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 2r9z_1_B DATA FIRST_RESID 2 DATA SEQUENCE TQHFDLIAIG GGSGGLAVAE KAAAFGKRVA LIESKALGGT cVNVGcVPKK DATA SEQUENCE VMWYASHLAE AVRDAPGFGV QASGXTLDWP RLVAGRDRYI GAINSFWDGY DATA SEQUENCE VERLGITRVD GHARFVDAHT IEVEGQRLSA DHIVIATGGR PIVPRLPGAE DATA SEQUENCE LGITSDGFFA LQQQPKRVAI IGAGYIGIEL AGLLRSFGSE VTVVALEDRL DATA SEQUENCE LFQFDPLLSA TLAENMHAQG IETHLEFAVA ALERDAQGTT LVAQDGTRLE DATA SEQUENCE GFDSVIWAVG RAPNTRDLGL EAAGIEVQSN GMVPTDAYQN TNVPGVYALG DATA SEQUENCE DITGRDQLTP VAIAAGRRLA ERLFDGQSER KLDYDNIPTV VFAHPPLSKV DATA SEQUENCE GLSEPEARER LGDVLTVYET SFTPMRYALN EHGPKTAMKL VCAGPEQRVV DATA SEQUENCE GVHVIGDGAD EMLQGFAVAV KMGATKADFD NTVAIHPGSA EELVTLKEPV DATA SEQUENCE RRPG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.862 174.700 0.270 0.000 1.109 2 T CA 0.000 62.269 62.100 0.282 0.000 1.349 2 T CB 0.000 68.947 68.868 0.132 0.000 0.612 3 Q N 0.072 120.023 119.800 0.251 0.000 1.752 3 Q HA 0.249 4.589 4.340 0.000 0.000 0.169 3 Q C 0.585 176.682 176.000 0.161 0.000 0.747 3 Q CA 0.492 56.414 55.803 0.199 0.000 0.814 3 Q CB -0.687 28.120 28.738 0.116 0.000 1.218 3 Q HN 0.797 nan 8.270 nan 0.000 0.384 4 H N -1.563 117.403 119.070 -0.172 0.000 2.542 4 H HA 0.457 5.013 4.556 0.000 0.000 0.283 4 H C -0.462 174.729 175.328 -0.229 0.000 1.059 4 H CA -1.485 54.447 56.048 -0.194 0.000 1.162 4 H CB -0.643 28.977 29.762 -0.236 0.000 1.539 4 H HN 0.299 nan 8.280 nan 0.000 0.543 5 F N 2.290 122.132 119.950 -0.180 0.000 2.484 5 F HA 0.113 4.640 4.527 0.000 0.000 0.360 5 F C 1.438 177.214 175.800 -0.039 0.000 1.101 5 F CA -0.122 57.767 58.000 -0.184 0.000 1.251 5 F CB 0.961 39.895 39.000 -0.110 0.000 1.132 5 F HN 0.049 nan 8.300 nan 0.000 0.570 6 D N 1.476 121.957 120.400 0.135 0.000 2.123 6 D HA -0.066 4.574 4.640 0.000 0.000 0.200 6 D C 0.270 176.775 176.300 0.342 0.000 0.976 6 D CA 1.411 55.527 54.000 0.193 0.000 0.831 6 D CB 0.230 41.006 40.800 -0.040 0.000 0.974 6 D HN 0.222 nan 8.370 nan 0.000 0.469 7 L N 0.400 121.748 121.223 0.208 0.000 2.436 7 L HA 0.412 4.752 4.340 0.000 0.000 0.268 7 L C -1.493 175.424 176.870 0.078 0.000 0.974 7 L CA -0.500 54.479 54.840 0.231 0.000 0.826 7 L CB 2.283 44.439 42.059 0.161 0.000 1.291 7 L HN -0.232 nan 8.230 nan 0.000 0.406 8 I N 4.837 125.457 120.570 0.084 0.000 2.355 8 I HA 0.628 4.798 4.170 0.000 0.000 0.288 8 I C -0.025 176.092 176.117 0.001 0.000 0.999 8 I CA -0.569 60.698 61.300 -0.055 0.000 1.163 8 I CB 1.819 39.764 38.000 -0.091 0.000 1.316 8 I HN 0.802 nan 8.210 nan 0.000 0.454 9 A N 8.073 130.864 122.820 -0.049 0.000 2.249 9 A HA 0.667 4.987 4.320 0.000 0.000 0.314 9 A C -0.307 177.232 177.584 -0.075 0.000 1.290 9 A CA -0.438 51.584 52.037 -0.026 0.000 0.893 9 A CB 0.146 19.131 19.000 -0.024 0.000 1.165 9 A HN 0.706 nan 8.150 nan 0.000 0.530 10 I N 2.828 123.360 120.570 -0.064 0.000 2.291 10 I HA 0.513 4.683 4.170 0.000 0.000 0.292 10 I C 0.838 176.904 176.117 -0.084 0.000 1.064 10 I CA 0.411 61.645 61.300 -0.110 0.000 1.269 10 I CB 0.616 38.528 38.000 -0.146 0.000 1.418 10 I HN 0.938 nan 8.210 nan 0.000 0.485 11 G N 3.692 112.433 108.800 -0.098 0.000 3.226 11 G HA2 0.023 3.983 3.960 0.000 0.000 0.685 11 G HA3 0.023 3.983 3.960 0.000 0.000 0.685 11 G C -0.041 174.803 174.900 -0.092 0.000 1.207 11 G CA -0.542 44.508 45.100 -0.084 0.000 0.877 11 G HN 0.926 nan 8.290 nan 0.000 0.585 12 G N 0.702 109.440 108.800 -0.102 0.000 4.125 12 G HA2 0.672 4.632 3.960 0.000 0.000 0.301 12 G HA3 0.672 4.632 3.960 0.000 0.000 0.301 12 G C 0.848 175.639 174.900 -0.181 0.000 1.273 12 G CA 0.919 45.938 45.100 -0.136 0.000 1.095 12 G HN 1.257 nan 8.290 nan 0.000 0.582 13 G N 0.024 108.731 108.800 -0.156 0.000 2.641 13 G HA2 0.377 4.337 3.960 0.000 0.000 0.239 13 G HA3 0.377 4.337 3.960 0.000 0.000 0.239 13 G C 1.226 176.001 174.900 -0.210 0.000 1.402 13 G CA 0.375 45.376 45.100 -0.166 0.000 1.046 13 G HN 0.156 nan 8.290 nan 0.000 0.565 14 S N -0.225 115.381 115.700 -0.156 0.000 2.353 14 S HA -0.135 4.335 4.470 0.000 0.000 0.222 14 S C 2.463 177.004 174.600 -0.098 0.000 1.035 14 S CA 1.769 59.888 58.200 -0.136 0.000 1.025 14 S CB -0.734 62.426 63.200 -0.067 0.000 0.902 14 S HN 0.772 nan 8.310 nan 0.000 0.440 15 G N 0.982 109.748 108.800 -0.057 0.000 2.404 15 G HA2 0.025 3.985 3.960 0.000 0.000 0.215 15 G HA3 0.025 3.985 3.960 0.000 0.000 0.215 15 G C 1.453 176.334 174.900 -0.032 0.000 1.174 15 G CA 0.855 45.941 45.100 -0.022 0.000 0.780 15 G HN 0.564 nan 8.290 nan 0.000 0.537 16 G N 0.800 109.566 108.800 -0.057 0.000 2.421 16 G HA2 -0.125 3.835 3.960 0.000 0.000 0.216 16 G HA3 -0.125 3.835 3.960 0.000 0.000 0.216 16 G C 1.699 176.547 174.900 -0.087 0.000 1.171 16 G CA 0.820 45.883 45.100 -0.061 0.000 0.775 16 G HN 0.279 nan 8.290 nan 0.000 0.543 17 L N 1.448 122.572 121.223 -0.164 0.000 2.012 17 L HA 0.025 4.365 4.340 0.000 0.000 0.210 17 L C 3.290 180.119 176.870 -0.068 0.000 1.073 17 L CA 1.695 56.408 54.840 -0.212 0.000 0.748 17 L CB -1.251 40.456 42.059 -0.586 0.000 0.891 17 L HN 0.309 nan 8.230 nan 0.000 0.431 18 A N -1.314 121.479 122.820 -0.046 0.000 1.877 18 A HA -0.195 4.125 4.320 0.000 0.000 0.216 18 A C 2.527 180.140 177.584 0.047 0.000 1.186 18 A CA 2.040 54.101 52.037 0.040 0.000 0.620 18 A CB -1.145 17.875 19.000 0.033 0.000 0.822 18 A HN 0.237 nan 8.150 nan 0.000 0.443 19 V N -0.299 119.634 119.914 0.032 0.000 2.343 19 V HA -0.152 3.968 4.120 0.000 0.000 0.247 19 V C 2.847 178.973 176.094 0.053 0.000 1.051 19 V CA 2.287 64.621 62.300 0.057 0.000 1.036 19 V CB -0.752 31.103 31.823 0.055 0.000 0.654 19 V HN 0.615 nan 8.190 nan 0.000 0.451 20 A N -0.528 122.299 122.820 0.011 0.000 1.877 20 A HA -0.273 4.047 4.320 0.000 0.000 0.216 20 A C 2.246 179.804 177.584 -0.042 0.000 1.186 20 A CA 2.017 54.039 52.037 -0.024 0.000 0.620 20 A CB -0.727 18.241 19.000 -0.054 0.000 0.822 20 A HN 0.728 nan 8.150 nan 0.000 0.443 21 E N -0.446 119.746 120.200 -0.014 0.000 2.058 21 E HA -0.259 4.091 4.350 0.000 0.000 0.194 21 E C 1.987 178.548 176.600 -0.065 0.000 0.997 21 E CA 1.434 57.818 56.400 -0.027 0.000 0.801 21 E CB -0.122 29.657 29.700 0.132 0.000 0.746 21 E HN 0.338 nan 8.360 nan 0.000 0.450 22 K N 0.180 120.558 120.400 -0.036 0.000 2.057 22 K HA -0.068 4.252 4.320 0.000 0.000 0.206 22 K C 2.064 178.574 176.600 -0.148 0.000 1.050 22 K CA 1.029 57.234 56.287 -0.137 0.000 0.935 22 K CB -0.369 32.122 32.500 -0.015 0.000 0.715 22 K HN 0.232 nan 8.250 nan 0.000 0.439 23 A N 1.215 124.055 122.820 0.032 0.000 1.883 23 A HA -0.140 4.180 4.320 0.000 0.000 0.217 23 A C 2.371 179.881 177.584 -0.125 0.000 1.186 23 A CA 2.268 54.309 52.037 0.007 0.000 0.624 23 A CB -0.698 18.225 19.000 -0.128 0.000 0.822 23 A HN 0.332 nan 8.150 nan 0.000 0.444 24 A N -0.284 122.453 122.820 -0.137 0.000 1.940 24 A HA 0.140 4.460 4.320 0.000 0.000 0.219 24 A C 2.440 179.942 177.584 -0.137 0.000 1.176 24 A CA 2.079 54.033 52.037 -0.138 0.000 0.631 24 A CB -0.903 18.010 19.000 -0.146 0.000 0.814 24 A HN 1.110 nan 8.150 nan 0.000 0.446 25 A N -1.281 121.420 122.820 -0.199 0.000 2.015 25 A HA 0.080 4.400 4.320 0.000 0.000 0.219 25 A C 1.600 179.035 177.584 -0.248 0.000 1.163 25 A CA 0.888 52.775 52.037 -0.250 0.000 0.646 25 A CB -0.676 18.124 19.000 -0.333 0.000 0.806 25 A HN 0.523 nan 8.150 nan 0.000 0.448 26 F N -0.116 119.825 119.950 -0.014 0.000 2.725 26 F HA 0.313 4.840 4.527 0.000 0.000 0.303 26 F C 1.727 177.505 175.800 -0.037 0.000 1.167 26 F CA 0.474 58.472 58.000 -0.002 0.000 1.403 26 F CB -0.047 38.981 39.000 0.047 0.000 1.077 26 F HN 0.355 nan 8.300 nan 0.000 0.537 27 G N 0.558 109.392 108.800 0.057 0.000 2.160 27 G HA2 -0.261 3.699 3.960 0.000 0.000 0.251 27 G HA3 -0.261 3.699 3.960 0.000 0.000 0.251 27 G C 0.250 175.128 174.900 -0.036 0.000 1.008 27 G CA -0.325 44.781 45.100 0.009 0.000 0.724 27 G HN 0.149 nan 8.290 nan 0.000 0.514 28 K N -0.306 120.031 120.400 -0.104 0.000 2.098 28 K HA 0.424 4.744 4.320 0.000 0.000 0.257 28 K C 0.601 177.105 176.600 -0.161 0.000 0.999 28 K CA -0.879 55.279 56.287 -0.214 0.000 0.924 28 K CB 1.067 33.228 32.500 -0.565 0.000 1.028 28 K HN 0.324 nan 8.250 nan 0.000 0.466 29 R N 1.336 121.756 120.500 -0.133 0.000 2.202 29 R HA 0.273 4.613 4.340 0.000 0.000 0.334 29 R C -1.025 175.314 176.300 0.065 0.000 1.036 29 R CA -0.304 55.763 56.100 -0.054 0.000 0.878 29 R CB 0.419 30.628 30.300 -0.152 0.000 1.067 29 R HN 0.227 nan 8.270 nan 0.000 0.457 30 V N 3.585 123.548 119.914 0.080 0.000 2.588 30 V HA 0.583 4.703 4.120 0.000 0.000 0.304 30 V C -0.404 175.611 176.094 -0.132 0.000 1.042 30 V CA -0.899 61.391 62.300 -0.018 0.000 0.877 30 V CB 1.731 33.498 31.823 -0.093 0.000 0.996 30 V HN 0.907 nan 8.190 nan 0.000 0.425 31 A N 4.755 127.313 122.820 -0.438 0.000 2.317 31 A HA 0.905 5.225 4.320 0.000 0.000 0.327 31 A C -1.100 176.286 177.584 -0.330 0.000 1.178 31 A CA -0.481 51.171 52.037 -0.641 0.000 0.817 31 A CB 1.197 19.439 19.000 -1.264 0.000 1.189 31 A HN 0.881 nan 8.150 nan 0.000 0.489 32 L N 4.073 125.153 121.223 -0.238 0.000 2.356 32 L HA 0.619 4.959 4.340 0.000 0.000 0.277 32 L C -1.211 175.569 176.870 -0.151 0.000 0.996 32 L CA -0.391 54.351 54.840 -0.164 0.000 0.822 32 L CB 1.366 43.352 42.059 -0.121 0.000 1.256 32 L HN 0.552 nan 8.230 nan 0.000 0.413 33 I N 3.761 124.244 120.570 -0.144 0.000 2.354 33 I HA 0.569 4.739 4.170 0.000 0.000 0.292 33 I C -0.371 175.681 176.117 -0.108 0.000 0.989 33 I CA -0.566 60.656 61.300 -0.131 0.000 1.188 33 I CB 1.178 39.084 38.000 -0.156 0.000 1.342 33 I HN 0.609 nan 8.210 nan 0.000 0.457 34 E N 3.358 123.509 120.200 -0.083 0.000 2.274 34 E HA 0.347 4.698 4.350 0.000 0.000 0.269 34 E C 0.249 176.827 176.600 -0.037 0.000 0.891 34 E CA -0.471 55.891 56.400 -0.063 0.000 0.784 34 E CB 1.759 31.425 29.700 -0.057 0.000 1.225 34 E HN 0.546 nan 8.360 nan 0.000 0.412 35 S N 3.168 118.855 115.700 -0.021 0.000 2.446 35 S HA 0.159 4.629 4.470 0.000 0.000 0.225 35 S C 0.820 175.433 174.600 0.023 0.000 1.016 35 S CA 0.476 58.688 58.200 0.019 0.000 0.943 35 S CB 0.339 63.580 63.200 0.069 0.000 0.786 35 S HN 0.328 nan 8.310 nan 0.000 0.508 36 K N 1.238 121.645 120.400 0.012 0.000 4.675 36 K HA 0.784 5.104 4.320 0.000 0.000 0.244 36 K C -0.339 176.265 176.600 0.007 0.000 1.075 36 K CA 0.159 56.456 56.287 0.016 0.000 1.964 36 K CB 0.062 32.575 32.500 0.023 0.000 2.954 36 K HN 0.213 nan 8.250 nan 0.000 0.670 37 A N 0.993 123.815 122.820 0.003 0.000 2.350 37 A HA 0.565 4.885 4.320 0.000 0.000 0.324 37 A C -0.740 176.833 177.584 -0.019 0.000 1.118 37 A CA -0.695 51.344 52.037 0.004 0.000 0.783 37 A CB 0.314 19.324 19.000 0.017 0.000 1.236 37 A HN 0.397 nan 8.150 nan 0.000 0.457 38 L N 1.469 122.683 121.223 -0.013 0.000 2.485 38 L HA 0.341 4.681 4.340 0.000 0.000 0.275 38 L C 1.535 178.349 176.870 -0.094 0.000 1.207 38 L CA 1.539 56.344 54.840 -0.058 0.000 0.855 38 L CB 0.341 42.403 42.059 0.006 0.000 1.114 38 L HN 1.293 nan 8.230 nan 0.000 0.485 39 G N 1.122 109.774 108.800 -0.247 0.000 2.238 39 G HA2 -0.089 3.871 3.960 0.000 0.000 0.217 39 G HA3 -0.089 3.871 3.960 0.000 0.000 0.217 39 G C 0.676 175.478 174.900 -0.163 0.000 0.996 39 G CA -0.096 44.846 45.100 -0.262 0.000 0.632 39 G HN 1.410 nan 8.290 nan 0.000 0.503 40 G N -0.636 108.095 108.800 -0.116 0.000 2.574 40 G HA2 -0.138 3.822 3.960 0.000 0.000 0.282 40 G HA3 -0.138 3.822 3.960 0.000 0.000 0.282 40 G C 1.070 175.943 174.900 -0.045 0.000 1.257 40 G CA 1.506 46.562 45.100 -0.074 0.000 0.956 40 G HN 1.322 nan 8.290 nan 0.000 0.560 41 T N -0.419 114.118 114.554 -0.030 0.000 2.788 41 T HA -0.160 4.190 4.350 0.000 0.000 0.268 41 T C 2.421 177.103 174.700 -0.031 0.000 1.044 41 T CA 2.326 64.419 62.100 -0.012 0.000 1.139 41 T CB -0.601 68.271 68.868 0.007 0.000 0.867 41 T HN 0.893 nan 8.240 nan 0.000 0.454 42 c N 1.019 119.597 118.600 -0.038 0.000 2.436 42 c HA -0.045 4.525 4.570 0.000 0.000 0.277 42 c C 2.751 176.814 174.090 -0.044 0.000 1.241 42 c CA 0.613 56.921 56.329 -0.036 0.000 1.721 42 c CB -1.184 41.312 42.510 -0.025 0.000 2.043 42 c HN 0.366 nan 8.230 nan 0.000 0.472 43 V N 2.063 121.958 119.914 -0.032 0.000 2.307 43 V HA -0.166 3.954 4.120 0.000 0.000 0.245 43 V C 2.311 178.386 176.094 -0.033 0.000 1.045 43 V CA 2.429 64.725 62.300 -0.006 0.000 1.024 43 V CB -0.688 31.149 31.823 0.023 0.000 0.651 43 V HN 0.599 nan 8.190 nan 0.000 0.449 44 N N 0.224 118.898 118.700 -0.043 0.000 2.305 44 N HA -0.011 4.729 4.740 0.000 0.000 0.179 44 N C 1.178 176.628 175.510 -0.099 0.000 1.019 44 N CA 1.769 54.795 53.050 -0.040 0.000 0.869 44 N CB 0.658 39.142 38.487 -0.005 0.000 1.000 44 N HN 0.547 nan 8.380 nan 0.000 0.431 45 V N -3.384 116.458 119.914 -0.120 0.000 3.070 45 V HA 0.657 4.777 4.120 0.000 0.000 0.355 45 V C 0.459 176.406 176.094 -0.246 0.000 1.400 45 V CA -0.216 61.983 62.300 -0.168 0.000 1.170 45 V CB 0.541 32.425 31.823 0.101 0.000 1.169 45 V HN 0.153 nan 8.190 nan 0.000 0.554 46 G N -0.164 108.464 108.800 -0.286 0.000 3.418 46 G HA2 0.218 4.178 3.960 0.000 0.000 0.179 46 G HA3 0.218 4.178 3.960 0.000 0.000 0.179 46 G C 0.934 175.754 174.900 -0.132 0.000 1.212 46 G CA 0.645 45.677 45.100 -0.114 0.000 0.935 46 G HN 0.248 nan 8.290 nan 0.000 0.716 47 c N 0.190 118.758 118.600 -0.053 0.000 2.363 47 c HA -0.083 4.487 4.570 0.000 0.000 0.274 47 c C 2.884 176.921 174.090 -0.089 0.000 1.183 47 c CA 1.110 57.411 56.329 -0.047 0.000 1.771 47 c CB -1.497 41.005 42.510 -0.012 0.000 2.059 47 c HN 0.258 nan 8.230 nan 0.000 0.455 48 V N 2.660 122.533 119.914 -0.068 0.000 2.244 48 V HA -0.111 4.009 4.120 0.000 0.000 0.244 48 V C 0.213 176.286 176.094 -0.035 0.000 1.042 48 V CA 2.540 64.836 62.300 -0.006 0.000 1.006 48 V CB -1.986 29.878 31.823 0.069 0.000 0.641 48 V HN 0.364 nan 8.190 nan 0.000 0.446 49 P HA -0.196 nan 4.420 nan 0.000 0.217 49 P C 1.592 178.891 177.300 -0.000 0.000 1.150 49 P CA 1.584 64.577 63.100 -0.178 0.000 0.832 49 P CB -0.036 31.312 31.700 -0.586 0.000 0.787 50 K N 0.568 120.947 120.400 -0.034 0.000 2.032 50 K HA -0.212 4.108 4.320 0.000 0.000 0.209 50 K C 2.255 178.918 176.600 0.105 0.000 1.048 50 K CA 1.872 58.308 56.287 0.248 0.000 0.927 50 K CB -0.206 32.413 32.500 0.198 0.000 0.712 50 K HN -0.165 nan 8.250 nan 0.000 0.441 51 K N 0.475 120.818 120.400 -0.095 0.000 2.103 51 K HA -0.046 4.274 4.320 0.000 0.000 0.204 51 K C 1.803 178.432 176.600 0.049 0.000 1.052 51 K CA 1.035 57.179 56.287 -0.238 0.000 0.945 51 K CB -0.107 32.143 32.500 -0.418 0.000 0.722 51 K HN 0.029 nan 8.250 nan 0.000 0.443 52 V N 1.004 120.973 119.914 0.091 0.000 2.295 52 V HA -0.284 3.836 4.120 0.000 0.000 0.246 52 V C 2.288 178.499 176.094 0.194 0.000 1.049 52 V CA 2.169 64.544 62.300 0.125 0.000 1.024 52 V CB -0.427 31.401 31.823 0.007 0.000 0.648 52 V HN 0.370 nan 8.190 nan 0.000 0.447 53 M N -1.809 117.924 119.600 0.223 0.000 2.213 53 M HA -0.209 4.271 4.480 0.000 0.000 0.263 53 M C 2.043 178.546 176.300 0.338 0.000 1.062 53 M CA 2.107 57.593 55.300 0.310 0.000 1.105 53 M CB -0.475 32.362 32.600 0.395 0.000 1.385 53 M HN 0.552 nan 8.290 nan 0.000 0.417 54 W N 0.318 121.644 121.300 0.043 0.000 2.358 54 W HA -0.245 4.416 4.660 0.000 0.000 0.303 54 W C 1.832 178.311 176.519 -0.066 0.000 