.762 40.041 40.800 0.005 0.000 0.971 330 D HN 0.383 nan 8.370 nan 0.000 0.453 331 G N 0.828 109.639 108.800 0.019 0.000 2.440 331 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.218 331 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.218 331 G C 1.800 176.728 174.900 0.046 0.000 1.154 331 G CA 0.446 45.561 45.100 0.026 0.000 0.767 331 G HN 0.292 nan 8.290 nan 0.000 0.552 332 I N 0.503 121.114 120.570 0.068 0.000 2.264 332 I HA -0.162 4.007 4.170 -0.002 0.000 0.248 332 I C 2.634 178.765 176.117 0.023 0.000 1.111 332 I CA 0.888 62.261 61.300 0.121 0.000 1.382 332 I CB -0.237 37.839 38.000 0.126 0.000 1.060 332 I HN 0.209 nan 8.210 nan 0.000 0.418 333 I N 0.600 121.167 120.570 -0.005 0.000 2.193 333 I HA -0.149 4.020 4.170 -0.002 0.000 0.240 333 I C 2.712 178.793 176.117 -0.060 0.000 1.084 333 I CA 1.501 62.776 61.300 -0.041 0.000 1.365 333 I CB -0.956 37.028 38.000 -0.027 0.000 1.064 333 I HN 0.204 nan 8.210 nan 0.000 0.410 334 G N 0.544 109.323 108.800 -0.035 0.000 2.462 334 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.220 334 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.220 334 G C 1.790 176.655 174.900 -0.060 0.000 1.121 334 G CA 0.923 46.000 45.100 -0.039 0.000 0.758 334 G HN 0.493 nan 8.290 nan 0.000 0.559 335 A N 0.204 122.987 122.820 -0.063 0.000 1.840 335 A HA 0.157 4.476 4.320 -0.002 0.000 0.214 335 A C 2.546 179.974 177.584 -0.260 0.000 1.198 335 A CA 1.523 53.504 52.037 -0.093 0.000 0.608 335 A CB -0.713 18.321 19.000 0.058 0.000 0.839 335 A HN 0.217 nan 8.150 nan 0.000 0.443 336 V N 0.208 119.903 119.914 -0.364 0.000 2.453 336 V HA -0.299 3.820 4.120 -0.002 0.000 0.252 336 V C 2.967 178.924 176.094 -0.228 0.000 1.068 336 V CA 2.068 64.126 62.300 -0.403 0.000 1.070 336 V CB -1.225 30.404 31.823 -0.322 0.000 0.664 336 V HN 0.629 nan 8.190 nan 0.000 0.461 337 A N -0.625 122.103 122.820 -0.154 0.000 1.854 337 A HA -0.213 4.106 4.320 -0.002 0.000 0.214 337 A C 2.323 179.853 177.584 -0.090 0.000 1.192 337 A CA 1.651 53.627 52.037 -0.102 0.000 0.611 337 A CB -0.502 18.454 19.000 -0.073 0.000 0.832 337 A HN 0.555 nan 8.150 nan 0.000 0.442 338 E N -0.282 119.866 120.200 -0.085 0.000 2.106 338 E HA -0.113 4.236 4.350 -0.002 0.000 0.192 338 E C 1.800 178.355 176.600 -0.075 0.000 0.984 338 E CA 1.369 57.729 56.400 -0.067 0.000 0.806 338 E CB -0.020 29.647 29.700 -0.056 0.000 0.750 338 E HN 0.313 nan 8.360 nan 0.000 0.458 339 V N -0.010 119.841 119.914 -0.105 0.000 2.591 339 V HA 0.012 4.131 4.120 -0.002 0.000 0.249 339 V C 1.205 177.240 176.094 -0.097 0.000 1.053 339 V CA 1.051 63.292 62.300 -0.099 0.000 1.068 339 V CB -0.097 31.652 31.823 -0.123 0.000 0.689 339 V HN 0.549 nan 8.190 nan 0.000 0.462 340 G N 1.012 109.740 108.800 -0.120 0.000 2.470 340 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.286 340 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.286 340 G C -0.218 174.619 174.900 -0.106 0.000 1.115 340 G CA 0.030 45.071 45.100 -0.097 0.000 1.122 340 G HN 0.384 nan 8.290 nan 0.000 0.522 341 V N 1.666 121.485 119.914 -0.159 0.000 2.427 341 V HA 0.154 4.273 4.120 -0.002 0.000 0.268 341 V C 1.485 177.523 176.094 -0.094 0.000 1.046 341 V CA -0.241 61.969 62.300 -0.149 0.000 0.970 341 V CB 1.187 32.842 31.823 -0.281 0.000 1.001 341 V HN 0.530 nan 8.190 nan 0.000 0.476 342 N N 2.669 121.337 118.700 -0.053 0.000 2.300 342 N HA -0.046 4.693 4.740 -0.002 0.000 0.179 342 N C 0.741 176.238 175.510 -0.022 0.000 1.016 342 N CA 0.841 53.871 53.050 -0.033 0.000 0.876 342 N CB 0.131 38.607 38.487 -0.019 0.000 0.979 342 N HN 0.675 nan 8.380 nan 0.000 0.432 343 V N 0.313 120.221 119.914 -0.010 0.000 2.953 343 V HA 0.396 4.515 4.120 -0.002 0.000 0.304 343 V C -2.287 173.810 176.094 0.004 0.000 1.073 343 V CA -1.870 60.434 62.300 0.006 0.000 1.064 343 V CB 0.746 32.586 31.823 0.029 0.000 1.047 343 V HN -0.015 nan 8.190 nan 0.000 0.478 344 P HA 0.261 nan 4.420 nan 0.000 0.276 344 P C -0.734 176.588 177.300 0.037 0.000 1.235 344 P CA -0.048 63.061 63.100 0.014 0.000 0.772 344 P CB 1.258 32.967 31.700 0.015 0.000 0.871 345 V N 4.928 124.865 119.914 0.038 0.000 2.347 345 V HA 0.163 4.282 4.120 -0.002 0.000 0.280 345 V C 0.550 176.681 176.094 0.061 0.000 1.021 345 V CA -0.702 61.646 62.300 0.080 0.000 0.847 345 V CB 1.700 33.587 31.823 0.107 0.000 0.990 345 V HN 0.284 nan 8.190 nan 0.000 0.444 346 V N 6.175 126.123 119.914 0.057 0.000 2.439 346 V HA 0.472 4.591 4.120 -0.002 0.000 0.282 346 V C 0.002 176.120 176.094 0.039 0.000 1.039 346 V CA -0.339 61.984 62.300 0.038 0.000 0.913 346 V CB 1.718 33.559 31.823 0.029 0.000 0.983 346 V HN 0.619 nan 8.190 nan 0.000 0.460 347 V N 5.439 125.371 119.914 0.029 0.000 2.604 347 V HA 0.646 4.765 4.120 -0.002 0.000 0.305 347 V C -0.139 175.958 176.094 0.005 0.000 1.043 347 V CA -0.855 61.459 62.300 0.022 0.000 0.888 347 V CB 2.134 33.975 31.823 0.030 0.000 0.995 347 V HN 0.782 nan 8.190 nan 0.000 0.429 348 R N 4.737 125.235 120.500 -0.003 0.000 2.422 348 R HA 0.590 4.929 4.340 -0.002 0.000 0.307 348 R C -1.703 174.578 176.300 -0.031 0.000 1.004 348 R CA -0.399 55.691 56.100 -0.017 0.000 0.882 348 R CB 0.977 31.271 30.300 -0.011 0.000 1.164 348 R HN 0.758 nan 8.270 nan 0.000 0.489 349 L N 2.175 123.369 121.223 -0.049 0.000 2.334 349 L HA 0.589 4.928 4.340 -0.002 0.000 0.270 349 L C -0.313 176.471 176.870 -0.143 0.000 1.018 349 L CA -0.932 53.866 54.840 -0.071 0.000 0.811 349 L CB 1.682 43.711 42.059 -0.051 0.000 1.271 349 L HN 0.520 nan 8.230 nan 0.000 0.443 350 E N 0.276 120.350 120.200 -0.211 0.000 2.406 350 E HA 0.597 4.946 4.350 -0.002 0.000 0.297 350 E C -0.575 175.795 176.600 -0.383 0.000 0.917 350 E CA 0.371 56.531 56.400 -0.401 0.000 0.795 350 E CB 1.587 30.823 29.700 -0.772 0.000 1.285 350 E HN 0.785 nan 8.360 nan 0.000 0.400 351 G N 3.261 111.900 108.800 -0.268 0.000 2.236 351 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.231 351 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.231 351 G C -1.029 173.827 174.900 -0.074 0.000 1.334 351 G CA -0.671 44.342 45.100 -0.145 0.000 1.137 351 G HN 0.498 nan 8.290 nan 0.000 0.482 352 N N 2.158 120.838 118.700 -0.033 0.000 2.434 352 N HA 0.340 5.079 4.740 -0.002 0.000 0.268 352 N C 0.788 176.284 175.510 -0.024 0.000 1.256 352 N CA 0.996 54.034 53.050 -0.020 0.000 0.914 352 N CB 0.075 38.560 38.487 -0.003 0.000 1.088 352 N HN 0.635 nan 8.380 nan 0.000 0.478 353 N N 0.574 119.259 118.700 -0.025 0.000 2.901 353 N HA -0.221 4.518 4.740 -0.002 0.000 0.248 353 N C 0.657 176.149 175.510 -0.031 0.000 1.044 353 N CA 0.812 53.848 53.050 -0.023 0.000 0.847 353 N CB -1.264 37.215 38.487 -0.014 0.000 1.127 353 N HN 0.600 nan 8.380 nan 0.000 0.562 354 A N 0.352 123.143 122.820 -0.048 0.000 1.948 354 A HA -0.216 4.103 4.320 -0.002 0.000 0.220 354 A C 2.053 179.611 177.584 -0.043 0.000 1.177 354 A CA 2.148 54.150 52.037 -0.059 0.000 0.636 354 A CB -0.223 18.720 19.000 -0.095 0.000 0.815 354 A HN 0.496 nan 8.150 nan 0.000 0.449 355 E N -0.440 119.738 120.200 -0.037 0.000 2.028 355 E HA -0.138 4.211 4.350 -0.002 0.000 0.191 355 E C 1.923 178.511 176.600 -0.021 0.000 0.988 355 E CA 1.163 57.547 56.400 -0.028 0.000 0.799 355 E CB -0.516 29.169 29.700 -0.024 0.000 0.755 355 E HN 0.518 nan 8.360 nan 0.000 0.447 356 L N 0.836 122.048 121.223 -0.018 0.000 2.017 356 L HA -0.015 4.324 4.340 -0.002 0.000 0.208 356 L C 2.078 178.940 176.870 -0.012 0.000 1.073 356 L CA 2.502 57.333 54.840 -0.014 0.000 0.745 356 L CB -1.158 40.894 42.059 -0.012 0.000 0.894 356 L HN 0.172 nan 8.230 nan 0.000 0.432 357 G N -0.854 107.937 108.800 -0.015 0.000 2.421 357 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.216 357 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.216 357 G C 1.622 176.515 174.900 -0.011 0.000 1.171 357 G CA 1.003 46.096 45.100 -0.012 0.000 0.775 357 G HN 0.699 nan 8.290 nan 0.000 0.543 358 A N 0.534 123.345 122.820 -0.015 0.000 1.978 358 A HA -0.078 4.241 4.320 -0.002 