1.208 54 W CA 1.606 58.905 57.345 -0.077 0.000 1.274 54 W CB -0.432 28.878 29.460 -0.251 0.000 1.138 54 W HN 0.117 nan 8.180 nan 0.000 0.515 55 Y N 0.366 120.795 120.300 0.214 0.000 2.165 55 Y HA -0.236 4.314 4.550 0.000 0.000 0.286 55 Y C 2.592 178.510 175.900 0.030 0.000 1.155 55 Y CA 2.117 60.252 58.100 0.059 0.000 1.164 55 Y CB -1.475 37.037 38.460 0.088 0.000 0.978 55 Y HN 0.054 nan 8.280 nan 0.000 0.513 56 A N -0.388 122.582 122.820 0.250 0.000 1.902 56 A HA -0.219 4.101 4.320 0.000 0.000 0.217 56 A C 2.479 180.255 177.584 0.320 0.000 1.181 56 A CA 2.235 54.428 52.037 0.259 0.000 0.623 56 A CB -1.161 17.996 19.000 0.261 0.000 0.818 56 A HN 0.494 nan 8.150 nan 0.000 0.443 57 S N -1.052 114.775 115.700 0.212 0.000 2.402 57 S HA -0.226 4.244 4.470 0.000 0.000 0.229 57 S C 1.869 176.369 174.600 -0.167 0.000 1.021 57 S CA 1.504 59.648 58.200 -0.094 0.000 0.974 57 S CB -0.751 62.135 63.200 -0.524 0.000 0.800 57 S HN 0.745 nan 8.310 nan 0.000 0.484 58 H N 1.221 120.046 119.070 -0.409 0.000 2.353 58 H HA 0.091 4.647 4.556 0.000 0.000 0.300 58 H C 1.728 176.962 175.328 -0.157 0.000 1.090 58 H CA 1.719 57.511 56.048 -0.428 0.000 1.327 58 H CB -0.383 28.961 29.762 -0.696 0.000 1.383 58 H HN 0.273 nan 8.280 nan 0.000 0.508 59 L N 0.277 121.464 121.223 -0.060 0.000 2.109 59 L HA 0.064 4.404 4.340 0.000 0.000 0.207 59 L C 2.691 179.531 176.870 -0.049 0.000 1.086 59 L CA 1.616 56.417 54.840 -0.065 0.000 0.760 59 L CB -1.558 40.516 42.059 0.025 0.000 0.910 59 L HN 0.465 nan 8.230 nan 0.000 0.437 60 A N -0.194 122.636 122.820 0.016 0.000 1.908 60 A HA -0.227 4.093 4.320 0.000 0.000 0.218 60 A C 2.391 179.971 177.584 -0.007 0.000 1.181 60 A CA 2.130 54.194 52.037 0.045 0.000 0.627 60 A CB -0.811 18.281 19.000 0.152 0.000 0.818 60 A HN 0.452 nan 8.150 nan 0.000 0.445 61 E N -0.382 119.781 120.200 -0.062 0.000 2.051 61 E HA 0.034 4.384 4.350 0.000 0.000 0.192 61 E C 2.326 178.886 176.600 -0.068 0.000 0.991 61 E CA 1.959 58.322 56.400 -0.061 0.000 0.799 61 E CB -1.217 28.431 29.700 -0.086 0.000 0.748 61 E HN 1.055 nan 8.360 nan 0.000 0.449 62 A N 0.862 123.588 122.820 -0.156 0.000 1.940 62 A HA -0.024 4.297 4.320 0.000 0.000 0.219 62 A C 2.815 180.355 177.584 -0.073 0.000 1.176 62 A CA 2.921 54.864 52.037 -0.157 0.000 0.631 62 A CB -0.936 17.922 19.000 -0.238 0.000 0.814 62 A HN 1.117 nan 8.150 nan 0.000 0.446 63 V N -2.524 117.363 119.914 -0.045 0.000 2.453 63 V HA -0.142 3.978 4.120 0.000 0.000 0.247 63 V C 2.175 178.276 176.094 0.012 0.000 1.048 63 V CA 1.834 64.126 62.300 -0.012 0.000 1.049 63 V CB -0.958 30.864 31.823 -0.002 0.000 0.672 63 V HN 0.484 nan 8.190 nan 0.000 0.457 64 R N 0.374 120.885 120.500 0.018 0.000 2.127 64 R HA -0.128 4.212 4.340 0.000 0.000 0.238 64 R C 1.827 178.163 176.300 0.060 0.000 1.134 64 R CA 1.887 58.009 56.100 0.037 0.000 0.975 64 R CB -0.285 30.037 30.300 0.036 0.000 0.865 64 R HN 0.573 nan 8.270 nan 0.000 0.447 65 D N -0.695 119.747 120.400 0.069 0.000 2.366 65 D HA 0.100 4.740 4.640 0.000 0.000 0.205 65 D C 1.504 177.906 176.300 0.171 0.000 1.022 65 D CA 0.512 54.594 54.000 0.137 0.000 0.868 65 D CB 0.204 41.097 40.800 0.155 0.000 0.953 65 D HN 0.144 nan 8.370 nan 0.000 0.514 66 A N 1.947 124.820 122.820 0.087 0.000 1.883 66 A HA -0.124 4.196 4.320 0.000 0.000 0.217 66 A C -0.256 177.410 177.584 0.136 0.000 1.186 66 A CA 1.340 53.427 52.037 0.084 0.000 0.624 66 A CB -1.501 17.513 19.000 0.022 0.000 0.822 66 A HN 0.149 nan 8.150 nan 0.000 0.444 67 P HA -0.139 nan 4.420 nan 0.000 0.217 67 P C 1.637 178.985 177.300 0.080 0.000 1.148 67 P CA 1.763 64.908 63.100 0.076 0.000 0.828 67 P CB -0.351 31.380 31.700 0.051 0.000 0.783 68 G N -1.665 107.200 108.800 0.108 0.000 2.432 68 G HA2 -0.217 3.743 3.960 0.000 0.000 0.219 68 G HA3 -0.217 3.743 3.960 0.000 0.000 0.219 68 G C 0.898 175.759 174.900 -0.065 0.000 1.135 68 G CA 0.246 45.358 45.100 0.020 0.000 0.767 68 G HN 0.247 nan 8.290 nan 0.000 0.550 69 F N 0.669 120.617 119.950 -0.003 0.000 2.732 69 F HA 0.337 4.864 4.527 0.000 0.000 0.303 69 F C 1.967 177.762 175.800 -0.007 0.000 1.110 69 F CA 0.408 58.404 58.000 -0.008 0.000 1.355 69 F CB 0.608 39.599 39.000 -0.015 0.000 1.081 69 F HN 0.254 nan 8.300 nan 0.000 0.565 70 G N 0.201 109.071 108.800 0.118 0.000 2.179 70 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 70 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 70 G C 0.028 174.970 174.900 0.069 0.000 0.977 70 G CA 0.058 45.200 45.100 0.070 0.000 0.641 70 G HN 0.115 nan 8.290 nan 0.000 0.533 71 V N 1.520 121.487 119.914 0.089 0.000 2.408 71 V HA 0.670 4.790 4.120 0.000 0.000 0.267 71 V C 1.006 177.124 176.094 0.040 0.000 1.047 71 V CA 0.513 62.845 62.300 0.054 0.000 0.937 71 V CB 0.728 32.575 31.823 0.039 0.000 0.999 71 V HN 0.934 nan 8.190 nan 0.000 0.472 72 Q N 3.324 123.140 119.800 0.027 0.000 2.289 72 Q HA 0.615 4.955 4.340 0.000 0.000 0.273 72 Q C 0.056 176.066 176.000 0.016 0.000 1.029 72 Q CA 0.189 56.004 55.803 0.021 0.000 0.896 72 Q CB 0.891 29.638 28.738 0.015 0.000 1.182 72 Q HN 1.616 nan 8.270 nan 0.000 0.385 73 A N 1.577 124.408 122.820 0.017 0.000 2.500 73 A HA 0.600 4.920 4.320 0.000 0.000 0.291 73 A C 0.976 178.570 177.584 0.016 0.000 1.048 73 A CA 0.135 52.180 52.037 0.013 0.000 0.791 73 A CB 0.873 19.879 19.000 0.011 0.000 1.309 73 A HN 1.645 nan 8.150 nan 0.000 0.397 74 S N 2.126 117.833 115.700 0.013 0.000 2.378 74 S HA 0.380 4.851 4.470 0.000 0.000 0.221 74 S C 1.299 175.909 174.600 0.018 0.000 1.037 74 S CA 1.599 59.807 58.200 0.014 0.000 1.069 74 S CB -0.610 62.597 63.200 0.011 0.000 1.006 74 S HN 2.801 nan 8.310 nan 0.000 0.423 78 L N 3.860 125.100 121.223 0.029 0.000 2.290 78 L HA 0.484 4.825 4.340 0.000 0.000 0.284 78 L C -0.253 176.606 176.870 -0.018 0.000 1.078 78 L CA -0.115 54.698 54.840 -0.045 0.000 0.815 78 L CB 1.090 43.046 42.059 -0.171 0.000 1.162 78 L HN 0.842 nan 8.230 nan 0.000 0.435 79 D N 5.209 125.587 120.400 -0.037 0.000 2.494 79 D HA -0.047 4.593 4.640 0.000 0.000 0.217 79 D C 0.807 177.106 176.300 -0.000 0.000 1.153 79 D CA -0.223 53.776 54.000 -0.001 0.000 0.954 79 D CB 0.278 41.070 40.800 -0.012 0.000 1.034 79 D HN 0.593 nan 8.370 nan 0.000 0.518 80 W N 4.570 125.774 121.300 -0.160 0.000 2.335 80 W HA -0.125 4.535 4.660 0.000 0.000 0.311 80 W C -1.300 175.148 176.519 -0.118 0.000 1.213 80 W CA 0.909 58.145 57.345 -0.182 0.000 1.274 80 W CB -1.256 28.110 29.460 -0.157 0.000 1.148 80 W HN 0.398 nan 8.180 nan 0.000 0.498 81 P HA -0.215 nan 4.420 nan 0.000 0.216 81 P C 1.721 179.021 177.300 -0.001 0.000 1.153 81 P CA 2.720 65.887 63.100 0.112 0.000 0.858 81 P CB -0.412 31.344 31.700 0.094 0.000 0.789 82 R N -0.458 120.027 120.500 -0.024 0.000 2.075 82 R HA -0.113 4.227 4.340 0.000 0.000 0.232 82 R C 2.127 178.368 176.300 -0.098 0.000 1.126 82 R CA 1.062 57.133 56.100 -0.049 0.000 0.963 82 R CB -1.096 29.180 30.300 -0.040 0.000 0.858 82 R HN 0.048 nan 8.270 nan 0.000 0.435 83 L N 1.002 122.119 121.223 -0.177 0.000 2.012 83 L HA -0.145 4.195 4.340 0.000 0.000 0.210 83 L C 2.304 179.031 176.870 -0.237 0.000 1.073 83 L CA 2.035 56.727 54.840 -0.246 0.000 0.748 83 L CB -0.590 41.216 42.059 -0.422 0.000 0.891 83 L HN 0.227 nan 8.230 nan 0.000 0.431 84 V N -1.908 117.826 119.914 -0.300 0.000 2.343 84 V HA -0.171 3.949 4.120 0.000 0.000 0.247 84 V C 2.559 178.611 176.094 -0.071 0.000 1.051 84 V CA 1.602 63.782 62.300 -0.201 0.000 1.036 84 V CB -2.012 29.710 31.823 -0.168 0.000 0.654 84 V HN 0.483 nan 8.190 nan 0.000 0.451 85 A N 1.419 124.211 122.820 -0.048 0.000 1.883 85 A HA -0.002 4.318 4.320 0.000 0.000 0.217 85 A C 2.430 180.013 177.584 -0.002 0.000 1.186 85 A CA 2.352 54.382 52.037 -0.011 0.000 0.624 85 A CB -1.613 17.383 19.000 -0.005 0.000 0.822 85 A HN 0.753 nan 8.150 nan 0.000 0.444 86 G N -0.968 107.822 108.800 -0.018 0.000 2.402 86 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 86 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 86 G C 1.713 176.633 174.900 0.034 0.000 1.162 86 G CA 0.946 46.047 45.100 0.003 0.000 0.777 86 G HN 0.556 nan 8.290 nan 0.000 0.539 87 R N 0.449 120.952 120.500 0.005 0.000 2.096 87 R HA -0.132 4.208 4.340 0.000 0.000 0.240 87 R C 1.915 178.272 176.300 0.096 0.000 1.139 87 R CA 2.030 58.156 56.100 0.043 0.000 0.952 87 R CB -0.325 29.975 30.300 -0.001 0.000 0.854 87 R HN 0.205 nan 8.270 nan 0.000 0.436 88 D N -0.383 120.052 120.400 0.058 0.000 2.149 88 D HA -0.140 4.500 4.640 0.000 0.000 0.201 88 D C 1.923 178.263 176.300 0.067 0.000 0.972 88 D CA 0.826 54.861 54.000 0.059 0.000 0.835 88 D CB -0.262 40.564 40.800 0.044 0.000 0.966 88 D HN 0.291 nan 8.370 nan 0.000 0.476 89 R N -0.442 120.100 120.500 0.071 0.000 2.081 89 R HA -0.201 4.139 4.340 0.000 0.000 0.235 89 R C 2.270 178.624 176.300 0.090 0.000 1.131 89 R CA 1.043 57.183 56.100 0.067 0.000 0.960 89 R CB -0.392 29.945 30.300 0.062 0.000 0.856 89 R HN 0.196 nan 8.270 nan 0.000 0.436 90 Y N 0.937 121.237 120.300 0.000 0.000 2.163 90 Y HA -0.161 4.389 4.550 0.000 0.000 0.288 90 Y C 1.985 177.892 175.900 0.012 0.000 1.136 90 Y CA 1.871 59.971 58.100 0.001 0.000 1.147 90 Y CB -0.218 38.240 38.460 -0.003 0.000 0.987 90 Y HN 0.012 nan 8.280 nan 0.000 0.509 91 I N -0.052 120.573 120.570 0.092 0.000 2.208 91 I HA -0.305 3.865 4.170 0.000 0.000 0.245 91 I C 2.670 178.783 176.117 -0.007 0.000 1.097 91 I CA 1.574 62.886 61.300 0.021 0.000 1.363 91 I CB -0.986 37.047 38.000 0.054 0.000 1.051 91 I HN 0.396 nan 8.210 nan 0.000 0.413 92 G N 0.355 109.162 108.800 0.011 0.000 2.469 92 G HA2 -0.297 3.663 3.960 0.000 0.000 0.219 92 G HA3 -0.297 3.663 3.960 0.000 0.000 0.219 92 G C 1.827 176.729 174.900 0.004 0.000 1.150 92 G CA 0.896 46.007 45.100 0.017 0.000 0.763 92 G HN 0.513 nan 8.290 nan 0.000 0.561 93 A N 0.502 123.295 122.820 -0.044 0.000 1.930 93 A HA 0.103 4.423 4.320 0.000 0.000 0.217 93 A C 2.402 179.963 177.584 -0.038 0.000 1.175 93 A CA 1.200 53.202 52.037 -0.058 0.000 0.627 93 A CB -0.281 18.649 19.000 -0.116 0.000 0.815 93 A HN 0.404 nan 8.150 nan 0.000 0.443 94 I N -0.344 120.178 120.570 -0.080 0.000 2.202 94 I HA -0.249 3.921 4.170 0.000 0.000 0.242 94 I C 2.419 178.690 176.117 0.256 0.000 1.091 94 I CA 1.658 62.981 61.300 0.040 0.000 1.368 94 I CB -0.497 37.496 38.000 -0.011 0.000 1.058 94 I HN 0.439 nan 8.210 nan 0.000 0.410 95 N N 0.848 119.655 118.700 0.179 0.000 2.061 95 N HA -0.196 4.544 4.740 0.000 0.000 0.193 95 N C 1.869 177.487 175.510 0.179 0.000 1.030 95 N CA 2.055 55.225 53.050 0.200 0.000 0.856 95 N CB -0.019 38.531 38.487 0.105 0.000 1.023 95 N HN 0.146 nan 8.380 nan 0.000 0.424 96 S N -0.516 115.249 115.700 0.109 0.000 2.382 96 S HA -0.112 4.358 4.470 0.000 0.000 0.228 96 S C 1.607 176.240 174.600 0.055 0.000 1.027 96 S CA 0.993 59.235 58.200 0.069 0.000 0.991 96 S CB -0.628 62.596 63.200 0.040 0.000 0.823 96 S HN 0.521 nan 8.310 nan 0.000 0.469 97 F N 0.961 120.876 119.950 -0.059 0.000 2.091 97 F HA -0.195 4.332 4.527 0.000 0.000 0.299 97 F C 1.864 177.593 175.800 -0.118 0.000 1.103 97 F CA 1.560 59.457 58.000 -0.171 0.000 1.228 97 F CB -0.460 38.330 39.000 -0.349 0.000 0.984 97 F HN 0.214 nan 8.300 nan 0.000 0.477 98 W N 1.048 122.257 121.300 -0.152 0.000 2.388 98 W HA -0.137 4.523 4.660 0.000 0.000 0.294 98 W C 2.354 178.776 176.519 -0.162 0.000 1.212 98 W CA 0.974 58.212 57.345 -0.179 0.000 1.271 98 W CB -0.455 29.035 29.460 0.050 0.000 1.126 98 W HN -0.008 nan 8.180 nan 0.000 0.535 99 D N -0.538 119.935 120.400 0.123 0.000 2.104 99 D HA -0.171 4.469 4.640 0.000 0.000 0.194 99 D C 2.346 178.627 176.300 -0.032 0.000 0.994 99 D CA 1.951 55.976 54.000 0.041 0.000 0.830 99 D CB -1.172 39.650 40.800 0.036 0.000 0.959 99 D HN 0.241 nan 8.370 nan 0.000 0.452 100 G N -0.669 108.075 108.800 -0.092 0.000 2.402 100 G HA2 -0.279 3.682 3.960 0.000 0.000 0.216 100 G HA3 -0.279 3.682 3.960 0.000 0.000 0.216 100 G C 1.632 176.453 174.900 -0.131 0.000 1.162 100 G CA 0.502 45.537 45.100 -0.108 0.000 0.777 100 G HN 0.355 nan 8.290 nan 0.000 0.539 101 Y N 0.619 120.630 120.300 -0.482 0.000 2.200 101 Y HA -0.118 4.432 4.550 0.000 0.000 0.290 101 Y C 2.870 178.641 175.900 -0.215 0.000 1.137 101 Y CA 0.935 58.735 58.100 -0.499 0.000 1.163 101 Y CB 0.060 37.871 38.460 -1.083 0.000 0.988 101 Y HN 0.049 nan 8.280 nan 0.000 0.518 102 V N 0.768 120.594 119.914 -0.145 0.000 2.392 102 V HA -0.301 3.819 4.120 0.000 0.000 0.249 102 V C 2.051 178.063 176.094 -0.137 0.000 1.059 102 V CA 2.255 64.470 62.300 -0.141 0.000 1.051 102 V CB -0.451 31.356 31.823 -0.026 0.000 0.658 102 V HN 0.478 nan 8.190 nan 0.000 0.455 103 E N -0.282 119.860 120.200 -0.097 0.000 2.072 103 E HA -0.223 4.127 4.350 0.000 0.000 0.190 103 E C 2.403 178.954 176.600 -0.081 0.000 0.982 103 E CA 1.028 57.384 56.400 -0.072 0.000 0.803 103 E CB -0.209 29.463 29.700 -0.046 0.000 0.755 103 E HN 0.492 nan 8.360 nan 0.000 0.453 104 R N 1.199 121.646 120.500 -0.089 0.000 2.103 104 R HA -0.149 4.191 4.340 0.000 0.000 0.242 104 R C 2.267 178.501 176.300 -0.111 0.000 1.142 104 R CA 1.113 57.172 56.100 -0.069 0.000 0.960 104 R CB -0.242 30.052 30.300 -0.011 0.000 0.858 104 R HN 0.140 nan 8.270 nan 0.000 0.439 105 L N -0.440 120.654 121.223 -0.214 0.000 2.376 105 L HA 0.072 4.412 4.340 0.000 0.000 0.219 105 L C 1.356 178.146 176.870 -0.134 0.000 1.133 105 L CA 0.807 55.513 54.840 -0.224 0.000 0.816 105 L CB -0.117 41.722 42.059 -0.367 0.000 0.933 105 L HN 0.686 nan 8.230 nan 0.000 0.449 106 G N 0.630 109.369 108.800 -0.100 0.000 2.136 106 G HA2 -0.275 3.685 3.960 0.000 0.000 0.242 106 G HA3 -0.275 3.685 3.960 0.000 0.000 0.242 106 G C 0.186 175.058 174.900 -0.047 0.000 0.989 106 G CA -0.246 44.820 45.100 -0.058 0.000 0.682 106 G HN 0.271 nan 8.290 nan 0.000 0.522 107 I N 1.538 122.063 120.570 -0.074 0.000 2.529 107 I HA 0.215 4.385 4.170 0.000 0.000 0.284 107 I C 0.907 176.999 176.117 -0.042 0.000 1.082 107 I CA 0.082 61.341 61.300 -0.068 0.000 1.406 107 I CB 0.999 38.937 38.000 -0.103 0.000 1.405 107 I HN 0.035 nan 8.210 nan 0.000 0.548 108 T N 6.820 121.359 114.554 -0.026 0.000 2.738 108 T HA 0.161 4.511 4.350 0.000 0.000 0.294 108 T C 0.257 174.902 174.700 -0.092 0.000 0.914 108 T CA -0.340 61.751 62.100 -0.016 0.000 1.052 108 T CB -0.058 68.855 68.868 0.074 0.000 0.897 108 T HN 0.431 nan 8.240 nan 0.000 0.522 109 R N 3.185 123.650 120.500 -0.059 0.000 2.265 109 R HA 0.444 4.784 4.340 0.000 0.000 0.314 109 R C -1.129 175.134 176.300 -0.062 0.000 1.053 109 R CA -0.339 55.721 56.100 -0.068 0.000 0.931 109 R CB 0.499 30.773 30.300 -0.044 0.000 1.024 109 R HN 0.376 nan 8.270 nan 0.000 0.457 110 V N 4.773 124.637 119.914 -0.083 0.000 2.409 110 V HA 0.178 4.298 4.120 0.000 0.000 0.291 110 V C -0.605 175.457 176.094 -0.053 0.000 1.020 110 V CA -0.917 61.343 62.300 -0.067 0.000 0.848 110 V CB 1.720 33.487 31.823 -0.093 0.000 0.990 110 V HN 0.749 nan 8.190 nan 0.000 0.430 111 D N 3.718 124.101 120.400 -0.030 0.000 2.264 111 D HA 0.668 5.308 4.640 0.000 0.000 0.250 111 D C 0.537 176.831 176.300 -0.009 0.000 1.113 111 D CA 0.970 54.959 54.000 -0.018 0.000 0.871 111 D CB 1.796 42.592 40.800 -0.007 0.000 1.167 111 D HN 0.998 nan 8.370 nan 0.000 0.447 112 G N 1.077 