0.000 0.220 358 A C 2.194 179.772 177.584 -0.009 0.000 1.170 358 A CA 2.259 54.288 52.037 -0.013 0.000 0.636 358 A CB -0.389 18.601 19.000 -0.017 0.000 0.810 358 A HN 0.457 nan 8.150 nan 0.000 0.448 359 K N -0.069 120.325 120.400 -0.010 0.000 2.007 359 K HA -0.123 4.196 4.320 -0.002 0.000 0.206 359 K C 1.965 178.560 176.600 -0.007 0.000 1.047 359 K CA 1.412 57.694 56.287 -0.008 0.000 0.937 359 K CB -0.195 32.300 32.500 -0.009 0.000 0.718 359 K HN 0.399 nan 8.250 nan 0.000 0.438 360 K N 0.732 121.128 120.400 -0.007 0.000 2.089 360 K HA -0.194 4.125 4.320 -0.002 0.000 0.210 360 K C 2.168 178.764 176.600 -0.006 0.000 1.048 360 K CA 1.624 57.907 56.287 -0.006 0.000 0.926 360 K CB -0.278 32.219 32.500 -0.005 0.000 0.714 360 K HN 0.238 nan 8.250 nan 0.000 0.448 361 L N 0.341 121.561 121.223 -0.005 0.000 2.005 361 L HA -0.162 4.177 4.340 -0.002 0.000 0.207 361 L C 2.710 179.576 176.870 -0.006 0.000 1.072 361 L CA 1.208 56.046 54.840 -0.004 0.000 0.744 361 L CB -0.711 41.348 42.059 0.001 0.000 0.895 361 L HN 0.202 nan 8.230 nan 0.000 0.433 362 A N -0.238 122.579 122.820 -0.005 0.000 1.933 362 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 362 A C 1.852 179.432 177.584 -0.007 0.000 1.175 362 A CA 1.928 53.961 52.037 -0.006 0.000 0.628 362 A CB -0.471 18.526 19.000 -0.005 0.000 0.814 362 A HN 0.398 nan 8.150 nan 0.000 0.444 363 D N -0.184 120.211 120.400 -0.008 0.000 2.317 363 D HA -0.079 4.560 4.640 -0.002 0.000 0.211 363 D C 2.270 178.564 176.300 -0.010 0.000 0.966 363 D CA 1.224 55.219 54.000 -0.008 0.000 0.876 363 D CB -0.200 40.595 40.800 -0.008 0.000 0.927 363 D HN 0.590 nan 8.370 nan 0.000 0.519 364 S N 0.545 116.238 115.700 -0.012 0.000 2.419 364 S HA -0.078 4.391 4.470 -0.002 0.000 0.235 364 S C 1.667 176.256 174.600 -0.018 0.000 1.019 364 S CA 1.229 59.420 58.200 -0.016 0.000 0.982 364 S CB -0.618 62.570 63.200 -0.019 0.000 0.789 364 S HN 0.320 nan 8.310 nan 0.000 0.490 365 G N 1.092 109.882 108.800 -0.017 0.000 2.385 365 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.294 365 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.294 365 G C -0.495 174.390 174.900 -0.024 0.000 1.070 365 G CA 0.480 45.569 45.100 -0.018 0.000 1.172 365 G HN 0.653 nan 8.290 nan 0.000 0.516 366 L N -0.927 120.280 121.223 -0.026 0.000 2.630 366 L HA 0.457 4.796 4.340 -0.002 0.000 0.258 366 L C 0.246 177.098 176.870 -0.030 0.000 1.072 366 L CA -1.302 53.517 54.840 -0.036 0.000 0.885 366 L CB 1.517 43.547 42.059 -0.048 0.000 1.502 366 L HN 0.076 nan 8.230 nan 0.000 0.406 367 N N 1.525 120.204 118.700 -0.035 0.000 3.111 367 N HA 0.294 5.033 4.740 -0.002 0.000 0.302 367 N C -0.976 174.524 175.510 -0.017 0.000 1.317 367 N CA 0.187 53.223 53.050 -0.024 0.000 1.151 367 N CB -0.613 37.859 38.487 -0.025 0.000 1.456 367 N HN 0.310 nan 8.380 nan 0.000 0.547 368 I N 1.324 121.885 120.570 -0.013 0.000 2.339 368 I HA 0.273 4.442 4.170 -0.002 0.000 0.290 368 I C -0.409 175.711 176.117 0.004 0.000 0.994 368 I CA -0.938 60.361 61.300 -0.001 0.000 1.191 368 I CB 1.208 39.205 38.000 -0.005 0.000 1.343 368 I HN -0.105 nan 8.210 nan 0.000 0.458 369 I N 6.270 126.847 120.570 0.012 0.000 2.307 369 I HA 0.322 4.491 4.170 -0.002 0.000 0.289 369 I C 0.629 176.752 176.117 0.011 0.000 1.021 369 I CA -0.202 61.104 61.300 0.010 0.000 1.224 369 I CB 1.379 39.387 38.000 0.013 0.000 1.376 369 I HN 0.555 nan 8.210 nan 0.000 0.470 370 A N 5.631 128.454 122.820 0.006 0.000 2.396 370 A HA 0.746 5.065 4.320 -0.002 0.000 0.279 370 A C 0.467 178.052 177.584 0.001 0.000 1.165 370 A CA -0.286 51.753 52.037 0.003 0.000 0.824 370 A CB -0.141 18.857 19.000 -0.002 0.000 1.100 370 A HN 0.785 nan 8.150 nan 0.000 0.516 371 A N 3.156 125.977 122.820 0.001 0.000 2.293 371 A HA 0.585 4.904 4.320 -0.002 0.000 0.302 371 A C 0.286 177.866 177.584 -0.006 0.000 1.119 371 A CA -0.595 51.443 52.037 0.002 0.000 0.823 371 A CB 0.421 19.424 19.000 0.005 0.000 1.097 371 A HN 0.740 nan 8.150 nan 0.000 0.491 372 K N 1.375 121.773 120.400 -0.002 0.000 2.291 372 K HA 0.483 4.802 4.320 -0.002 0.000 0.242 372 K C 0.160 176.757 176.600 -0.004 0.000 1.098 372 K CA 0.614 56.897 56.287 -0.007 0.000 1.036 372 K CB 0.442 32.940 32.500 -0.003 0.000 1.655 372 K HN 1.401 nan 8.250 nan 0.000 0.432 373 G N 1.063 109.856 108.800 -0.012 0.000 2.675 373 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.686 373 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.686 373 G C 0.124 175.027 174.900 0.005 0.000 1.215 373 G CA -0.899 44.198 45.100 -0.005 0.000 0.777 373 G HN 0.349 nan 8.290 nan 0.000 0.638 374 L N 1.133 122.363 121.223 0.011 0.000 1.963 374 L HA -0.105 4.234 4.340 -0.002 0.000 0.220 374 L C 3.249 180.117 176.870 -0.005 0.000 1.076 374 L CA 3.733 58.577 54.840 0.007 0.000 0.772 374 L CB -1.062 41.008 42.059 0.019 0.000 0.892 374 L HN 0.982 nan 8.230 nan 0.000 0.435 375 T N -1.423 113.141 114.554 0.016 0.000 2.759 375 T HA -0.231 4.118 4.350 -0.002 0.000 0.269 375 T C 1.512 176.262 174.700 0.082 0.000 1.042 375 T CA 1.426 63.557 62.100 0.052 0.000 1.140 375 T CB -0.540 68.406 68.868 0.130 0.000 0.864 375 T HN 0.511 nan 8.240 nan 0.000 0.455 376 D N 1.600 122.035 120.400 0.057 0.000 2.078 376 D HA -0.065 4.574 4.640 -0.002 0.000 0.193 376 D C 2.352 178.678 176.300 0.042 0.000 0.990 376 D CA 