109.877 108.800 -0.001 0.000 2.354 112 G HA2 -0.082 3.878 3.960 0.000 0.000 0.582 112 G HA3 -0.082 3.878 3.960 0.000 0.000 0.582 112 G C -1.294 173.628 174.900 0.036 0.000 1.316 112 G CA -1.028 44.089 45.100 0.027 0.000 0.995 112 G HN 0.588 nan 8.290 nan 0.000 0.573 113 H N 0.849 119.902 119.070 -0.029 0.000 2.723 113 H HA 0.630 5.186 4.556 0.000 0.000 0.294 113 H C 0.591 175.891 175.328 -0.048 0.000 1.079 113 H CA 0.523 56.552 56.048 -0.033 0.000 1.411 113 H CB 0.888 30.639 29.762 -0.018 0.000 1.439 113 H HN 0.976 nan 8.280 nan 0.000 0.474 114 A N 5.919 128.574 122.820 -0.274 0.000 2.354 114 A HA 0.505 4.825 4.320 0.000 0.000 0.269 114 A C -0.020 177.435 177.584 -0.215 0.000 1.109 114 A CA -0.468 51.433 52.037 -0.227 0.000 0.800 114 A CB 0.478 19.305 19.000 -0.288 0.000 1.045 114 A HN 0.857 nan 8.150 nan 0.000 0.489 115 R N 0.743 121.182 120.500 -0.101 0.000 2.686 115 R HA 0.453 4.793 4.340 0.000 0.000 0.283 115 R C -1.478 174.769 176.300 -0.088 0.000 0.978 115 R CA -0.543 55.544 56.100 -0.022 0.000 0.897 115 R CB 1.616 31.972 30.300 0.094 0.000 1.192 115 R HN 0.645 nan 8.270 nan 0.000 0.457 116 F N 0.838 120.786 119.950 -0.004 0.000 2.563 116 F HA -0.011 4.516 4.527 -0.000 0.000 0.363 116 F C 1.441 177.232 175.800 -0.015 0.000 1.123 116 F CA 0.187 58.178 58.000 -0.014 0.000 1.307 116 F CB 0.685 39.672 39.000 -0.023 0.000 1.115 116 F HN 0.234 nan 8.300 nan 0.000 0.592 117 V N 0.364 120.369 119.914 0.152 0.000 3.307 117 V HA 0.070 4.190 4.120 0.000 0.000 0.244 117 V C -0.382 175.738 176.094 0.043 0.000 1.196 117 V CA 1.014 63.358 62.300 0.074 0.000 1.132 117 V CB 0.240 32.084 31.823 0.035 0.000 0.875 117 V HN 0.927 nan 8.190 nan 0.000 0.468 118 D N -2.531 117.887 120.400 0.029 0.000 2.825 118 D HA 0.439 5.080 4.640 0.000 0.000 0.327 118 D C 0.879 177.138 176.300 -0.068 0.000 1.277 118 D CA 0.135 54.093 54.000 -0.070 0.000 0.950 118 D CB 0.924 41.613 40.800 -0.185 0.000 1.438 118 D HN -0.059 nan 8.370 nan 0.000 0.526 119 A N -0.830 121.886 122.820 -0.174 0.000 2.024 119 A HA -0.159 4.161 4.320 0.000 0.000 0.220 119 A C 1.278 178.884 177.584 0.036 0.000 1.164 119 A CA 1.925 53.901 52.037 -0.102 0.000 0.643 119 A CB -1.074 17.891 19.000 -0.058 0.000 0.806 119 A HN 0.691 nan 8.150 nan 0.000 0.451 120 H N -2.632 116.517 119.070 0.132 0.000 2.750 120 H HA 0.312 4.869 4.556 0.000 0.000 0.252 120 H C -0.173 175.241 175.328 0.143 0.000 1.176 120 H CA 0.526 56.656 56.048 0.138 0.000 0.987 120 H CB -0.598 29.209 29.762 0.075 0.000 1.810 120 H HN 0.297 nan 8.280 nan 0.000 0.630 121 T N 0.551 115.168 114.554 0.106 0.000 2.952 121 T HA 0.535 4.885 4.350 0.000 0.000 0.305 121 T C -0.462 174.256 174.700 0.029 0.000 1.064 121 T CA -0.777 61.377 62.100 0.089 0.000 1.008 121 T CB 2.025 70.943 68.868 0.083 0.000 1.078 121 T HN 0.412 nan 8.240 nan 0.000 0.459 122 I N 0.536 121.068 120.570 -0.063 0.000 2.863 122 I HA 0.868 5.038 4.170 0.000 0.000 0.311 122 I C -0.505 175.570 176.117 -0.070 0.000 1.026 122 I CA -1.031 60.171 61.300 -0.165 0.000 1.077 122 I CB 2.075 39.873 38.000 -0.337 0.000 1.262 122 I HN 0.830 nan 8.210 nan 0.000 0.461 123 E N 3.072 123.234 120.200 -0.064 0.000 2.256 123 E HA 0.649 5.000 4.350 0.000 0.000 0.268 123 E C -1.950 174.635 176.600 -0.026 0.000 0.877 123 E CA -0.811 55.575 56.400 -0.023 0.000 0.757 123 E CB 2.440 32.143 29.700 0.005 0.000 1.183 123 E HN 0.608 nan 8.360 nan 0.000 0.418 124 V N 4.453 124.357 119.914 -0.016 0.000 2.482 124 V HA 0.200 4.320 4.120 0.000 0.000 0.295 124 V C -0.362 175.738 176.094 0.009 0.000 1.026 124 V CA -0.714 61.581 62.300 -0.007 0.000 0.856 124 V CB 1.327 33.130 31.823 -0.034 0.000 1.001 124 V HN 0.979 nan 8.190 nan 0.000 0.424 125 E N 3.661 123.875 120.200 0.023 0.000 2.199 125 E HA -0.313 4.037 4.350 0.000 0.000 0.208 125 E C 1.331 177.941 176.600 0.016 0.000 1.310 125 E CA 0.692 57.104 56.400 0.020 0.000 0.709 125 E CB -1.181 28.530 29.700 0.018 0.000 1.127 125 E HN 1.524 nan 8.360 nan 0.000 0.354 126 G N -1.819 106.991 108.800 0.017 0.000 2.253 126 G HA2 -0.401 3.559 3.960 0.000 0.000 0.251 126 G HA3 -0.401 3.559 3.960 0.000 0.000 0.251 126 G C 0.318 175.230 174.900 0.019 0.000 0.998 126 G CA 0.551 45.661 45.100 0.017 0.000 0.621 126 G HN 0.889 nan 8.290 nan 0.000 0.524 127 Q N 0.566 120.378 119.800 0.019 0.000 2.314 127 Q HA 0.776 5.116 4.340 0.000 0.000 0.257 127 Q C 0.281 176.296 176.000 0.025 0.000 0.975 127 Q CA -0.017 55.801 55.803 0.026 0.000 0.933 127 Q CB 0.317 29.072 28.738 0.028 0.000 1.195 127 Q HN 0.727 nan 8.270 nan 0.000 0.426 128 R N 1.094 121.616 120.500 0.037 0.000 2.410 128 R HA 0.803 5.143 4.340 0.000 0.000 0.288 128 R C -0.476 175.868 176.300 0.073 0.000 1.051 128 R CA -0.179 55.946 56.100 0.043 0.000 1.021 128 R CB 0.985 31.313 30.300 0.046 0.000 1.032 128 R HN 0.725 nan 8.270 nan 0.000 0.481 129 L N 0.920 122.188 121.223 0.075 0.000 2.455 129 L HA 0.479 4.819 4.340 0.000 0.000 0.264 129 L C -0.727 176.230 176.870 0.145 0.000 0.968 129 L CA -0.716 54.206 54.840 0.137 0.000 0.827 129 L CB 2.495 44.607 42.059 0.088 0.000 1.317 129 L HN 0.624 nan 8.230 nan 0.000 0.407 130 S N 0.894 116.729 115.700 0.224 0.000 2.638 130 S HA 0.955 5.425 4.470 0.000 0.000 0.302 130 S C -0.710 174.049 174.600 0.265 0.000 1.096 130 S CA -0.563 57.775 58.200 0.231 0.000 0.953 130 S CB 2.380 65.728 63.200 0.246 0.000 1.107 130 S HN 0.760 nan 8.310 nan 0.000 0.503 131 A N 0.571 123.526 122.820 0.225 0.000 2.612 131 A HA 0.618 4.938 4.320 0.000 0.000 0.293 131 A C -0.322 177.345 177.584 0.138 0.000 1.075 131 A CA -0.609 51.558 52.037 0.217 0.000 0.680 131 A CB 0.550 19.697 19.000 0.245 0.000 1.279 131 A HN 0.606 nan 8.150 nan 0.000 0.411 132 D N 0.632 121.079 120.400 0.080 0.000 2.149 132 D HA -0.037 4.603 4.640 0.000 0.000 0.198 132 D C 0.055 176.176 176.300 -0.298 0.000 0.990 132 D CA 1.816 55.736 54.000 -0.135 0.000 0.839 132 D CB -0.044 40.666 40.800 -0.151 0.000 0.948 132 D HN 0.544 nan 8.370 nan 0.000 0.460 133 H N -0.792 118.466 119.070 0.313 0.000 2.689 133 H HA 0.438 4.994 4.556 0.000 0.000 0.346 133 H C -0.309 175.236 175.328 0.362 0.000 1.037 133 H CA -0.526 55.769 56.048 0.413 0.000 1.234 133 H CB 1.452 31.475 29.762 0.435 0.000 1.572 133 H HN -0.102 nan 8.280 nan 0.000 0.524 134 I N 3.444 124.301 120.570 0.479 0.000 2.382 134 I HA 0.193 4.363 4.170 0.000 0.000 0.286 134 I C -0.095 176.286 176.117 0.441 0.000 1.002 134 I CA -0.864 60.658 61.300 0.369 0.000 1.135 134 I CB 1.837 40.036 38.000 0.332 0.000 1.288 134 I HN 0.140 nan 8.210 nan 0.000 0.448 135 V N 7.435 127.546 119.914 0.327 0.000 2.370 135 V HA 0.398 4.518 4.120 0.000 0.000 0.279 135 V C 0.216 176.423 176.094 0.189 0.000 1.029 135 V CA -0.470 62.007 62.300 0.294 0.000 0.870 135 V CB 1.534 33.473 31.823 0.193 0.000 0.984 135 V HN 0.477 nan 8.190 nan 0.000 0.451 136 I N 4.336 125.032 120.570 0.210 0.000 2.312 136 I HA 0.607 4.777 4.170 0.000 0.000 0.291 136 I C 0.555 176.729 176.117 0.096 0.000 1.031 136 I CA 0.008 61.400 61.300 0.153 0.000 1.293 136 I CB 1.283 39.407 38.000 0.207 0.000 1.403 136 I HN 0.688 nan 8.210 nan 0.000 0.484 137 A N 3.597 126.444 122.820 0.046 0.000 3.453 137 A HA 0.306 4.626 4.320 0.000 0.000 0.262 137 A C 0.694 178.276 177.584 -0.003 0.000 1.026 137 A CA -0.411 51.641 52.037 0.025 0.000 0.938 137 A CB -0.233 18.776 19.000 0.015 0.000 1.246 137 A HN 0.747 nan 8.150 nan 0.000 0.546 138 T N -2.439 112.117 114.554 0.004 0.000 3.129 138 T HA 0.439 4.789 4.350 0.000 0.000 0.251 138 T C 1.372 176.072 174.700 -0.001 0.000 1.117 138 T CA 0.986 63.078 62.100 -0.014 0.000 1.034 138 T CB -0.231 68.629 68.868 -0.015 0.000 0.968 138 T HN 2.081 nan 8.240 nan 0.000 0.526 139 G N 0.591 109.395 108.800 0.006 0.000 2.578 139 G HA2 0.195 4.156 3.960 0.000 0.000 0.275 139 G HA3 0.195 4.156 3.960 0.000 0.000 0.275 139 G C 0.125 175.036 174.900 0.018 0.000 1.271 139 G CA -0.267 44.838 45.100 0.009 0.000 0.941 139 G HN 1.222 nan 8.290 nan 0.000 0.564 140 G N -1.297 107.515 108.800 0.021 0.000 3.086 140 G HA2 0.980 4.940 3.960 0.000 0.000 0.282 140 G HA3 0.980 4.940 3.960 0.000 0.000 0.282 140 G C -0.548 174.374 174.900 0.036 0.000 1.343 140 G CA 0.197 45.313 45.100 0.028 0.000 0.895 140 G HN 1.605 nan 8.290 nan 0.000 0.557 141 R N -1.273 119.251 120.500 0.040 0.000 2.663 141 R HA 0.508 4.848 4.340 0.000 0.000 0.267 141 R C -3.321 173.009 176.300 0.050 0.000 1.038 141 R CA -1.615 54.515 56.100 0.050 0.000 0.886 141 R CB 1.403 31.731 30.300 0.046 0.000 1.249 141 R HN 0.283 nan 8.270 nan 0.000 0.463 142 P HA 0.084 nan 4.420 nan 0.000 0.268 142 P C -0.367 176.951 177.300 0.030 0.000 1.204 142 P CA 0.021 63.162 63.100 0.068 0.000 0.768 142 P CB 0.432 32.193 31.700 0.102 0.000 0.842 143 I N 2.498 123.076 120.570 0.013 0.000 2.496 143 I HA 0.099 4.269 4.170 0.000 0.000 0.285 143 I C 0.103 176.142 176.117 -0.131 0.000 1.080 143 I CA -0.224 61.047 61.300 -0.048 0.000 1.404 143 I CB 0.614 38.590 38.000 -0.041 0.000 1.403 143 I HN -0.003 nan 8.210 nan 0.000 0.539 144 V N 7.940 127.716 119.914 -0.231 0.000 2.350 144 V HA 0.295 4.416 4.120 0.000 0.000 0.285 144 V C -2.018 173.766 176.094 -0.515 0.000 1.014 144 V CA -1.640 60.352 62.300 -0.513 0.000 0.831 144 V CB 1.125 32.720 31.823 -0.380 0.000 1.000 144 V HN 0.626 nan 8.190 nan 0.000 0.433 145 P HA 0.231 nan 4.420 nan 0.000 0.269 145 P C -0.217 176.877 177.300 -0.343 0.000 1.215 145 P CA -0.546 62.279 63.100 -0.457 0.000 0.780 145 P CB 0.492 31.894 31.700 -0.497 0.000 0.898 146 R N 1.706 122.094 120.500 -0.188 0.000 4.164 146 R HA 0.285 4.625 4.340 0.000 0.000 0.195 146 R C -0.414 175.840 176.300 -0.076 0.000 1.712 146 R CA 0.252 56.283 56.100 -0.115 0.000 1.457 146 R CB -1.342 28.913 30.300 -0.075 0.000 1.387 146 R HN 0.425 nan 8.270 nan 0.000 0.785 147 L N 1.313 122.491 121.223 -0.074 0.000 2.341 147 L HA 0.595 4.935 4.340 0.000 0.000 0.267 147 L C -2.074 174.822 176.870 0.045 0.000 1.009 147 L CA -2.721 52.122 54.840 0.005 0.000 0.819 147 L CB 2.173 44.267 42.059 0.060 0.000 1.323 147 L HN 0.154 nan 8.230 nan 0.000 0.425 148 P HA 0.087 nan 4.420 nan 0.000 0.264 148 P C 0.647 178.008 177.300 0.102 0.000 1.193 148 P CA 0.551 63.689 63.100 0.064 0.000 0.763 148 P CB 0.591 32.323 31.700 0.054 0.000 0.810 149 G N 2.907 111.765 108.800 0.095 0.000 2.155 149 G HA2 -0.335 3.625 3.960 0.000 0.000 0.257 149 G HA3 -0.335 3.625 3.960 0.000 0.000 0.257 149 G C 1.161 176.179 174.900 0.197 0.000 0.983 149 G CA 0.423 45.596 45.100 0.123 0.000 0.676 149 G HN 0.689 nan 8.290 nan 0.000 0.528 150 A N 0.657 123.603 122.820 0.209 0.000 2.024 150 A HA 0.015 4.335 4.320 0.000 0.000 0.220 150 A C 2.169 179.956 177.584 0.338 0.000 1.164 150 A CA 2.160 54.393 52.037 0.327 0.000 0.643 150 A CB -0.255 18.736 19.000 -0.014 0.000 0.806 150 A HN 0.999 nan 8.150 nan 0.000 0.451 151 E N 0.225 120.532 120.200 0.178 0.000 2.418 151 E HA -0.106 4.244 4.350 0.000 0.000 0.197 151 E C 1.382 178.079 176.600 0.162 0.000 1.026 151 E CA 0.486 56.974 56.400 0.146 0.000 0.862 151 E CB -0.386 29.364 29.700 0.083 0.000 0.799 151 E HN 0.478 nan 8.360 nan 0.000 0.518 152 L N 1.062 122.392 121.223 0.178 0.000 2.395 152 L HA 0.137 4.477 4.340 0.000 0.000 0.218 152 L C 1.407 178.356 176.870 0.133 0.000 1.130 152 L CA 1.041 55.959 54.840 0.131 0.000 0.826 152 L CB -1.149 40.974 42.059 0.107 0.000 0.941 152 L HN 0.082 nan 8.230 nan 0.000 0.451 153 G N -0.528 108.416 108.800 0.240 0.000 2.528 153 G HA2 0.482 4.442 3.960 0.000 0.000 0.289 153 G HA3 0.482 4.442 3.960 0.000 0.000 0.289 153 G C -0.777 174.281 174.900 0.263 0.000 1.192 153 G CA -0.307 44.897 45.100 0.173 0.000 0.921 153 G HN -0.008 nan 8.290 nan 0.000 0.512 154 I N -0.954 119.728 120.570 0.188 0.000 2.957 154 I HA 0.580 4.750 4.170 0.000 0.000 0.310 154 I C 0.802 177.070 176.117 0.252 0.000 1.063 154 I CA -0.571 60.848 61.300 0.199 0.000 1.033 154 I CB 2.627 40.701 38.000 0.124 0.000 1.230 154 I HN 0.745 nan 8.210 nan 0.000 0.447 155 T N -0.828 113.859 114.554 0.223 0.000 2.870 155 T HA 0.262 4.612 4.350 0.000 0.000 0.277 155 T C 1.121 175.930 174.700 0.181 0.000 1.000 155 T CA 0.133 62.360 62.100 0.211 0.000 0.982 155 T CB 1.171 70.152 68.868 0.189 0.000 1.249 155 T HN 0.627 nan 8.240 nan 0.000 0.589 156 S N 0.025 115.822 115.700 0.161 0.000 2.400 156 S HA -0.171 4.299 4.470 0.000 0.000 0.232 156 S C 1.274 176.056 174.600 0.303 0.000 1.025 156 S CA 1.473 59.766 58.200 0.156 0.000 0.993 156 S CB -0.930 62.373 63.200 0.172 0.000 0.808 156 S HN 0.715 nan 8.310 nan 0.000 0.478 157 D N 2.210 122.783 120.400 0.289 0.000 2.097 157 D HA 0.027 4.667 4.640 0.000 0.000 0.195 157 D C 2.252 178.714 176.300 0.270 0.000 0.989 157 D CA 1.484 55.667 54.000 0.304 0.000 0.827 157 D CB -1.137 39.786 40.800 0.205 0.000 0.966 157 D HN 0.552 nan 8.370 nan 0.000 0.456 158 G N -0.025 108.900 108.800 0.209 0.000 2.422 158 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 158 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 158 G C 1.506 176.506 174.900 0.166 0.000 1.146 158 G CA 0.358 45.560 45.100 0.170 0.000 0.769 158 G HN 0.252 nan 8.290 nan 0.000 0.547 159 F N 1.131 121.086 119.950 0.008 0.000 2.069 159 F HA -0.057 4.470 4.527 0.000 0.000 0.298 159 F C 2.072 177.836 175.800 -0.060 0.000 1.113 159 F CA 1.404 59.349 58.000 -0.091 0.000 1.214 159 F CB -0.250 38.561 39.000 -0.315 0.000 0.978 159 F HN 0.110 nan 8.300 nan 0.000 0.474 160 F N 0.314 120.417 119.950 0.256 0.000 2.699 160 F HA 0.082 4.609 4.527 0.000 0.000 0.298 160 F C 2.285 178.118 175.800 0.056 0.000 1.154 160 F CA 0.672 58.739 58.000 0.113 0.000 1.457 160 F CB -1.256 37.870 39.000 0.210 0.000 1.106 160 F HN 0.104 nan 8.300 nan 0.000 0.585 161 A N -0.341 122.598 122.820 0.198 0.000 2.147 161 A HA 0.185 4.505 4.320 0.000 0.000 0.211 161 A C 1.074 178.725 177.584 0.113 0.000 1.160 161 A CA -0.153 51.972 52.037 0.146 0.000 0.781 161 A CB -0.573 18.507 19.000 0.134 0.000 0.842 161 A HN 0.170 nan 8.150 nan 0.000 0.475 162 L N 1.002 122.275 121.223 0.083 0.000 2.584 162 L HA -0.034 4.306 4.340 0.000 0.000 0.272 162 L C 1.168 178.202 176.870 0.273 0.000 1.195 162 L CA -0.351 54.543 54.840 0.091 0.000 0.920 162 L CB 0.416 42.463 42.059 -0.019 0.000 1.173 162 L HN 0.370 nan 8.230 nan 0.000 0.489 163 Q N 1.650 121.547 119.800 0.161 0.000 2.384 163 Q HA 0.148 4.488 4.340 0.000 0.000 0.207 163 Q C -0.104 176.011 176.000 0.191 0.000 0.904 163 Q CA 0.537 56.468 55.803 0.213 0.000 0.933 163 Q CB 0.762 29.563 28.738 0.105 0.000 1.077 163 Q HN 0.593 nan 8.270 nan 0.000 0.522 164 Q N 0.662 120.371 119.800 -0.152 0.000 2.397 164 Q HA 0.261 4.601 4.340 0.000 0.000 0.275 164 Q C -0.676 174.565 176.000 -1.266 0.000 1.090 164 Q CA -0.475 55.034 55.803 -0.490 0.000 0.809 164 Q CB 1.878 30.466 28.738 -0.249 0.000 1.362 164 Q HN 0.208 nan 8.270 nan 0.000 0.431 165 Q N 1.398 120.329 119.800 -1.449 0.000 2.296 165 Q HA 0.424 4.764 4.340 0.000 0.000 0.262 165 Q C -2.065 173.554 176.000 -0.634 0.000 0.981 165 Q CA -1.426 53.514 55.803 -1.439 0.000 0.905 165 Q CB 0.084 28.282 28.738 -0.900 0.000 1.186 165 Q HN 0.124 nan 8.270 nan 0.000 0.399 166 P HA 0.093 nan 4.420 nan 0.000 0.275 166 P C -0.206 177.018 177.300 -0.126 0.000 1.228 166 P CA -0.200 62.760 63.100 -0.234 0.000 0.786 166 P CB 1.120 32.727 31.700 -0.156 0.000 0.927 167 K N 2.539 122.897 120.400 -0.070 0.000 2.211 167 K HA 0.053 4.373 4.320 0.000 0.000 0.201 167 K C 1.223 177.834 176.600 0.019 0.000 1.052 167 K CA 0.961 57.232 56.287 -0.027 0.000 0.973 167 K CB -0.169 32.312 32.500 -0.031 0.000 0.766 167 K HN 0.522 nan 8.250 nan 0.000 0.466 168 R N -0.041 120.488 120.500 0.049 0.000 2.713 168 R HA 0.377 4.717 4.340 0.000 0.000 0.282 168 R C -1.702 174.750 176.300 0.254 0.000 1.472 168 R CA -0.369 55.815 56.100 0.139 0.000 1.060 168 R CB 1.995 32.345 30.300 0.084 0.000 1.237 168 R HN 0.104 nan 8.270 nan 0.000 0.484 169 V N 1.862 121.873 119.914 0.162 0.000 2.472 169 V HA 0.704 4.824 4.120 0.000 0.000 0.290 169 V C 0.095 176.012 176.094 -0.294 0.000 1.037 169 V CA -0.821 61.474 62.300 -0.009 0.000 0.908 169 V CB 1.748 33.561 31.823 -0.018 0.000 0.985 169 V HN 0.751 nan 8.190 nan 0.000 0.454 170 A N 5.928 128.300 122.820 -0.745 0.000 2.288 170 A HA 0.859 5.179 4.320 0.000 0.000 0.320 170 A C -0.750 176.504 177.584 -0.551 0.000 1.217 170 A CA -0.439 50.985 52.037 -1.022 0.000 0.840 170 A CB 0.467 18.396 19.000 -1.784 0.000 1.179 170 A HN 0.760 nan 8.150 nan 0.000 0.504 171 I N 2.619 122.946 120.570 -0.405 0.000 2.404 171 I HA 0.362 4.532 4.170 0.000 0.000 0.293 171 I C -0.591 175.363 176.117 -0.271 0.000 0.992 171 I CA -0.203 60.928 61.300 -0.282 0.000 1.149 171 I CB 1.799 39.688 38.000 -0.186 0.000 1.315 171 I HN 0.515 nan 8.210 nan 0.000 0.446 172 I N 5.965 126.389 120.570 -0.243 0.000 2.359 172 I HA 0.650 4.820 4.170 0.000 0.000 0.284 172 I C 0.251 176.370 176.117 0.003 0.000 1.018 172 I CA -0.274 60.928 61.300 -0.164 0.000 1.173 172 I CB 1.138 38.956 38.000 -0.303 0.000 1.326 172 I HN 0.778 nan 8.210 nan 0.000 0.462 173 G N 4.446 113.257 108.800 0.018 0.000 3.014 173 G HA2 0.201 4.161 3.960 0.000 0.000 0.683 173 G HA3 0.201 4.161 3.960 0.000 0.000 0.683 173 G C -0.575 174.345 174.900 0.034 0.000 1.271 173 G CA -0.333 44.804 45.100 0.062 0.000 0.843 173 G HN 0.852 nan 8.290 nan 0.000 0.612 174 A N 1.344 124.196 122.820 0.054 0.000 2.855 174 A HA 0.808 5.128 4.320 0.000 0.000 0.301 174 A C 1.239 178.870 177.584 0.078 0.000 1.076 174 A CA 1.071 53.133 52.037 0.042 0.000 1.004 174 A CB -0.124 18.894 19.000 0.029 0.000 1.152 174 A HN 2.121 nan 8.150 nan 0.000 0.531 175 G N -1.263 107.611 108.800 0.123 0.000 2.494 175 G HA2 0.335 4.295 3.960 0.000 0.000 0.270 175 G HA3 0.335 4.295 3.960 0.000 0.000 0.270 175 G C 0.668 175.673 174.900 0.174 0.000 1.423 175 G CA -0.262 44.956 45.100 0.197 0.000 1.055 175 G HN 0.319 nan 8.290 nan 0.000 0.536 176 Y N -1.015 119.318 120.300 0.056 0.000 2.014 176 Y HA -0.225 4.325 4.550 0.000 0.000 0.272 176 Y C 2.722 178.627 175.900 0.008 0.000 1.164 176 Y CA 1.612 59.720 58.100 0.013 0.000 1.114 176 Y CB -0.220 38.284 38.460 0.074 0.000 0.961 176 Y HN 0.275 nan 8.280 nan 0.000 0.489 177 I N 0.235 120.943 120.570 0.229 0.000 2.315 177 I HA -0.133 4.037 4.170 0.000 0.000 0.248 177 I C 2.430 178.555 176.117 0.014 0.000 1.117 177 I CA 1.514 62.880 61.300 0.111 0.000 1.404 177 I CB -1.099 36.959 38.000 0.097 0.000 1.071 177 I HN 0.218 nan 8.210 nan 0.000 0.419 178 G N 1.072 109.887 108.800 0.024 0.000 2.491 178 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 178 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 178 G C 1.597 176.467 174.900 -0.051 0.000 1.180 178 G CA 1.049 46.133 45.100 -0.027 0.000 0.774 178 G HN 0.335 nan 8.290 nan 0.000 0.562 179 I N 1.126 121.676 120.570 -0.033 0.000 2.179 179 I HA -0.095 4.075 4.170 0.000 0.000 0.242 179 I C 2.623 178.717 176.117 -0.038 0.000 1.088 179 I CA 1.109 62.377 61.300 -0.054 0.000 1.357 179 I CB -1.301 36.643 38.000 -0.094 0.000 1.051 179 I HN 0.343 nan 8.210 nan 0.000 0.409 180 E N 0.565 120.760 120.200 -0.008 0.000 2.051 180 E HA -0.191 4.159 4.350 0.000 0.000 0.192 180 E C 2.417 179.004 176.600 -0.021 0.000 0.991 180 E CA 1.054 57.478 56.400 0.040 0.000 0.799 180 E CB -0.111 29.652 29.700 0.105 0.000 0.748 180 E HN 0.411 nan 8.360 nan 0.000 0.449 181 L N 0.345 121.490 121.223 -0.130 0.000 2.093 181 L HA -0.137 4.203 4.340 0.000 0.000 0.208 181 L C 2.601 179.379 176.870 -0.154 0.000 1.085 181 L CA 0.778 55.445 54.840 -0.288 0.000 0.755 181 L CB -0.545 41.193 42.059 -0.534 0.000 0.904 181 L HN 0.162 nan 8.230 nan 0.000 0.435 182 A N 0.639 123.393 122.820 -0.109 0.000 1.883 182 A HA -0.173 4.147 4.320 0.000 0.000 0.217 182 A C 2.400 179.946 177.584 -0.063 0.000 1.186 182 A CA 1.983 53.974 52.037 -0.076 0.000 0.624 182 A CB -1.272 17.685 19.000 -0.072 0.000 0.822 182 A HN 0.442 nan 8.150 nan 0.000 0.444 183 G N -0.327 108.440 108.800 -0.055 0.000 2.421 183 G HA2 -0.136 3.824 3.960 0.000 0.000 0.216 183 G HA3 -0.136 3.824 3.960 0.000 0.000 0.216 183 G C 1.574 176.392 174.900 -0.137 0.000 1.171 183 G CA 0.983 46.047 45.100 -0.059 0.000 0.775 183 G HN 0.425 nan 8.290 nan 0.000 0.543 184 L N -0.162 120.977 121.223 -0.139 0.000 1.971 184 L HA -0.108 4.232 4.340 0.000 0.000 0.215 184 L C 2.977 179.553 176.870 -0.490 0.000 1.072 184 L CA 1.009 55.644 54.840 -0.342 0.000 0.758 184 L CB -0.590 41.445 42.059 -0.040 0.000 0.889 184 L HN 0.181 nan 8.230 nan 0.000 0.433 185 L N -0.583 120.606 121.223 -0.057 0.000 2.046 185 L HA -0.202 4.138 4.340 0.000 0.000 0.208 185 L C 2.818 179.724 176.870 0.060 0.000 1.077 185 L CA 0.972 55.901 54.840 0.149 0.000 0.747 185 L CB -0.431 41.753 42.059 0.208 0.000 0.896 185 L HN 0.246 nan 8.230 nan 0.000 0.432 186 R N -0.259 120.225 120.500 -0.026 0.000 2.090 186 R HA -0.092 4.248 4.340 0.000 0.000 0.228 186 R C 2.357 178.635 176.300 -0.038 0.000 1.110 186 R CA 1.832 57.921 56.100 -0.018 0.000 0.973 186 R CB -0.921 29.357 30.300 -0.037 0.000 0.869 186 R HN 0.127 nan 8.270 nan 0.000 0.440 187 S N -0.410 115.204 115.700 -0.143 0.000 2.399 187 S HA -0.068 4.402 4.470 0.000 0.000 0.231 187 S C 1.010 175.602 174.600 -0.012 0.000 1.022 187 S CA 1.003 59.108 58.200 -0.158 0.000 0.983 187 S CB -0.301 62.717 63.200 -0.304 0.000 0.803 187 S HN 0.395 nan 8.310 nan 0.000 0.480 188 F N 1.140 121.146 119.950 0.094 0.000 2.811 188 F HA 0.332 4.859 4.527 0.000 0.000 0.301 188 F C 1.952 177.807 175.800 0.092 0.000 1.151 188 F CA -0.142 57.931 58.000 0.121 0.000 1.412 188 F CB -0.875 38.261 39.000 0.226 0.000 1.113 188 F HN 0.308 nan 8.300 nan 0.000 0.579 189 G N -0.117 108.803 108.800 0.201 0.000 2.132 189 G HA2 -0.258 3.702 3.960 0.000 0.000 0.234 189 G HA3 -0.258 3.702 3.960 0.000 0.000 0.234 189 G C 0.362 175.321 174.900 0.100 0.000 0.989 189 G CA 0.184 45.356 45.100 0.120 0.000 0.676 189 G HN 0.277 nan 8.290 nan 0.000 0.522 190 S N 0.804 116.577 115.700 0.121 0.000 2.580 190 S HA 0.437 4.907 4.470 0.000 0.000 0.274 190 S C 0.426 175.061 174.600 0.057 0.000 1.329 190 S CA -0.531 57.720 58.200 0.085 0.000 1.036 190 S CB 1.065 64.326 63.200 0.103 0.000 0.919 190 S HN 0.343 nan 8.310 nan 0.000 0.515 191 E N 1.687 121.917 120.200 0.051 0.000 2.344 191 E HA 0.233 4.583 4.350 0.000 0.000 0.270 191 E C -0.787 175.857 176.600 0.073 0.000 1.021 191 E CA 0.057 56.490 56.400 0.055 0.000 0.887 191 E CB 0.735 30.471 29.700 0.059 0.000 0.997 191 E HN 0.249 nan 8.360 nan 0.000 0.429 192 V N 3.304 123.247 119.914 0.048 0.000 2.623 192 V HA 0.316 4.437 4.120 0.000 0.000 0.304 192 V C -0.190 175.906 176.094 0.004 0.000 1.054 192 V CA -0.710 61.598 62.300 0.013 0.000 0.882 192 V CB 2.306 34.120 31.823 -0.015 0.000 1.002 192 V HN 0.583 nan 8.190 nan 0.000 0.424 193 T N 3.995 118.526 114.554 -0.039 0.000 2.824 193 T HA 0.623 4.973 4.350 0.000 0.000 0.282 193 T C -0.693 173.908 174.700 -0.164 0.000 0.993 193 T CA -0.445 61.626 62.100 -0.050 0.000 0.967 193 T CB 1.829 70.714 68.868 0.028 0.000 0.960 193 T HN 0.688 nan 8.240 nan 0.000 0.441 194 V N 4.093 123.937 119.914 -0.115 0.000 2.604 194 V HA 0.913 5.033 4.120 0.000 0.000 0.305 194 V C -0.517 175.493 176.094 -0.140 0.000 1.043 194 V CA -0.694 61.518 62.300 -0.147 0.000 0.888 194 V CB 1.509 33.270 31.823 -0.103 0.000 0.995 194 V HN 0.814 nan 8.190 nan 0.000 0.429 195 V N 3.281 123.075 119.914 -0.199 0.000 2.815 195 V HA 1.090 5.210 4.120 0.000 0.000 0.314 195 V C -0.081 175.992 176.094 -0.035 0.000 1.064 195 V CA -0.159 62.029 62.300 -0.187 0.000 0.952 195 V CB 1.255 32.763 31.823 -0.526 0.000 1.020 195 V HN 2.073 nan 8.190 nan 0.000 0.439 196 A N 2.900 125.756 122.820 0.060 0.000 2.547 196 A HA 0.707 5.028 4.320 0.000 0.000 0.297 196 A C -0.063 177.585 177.584 0.106 0.000 1.056 196 A CA -0.286 51.797 52.037 0.076 0.000 0.688 196 A CB 1.719 20.748 19.000 0.050 0.000 1.282 196 A HN 1.425 nan 8.150 nan 0.000 0.400 197 L N 0.794 122.061 121.223 0.073 0.000 2.131 197 L HA 0.038 4.378 4.340 0.000 0.000 0.210 197 L C 0.825 177.672 176.870 -0.038 0.000 1.092 197 L CA 2.081 56.940 54.840 0.032 0.000 0.759 197 L CB -0.580 41.481 42.059 0.003 0.000 0.903 197 L HN 0.794 nan 8.230 nan 0.000 0.435 198 E N -0.343 119.803 120.200 -0.090 0.000 2.342 198 E HA 0.091 4.441 4.350 0.000 0.000 0.257 198 E C 0.775 177.342 176.600 -0.055 0.000 1.150 198 E CA 0.454 56.730 56.400 -0.207 0.000 0.926 198 E CB 0.279 29.733 29.700 -0.409 0.000 1.074 198 E HN 0.280 nan 8.360 nan 0.000 0.449 199 D N 0.165 120.551 120.400 -0.025 0.000 2.349 199 D HA -0.041 4.599 4.640 0.000 0.000 0.224 199 D C -0.110 176.247 176.300 0.096 0.000 1.029 199 D CA 0.125 54.158 54.000 0.054 0.000 0.879 199 D CB -0.071 40.769 40.800 0.068 0.000 0.906 199 D HN 0.368 nan 8.370 nan 0.000 0.528 200 R N -0.999 119.586 120.500 0.141 0.000 2.692 200 R HA 0.448 4.788 4.340 0.000 0.000 0.269 200 R C -1.116 175.272 176.300 0.147 0.000 1.030 200 R CA -0.986 55.196 56.100 0.136 0.000 0.882 200 R CB 0.611 31.000 30.300 0.148 0.000 1.250 200 R HN -0.078 nan 8.270 nan 0.000 0.465 201 L N 1.913 123.187 121.223 0.084 0.000 2.452 201 L HA 0.205 4.545 4.340 0.000 0.000 0.267 201 L C 0.201 177.121 176.870 0.083 0.000 1.188 201 L CA -0.794 54.083 54.840 0.061 0.000 0.821 201 L CB 0.192 42.252 42.059 0.002 0.000 1.102 201 L HN 0.599 nan 8.230 nan 0.000 0.470 202 L N 2.325 123.597 121.223 0.082 0.000 3.795 202 L HA -0.268 4.072 4.340 0.000 0.000 0.489 202 L C 0.755 177.787 176.870 0.271 0.000 1.259 202 L CA 0.766 55.670 54.840 0.107 0.000 0.765 202 L CB -1.617 40.341 42.059 -0.169 0.000 1.519 202 L HN 0.581 nan 8.230 nan 0.000 0.842 203 F N 0.079 120.109 119.950 0.134 0.000 2.236 203 F HA -0.264 4.263 4.527 0.000 0.000 0.302 203 F C 2.063 177.939 175.800 0.127 0.000 1.073 203 F CA 1.874 59.940 58.000 0.110 0.000 1.336 203 F CB 0.290 39.340 39.000 0.083 0.000 1.040 203 F HN 0.489 nan 8.300 nan 0.000 0.507 204 Q N -0.351 119.579 119.800 0.216 0.000 2.435 204 Q HA -0.008 4.332 4.340 0.000 0.000 0.207 204 Q C -0.034 175.863 176.000 -0.173 0.000 0.956 204 Q CA 0.576 56.388 55.803 0.015 0.000 0.917 204 Q CB -0.317 28.470 28.738 0.082 0.000 0.997 204 Q HN 0.292 nan 8.270 nan 0.000 0.497 205 F N 0.953 120.848 119.950 -0.092 0.000 2.380 205 F HA 0.169 4.696 4.527 0.000 0.000 0.319 205 F C 1.103 176.796 175.800 -0.178 0.000 1.113 205 F CA -1.452 56.486 58.000 -0.103 0.000 1.056 205 F CB 0.388 39.334 39.000 -0.091 0.000 1.289 205 F HN -0.163 nan 8.300 nan 0.000 0.515 206 D N 1.957 122.320 120.400 -0.061 0.000 2.488 206 D HA -0.004 4.636 4.640 0.000 0.000 0.238 206 D C -1.774 174.454 176.300 -0.119 0.000 1.138 206 D CA -0.921 52.943 54.000 -0.227 0.000 0.873 206 D CB 1.440 41.916 40.800 -0.541 0.000 1.183 206 D HN 0.150 nan 8.370 nan 0.000 0.458 207 P HA -0.148 nan 4.420 nan 0.000 0.218 207 P C 1.444 178.707 177.300 -0.061 0.000 1.146 207 P CA 0.433 63.484 63.100 -0.082 0.000 0.813 207 P CB 0.158 31.807 31.700 -0.085 0.000 0.778 208 L N -1.064 120.114 121.223 -0.075 0.000 2.083 208 L HA -0.127 4.213 4.340 0.000 0.000 0.209 208 L C 2.092 178.938 176.870 -0.040 0.000 1.083 208 L CA 1.753 56.563 54.840 -0.049 0.000 0.752 208 L CB -1.169 40.865 42.059 -0.041 0.000 0.899 208 L HN -0.103 nan 8.230 nan 0.000 0.433 209 L N -1.632 119.569 121.223 -0.038 0.000 2.027 209 L HA -0.152 4.188 4.340 0.000 0.000 0.206 209 L C 2.476 179.314 176.870 -0.053 0.000 1.074 209 L CA 1.265 56.085 54.840 -0.034 0.000 0.745 209 L CB -0.932 41.128 42.059 0.002 0.000 0.898 209 L HN 0.203 nan 8.230 nan 0.000 0.433 210 S N 0.417 116.096 115.700 -0.035 0.000 2.374 210 S HA -0.238 4.232 4.470 0.000 0.000 0.227 210 S C 2.170 176.752 174.600 -0.030 0.000 1.037 210 S CA 1.531 59.715 58.200 -0.027 0.000 1.024 210 S CB -0.342 62.863 63.200 0.008 0.000 0.861 210 S HN 0.520 nan 8.310 nan 0.000 0.456 211 A N 1.065 123.867 122.820 -0.031 0.000 1.897 211 A HA -0.051 4.269 4.320 0.000 0.000 0.215 211 A C 2.351 179.911 177.584 -0.040 0.000 1.181 211 A CA 1.823 53.841 52.037 -0.032 0.000 0.620 211 A CB -1.184 17.798 19.000 -0.030 0.000 0.821 211 A HN 0.476 nan 8.150 nan 0.000 0.443 212 T N 0.225 114.752 114.554 -0.044 0.000 2.821 212 T HA -0.094 4.257 4.350 0.000 0.000 0.267 212 T C 1.836 176.503 174.700 -0.055 0.000 1.046 212 T CA 1.358 63.428 62.100 -0.050 0.000 1.139 212 T CB -0.343 68.491 68.868 -0.056 0.000 0.871 212 T HN 0.308 nan 8.240 nan 0.000 0.454 213 L N 1.833 123.019 121.223 -0.062 0.000 2.012 213 L HA 0.012 4.352 4.340 0.000 0.000 0.210 213 L C 2.613 179.454 176.870 -0.047 0.000 1.073 213 L CA 2.021 56.821 54.840 -0.067 0.000 0.748 213 L CB -1.112 40.890 42.059 -0.096 0.000 0.891 213 L HN 0.219 nan 8.230 nan 0.000 0.431 214 A N -0.763 122.034 122.820 -0.039 0.000 1.908 214 A HA -0.259 4.061 4.320 0.000 0.000 0.218 214 A C 2.157 179.736 177.584 -0.008 0.000 1.181 214 A CA 1.988 54.011 52.037 -0.024 0.000 0.627 214 A CB -0.704 18.279 19.000 -0.028 0.000 0.818 214 A HN 0.651 nan 8.150 nan 0.000 0.445 215 E N -0.185 120.001 120.200 -0.023 0.000 2.051 215 E HA -0.189 4.161 4.350 0.000 0.000 0.192 215 E C 1.903 178.507 176.600 0.006 0.000 0.991 215 E CA 1.215 57.608 56.400 -0.013 0.000 0.799 215 E CB -0.226 29.454 29.700 -0.035 0.000 0.748 215 E HN 0.559 nan 8.360 nan 0.000 0.449 216 N N 0.580 119.265 118.700 -0.025 0.000 2.069 216 N HA -0.148 4.592 4.740 0.000 0.000 0.191 216 N C 1.812 177.305 175.510 -0.028 0.000 1.031 216 N CA 1.297 54.324 53.050 -0.039 0.000 0.852 216 N CB -0.197 38.257 38.487 -0.054 0.000 1.018 216 N HN 0.180 nan 8.380 nan 0.000 0.423 217 M N -0.564 119.026 119.600 -0.017 0.000 2.175 217 M HA -0.149 4.331 4.480 0.000 0.000 0.264 217 M C 2.082 178.377 176.300 -0.009 0.000 1.063 217 M CA 1.305 56.593 55.300 -0.021 0.000 1.119 217 M CB -0.388 32.198 32.600 -0.024 0.000 1.377 217 M HN 0.237 nan 8.290 nan 0.000 0.415 218 H N 0.409 119.440 119.070 -0.065 0.000 2.353 218 H HA -0.070 4.486 4.556 0.000 0.000 0.300 218 H C 1.941 177.228 175.328 -0.067 0.000 1.090 218 H CA 2.175 58.184 56.048 -0.066 0.000 1.327 218 H CB 0.053 29.775 29.762 -0.067 0.000 1.383 218 H HN 0.327 nan 8.280 nan 0.000 0.508 219 A N 0.151 122.960 122.820 -0.019 0.000 2.015 219 A HA -0.169 4.152 4.320 0.000 0.000 0.219 219 A C 2.180 179.695 177.584 -0.116 0.000 1.163 219 A CA 1.556 53.544 52.037 -0.082 0.000 0.646 219 A CB -0.387 18.587 19.000 -0.044 0.000 0.806 219 A HN 0.650 nan 8.150 nan 0.000 0.448 220 Q N -1.699 118.043 119.800 -0.096 0.000 2.436 220 Q HA 0.189 4.530 4.340 0.000 0.000 0.209 220 Q C 1.153 177.092 176.000 -0.102 0.000 0.965 220 Q CA 0.544 56.295 55.803 -0.086 0.000 0.910 220 Q CB -0.025 28.673 28.738 -0.067 0.000 0.980 220 Q HN 0.898 nan 8.270 nan 0.000 0.491 221 G N 0.781 109.486 108.800 -0.158 0.000 2.131 221 G HA2 -0.251 3.709 3.960 0.000 0.000 0.223 221 G HA3 -0.251 3.709 3.960 0.000 0.000 0.223 221 G C 0.006 174.835 174.900 -0.118 0.000 0.990 221 G CA -0.342 44.658 45.100 -0.167 0.000 0.671 221 G HN 0.269 nan 8.290 nan 0.000 0.521 222 I N 1.016 121.526 120.570 -0.100 0.000 2.496 222 I HA 0.285 4.455 4.170 0.000 0.000 0.285 222 I C 0.788 176.869 176.117 -0.060 0.000 1.080 222 I CA -0.200 61.063 61.300 -0.062 0.000 1.404 222 I CB 1.185 39.155 38.000 -0.050 0.000 1.403 222 I HN 0.250 nan 8.210 nan 0.000 0.539 223 E N 5.275 125.454 120.200 -0.035 0.000 2.227 223 E HA 0.327 4.677 4.350 0.000 0.000 0.282 223 E C -0.814 175.756 176.600 -0.050 0.000 1.015 223 E CA -0.546 55.833 56.400 -0.034 0.000 0.823 223 E CB 1.075 30.786 29.700 0.018 0.000 1.081 223 E HN 0.663 nan 8.360 nan 0.000 0.396 224 T N 1.363 115.844 114.554 -0.123 0.000 2.887 224 T HA 0.398 4.749 4.350 0.000 0.000 0.288 224 T C -0.683 173.834 174.700 -0.306 0.000 1.021 224 T CA -0.909 61.117 62.100 -0.124 0.000 1.000 224 T CB 1.253 70.083 68.868 -0.063 0.000 1.034 224 T HN 0.443 nan 8.240 nan 0.000 0.467 225 H N 2.868 121.883 119.070 -0.091 0.000 2.800 225 H HA 0.372 4.928 4.556 0.000 0.000 0.322 225 H C -0.682 174.660 175.328 0.023 0.000 0.979 225 H CA -0.762 55.258 56.048 -0.046 0.000 1.277 225 H CB 1.452 31.096 29.762 -0.196 0.000 1.484 225 H HN 0.337 nan 8.280 nan 0.000 0.512 226 L N 1.482 122.788 121.223 0.139 0.000 2.399 226 L HA 0.149 4.489 4.340 0.000 0.000 0.265 226 L C 1.149 178.115 176.870 0.159 0.000 1.089 226 L CA -0.076 54.836 54.840 0.119 0.000 0.802 226 L CB 0.356 42.453 42.059 0.063 0.000 1.180 226 L HN 0.760 nan 8.230 nan 0.000 0.454 227 E N 0.497 120.762 120.200 0.109 0.000 2.238 227 E HA -0.304 4.046 4.350 0.000 0.000 0.219 227 E C -0.965 175.717 176.600 0.136 0.000 1.275 227 E CA 0.491 56.941 56.400 0.083 0.000 0.714 227 E CB -1.144 28.582 29.700 0.044 0.000 1.154 227 E HN 0.314 nan 8.360 nan 0.000 0.363 228 F N 0.729 120.692 119.950 0.022 0.000 2.382 228 F HA 0.506 5.033 4.527 0.000 0.000 0.361 228 F C -0.086 175.723 175.800 0.014 0.000 1.109 228 F CA -0.602 57.413 58.000 0.024 0.000 1.031 228 F CB 0.923 39.949 39.000 0.043 0.000 1.234 228 F HN 0.033 nan 8.300 nan 0.000 0.445 229 A N 6.094 128.856 122.820 -0.097 0.000 2.252 229 A HA 0.629 4.949 4.320 0.000 0.000 0.309 229 A C -0.933 176.614 177.584 -0.063 0.000 1.285 229 A CA -0.622 51.406 52.037 -0.016 0.000 0.900 229 A CB 0.411 19.382 19.000 -0.048 0.000 1.157 229 A HN 0.531 nan 8.150 nan 0.000 0.536 230 V N 2.797 122.799 119.914 0.147 0.000 2.508 230 V HA 0.290 4.410 4.120 0.000 0.000 0.281 230 V C 1.314 177.485 176.094 0.128 0.000 1.041 230 V CA 0.859 63.267 62.300 0.181 0.000 1.016 230 V CB 0.727 32.721 31.823 0.284 0.000 0.984 230 V HN 1.071 nan 8.190 nan 0.000 0.478 231 A N 4.014 126.877 122.820 0.073 0.000 1.973 231 A HA 0.781 5.102 4.320 0.000 0.000 0.210 231 A C 0.922 178.565 177.584 0.098 0.000 1.200 231 A CA 0.844 52.916 52.037 0.057 0.000 0.707 231 A CB 0.217 19.219 19.000 0.003 0.000 0.862 231 A HN 1.293 nan 8.150 nan 0.000 0.461 232 A N -1.503 121.392 122.820 0.125 0.000 2.586 232 A HA 0.592 4.912 4.320 0.000 0.000 0.291 232 A C -2.058 175.616 177.584 0.149 0.000 1.062 232 A CA -0.469 51.652 52.037 0.140 0.000 0.666 232 A CB 0.390 19.442 19.000 0.088 0.000 1.281 232 A HN 0.241 nan 8.150 nan 0.000 0.421 233 L N 0.876 122.195 121.223 0.160 0.000 2.334 233 L HA 0.850 5.190 4.340 0.000 0.000 0.276 233 L C 0.510 177.437 176.870 0.094 0.000 1.014 233 L CA 0.152 55.063 54.840 0.118 0.000 0.815 233 L CB 1.273 43.408 42.059 0.128 0.000 1.268 233 L HN 1.160 nan 8.230 nan 0.000 0.428 234 E N 2.197 122.441 120.200 0.074 0.000 2.314 234 E HA 0.668 5.018 4.350 0.000 0.000 0.272 234 E C -0.791 175.838 176.600 0.047 0.000 0.884 234 E CA -0.945 55.489 56.400 0.057 0.000 0.753 234 E CB 1.397 31.125 29.700 0.046 0.000 1.213 234 E HN 0.551 nan 8.360 nan 0.000 0.432 235 R N 1.534 122.057 120.500 0.039 0.000 2.442 235 R HA 0.430 4.770 4.340 0.000 0.000 0.291 235 R C -0.566 175.744 176.300 0.016 0.000 1.069 235 R CA 0.109 56.226 56.100 0.028 0.000 1.022 235 R CB 0.207 30.522 30.300 0.025 0.000 0.976 235 R HN 0.853 nan 8.270 nan 0.000 0.443 236 D N 0.929 121.332 120.400 0.005 0.000 2.592 236 D HA 0.442 5.082 4.640 0.000 0.000 0.259 236 D C -0.801 175.491 176.300 -0.014 0.000 1.144 236 D CA -1.006 52.989 54.000 -0.009 0.000 1.080 236 D CB 0.731 41.516 40.800 -0.025 0.000 1.225 236 D HN 0.487 nan 8.370 nan 0.000 0.619 237 A N -0.732 122.076 122.820 -0.021 0.000 2.491 237 A HA 0.477 4.797 4.320 0.000 0.000 0.261 237 A C 1.074 178.638 177.584 -0.033 0.000 1.101 237 A CA 0.749 52.772 52.037 -0.022 0.000 0.772 237 A CB -1.105 17.881 19.000 -0.023 0.000 1.043 237 A HN 1.386 nan 8.150 nan 0.000 0.501 238 Q N 0.303 120.086 119.800 -0.028 0.000 2.431 238 Q HA 0.146 4.486 4.340 0.000 0.000 0.230 238 Q C 1.419 177.398 176.000 -0.035 0.000 0.701 238 Q CA 2.277 58.060 55.803 -0.034 0.000 1.290 238 Q CB -2.366 26.346 28.738 -0.045 0.000 1.362 238 Q HN 3.188 nan 8.270 nan 0.000 0.762 239 G N -2.733 106.053 108.800 -0.023 0.000 2.360 239 G HA2 0.710 4.670 3.960 0.000 0.000 0.276 239 G HA3 0.710 4.670 3.960 0.000 0.000 0.276 239 G C -0.145 174.766 174.900 0.017 0.000 1.256 239 G CA 0.872 45.971 45.100 -0.002 0.000 0.890 239 G HN 1.889 nan 8.290 nan 0.000 0.486 240 T N -2.326 112.263 114.554 0.059 0.000 2.912 240 T HA 0.625 4.975 4.350 0.000 0.000 0.288 240 T C 1.385 176.164 174.700 0.130 0.000 1.030 240 T CA 1.088 63.234 62.100 0.076 0.000 1.020 240 T CB 1.726 70.636 68.868 0.070 0.000 1.056 240 T HN 1.610 nan 8.240 nan 0.000 0.480 241 T N 1.264 115.881 114.554 0.105 0.000 3.004 241 T HA 0.307 4.657 4.350 0.000 0.000 0.243 241 T C 0.434 175.248 174.700 0.188 0.000 1.020 241 T CA 0.280 62.447 62.100 0.111 0.000 1.145 241 T CB -0.652 68.245 68.868 0.048 0.000 0.876 241 T HN 0.863 nan 8.240 nan 0.000 0.449 242 L N 0.661 121.966 121.223 0.136 0.000 2.445 242 L HA -0.049 4.291 4.340 0.000 0.000 0.598 242 L C -0.857 176.125 176.870 0.186 0.000 1.000 242 L CA -0.058 54.866 54.840 0.139 0.000 1.297 242 L CB -1.082 41.040 42.059 0.105 0.000 1.925 242 L HN 0.291 nan 8.230 nan 0.000 0.950 243 V N 3.490 123.488 119.914 0.140 0.000 2.384 243 V HA 0.861 4.981 4.120 0.000 0.000 0.287 243 V C 0.858 176.959 176.094 0.012 0.000 1.020 243 V CA 0.003 62.350 62.300 0.079 0.000 0.850 243 V CB 1.577 33.428 31.823 0.047 0.000 0.987 243 V HN 0.872 nan 8.190 nan 0.000 0.436 244 A N 3.306 126.032 122.820 -0.158 0.000 2.287 244 A HA 0.394 4.714 4.320 0.000 0.000 0.273 244 A C 1.178 178.617 177.584 -0.241 0.000 1.091 244 A CA -0.124 51.639 52.037 -0.457 0.000 0.817 244 A CB 0.369 18.726 19.000 -1.072 0.000 1.069 244 A HN 0.889 nan 8.150 nan 0.000 0.492 245 Q N 0.061 119.725 119.800 -0.228 0.000 2.082 245 Q HA -0.276 4.064 4.340 0.000 0.000 0.211 245 Q C 1.131 177.059 176.000 -0.120 0.000 1.002 245 Q CA 2.837 58.560 55.803 -0.134 0.000 0.868 245 Q CB -0.185 28.480 28.738 -0.121 0.000 0.931 245 Q HN 0.947 nan 8.270 nan 0.000 0.414 246 D N -2.491 117.815 120.400 -0.157 0.000 2.349 246 D HA 0.066 4.706 4.640 0.000 0.000 0.224 246 D C 1.017 177.266 176.300 -0.086 0.000 1.029 246 D CA 0.868 54.803 54.000 -0.107 0.000 0.879 246 D CB 0.045 40.784 40.800 -0.102 0.000 0.906 246 D HN 0.439 nan 8.370 nan 0.000 0.528 247 G N -0.656 108.087 108.800 -0.096 0.000 2.213 247 G HA2 -0.269 3.691 3.960 0.000 0.000 0.236 247 G HA3 -0.269 3.691 3.960 0.000 0.000 0.236 247 G C 0.467 175.343 174.900 -0.040 0.000 0.991 247 G CA 0.106 45.173 45.100 -0.054 0.000 0.629 247 G HN 0.448 nan 8.290 nan 0.000 0.517 248 T N 2.409 116.924 114.554 -0.064 0.000 2.866 248 T HA 0.371 4.721 4.350 0.000 0.000 0.293 248 T C 0.668 175.399 174.700 0.053 0.000 1.005 248 T CA 0.492 62.591 62.100 -0.002 0.000 1.162 248 T CB 0.501 69.377 68.868 0.014 0.000 0.968 248 T HN 0.509 nan 8.240 nan 0.000 0.530 249 R N 2.767 123.307 120.500 0.067 0.000 2.393 249 R HA 0.402 4.742 4.340 0.000 0.000 0.310 249 R C 0.151 176.500 176.300 0.080 0.000 0.968 249 R CA -0.944 55.204 56.100 0.080 0.000 0.867 249 R CB 1.185 31.509 30.300 0.040 0.000 1.124 249 R HN 0.332 nan 8.270 nan 0.000 0.450 250 L N 2.141 123.430 121.223 0.110 0.000 2.187 250 L HA 0.117 4.458 4.340 0.000 0.000 0.197 250 L C 0.494 177.330 176.870 -0.057 0.000 1.090 250 L CA 2.128 57.011 54.840 0.072 0.000 0.781 250 L CB -0.687 41.460 42.059 0.147 0.000 0.956 250 L HN 0.959 nan 8.230 nan 0.000 0.463 251 E N -1.474 118.680 120.200 -0.077 0.000 7.597 251 E HA 0.301 4.651 4.350 0.000 0.000 0.442 251 E C 0.839 177.092 176.600 -0.578 0.000 0.437 251 E CA 0.692 56.953 56.400 -0.232 0.000 0.811 251 E CB -2.238 27.383 29.700 -0.131 0.000 0.962 251 E HN 1.575 nan 8.360 nan 0.000 0.262 252 G N -0.038 108.522 108.800 -0.400 0.000 2.159 252 G HA2 0.122 4.082 3.960 0.000 0.000 0.227 252 G HA3 0.122 4.082 3.960 0.000 0.000 0.227 252 G C 0.111 174.807 174.900 -0.340 0.000 0.986 252 G CA 0.223 45.106 45.100 -0.362 0.000 0.651 252 G HN 1.721 nan 8.290 nan 0.000 0.523 253 F N 2.309 122.229 119.950 -0.051 0.000 2.445 253 F HA 0.383 4.910 4.527 0.000 0.000 0.359 253 F C 1.474 177.241 175.800 -0.054 0.000 1.101 253 F CA -0.708 57.256 58.000 -0.059 0.000 1.177 253 F CB 1.051 40.003 39.000 -0.080 0.000 1.110 253 F HN 0.146 nan 8.300 nan 0.000 0.522 254 D N -0.296 120.171 120.400 0.112 0.000 2.363 254 D HA -0.049 4.591 4.640 0.000 0.000 0.226 254 D C 0.301 176.622 176.300 0.035 0.000 1.020 254 D CA 0.416 54.443 54.000 0.044 0.000 0.892 254 D CB 0.250 41.049 40.800 -0.001 0.000 0.900 254 D HN 0.257 nan 8.370 nan 0.000 0.531 255 S N -0.505 115.229 115.700 0.057 0.000 2.649 255 S HA 0.414 4.884 4.470 0.000 0.000 0.274 255 S C -1.759 172.809 174.600 -0.054 0.000 1.176 255 S CA -0.829 57.375 58.200 0.006 0.000 0.988 255 S CB 1.526 64.722 63.200 -0.006 0.000 1.071 255 S HN 0.055 nan 8.310 nan 0.000 0.478 256 V N 7.262 127.114 119.914 -0.104 0.000 2.409 256 V HA 0.655 4.775 4.120 0.000 0.000 0.291 256 V C -1.027 174.911 176.094 -0.261 0.000 1.020 256 V CA -0.719 61.422 62.300 -0.265 0.000 0.848 256 V CB 1.078 32.711 31.823 -0.317 0.000 0.990 256 V HN 0.858 nan 8.190 nan 0.000 0.430 257 I N 6.826 127.233 120.570 -0.272 0.000 2.330 257 I HA 0.359 4.529 4.170 0.000 0.000 0.289 257 I C -0.646 175.356 176.117 -0.191 0.000 1.001 257 I CA -0.384 60.826 61.300 -0.149 0.000 1.193 257 I CB 1.279 39.236 38.000 -0.072 0.000 1.345 257 I HN 0.605 nan 8.210 nan 0.000 0.461 258 W N 5.691 126.984 121.300 -0.011 0.000 2.368 258 W HA 0.429 5.090 4.660 0.000 0.000 0.316 258 W C 0.493 177.012 176.519 0.001 0.000 1.375 258 W CA -0.283 57.061 57.345 -0.002 0.000 1.261 258 W CB 0.778 30.247 29.460 0.016 0.000 1.298 258 W HN 0.554 nan 8.180 nan 0.000 0.539 259 A N 3.805 126.766 122.820 0.234 0.000 3.308 259 A HA 0.436 4.756 4.320 0.000 0.000 0.275 259 A C -0.325 177.352 177.584 0.154 0.000 0.950 259 A CA -0.314 51.809 52.037 0.143 0.000 0.987 259 A CB 0.356 19.388 19.000 0.055 0.000 1.146 259 A HN 0.487 nan 8.150 nan 0.000 0.488 260 V N 0.138 120.163 119.914 0.185 0.000 3.176 260 V HA 0.546 4.666 4.120 0.000 0.000 0.332 260 V C 0.891 177.050 176.094 0.108 0.000 1.414 260 V CA 1.073 63.471 62.300 0.164 0.000 1.133 260 V CB -0.002 31.961 31.823 0.235 0.000 1.088 260 V HN 1.569 nan 8.190 nan 0.000 0.473 261 G N 0.972 109.832 108.800 0.100 0.000 2.408 261 G HA2 -0.011 3.949 3.960 0.000 0.000 0.682 261 G HA3 -0.011 3.949 3.960 0.000 0.000 0.682 261 G C -0.923 174.013 174.900 0.059 0.000 1.303 261 G CA -0.984 44.161 45.100 0.075 0.000 0.966 261 G HN 0.229 nan 8.290 nan 0.000 0.560 262 R N -0.376 120.150 120.500 0.044 0.000 2.621 262 R HA 0.742 5.082 4.340 0.000 0.000 0.292 262 R C 0.057 176.372 176.300 0.024 0.000 0.969 262 R CA -0.243 55.879 56.100 0.036 0.000 0.887 262 R CB 2.175 32.496 30.300 0.035 0.000 1.180 262 R HN 1.190 nan 8.270 nan 0.000 0.450 263 A N 3.831 126.663 122.820 0.020 0.000 2.306 263 A HA 0.611 4.931 4.320 0.000 0.000 0.314 263 A C -2.331 175.265 177.584 0.020 0.000 1.164 263 A CA -1.865 50.181 52.037 0.014 0.000 0.822 263 A CB 0.496 19.500 19.000 0.006 0.000 1.130 263 A HN 0.360 nan 8.150 nan 0.000 0.496 264 P HA 0.152 nan 4.420 nan 0.000 0.280 264 P C -0.766 176.553 177.300 0.031 0.000 1.244 264 P CA -0.460 62.654 63.100 0.023 0.000 0.784 264 P CB 0.467 32.179 31.700 0.020 0.000 0.913 265 N N 1.928 120.650 118.700 0.037 0.000 2.971 265 N HA 0.049 4.789 4.740 0.000 0.000 0.294 265 N C 0.524 176.069 175.510 0.060 0.000 1.210 265 N CA 0.361 53.442 53.050 0.053 0.000 1.157 265 N CB -0.618 37.900 38.487 0.051 0.000 1.450 265 N HN 0.470 nan 8.380 nan 0.000 0.527 266 T N -3.609 110.980 114.554 0.060 0.000 3.209 266 T HA 0.270 4.620 4.350 0.000 0.000 0.295 266 T C 1.452 176.194 174.700 0.069 0.000 0.977 266 T CA -0.383 61.756 62.100 0.066 0.000 0.922 266 T CB 0.517 69.414 68.868 0.048 0.000 1.152 266 T HN 0.021 nan 8.240 nan 0.000 0.527 267 R N 2.503 123.046 120.500 0.070 0.000 2.070 267 R HA 0.018 4.358 4.340 0.000 0.000 0.233 267 R C 0.362 176.703 176.300 0.067 0.000 1.137 267 R CA 1.849 57.982 56.100 0.056 0.000 0.945 267 R CB -0.000 30.325 30.300 0.043 0.000 0.845 267 R HN 0.594 nan 8.270 nan 0.000 0.430 268 D N -0.595 119.867 120.400 0.104 0.000 2.400 268 D HA 0.038 4.678 4.640 0.000 0.000 0.272 268 D C -0.069 176.359 176.300 0.213 0.000 1.220 268 D CA -0.136 53.934 54.000 0.118 0.000 0.897 268 D CB 0.653 41.492 40.800 0.065 0.000 1.134 268 D HN 0.139 nan 8.370 nan 0.000 0.507 269 L N 0.970 122.299 121.223 0.176 0.000 2.966 269 L HA 0.278 4.618 4.340 0.000 0.000 0.262 269 L C 1.219 178.239 176.870 0.249 0.000 1.165 269 L CA 0.364 55.316 54.840 0.186 0.000 0.978 269 L CB 0.324 42.486 42.059 0.171 0.000 1.337 269 L HN 0.663 nan 8.230 nan 0.000 0.563 270 G N 0.677 109.590 108.800 0.187 0.000 2.249 270 G HA2 -0.316 3.644 3.960 0.000 0.000 0.273 270 G HA3 -0.316 3.644 3.960 0.000 0.000 0.273 270 G C 0.854 175.849 174.900 0.158 0.000 1.036 270 G CA 0.660 45.865 45.100 0.176 0.000 0.824 270 G HN 0.382 nan 8.290 nan 0.000 0.504 271 L N -0.943 120.337 121.223 0.096 0.000 2.079 271 L HA -0.026 4.314 4.340 0.000 0.000 0.210 271 L C 3.165 179.984 176.870 -0.085 0.000 1.081 271 L CA 2.388 57.195 54.840 -0.056 0.000 0.752 271 L CB -0.944 41.091 42.059 -0.040 0.000 0.896 271 L HN 0.552 nan 8.230 nan 0.000 0.433 272 E N 0.729 120.913 120.200 -0.027 0.000 2.051 272 E HA -0.206 4.144 4.350 0.000 0.000 0.192 272 E C 2.331 178.910 176.600 -0.035 0.000 0.991 272 E CA 1.538 57.920 56.400 -0.030 0.000 0.799 272 E CB -0.875 28.820 29.700 -0.008 0.000 0.748 272 E HN 0.561 nan 8.360 nan 0.000 0.449 273 A N 0.699 123.515 122.820 -0.007 0.000 1.948 273 A HA 0.200 4.521 4.320 0.000 0.000 0.220 273 A C 2.701 180.264 177.584 -0.036 0.000 1.177 273 A CA 2.653 54.689 52.037 -0.001 0.000 0.636 273 A CB -0.559 