1.477 55.508 54.000 0.052 0.000 0.827 376 D CB -0.552 40.267 40.800 0.031 0.000 0.975 376 D HN 0.305 nan 8.370 nan 0.000 0.451 377 A N 0.590 123.423 122.820 0.021 0.000 1.927 377 A HA -0.122 4.197 4.320 -0.002 0.000 0.220 377 A C 2.414 180.003 177.584 0.010 0.000 1.185 377 A CA 2.875 54.920 52.037 0.012 0.000 0.639 377 A CB -1.293 17.708 19.000 0.001 0.000 0.820 377 A HN 0.397 nan 8.150 nan 0.000 0.451 378 A N -0.973 121.841 122.820 -0.009 0.000 1.858 378 A HA -0.234 4.085 4.320 -0.002 0.000 0.216 378 A C 2.140 179.756 177.584 0.053 0.000 1.190 378 A CA 1.771 53.783 52.037 -0.042 0.000 0.617 378 A CB -0.665 18.192 19.000 -0.238 0.000 0.827 378 A HN 0.652 nan 8.150 nan 0.000 0.443 379 Q N -0.872 119.011 119.800 0.137 0.000 2.084 379 Q HA -0.200 4.138 4.340 -0.002 0.000 0.202 379 Q C 2.422 178.469 176.000 0.079 0.000 0.978 379 Q CA 1.451 57.346 55.803 0.153 0.000 0.844 379 Q CB -0.194 28.631 28.738 0.146 0.000 0.898 379 Q HN 0.636 nan 8.270 nan 0.000 0.426 380 Q N -0.079 119.754 119.800 0.056 0.000 2.014 380 Q HA -0.176 4.163 4.340 -0.002 0.000 0.207 380 Q C 2.427 178.449 176.000 0.035 0.000 0.993 380 Q CA 2.094 57.920 55.803 0.038 0.000 0.850 380 Q CB -0.678 28.078 28.738 0.029 0.000 0.916 380 Q HN 0.437 nan 8.270 nan 0.000 0.417 381 V N -1.060 118.874 119.914 0.033 0.000 2.295 381 V HA -0.195 3.924 4.120 -0.002 0.000 0.246 381 V C 2.542 178.658 176.094 0.036 0.000 1.049 381 V CA 1.742 64.061 62.300 0.031 0.000 1.024 381 V CB -1.441 30.397 31.823 0.026 0.000 0.648 381 V HN 0.039 nan 8.190 nan 0.000 0.447 382 V N 1.125 121.065 119.914 0.044 0.000 2.282 382 V HA -0.300 3.819 4.120 -0.002 0.000 0.249 382 V C 3.047 179.166 176.094 0.041 0.000 1.057 382 V CA 2.530 64.861 62.300 0.050 0.000 1.032 382 V CB -1.479 30.390 31.823 0.078 0.000 0.645 382 V HN 0.655 nan 8.190 nan 0.000 0.447 383 A N 0.212 123.057 122.820 0.041 0.000 1.851 383 A HA -0.169 4.150 4.320 -0.002 0.000 0.216 383 A C 2.403 180.002 177.584 0.025 0.000 1.195 383 A CA 2.203 54.259 52.037 0.031 0.000 0.622 383 A CB -1.153 17.865 19.000 0.029 0.000 0.831 383 A HN 0.720 nan 8.150 nan 0.000 0.444 384 A N -1.329 121.506 122.820 0.025 0.000 2.310 384 A HA 0.215 4.534 4.320 -0.002 0.000 0.216 384 A C 0.916 178.513 177.584 0.022 0.000 1.197 384 A CA 1.637 53.688 52.037 0.022 0.000 0.690 384 A CB -0.771 18.243 19.000 0.024 0.000 0.779 384 A HN 0.434 nan 8.150 nan 0.000 0.496 385 V N 0.000 119.928 119.914 0.023 0.000 2.409 385 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 385 V CA 0.000 62.313 62.300 0.022 0.000 1.235 385 V CB 0.000 31.838 31.823 0.026 0.000 1.184 385 V HN 0.000 nan 8.190 nan 0.000 0.556