18.467 19.000 0.043 0.000 0.815 273 A HN 1.127 nan 8.150 nan 0.000 0.449 274 A N -2.211 120.557 122.820 -0.088 0.000 2.218 274 A HA 0.423 4.743 4.320 0.000 0.000 0.209 274 A C 1.777 179.244 177.584 -0.196 0.000 1.168 274 A CA 1.172 53.098 52.037 -0.186 0.000 0.804 274 A CB -0.795 17.928 19.000 -0.462 0.000 0.834 274 A HN 1.955 nan 8.150 nan 0.000 0.482 275 G N -0.559 108.151 108.800 -0.151 0.000 2.147 275 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 275 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 275 G C 0.015 174.828 174.900 -0.145 0.000 1.005 275 G CA 0.275 45.303 45.100 -0.120 0.000 0.713 275 G HN 0.477 nan 8.290 nan 0.000 0.515 276 I N 0.610 121.061 120.570 -0.199 0.000 2.371 276 I HA 0.304 4.475 4.170 0.000 0.000 0.290 276 I C 0.774 176.815 176.117 -0.127 0.000 1.028 276 I CA -0.743 60.435 61.300 -0.203 0.000 1.345 276 I CB 1.090 38.897 38.000 -0.322 0.000 1.407 276 I HN 0.082 nan 8.210 nan 0.000 0.501 277 E N 5.543 125.685 120.200 -0.097 0.000 2.376 277 E HA 0.253 4.603 4.350 0.000 0.000 0.266 277 E C -1.092 175.475 176.600 -0.055 0.000 1.009 277 E CA 0.229 56.590 56.400 -0.065 0.000 0.902 277 E CB 0.959 30.627 29.700 -0.054 0.000 0.972 277 E HN 0.344 nan 8.360 nan 0.000 0.439 278 V N 4.567 124.457 119.914 -0.040 0.000 2.888 278 V HA 0.303 4.423 4.120 0.000 0.000 0.309 278 V C -0.972 175.110 176.094 -0.020 0.000 1.114 278 V CA -0.645 61.639 62.300 -0.027 0.000 0.940 278 V CB 2.013 33.823 31.823 -0.021 0.000 1.021 278 V HN 0.795 nan 8.190 nan 0.000 0.426 279 Q N 2.100 121.891 119.800 -0.016 0.000 2.317 279 Q HA 0.293 4.634 4.340 0.000 0.000 0.229 279 Q C 1.296 177.291 176.000 -0.009 0.000 0.984 279 Q CA 0.214 56.010 55.803 -0.013 0.000 0.911 279 Q CB 1.227 29.957 28.738 -0.013 0.000 1.217 279 Q HN 0.966 nan 8.270 nan 0.000 0.501 280 S N 0.695 116.390 115.700 -0.008 0.000 2.419 280 S HA -0.182 4.288 4.470 0.000 0.000 0.233 280 S C 1.191 175.788 174.600 -0.005 0.000 1.016 280 S CA 1.466 59.663 58.200 -0.007 0.000 0.974 280 S CB -0.346 62.850 63.200 -0.007 0.000 0.786 280 S HN 0.785 nan 8.310 nan 0.000 0.492 281 N N 1.647 120.345 118.700 -0.004 0.000 2.449 281 N HA 0.177 4.917 4.740 0.000 0.000 0.191 281 N C 1.228 176.738 175.510 0.001 0.000 1.161 281 N CA 0.756 53.805 53.050 -0.002 0.000 0.863 281 N CB -0.694 37.793 38.487 -0.001 0.000 0.980 281 N HN 0.610 nan 8.380 nan 0.000 0.458 282 G N -0.637 108.164 108.800 0.001 0.000 2.179 282 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 282 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 282 G C -0.011 174.892 174.900 0.006 0.000 0.977 282 G CA 0.395 45.499 45.100 0.006 0.000 0.641 282 G HN 0.258 nan 8.290 nan 0.000 0.533 283 M N 0.748 120.349 119.600 0.000 0.000 2.238 283 M HA 0.390 4.870 4.480 0.000 0.000 0.347 283 M C 0.668 176.964 176.300 -0.007 0.000 1.173 283 M CA -0.272 55.026 55.300 -0.003 0.000 1.147 283 M CB 1.107 33.701 32.600 -0.010 0.000 1.547 283 M HN -0.040 nan 8.290 nan 0.000 0.455 284 V N 6.477 126.388 119.914 -0.005 0.000 2.348 284 V HA 0.243 4.363 4.120 0.000 0.000 0.270 284 V C -1.975 174.109 176.094 -0.017 0.000 1.037 284 V CA -1.600 60.694 62.300 -0.010 0.000 0.872 284 V CB 0.863 32.688 31.823 0.003 0.000 1.002 284 V HN 0.665 nan 8.190 nan 0.000 0.464 285 P HA 0.257 nan 4.420 nan 0.000 0.267 285 P C -0.125 177.161 177.300 -0.022 0.000 1.200 285 P CA 0.241 63.323 63.100 -0.030 0.000 0.772 285 P CB 0.494 32.176 31.700 -0.029 0.000 0.855 286 T N -2.028 112.512 114.554 -0.023 0.000 2.864 286 T HA 0.528 4.878 4.350 0.000 0.000 0.299 286 T C -0.612 174.089 174.700 0.002 0.000 1.166 286 T CA -0.915 61.186 62.100 0.003 0.000 1.007 286 T CB 1.323 70.206 68.868 0.024 0.000 1.219 286 T HN 0.377 nan 8.240 nan 0.000 0.506 287 D N 0.610 121.038 120.400 0.046 0.000 2.440 287 D HA 0.437 5.077 4.640 0.000 0.000 0.269 287 D C 1.669 177.987 176.300 0.029 0.000 1.249 287 D CA -0.278 53.760 54.000 0.063 0.000 1.055 287 D CB 0.070 40.954 40.800 0.140 0.000 1.104 287 D HN 0.732 nan 8.370 nan 0.000 0.561 288 A N -1.193 121.604 122.820 -0.039 0.000 2.125 288 A HA -0.132 4.188 4.320 0.000 0.000 0.219 288 A C 1.134 178.522 177.584 -0.328 0.000 1.156 288 A CA 0.900 52.794 52.037 -0.239 0.000 0.671 288 A CB -0.966 17.779 19.000 -0.425 0.000 0.794 288 A HN 0.555 nan 8.150 nan 0.000 0.459 289 Y N -0.909 119.443 120.300 0.088 0.000 2.607 289 Y HA 0.203 4.754 4.550 0.000 0.000 0.266 289 Y C 0.699 176.675 175.900 0.127 0.000 1.178 289 Y CA -0.111 58.044 58.100 0.091 0.000 1.226 289 Y CB 0.383 38.886 38.460 0.071 0.000 1.144 289 Y HN 0.348 nan 8.280 nan 0.000 0.528 290 Q N -1.718 118.213 119.800 0.218 0.000 2.416 290 Q HA -0.275 4.065 4.340 0.000 0.000 0.235 290 Q C -0.954 175.214 176.000 0.280 0.000 0.773 290 Q CA 0.701 56.634 55.803 0.216 0.000 1.286 290 Q CB -2.495 26.366 28.738 0.206 0.000 1.556 290 Q HN 0.646 nan 8.270 nan 0.000 0.650 291 N N 1.575 120.434 118.700 0.265 0.000 2.497 291 N HA 0.234 4.974 4.740 0.000 0.000 0.271 291 N C 0.801 176.330 175.510 0.031 0.000 1.142 291 N CA 0.684 53.823 53.050 0.148 0.000 0.965 291 N CB 0.852 39.411 38.487 0.120 0.000 1.077 291 N HN 0.309 nan 8.380 nan 0.000 0.462 292 T N -0.799 113.715 114.554 -0.067 0.000 2.715 292 T HA 0.002 4.352 4.350 0.000 0.000 0.320 292 T C 1.307 175.956 174.700 -0.085 0.000 1.046 292 T CA -0.492 61.561 62.100 -0.078 0.000 0.983 292 T CB 0.366 69.162 68.868 -0.120 0.000 1.183 292 T HN 0.617 nan 8.240 nan 0.000 0.522 293 N N -0.471 118.178 118.700 -0.084 0.000 2.515 293 N HA -0.015 4.725 4.740 0.000 0.000 0.185 293 N C -0.066 175.389 175.510 -0.092 0.000 1.109 293 N CA 0.057 53.063 53.050 -0.074 0.000 0.903 293 N CB -0.324 38.124 38.487 -0.064 0.000 0.969 293 N HN 0.385 nan 8.380 nan 0.000 0.450 294 V N 3.014 122.849 119.914 -0.131 0.000 2.384 294 V HA 0.343 4.464 4.120 0.000 0.000 0.287 294 V C -2.213 173.785 176.094 -0.160 0.000 1.020 294 V CA -1.889 60.330 62.300 -0.135 0.000 0.850 294 V CB 1.686 33.407 31.823 -0.170 0.000 0.987 294 V HN 0.041 nan 8.190 nan 0.000 0.436 295 P HA 0.169 nan 4.420 nan 0.000 0.268 295 P C 0.950 178.169 177.300 -0.135 0.000 1.205 295 P CA 1.063 64.095 63.100 -0.114 0.000 0.771 295 P CB 0.827 32.497 31.700 -0.050 0.000 0.858 296 G N 1.018 109.704 108.800 -0.190 0.000 2.184 296 G HA2 -0.185 3.775 3.960 0.000 0.000 0.264 296 G HA3 -0.185 3.775 3.960 0.000 0.000 0.264 296 G C -0.162 174.597 174.900 -0.235 0.000 0.975 296 G CA 0.060 45.100 45.100 -0.101 0.000 0.642 296 G HN 0.566 nan 8.290 nan 0.000 0.536 297 V N 0.446 120.024 119.914 -0.559 0.000 2.487 297 V HA 0.766 4.886 4.120 0.000 0.000 0.298 297 V C -0.406 175.321 176.094 -0.612 0.000 1.028 297 V CA -1.034 61.047 62.300 -0.365 0.000 0.860 297 V CB 1.353 33.064 31.823 -0.186 0.000 0.991 297 V HN 0.295 nan 8.190 nan 0.000 0.427 298 Y N 1.923 122.295 120.300 0.120 0.000 2.576 298 Y HA 0.878 5.428 4.550 0.000 0.000 0.346 298 Y C 0.186 176.143 175.900 0.094 0.000 1.018 298 Y CA -1.027 57.130 58.100 0.095 0.000 1.050 298 Y CB 2.283 40.802 38.460 0.098 0.000 1.280 298 Y HN 0.719 nan 8.280 nan 0.000 0.474 299 A N 2.026 124.984 122.820 0.229 0.000 2.422 299 A HA 0.910 5.230 4.320 0.000 0.000 0.302 299 A C -1.639 176.027 177.584 0.136 0.000 1.041 299 A CA -0.622 51.507 52.037 0.154 0.000 0.708 299 A CB 1.002 20.057 19.000 0.092 0.000 1.257 299 A HN 0.727 nan 8.150 nan 0.000 0.414 300 L N -0.138 121.152 121.223 0.112 0.000 2.389 300 L HA 1.053 5.393 4.340 0.000 0.000 0.249 300 L C 0.663 177.576 176.870 0.073 0.000 1.083 300 L CA -0.067 54.832 54.840 0.099 0.000 0.876 300 L CB 0.576 42.698 42.059 0.105 0.000 1.489 300 L HN 2.262 nan 8.230 nan 0.000 0.412 301 G N -0.152 108.696 108.800 0.079 0.000 2.525 301 G HA2 -0.244 3.716 3.960 0.000 0.000 0.248 301 G HA3 -0.244 3.716 3.960 0.000 0.000 0.248 301 G C 0.130 175.058 174.900 0.047 0.000 1.238 301 G CA 0.545 45.679 45.100 0.058 0.000 0.926 301 G HN 0.838 nan 8.290 nan 0.000 0.574 302 D N 0.448 120.866 120.400 0.029 0.000 2.178 302 D HA -0.089 4.551 4.640 0.000 0.000 0.201 302 D C 2.501 178.811 176.300 0.017 0.000 0.980 302 D CA 1.642 55.654 54.000 0.020 0.000 0.842 302 D CB -0.267 40.540 40.800 0.012 0.000 0.948 302 D HN 0.750 nan 8.370 nan 0.000 0.472 303 I N -0.918 119.665 120.570 0.021 0.000 3.176 303 I HA -0.062 4.108 4.170 0.000 0.000 0.275 303 I C 1.555 177.678 176.117 0.011 0.000 1.298 303 I CA 1.079 62.391 61.300 0.020 0.000 1.445 303 I CB -0.497 37.521 38.000 0.030 0.000 1.075 303 I HN -0.145 nan 8.210 nan 0.000 0.482 304 T N -2.446 112.112 114.554 0.006 0.000 3.100 304 T HA 0.356 4.706 4.350 0.000 0.000 0.253 304 T C 1.647 176.319 174.700 -0.047 0.000 1.118 304 T CA 0.447 62.537 62.100 -0.018 0.000 1.058 304 T CB 0.118 68.972 68.868 -0.023 0.000 0.953 304 T HN 0.682 nan 8.240 nan 0.000 0.515 305 G N 1.703 110.485 108.800 -0.030 0.000 2.179 305 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 305 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 305 G C 0.314 175.183 174.900 -0.052 0.000 0.977 305 G CA 0.143 45.222 45.100 -0.034 0.000 0.641 305 G HN 0.673 nan 8.290 nan 0.000 0.533 306 R N 0.289 120.744 120.500 -0.076 0.000 2.524 306 R HA 0.431 4.771 4.340 0.000 0.000 0.236 306 R C -0.319 175.992 176.300 0.018 0.000 1.240 306 R CA -0.559 55.486 56.100 -0.091 0.000 1.111 306 R CB 0.129 30.242 30.300 -0.312 0.000 1.436 306 R HN 0.185 nan 8.270 nan 0.000 0.573 307 D N 2.000 122.452 120.400 0.087 0.000 2.819 307 D HA -0.082 4.559 4.640 0.000 0.000 0.236 307 D C -0.308 176.028 176.300 0.059 0.000 1.181 307 D CA 0.861 54.915 54.000 0.091 0.000 0.855 307 D CB 0.148 41.035 40.800 0.145 0.000 1.146 307 D HN 0.122 nan 8.370 nan 0.000 0.540 308 Q N 2.093 121.894 119.800 0.002 0.000 3.184 308 Q HA 0.354 4.694 4.340 0.000 0.000 0.288 308 Q C -0.838 175.130 176.000 -0.054 0.000 1.412 308 Q CA 0.163 55.951 55.803 -0.026 0.000 0.991 308 Q CB -0.085 28.624 28.738 -0.049 0.000 1.688 308 Q HN 0.460 nan 8.270 nan 0.000 0.554 309 L N -1.206 120.012 121.223 -0.008 0.000 2.409 309 L HA 0.423 4.763 4.340 0.000 0.000 0.262 309 L C 1.181 178.059 176.870 0.014 0.000 0.992 309 L CA -0.662 54.175 54.840 -0.005 0.000 0.817 309 L CB 1.961 44.032 42.059 0.020 0.000 1.350 309 L HN 0.119 nan 8.230 nan 0.000 0.411 310 T N 0.884 115.447 114.554 0.014 0.000 2.674 310 T HA -0.056 4.294 4.350 0.000 0.000 0.265 310 T C -1.157 173.555 174.700 0.020 0.000 1.039 310 T CA 1.818 63.926 62.100 0.013 0.000 1.150 310 T CB -0.478 68.399 68.868 0.015 0.000 0.864 310 T HN 0.467 nan 8.240 nan 0.000 0.427 311 P HA 0.058 nan 4.420 nan 0.000 0.226 311 P C 1.384 178.685 177.300 0.001 0.000 1.153 311 P CA 0.409 63.522 63.100 0.022 0.000 0.777 311 P CB -0.122 31.595 31.700 0.028 0.000 0.794 312 V N 0.326 120.243 119.914 0.004 0.000 2.323 312 V HA -0.203 3.917 4.120 0.000 0.000 0.244 312 V C 2.507 178.610 176.094 0.015 0.000 1.041 312 V CA 2.129 64.422 62.300 -0.013 0.000 1.025 312 V CB -1.706 30.144 31.823 0.045 0.000 0.656 312 V HN 0.099 nan 8.190 nan 0.000 0.451 313 A N 0.185 123.027 122.820 0.037 0.000 1.883 313 A HA -0.200 4.120 4.320 0.000 0.000 0.217 313 A C 2.195 179.793 177.584 0.022 0.000 1.186 313 A CA 2.115 54.175 52.037 0.037 0.000 0.624 313 A CB -0.575 18.436 19.000 0.018 0.000 0.822 313 A HN 0.503 nan 8.150 nan 0.000 0.444 314 I N -0.410 120.168 120.570 0.014 0.000 2.142 314 I HA -0.271 3.899 4.170 0.000 0.000 0.240 314 I C 3.019 179.147 176.117 0.019 0.000 1.078 314 I CA 1.146 62.459 61.300 0.021 0.000 1.343 314 I CB -0.450 37.572 38.000 0.036 0.000 1.046 314 I HN 0.357 nan 8.210 nan 0.000 0.405 315 A N 0.780 123.599 122.820 -0.002 0.000 1.902 315 A HA -0.182 4.138 4.320 0.000 0.000 0.217 315 A C 2.546 180.117 177.584 -0.023 0.000 1.181 315 A CA 1.941 53.966 52.037 -0.021 0.000 0.623 315 A CB -0.929 18.032 19.000 -0.064 0.000 0.818 315 A HN 0.448 nan 8.150 nan 0.000 0.443 316 A N -0.486 122.318 122.820 -0.027 0.000 1.908 316 A HA 0.070 4.391 4.320 0.000 0.000 0.218 316 A C 2.419 180.026 177.584 0.038 0.000 1.181 316 A CA 2.094 54.141 52.037 0.016 0.000 0.627 316 A CB -1.416 17.640 19.000 0.093 0.000 0.818 316 A HN 0.740 nan 8.150 nan 0.000 0.445 317 G N -0.641 108.181 108.800 0.037 0.000 2.421 317 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 317 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 317 G C 1.761 176.690 174.900 0.049 0.000 1.171 317 G CA 0.818 45.942 45.100 0.039 0.000 0.775 317 G HN 0.558 nan 8.290 nan 0.000 0.543 318 R N 0.074 120.606 120.500 0.053 0.000 2.081 318 R HA -0.000 4.340 4.340 0.000 0.000 0.235 318 R C 2.771 179.126 176.300 0.091 0.000 1.131 318 R CA 1.142 57.287 56.100 0.076 0.000 0.960 318 R CB -0.333 30.006 30.300 0.065 0.000 0.856 318 R HN 0.268 nan 8.270 nan 0.000 0.436 319 R N 0.481 121.015 120.500 0.057 0.000 2.096 319 R HA -0.109 4.231 4.340 0.000 0.000 0.235 319 R C 2.307 178.627 176.300 0.034 0.000 1.127 319 R CA 0.903 57.033 56.100 0.050 0.000 0.968 319 R CB -0.394 29.922 30.300 0.025 0.000 0.861 319 R HN 0.093 nan 8.270 nan 0.000 0.440 320 L N 0.653 121.881 121.223 0.009 0.000 2.046 320 L HA -0.110 4.230 4.340 0.000 0.000 0.208 320 L C 2.202 178.991 176.870 -0.134 0.000 1.077 320 L CA 1.986 56.780 54.840 -0.077 0.000 0.747 320 L CB -0.586 41.411 42.059 -0.105 0.000 0.896 320 L HN 0.129 nan 8.230 nan 0.000 0.432 321 A N -1.108 121.724 122.820 0.020 0.000 1.969 321 A HA -0.194 4.126 4.320 0.000 0.000 0.218 321 A C 2.156 179.874 177.584 0.223 0.000 1.169 321 A CA 1.605 53.758 52.037 0.193 0.000 0.635 321 A CB -0.549 18.664 19.000 0.355 0.000 0.810 321 A HN 0.592 nan 8.150 nan 0.000 0.445 322 E N -0.709 119.614 120.200 0.204 0.000 2.051 322 E HA -0.200 4.150 4.350 0.000 0.000 0.192 322 E C 2.303 178.820 176.600 -0.139 0.000 0.991 322 E CA 1.214 57.657 56.400 0.072 0.000 0.799 322 E CB -0.155 29.625 29.700 0.133 0.000 0.748 322 E HN 0.602 nan 8.360 nan 0.000 0.449 323 R N 0.722 121.151 120.500 -0.120 0.000 2.070 323 R HA -0.140 4.200 4.340 0.000 0.000 0.233 323 R C 2.271 178.379 176.300 -0.320 0.000 1.137 323 R CA 1.288 57.284 56.100 -0.173 0.000 0.945 323 R CB -0.154 30.081 30.300 -0.109 0.000 0.845 323 R HN 0.152 nan 8.270 nan 0.000 0.430 324 L N -1.059 119.837 121.223 -0.545 0.000 2.179 324 L HA -0.017 4.323 4.340 0.000 0.000 0.208 324 L C 1.462 177.807 176.870 -0.875 0.000 1.096 324 L CA 1.028 55.304 54.840 -0.939 0.000 0.779 324 L CB -0.053 40.965 42.059 -1.736 0.000 0.922 324 L HN 0.210 nan 8.230 nan 0.000 0.443 325 F N -1.948 117.858 119.950 -0.241 0.000 2.728 325 F HA 0.121 4.648 4.527 0.000 0.000 0.314 325 F C 0.985 176.494 175.800 -0.485 0.000 1.094 325 F CA -0.226 57.635 58.000 -0.232 0.000 1.217 325 F CB 0.537 39.512 39.000 -0.041 0.000 1.056 325 F HN -0.068 nan 8.300 nan 0.000 0.577 326 D N -0.371 119.709 120.400 -0.532 0.000 2.599 326 D HA 0.218 4.858 4.640 0.000 0.000 0.249 326 D C 1.379 177.480 176.300 -0.332 0.000 1.313 326 D CA 0.576 54.166 54.000 -0.683 0.000 0.815 326 D CB 0.215 40.180 40.800 -1.391 0.000 1.077 326 D HN 0.185 nan 8.370 nan 0.000 0.492 327 G N 1.249 109.911 108.800 -0.229 0.000 2.187 327 G HA2 -0.351 3.609 3.960 0.000 0.000 0.261 327 G HA3 -0.351 3.609 3.960 0.000 0.000 0.261 327 G C 0.270 175.100 174.900 -0.117 0.000 1.000 327 G CA 0.267 45.281 45.100 -0.143 0.000 0.718 327 G HN 0.472 nan 8.290 nan 0.000 0.519 328 Q N 0.681 120.403 119.800 -0.130 0.000 2.835 328 Q HA 0.387 4.727 4.340 0.000 0.000 0.235 328 Q C 1.726 177.689 176.000 -0.062 0.000 1.313 328 Q CA 0.271 56.029 55.803 -0.075 0.000 1.053 328 Q CB 0.502 29.207 28.738 -0.054 0.000 1.443 328 Q HN 0.594 nan 8.270 nan 0.000 0.576 329 S N -0.147 115.513 115.700 -0.066 0.000 2.447 329 S HA -0.163 4.307 4.470 0.000 0.000 0.233 329 S C 1.612 176.170 174.600 -0.071 0.000 1.006 329 S CA 1.132 59.279 58.200 -0.088 0.000 0.957 329 S CB -0.014 63.131 63.200 -0.092 0.000 0.773 329 S HN 0.661 nan 8.310 nan 0.000 0.507 330 E N 0.837 121.041 120.200 0.008 0.000 2.479 330 E HA 0.327 4.677 4.350 0.000 0.000 0.193 330 E C 0.906 177.642 176.600 0.227 0.000 1.049 330 E CA -0.192 56.276 56.400 0.113 0.000 0.870 330 E CB -0.287 29.463 29.700 0.084 0.000 0.944 330 E HN 0.539 nan 8.360 nan 0.000 0.492 331 R N 1.729 122.317 120.500 0.146 0.000 2.401 331 R HA 0.354 4.694 4.340 0.000 0.000 0.299 331 R C -0.000 176.401 176.300 0.168 0.000 1.064 331 R CA 0.331 56.502 56.100 0.118 0.000 1.000 331 R CB 0.031 30.365 30.300 0.056 0.000 0.973 331 R HN 0.453 nan 8.270 nan 0.000 0.438 332 K N 2.474 122.919 120.400 0.074 0.000 2.579 332 K HA 0.353 4.674 4.320 0.000 0.000 0.284 332 K C -1.716 174.852 176.600 -0.054 0.000 0.990 332 K CA -1.156 55.125 56.287 -0.010 0.000 0.880 332 K CB 0.831 33.193 32.500 -0.229 0.000 1.488 332 K HN 0.271 nan 8.250 nan 0.000 0.425 333 L N 1.746 122.917 121.223 -0.086 0.000 2.326 333 L HA 0.320 4.660 4.340 0.000 0.000 0.278 333 L C -0.723 176.020 176.870 -0.212 0.000 1.092 333 L CA 0.317 55.029 54.840 -0.212 0.000 0.810 333 L CB 1.040 42.847 42.059 -0.420 0.000 1.153 333 L HN 0.736 nan 8.230 nan 0.000 0.439 334 D N 3.069 123.356 120.400 -0.189 0.000 2.317 334 D HA 0.051 4.691 4.640 0.000 0.000 0.252 334 D C -0.112 176.075 176.300 -0.188 0.000 1.174 334 D CA 0.303 54.242 54.000 -0.101 0.000 0.866 334 D CB 0.511 41.276 40.800 -0.058 0.000 1.127 334 D HN 0.501 nan 8.370 nan 0.000 0.467 335 Y N 1.348 121.630 120.300 -0.031 0.000 2.461 335 Y HA 0.137 4.687 4.550 0.000 0.000 0.277 335 Y C 0.277 176.167 175.900 -0.016 0.000 1.182 335 Y CA -0.348 57.739 58.100 -0.022 0.000 1.276 335 Y CB 0.412 38.856 38.460 -0.026 0.000 1.087 335 Y HN 0.253 nan 8.280 nan 0.000 0.519 336 D N 0.519 120.970 120.400 0.085 0.000 2.255 336 D HA 0.083 4.723 4.640 0.000 0.000 0.249 336 D C 0.164 176.479 176.300 0.024 0.000 1.078 336 D CA 0.119 54.148 54.000 0.050 0.000 0.896 336 D CB 0.524 41.345 40.800 0.034 0.000 1.194 336 D HN 0.094 nan 8.370 nan 0.000 0.429 337 N N 0.868 119.581 118.700 0.022 0.000 2.780 337 N HA -0.190 4.550 4.740 0.000 0.000 0.248 337 N C -0.561 174.956 175.510 0.011 0.000 1.102 337 N CA 0.387 53.445 53.050 0.014 0.000 0.697 337 N CB -1.425 37.072 38.487 0.018 0.000 1.028 337 N HN 0.508 nan 8.380 nan 0.000 0.554 338 I N 1.973 122.552 120.570 0.014 0.000 2.452 338 I HA 0.142 4.312 4.170 0.000 0.000 0.287 338 I C -1.465 174.669 176.117 0.028 0.000 1.079 338 I CA -1.248 60.060 61.300 0.014 0.000 1.387 338 I CB 0.678 38.691 38.000 0.021 0.000 1.404 338 I HN -0.097 nan 8.210 nan 0.000 0.522 339 P HA 0.203 nan 4.420 nan 0.000 0.277 339 P C -0.532 176.808 177.300 0.067 0.000 1.240 339 P CA -0.267 62.858 63.100 0.040 0.000 0.798 339 P CB 1.680 33.404 31.700 0.039 0.000 0.979 340 T N 0.340 114.944 114.554 0.083 0.000 2.883 340 T HA 0.475 4.825 4.350 0.000 0.000 0.301 340 T C -1.388 173.337 174.700 0.042 0.000 1.158 340 T CA -0.505 61.676 62.100 0.134 0.000 1.007 340 T CB 1.107 70.150 68.868 0.292 0.000 1.186 340 T HN 0.090 nan 8.240 nan 0.000 0.499 341 V N 3.131 123.016 119.914 -0.048 0.000 2.555 341 V HA 0.616 4.737 4.120 0.000 0.000 0.302 341 V C -0.362 175.484 176.094 -0.413 0.000 1.038 341 V CA -0.727 61.347 62.300 -0.375 0.000 0.887 341 V CB 1.969 33.312 31.823 -0.801 0.000 0.991 341 V HN 0.752 nan 8.190 nan 0.000 0.434 342 V N 4.647 124.230 119.914 -0.551 0.000 2.370 342 V HA 0.373 4.494 4.120 0.000 0.000 0.279 342 V C -0.268 175.518 176.094 -0.512 0.000 1.029 342 V CA -0.270 61.709 62.300 -0.534 0.000 0.870 342 V CB 1.144 32.505 31.823 -0.771 0.000 0.984 342 V HN 0.746 nan 8.190 nan 0.000 0.451 343 F N 3.934 123.733 119.950 -0.251 0.000 2.733 343 F HA 0.497 5.024 4.527 0.000 0.000 0.344 343 F C 1.245 177.042 175.800 -0.004 0.000 1.179 343 F CA -0.093 57.676 58.000 -0.384 0.000 1.316 343 F CB -0.217 38.309 39.000 -0.791 0.000 1.577 343 F HN 0.591 nan 8.300 nan 0.000 0.591 344 A N -0.346 122.533 122.820 0.098 0.000 2.262 344 A HA 0.566 4.886 4.320 0.000 0.000 0.273 344 A C 0.182 177.949 177.584 0.306 0.000 1.202 344 A CA 0.353 52.471 52.037 0.136 0.000 0.811 344 A CB -0.293 18.697 19.000 -0.016 0.000 1.159 344 A HN 0.670 nan 8.150 nan 0.000 0.505 345 H N 0.341 119.506 119.070 0.159 0.000 2.792 345 H HA 0.651 5.207 4.556 0.000 0.000 0.298 345 H C -2.929 172.436 175.328 0.062 0.000 1.042 345 H CA -1.825 54.297 56.048 0.124 0.000 1.300 345 H CB 0.177 29.939 29.762 0.000 0.000 1.431 345 H HN 0.702 nan 8.280 nan 0.000 0.496 346 P HA 0.287 nan 4.420 nan 0.000 0.276 346 P C -2.881 174.510 177.300 0.151 0.000 1.252 346 P CA -1.720 61.487 63.100 0.178 0.000 0.802 346 P CB 1.579 33.375 31.700 0.161 0.000 1.035 347 P HA 0.263 nan 4.420 nan 0.000 0.276 347 P C -0.783 176.455 177.300 -0.103 0.000 1.261 347 P CA -0.180 62.920 63.100 0.001 0.000 0.800 347 P CB 0.466 32.096 31.700 -0.117 0.000 1.066 348 L N -2.460 118.628 121.223 -0.224 0.000 2.309 348 L HA 0.950 5.290 4.340 0.000 0.000 0.261 348 L C -0.230 176.502 176.870 -0.230 0.000 1.021 348 L CA -0.799 53.923 54.840 -0.196 0.000 0.823 348 L CB 1.727 43.660 42.059 -0.210 0.000 1.366 348 L HN 0.345 nan 8.230 nan 0.000 0.423 349 S N -0.139 115.491 115.700 -0.116 0.000 2.550 349 S HA 0.887 5.357 4.470 0.000 0.000 0.270 349 S C -1.590 173.017 174.600 0.012 0.000 1.145 349 S CA -0.569 57.585 58.200 -0.076 0.000 0.852 349 S CB 1.489 64.629 63.200 -0.100 0.000 1.119 349 S HN 1.044 nan 8.310 nan 0.000 0.465 350 K N 0.195 120.618 120.400 0.037 0.000 2.556 350 K HA 0.830 5.150 4.320 0.000 0.000 0.274 350 K C -1.823 174.745 176.600 -0.053 0.000 0.966 350 K CA -0.854 55.415 56.287 -0.031 0.000 0.865 350 K CB 1.528 34.093 32.500 0.108 0.000 1.444 350 K HN 0.612 nan 8.250 nan 0.000 0.433 351 V N 0.942 120.771 119.914 -0.142 0.000 2.733 351 V HA 0.824 4.944 4.120 0.000 0.000 0.306 351 V C 0.044 176.069 176.094 -0.116 0.000 1.084 351 V CA 0.920 63.178 62.300 -0.071 0.000 0.905 351 V CB 0.765 32.585 31.823 -0.005 0.000 1.010 351 V HN 1.545 nan 8.190 nan 0.000 0.424 352 G N 5.178 113.946 108.800 -0.052 0.000 2.527 352 G HA2 -0.128 3.832 3.960 0.000 0.000 0.227 352 G HA3 -0.128 3.832 3.960 0.000 0.000 0.227 352 G C -0.839 174.064 174.900 0.005 0.000 1.291 352 G CA -0.175 44.908 45.100 -0.028 0.000 0.904 352 G HN 1.282 nan 8.290 nan 0.000 0.577 353 L N 1.398 122.649 121.223 0.047 0.000 2.312 353 L HA 0.561 4.901 4.340 0.000 0.000 0.281 353 L C 1.486 178.485 176.870 0.215 0.000 1.070 353 L CA -0.132 54.756 54.840 0.080 0.000 0.805 353 L CB 1.618 43.698 42.059 0.035 0.000 1.174 353 L HN 0.993 nan 8.230 nan 0.000 0.434 354 S N 0.711 116.455 115.700 0.073 0.000 2.589 354 S HA 0.014 4.484 4.470 0.000 0.000 0.265 354 S C 0.927 175.460 174.600 -0.112 0.000 1.342 354 S CA -0.267 57.831 58.200 -0.169 0.000 1.005 354 S CB 1.131 64.192 63.200 -0.231 0.000 0.909 354 S HN 0.796 nan 8.310 nan 0.000 0.555 355 E N 1.111 121.208 120.200 -0.172 0.000 2.051 355 E HA -0.087 4.263 4.350 0.000 0.000 0.192 355 E C -0.881 175.668 176.600 -0.084 0.000 0.991 355 E CA 1.341 57.683 56.400 -0.097 0.000 0.799 355 E CB -1.114 28.526 29.700 -0.101 0.000 0.748 355 E HN 0.615 nan 8.360 nan 0.000 0.449 356 P HA -0.112 nan 4.420 nan 0.000 0.219 356 P C 0.522 177.776 177.300 -0.077 0.000 1.150 356 P CA 1.243 64.287 63.100 -0.093 0.000 0.814 356 P CB 0.028 31.653 31.700 -0.125 0.000 0.787 357 E N -0.188 119.961 120.200 -0.084 0.000 2.072 357 E HA -0.121 4.229 4.350 0.000 0.000 0.191 357 E C 2.135 178.714 176.600 -0.035 0.000 0.985 357 E CA 1.166 57.530 56.400 -0.059 0.000 0.801 357 E CB -0.575 29.089 29.700 -0.060 0.000 0.750 357 E HN 0.133 nan 8.360 nan 0.000 0.452 358 A N 1.516 124.319 122.820 -0.028 0.000 1.933 358 A HA -0.178 4.143 4.320 0.000 0.000 0.218 358 A C 2.060 179.633 177.584 -0.018 0.000 1.175 358 A CA 1.106 53.134 52.037 -0.014 0.000 0.628 358 A CB -0.267 18.732 19.000 -0.003 0.000 0.814 358 A HN 0.010 nan 8.150 nan 0.000 0.444 359 R N -0.303 120.181 120.500 -0.027 0.000 2.081 359 R HA -0.126 4.214 4.340 0.000 0.000 0.235 359 R C 2.080 178.367 176.300 -0.020 0.000 1.131 359 R CA 1.680 57.765 56.100 -0.025 0.000 0.960 359 R CB -0.713 29.568 30.300 -0.031 0.000 0.856 359 R HN 0.747 nan 8.270 nan 0.000 0.436 360 E N 0.983 121.169 120.200 -0.023 0.000 2.051 360 E HA -0.146 4.204 4.350 0.000 0.000 0.192 360 E C 1.849 178.442 176.600 -0.013 0.000 0.991 360 E CA 1.546 57.935 56.400 -0.018 0.000 0.799 360 E CB 0.014 29.701 29.700 -0.021 0.000 0.748 360 E HN 0.242 nan 8.360 nan 0.000 0.449 361 R N -0.858 119.634 120.500 -0.013 0.000 2.127 361 R HA 0.123 4.463 4.340 0.000 0.000 0.217 361 R C 0.048 176.344 176.300 -0.006 0.000 1.074 361 R CA 0.206 56.301 56.100 -0.008 0.000 0.991 361 R CB 0.076 30.372 30.300 -0.007 0.000 0.895 361 R HN 0.105 nan 8.270 nan 0.000 0.450 362 L N -1.119 120.100 121.223 -0.007 0.000 2.298 362 L HA 0.445 4.785 4.340 0.000 0.000 0.268 362 L C 1.131 177.996 176.870 -0.008 0.000 1.010 362 L CA -0.615 54.222 54.840 -0.005 0.000 0.812 362 L CB 0.459 42.516 42.059 -0.004 0.000 1.331 362 L HN 0.027 nan 8.230 nan 0.000 0.450 363 G N -0.658 108.138 108.800 -0.007 0.000 2.468 363 G HA2 0.203 4.163 3.960 0.000 0.000 0.264 363 G HA3 0.203 4.163 3.960 0.000 0.000 0.264 363 G C -0.708 174.185 174.900 -0.012 0.000 1.460 363 G CA -0.316 44.779 45.100 -0.008 0.000 1.060 363 G HN 0.697 nan 8.290 nan 0.000 0.543 364 D N 0.244 120.636 120.400 -0.013 0.000 2.470 364 D HA 0.131 4.771 4.640 0.000 0.000 0.226 364 D C 0.929 177.220 176.300 -0.014 0.000 1.196 364 D CA -0.403 53.587 54.000 -0.016 0.000 0.979 364 D CB 0.849 41.637 40.800 -0.019 0.000 1.059 364 D HN 0.328 nan 8.370 nan 0.000 0.515 365 V N -1.336 118.570 119.914 -0.013 0.000 3.166 365 V HA 0.272 4.392 4.120 0.000 0.000 0.332 365 V C -0.235 175.852 176.094 -0.011 0.000 1.434 365 V CA -0.603 61.691 62.300 -0.010 0.000 1.121 365 V CB -0.096 31.723 31.823 -0.005 0.000 1.062 365 V HN 0.117 nan 8.190 nan 0.000 0.489 366 L N 1.973 123.185 121.223 -0.019 0.000 2.275 366 L HA 0.666 5.006 4.340 0.000 0.000 0.288 366 L C 0.409 177.255 176.870 -0.040 0.000 1.046 366 L CA 0.600 55.428 54.840 -0.022 0.000 0.805 366 L CB 1.300 43.344 42.059 -0.025 0.000 1.193 366 L HN 0.262 nan 8.230 nan 0.000 0.426 367 T N 3.449 117.983 114.554 -0.033 0.000 2.756 367 T HA 0.581 4.931 4.350 0.000 0.000 0.290 367 T C -0.254 174.382 174.700 -0.107 0.000 0.985 367 T CA -0.440 61.600 62.100 -0.099 0.000 0.955 367 T CB 1.094 69.931 68.868 -0.052 0.000 0.930 367 T HN 0.184 nan 8.240 nan 0.000 0.451 368 V N 4.559 124.347 119.914 -0.210 0.000 2.417 368 V HA 0.486 4.606 4.120 0.000 0.000 0.291 368 V C -1.068 174.882 176.094 -0.241 0.000 1.024 368 V CA -0.962 61.271 62.300 -0.113 0.000 0.861 368 V CB 0.844 32.627 31.823 -0.067 0.000 0.985 368 V HN 0.808 nan 8.190 nan 0.000 0.436 369 Y N 3.152 123.444 120.300 -0.014 0.000 2.429 369 Y HA 0.697 5.247 4.550 0.000 0.000 0.342 369 Y C 0.398 176.306 175.900 0.012 0.000 1.004 369 Y CA -0.652 57.447 58.100 -0.002 0.000 1.075 369 Y CB 1.942 40.397 38.460 -0.008 0.000 1.214 369 Y HN 0.776 nan 8.280 nan 0.000 0.455 370 E N 0.172 120.468 120.200 0.160 0.000 2.430 370 E HA 0.730 5.080 4.350 0.000 0.000 0.279 370 E C -1.697 174.980 176.600 0.128 0.000 1.003 370 E CA -1.084 55.391 56.400 0.124 0.000 0.801 370 E CB 2.671 32.415 29.700 0.073 0.000 1.313 370 E HN 0.476 nan 8.360 nan 0.000 0.459 371 T N -0.079 114.561 114.554 0.143 0.000 2.853 371 T HA 0.536 4.886 4.350 0.000 0.000 0.311 371 T C -1.611 173.210 174.700 0.203 0.000 1.307 371 T CA -0.453 61.755 62.100 0.180 0.000 1.019 371 T CB 1.877 70.874 68.868 0.214 0.000 1.264 371 T HN 0.455 nan 8.240 nan 0.000 0.497 372 S N 1.965 117.795 115.700 0.218 0.000 2.541 372 S HA 0.947 5.417 4.470 0.000 0.000 0.280 372 S C -1.492 173.282 174.600 0.290 0.000 1.112 372 S CA -0.703 57.587 58.200 0.150 0.000 0.925 372 S CB 1.101 64.334 63.200 0.055 0.000 1.067 372 S HN 0.745 nan 8.310 nan 0.000 0.479 373 F N -1.597 118.385 119.950 0.053 0.000 2.807 373 F HA 0.665 5.192 4.527 0.000 0.000 0.316 373 F C -1.090 174.758 175.800 0.080 0.000 1.162 373 F CA -0.927 57.111 58.000 0.063 0.000 0.910 373 F CB 0.701 39.742 39.000 0.068 0.000 1.314 373 F HN 0.309 nan 8.300 nan 0.000 0.454 374 T N 3.523 118.235 114.554 0.263 0.000 2.743 374 T HA 0.505 4.855 4.350 0.000 0.000 0.292 374 T C -2.573 172.348 174.700 0.368 0.000 0.972 374 T CA -1.063 61.153 62.100 0.193 0.000 0.967 374 T CB 1.082 70.051 68.868 0.169 0.000 0.926 374 T HN 0.465 nan 8.240 nan 0.000 0.459 375 P HA 0.166 nan 4.420 nan 0.000 0.274 375 P C 0.898 178.358 177.300 0.267 0.000 1.246 375 P CA -0.581 62.755 63.100 0.393 0.000 0.795 375 P CB 0.804 32.682 31.700 0.297 0.000 1.006 376 M N 0.492 120.208 119.600 0.194 0.000 2.446 376 M HA -0.174 4.306 4.480 0.000 0.000 0.263 376 M C 2.035 178.404 176.300 0.114 0.000 1.066 376 M CA 1.352 56.738 55.300 0.142 0.000 1.087 376 M CB -0.268 32.389 32.600 0.094 0.000 1.406 376 M HN 0.176 nan 8.290 nan 0.000 0.459 377 R N 0.324 120.806 120.500 -0.030 0.000 2.139 377 R HA -0.196 4.145 4.340 0.000 0.000 0.243 377 R C 0.466 176.588 176.300 -0.297 0.000 1.145 377 R CA 2.083 58.004 56.100 -0.298 0.000 0.976 377 R CB -0.871 29.095 30.300 -0.557 0.000 0.866 377 R HN 0.589 nan 8.270 nan 0.000 0.449 378 Y N -0.807 119.630 120.300 0.228 0.000 2.607 378 Y HA 0.453 5.003 4.550 0.000 0.000 0.266 378 Y C 1.739 177.732 175.900 0.155 0.000 1.178 378 Y CA -0.032 58.203 58.100 0.224 0.000 1.226 378 Y CB 0.001 38.533 38.460 0.121 0.000 1.144 378 Y HN 0.139 nan 8.280 nan 0.000 0.528 379 A N 0.790 123.761 122.820 0.251 0.000 1.903 379 A HA -0.193 4.127 4.320 0.000 0.000 0.219 379 A C 1.667 179.159 177.584 -0.154 0.000 1.191 379 A CA 1.739 53.812 52.037 0.060 0.000 0.638 379 A CB -0.659 18.381 19.000 0.067 0.000 0.823 379 A HN 0.525 nan 8.150 nan 0.000 0.451 380 L N -1.037 119.872 121.223 -0.523 0.000 2.741 380 L HA 0.198 4.538 4.340 0.000 0.000 0.237 380 L C -0.333 176.314 176.870 -0.370 0.000 1.178 380 L CA -0.301 54.132 54.840 -0.678 0.000 0.973 380 L CB -0.744 40.579 42.059 -1.227 0.000 1.255 380 L HN 0.340 nan 8.230 nan 0.000 0.498 381 N N -0.319 118.329 118.700 -0.087 0.000 2.472 381 N HA 0.375 5.115 4.740 0.000 0.000 0.289 381 N C 1.158 176.640 175.510 -0.047 0.000 1.156 381 N CA 0.358 53.429 53.050 0.036 0.000 0.940 381 N CB 1.116 39.746 38.487 0.238 0.000 1.200 381 N HN 0.068 nan 8.380 nan 0.000 0.511 382 E N 0.253 120.386 120.200 -0.111 0.000 2.016 382 E HA -0.089 4.261 4.350 0.000 0.000 0.190 382 E C 0.107 176.390 176.600 -0.528 0.000 0.985 382 E CA 1.240 57.430 56.400 -0.350 0.000 0.802 382 E CB -0.393 29.071 29.700 -0.394 0.000 0.762 382 E HN 0.627 nan 8.360 nan 0.000 0.448 383 H N -0.684 118.379 119.070 -0.012 0.000 2.439 383 H HA 0.464 5.021 4.556 0.000 0.000 0.230 383 H C 0.266 175.518 175.328 -0.127 0.000 1.420 383 H CA -0.252 55.768 56.048 -0.047 0.000 1.305 383 H CB 0.189 29.925 29.762 -0.044 0.000 1.667 383 H HN 0.405 nan 8.280 nan 0.000 0.515 384 G N 2.363 111.099 108.800 -0.107 0.000 2.594 384 G HA2 0.158 4.118 3.960 0.000 0.000 0.243 384 G HA3 0.158 4.118 3.960 0.000 0.000 0.243 384 G C -2.087 172.545 174.900 -0.446 0.000 1.229 384 G CA -0.755 44.025 45.100 -0.534 0.000 0.843 384 G HN 0.157 nan 8.290 nan 0.000 0.578 385 P HA 0.169 nan 4.420 nan 0.000 0.271 385 P C -0.416 176.761 177.300 -0.206 0.000 1.216 385 P CA -0.038 62.881 63.100 -0.300 0.000 0.776 385 P CB 1.066 32.611 31.700 -0.258 0.000 0.881 386 K N 1.386 121.706 120.400 -0.134 0.000 2.205 386 K HA 0.279 4.599 4.320 0.000 0.000 0.279 386 K C 0.353 176.823 176.600 -0.218 0.000 1.027 386 K CA -0.295 55.907 56.287 -0.142 0.000 0.932 386 K CB 0.553 33.000 32.500 -0.089 0.000 1.032 386 K HN 0.401 nan 8.250 nan 0.000 0.466 387 T N 1.544 115.843 114.554 -0.425 0.000 2.913 387 T HA 0.356 4.706 4.350 0.000 0.000 0.297 387 T C -0.326 174.130 174.700 -0.406 0.000 1.029 387 T CA -0.433 61.367 62.100 -0.498 0.000 1.104 387 T CB 1.131 69.444 68.868 -0.925 0.000 0.964 387 T HN 0.649 nan 8.240 nan 0.000 0.532 388 A N 3.187 125.889 122.820 -0.197 0.000 2.414 388 A HA 0.841 5.162 4.320 0.000 0.000 0.306 388 A C -0.787 176.798 177.584 0.001 0.000 1.054 388 A CA -0.832 51.163 52.037 -0.070 0.000 0.724 388 A CB 1.213 20.188 19.000 -0.043 0.000 1.267 388 A HN 0.796 nan 8.150 nan 0.000 0.418 389 M N 1.546 121.190 119.600 0.073 0.000 2.446 389 M HA 0.490 4.971 4.480 0.000 0.000 0.294 389 M C -0.641 175.722 176.300 0.105 0.000 1.158 389 M CA -0.333 55.026 55.300 0.097 0.000 0.899 389 M CB 2.769 35.452 32.600 0.138 0.000 1.687 389 M HN 0.703 nan 8.290 nan 0.000 0.455 390 K N 2.985 123.458 120.400 0.123 0.000 2.443 390 K HA 0.627 4.947 4.320 0.000 0.000 0.252 390 K C -2.016 174.677 176.600 0.155 0.000 0.933 390 K CA -0.554 55.815 56.287 0.138 0.000 0.792 390 K CB 1.872 34.435 32.500 0.105 0.000 1.185 390 K HN 0.765 nan 8.250 nan 0.000 0.425 391 L N 4.874 126.174 121.223 0.129 0.000 2.276 391 L HA 0.376 4.716 4.340 0.000 0.000 0.286 391 L C -0.816 176.125 176.870 0.118 0.000 1.024 391 L CA -1.065 53.815 54.840 0.066 0.000 0.826 391 L CB 1.740 43.780 42.059 -0.031 0.000 1.211 391 L HN 0.417 nan 8.230 nan 0.000 0.422 392 V N 3.502 123.471 119.914 0.091 0.000 2.348 392 V HA 0.274 4.394 4.120 0.000 0.000 0.270 392 V C 0.010 176.120 176.094 0.027 0.000 1.037 392 V CA -0.385 61.960 62.300 0.076 0.000 0.872 392 V CB 1.135 33.020 31.823 0.103 0.000 1.002 392 V HN 0.793 nan 8.190 nan 0.000 0.464 393 C N 4.095 123.422 119.300 0.044 0.000 2.529 393 C HA 0.977 5.437 4.460 0.000 0.000 0.329 393 C C 0.474 175.475 174.990 0.019 0.000 1.194 393 C CA -0.635 58.396 59.018 0.022 0.000 1.779 393 C CB 1.288 29.076 27.740 0.081 0.000 2.322 393 C HN 0.982 nan 8.230 nan 0.000 0.500 394 A N 1.516 124.340 122.820 0.007 0.000 2.475 394 A HA 0.950 5.270 4.320 0.000 0.000 0.301 394 A C -0.131 177.457 177.584 0.006 0.000 1.059 394 A CA 0.465 52.505 52.037 0.005 0.000 0.710 394 A CB 0.926 19.927 19.000 0.001 0.000 1.288 394 A HN 2.580 nan 8.150 nan 0.000 0.408 395 G N 1.839 110.642 108.800 0.005 0.000 2.795 395 G HA2 -0.045 3.915 3.960 0.000 0.000 0.664 395 G HA3 -0.045 3.915 3.960 0.000 0.000 0.664 395 G C -1.326 173.580 174.900 0.010 0.000 1.381 395 G CA -0.103 45.001 45.100 0.006 0.000 0.853 395 G HN 0.780 nan 8.290 nan 0.000 0.545 396 P HA 0.039 nan 4.420 nan 0.000 0.219 396 P C 1.422 178.732 177.300 0.018 0.000 1.146 396 P CA 2.594 65.702 63.100 0.013 0.000 0.808 396 P CB -0.152 31.554 31.700 0.010 0.000 0.779 397 E N -0.128 120.082 120.200 0.015 0.000 2.489 397 E HA -0.033 4.317 4.350 0.000 0.000 0.193 397 E C 0.778 177.387 176.600 0.015 0.000 1.057 397 E CA -0.032 56.377 56.400 0.016 0.000 0.866 397 E CB -1.018 28.690 29.700 0.013 0.000 0.916 397 E HN 0.384 nan 8.360 nan 0.000 0.500 398 Q N -0.335 119.477 119.800 0.019 0.000 2.439 398 Q HA -0.218 4.123 4.340 0.000 0.000 0.325 398 Q C 0.305 176.294 176.000 -0.019 0.000 1.372 398 Q CA 0.634 56.449 55.803 0.019 0.000 0.909 398 Q CB -1.524 27.248 28.738 0.057 0.000 1.167 398 Q HN 0.650 nan 8.270 nan 0.000 0.418 399 R N 0.877 121.368 120.500 -0.015 0.000 2.522 399 R HA 0.191 4.531 4.340 0.000 0.000 0.284 399 R C -0.016 176.250 176.300 -0.057 0.000 1.032 399 R CA 0.037 56.122 56.100 -0.025 0.000 1.049 399 R CB 0.749 31.047 30.300 -0.004 0.000 0.956 399 R HN 0.187 nan 8.270 nan 0.000 0.422 400 V N 7.301 127.150 119.914 -0.108 0.000 2.415 400 V HA 0.022 4.142 4.120 0.000 0.000 0.267 400 V C 0.998 177.053 176.094 -0.065 0.000 1.042 400 V CA 0.309 62.507 62.300 -0.170 0.000 1.000 400 V CB 1.075 32.670 31.823 -0.381 0.000 1.015 400 V HN 0.734 nan 8.190 nan 0.000 0.478 401 V N 4.202 124.091 119.914 -0.041 0.000 3.661 401 V HA 0.671 4.791 4.120 0.000 0.000 0.271 401 V C 0.753 176.846 176.094 -0.001 0.000 1.315 401 V CA 0.803 63.098 62.300 -0.008 0.000 1.072 401 V CB -0.065 31.760 31.823 0.003 0.000 0.830 401 V HN 0.993 nan 8.190 nan 0.000 0.443 402 G N -0.246 108.547 108.800 -0.011 0.000 2.753 402 G HA2 0.550 4.510 3.960 0.000 0.000 0.295 402 G HA3 0.550 4.510 3.960 0.000 0.000 0.295 402 G C -1.800 172.978 174.900 -0.203 0.000 1.437 402 G CA -0.014 45.053 45.100 -0.054 0.000 1.094 402 G HN 0.807 nan 8.290 nan 0.000 0.540 403 V N 3.111 122.753 119.914 -0.454 0.000 2.487 403 V HA 0.777 4.898 4.120 0.000 0.000 0.298 403 V C -1.239 174.454 176.094 -0.667 0.000 1.028 403 V CA -0.788 61.274 62.300 -0.398 0.000 0.860 403 V CB 1.478 33.198 31.823 -0.173 0.000 0.991 403 V HN 0.812 nan 8.190 nan 0.000 0.427 404 H N 4.878 123.931 119.070 -0.029 0.000 2.689 404 H HA 0.723 5.279 4.556 0.000 0.000 0.346 404 H C -1.079 174.235 175.328 -0.023 0.000 1.037 404 H CA -0.433 55.609 56.048 -0.010 0.000 1.234 404 H CB 2.065 31.830 29.762 0.005 0.000 1.572 404 H HN 0.656 nan 8.280 nan 0.000 0.524 405 V N 5.203 125.150 119.914 0.056 0.000 2.851 405 V HA 0.524 4.645 4.120 0.000 0.000 0.307 405 V C -1.310 174.776 176.094 -0.013 0.000 1.129 405 V CA -0.680 61.628 62.300 0.013 0.000 0.932 405 V CB 2.480 34.295 31.823 -0.014 0.000 1.024 405 V HN 0.761 nan 8.190 nan 0.000 0.426 406 I N 5.971 126.522 120.570 -0.031 0.000 2.533 406 I HA 0.948 5.118 4.170 0.000 0.000 0.290 406 I C -0.128 175.952 176.117 -0.062 0.000 1.056 406 I CA 0.642 61.908 61.300 -0.055 0.000 1.057 406 I CB 1.734 39.693 38.000 -0.069 0.000 1.240 406 I HN 1.165 nan 8.210 nan 0.000 0.423 407 G N 4.649 113.433 108.800 -0.026 0.000 2.372 407 G HA2 -0.003 3.957 3.960 0.000 0.000 0.301 407 G HA3 -0.003 3.957 3.960 0.000 0.000 0.301 407 G C -1.631 173.319 174.900 0.082 0.000 1.305 407 G CA -0.763 44.337 45.100 0.001 0.000 0.949 407 G HN 0.818 nan 8.290 nan 0.000 0.562 408 D N -0.264 120.226 120.400 0.150 0.000 2.533 408 D HA 0.439 5.079 4.640 0.000 0.000 0.236 408 D C 1.586 177.971 176.300 0.143 0.000 1.137 408 D CA 2.534 56.643 54.000 0.183 0.000 0.867 408 D CB 0.236 41.141 40.800 0.176 0.000 1.170 408 D HN 2.036 nan 8.370 nan 0.000 0.474 409 G N 2.540 111.436 108.800 0.159 0.000 2.179 409 G HA2 -0.352 3.608 3.960 0.000 0.000 0.260 409 G HA3 -0.352 3.608 3.960 0.000 0.000 0.260 409 G C 1.178 176.136 174.900 0.096 0.000 0.977 409 G CA 0.582 45.761 45.100 0.132 0.000 0.641 409 G HN 0.931 nan 8.290 nan 0.000 0.533 410 A N 1.180 124.042 122.820 0.069 0.000 2.070 410 A HA 0.058 4.378 4.320 0.000 0.000 0.220 410 A C 2.081 179.635 177.584 -0.050 0.000 1.159 410 A CA 2.156 54.199 52.037 0.009 0.000 0.656 410 A CB -0.403 18.583 19.000 -0.024 0.000 0.800 410 A HN 0.838 nan 8.150 nan 0.000 0.453 411 D N -0.657 119.702 120.400 -0.067 0.000 2.312 411 D HA -0.117 4.524 4.640 0.000 0.000 0.211 411 D C 0.743 177.024 176.300 -0.032 0.000 0.964 411 D CA 0.906 54.809 54.000 -0.162 0.000 0.877 411 D CB -0.171 40.516 40.800 -0.187 0.000 0.924 411 D HN 0.432 nan 8.370 nan 0.000 0.515 412 E N -0.619 119.601 120.200 0.034 0.000 2.583 412 E HA 0.179 4.529 4.350 0.000 0.000 0.213 412 E C 1.464 178.107 176.600 0.073 0.000 0.989 412 E CA -0.178 56.259 56.400 0.061 0.000 0.991 412 E CB 0.604 30.353 29.700 0.082 0.000 1.040 412 E HN 0.318 nan 8.360 nan 0.000 0.481 413 M N -0.112 119.537 119.600 0.082 0.000 2.357 413 M HA -0.001 4.479 4.480 0.000 0.000 0.266 413 M C 0.944 177.388 176.300 0.240 0.000 1.095 413 M CA 0.947 56.334 55.300 0.146 0.000 1.156 413 M CB 0.384 33.058 32.600 0.124 0.000 1.365 413 M HN 0.033 nan 8.290 nan 0.000 0.447 414 L N -0.237 121.090 121.223 0.174 0.000 2.616 414 L HA 0.106 4.446 4.340 0.000 0.000 0.229 414 L C 1.978 178.956 176.870 0.181 0.000 1.110 414 L CA 0.766 55.750 54.840 0.240 0.000 0.884 414 L CB -0.507 41.610 42.059 0.096 0.000 1.115 414 L HN 0.270 nan 8.230 nan 0.000 0.481 415 Q N 0.255 120.114 119.800 0.100 0.000 2.077 415 Q HA -0.159 4.181 4.340 0.000 0.000 0.206 415 Q C 2.167 178.182 176.000 0.025 0.000 0.989 415 Q CA 2.276 58.111 55.803 0.054 0.000 0.853 415 Q CB -0.620 28.138 28.738 0.033 0.000 0.907 415 Q HN 0.409 nan 8.270 nan 0.000 0.418 416 G N -1.179 107.605 108.800 -0.026 0.000 2.408 416 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 416 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 416 G C 1.095 175.882 174.900 -0.189 0.000 1.150 416 G CA 0.671 45.683 45.100 -0.146 0.000 0.776 416 G HN 0.420 nan 8.290 nan 0.000 0.542 417 F N 1.675 121.590 119.950 -0.059 0.000 2.269 417 F HA 0.032 4.559 4.527 0.000 0.000 0.301 417 F C 2.974 178.784 175.800 0.016 0.000 1.082 417 F CA 0.772 58.744 58.000 -0.046 0.000 1.360 417 F CB 0.013 39.005 39.000 -0.012 0.000 1.041 417 F HN 0.240 nan 8.300 nan 0.000 0.512 418 A N -0.165 122.754 122.820 0.166 0.000 1.930 418 A HA -0.101 4.219 4.320 0.000 0.000 0.217 418 A C 2.306 179.925 177.584 0.059 0.000 1.175 418 A CA 1.656 53.752 52.037 0.099 0.000 0.627 418 A CB -1.102 17.936 19.000 0.064 0.000 0.815 418 A HN 0.162 nan 8.150 nan 0.000 0.443 419 V N 0.000 119.928 119.914 0.023 0.000 2.261 419 V HA -0.266 3.854 4.120 0.000 0.000 0.246 419 V C 3.063 179.164 176.094 0.013 0.000 1.047 419 V CA 2.019 64.318 62.300 -0.001 0.000 1.015 419 V CB -1.407 30.394 31.823 -0.036 0.000 0.642 419 V HN 0.602 nan 8.190 nan 0.000 0.446 420 A N -0.140 122.686 122.820 0.009 0.000 1.883 420 A HA -0.174 4.146 4.320 0.000 0.000 0.217 420 A C 2.404 180.067 177.584 0.131 0.000 1.186 420 A CA 2.187 54.254 52.037 0.049 0.000 0.624 420 A CB -0.819 18.184 19.000 0.005 0.000 0.822 420 A HN 0.330 nan 8.150 nan 0.000 0.444 421 V N 0.413 120.431 119.914 0.174 0.000 2.392 421 V HA -0.241 3.879 4.120 0.000 0.000 0.249 421 V C 2.458 178.601 176.094 0.081 0.000 1.059 421 V CA 2.147 64.537 62.300 0.149 0.000 1.051 421 V CB -0.578 31.331 31.823 0.143 0.000 0.658 421 V HN 0.438 nan 8.190 nan 0.000 0.455 422 K N -0.581 119.855 120.400 0.060 0.000 2.283 422 K HA 0.028 4.348 4.320 0.000 0.000 0.202 422 K C 1.823 178.442 176.600 0.032 0.000 1.048 422 K CA 1.131 57.439 56.287 0.035 0.000 0.948 422 K CB -0.188 32.324 32.500 0.020 0.000 0.742 422 K HN 0.463 nan 8.250 nan 0.000 0.458 423 M N -0.825 118.799 119.600 0.040 0.000 2.561 423 M HA 0.062 4.542 4.480 0.000 0.000 0.238 423 M C 0.653 176.978 176.300 0.042 0.000 1.131 423 M CA 0.506 55.826 55.300 0.034 0.000 1.046 423 M CB 0.550 33.167 32.600 0.028 0.000 1.532 423 M HN 0.252 nan 8.290 nan 0.000 0.497 424 G N 1.315 110.146 108.800 0.053 0.000 2.142 424 G HA2 -0.156 3.804 3.960 0.000 0.000 0.225 424 G HA3 -0.156 3.804 3.960 0.000 0.000 0.225 424 G C 0.146 175.085 174.900 0.065 0.000 1.015 424 G CA -0.094 45.035 45.100 0.049 0.000 0.716 424 G HN 0.709 nan 8.290 nan 0.000 0.508 425 A N 0.169 123.055 122.820 0.110 0.000 2.587 425 A HA 0.543 4.863 4.320 0.000 0.000 0.233 425 A C 1.217 178.857 177.584 0.092 0.000 1.049 425 A CA 1.652 53.787 52.037 0.165 0.000 0.754 425 A CB 0.100 19.319 19.000 0.364 0.000 0.977 425 A HN 1.991 nan 8.150 nan 0.000 0.509 426 T N -0.260 114.342 114.554 0.079 0.000 2.910 426 T HA 0.438 4.788 4.350 0.000 0.000 0.279 426 T C 1.154 175.827 174.700 -0.046 0.000 0.989 426 T CA -0.678 61.422 62.100 -0.001 0.000 0.968 426 T CB 0.966 69.843 68.868 0.014 0.000 1.135 426 T HN 0.481 nan 8.240 nan 0.000 0.562 427 K N 0.404 120.724 120.400 -0.133 0.000 2.063 427 K HA -0.084 4.236 4.320 0.000 0.000 0.208 427 K C 2.470 179.064 176.600 -0.009 0.000 1.048 427 K CA 1.813 57.993 56.287 -0.179 0.000 0.928 427 K CB -1.267 31.114 32.500 -0.198 0.000 0.713 427 K HN 0.766 nan 8.250 nan 0.000 0.442 428 A N 1.809 124.639 122.820 0.016 0.000 1.917 428 A HA -0.214 4.106 4.320 0.000 0.000 0.219 428 A C 1.832 179.469 177.584 0.088 0.000 1.182 428 A CA 2.138 54.201 52.037 0.044 0.000 0.633 428 A CB -0.494 18.525 19.000 0.033 0.000 0.819 428 A HN 0.340 nan 8.150 nan 0.000 0.448 429 D N -0.973 119.505 120.400 0.130 0.000 2.117 429 D HA -0.132 4.508 4.640 0.000 0.000 0.197 429 D C 1.659 178.086 176.300 0.212 0.000 0.987 429 D CA 1.145 55.239 54.000 0.156 0.000 0.829 429 D CB -0.395 40.514 40.800 0.182 0.000 0.961 429 D HN 0.427 nan 8.370 nan 0.000 0.460 430 F N 1.864 121.821 119.950 0.011 0.000 2.051 430 F HA -0.141 4.386 4.527 0.000 0.000 0.296 430 F C 2.225 178.030 175.800 0.008 0.000 1.122 430 F CA 1.074 59.094 58.000 0.034 0.000 1.201 430 F CB -0.645 38.372 39.000 0.028 0.000 0.978 430 F HN -0.128 nan 8.300 nan 0.000 0.472 431 D N -0.432 120.077 120.400 0.182 0.000 2.218 431 D HA -0.131 4.509 4.640 0.000 0.000 0.204 431 D C 1.598 177.927 176.300 0.047 0.000 0.976 431 D CA 0.883 54.929 54.000 0.077 0.000 0.853 431 D CB -0.501 40.317 40.800 0.030 0.000 0.939 431 D HN 0.243 nan 8.370 nan 0.000 0.481 432 N N -0.140 118.589 118.700 0.048 0.000 2.467 432 N HA -0.023 4.717 4.740 0.000 0.000 0.184 432 N C -0.098 175.415 175.510 0.006 0.000 1.106 432 N CA 0.322 53.386 53.050 0.023 0.000 0.892 432 N CB 0.178 38.679 38.487 0.023 0.000 0.969 432 N HN 0.040 nan 8.380 nan 0.000 0.454 433 T N 1.311 115.865 114.554 0.000 0.000 2.794 433 T HA 0.239 4.589 4.350 0.000 0.000 0.296 433 T C 0.579 175.266 174.700 -0.023 0.000 0.949 433 T CA -0.444 61.636 62.100 -0.034 0.000 1.101 433 T CB 1.700 70.513 68.868 -0.091 0.000 0.905 433 T HN -0.226 nan 8.240 nan 0.000 0.516 434 V N 3.243 123.142 119.914 -0.025 0.000 2.673 434 V HA 0.291 4.411 4.120 0.000 0.000 0.303 434 V C 1.025 177.111 176.094 -0.012 0.000 1.046 434 V CA -0.737 61.554 62.300 -0.015 0.000 1.126 434 V CB 0.112 31.927 31.823 -0.015 0.000 0.934 434 V HN 1.089 nan 8.190 nan 0.000 0.487 435 A N 6.054 128.876 122.820 0.003 0.000 2.445 435 A HA 0.472 4.792 4.320 0.000 0.000 0.242 435 A C -0.078 177.527 177.584 0.035 0.000 1.075 435 A CA -0.255 51.796 52.037 0.023 0.000 0.777 435 A CB -0.080 18.935 19.000 0.026 0.000 1.013 435 A HN 0.756 nan 8.150 nan 0.000 0.493 436 I N 1.773 122.370 120.570 0.045 0.000 2.371 436 I HA 0.252 4.422 4.170 0.000 0.000 0.290 436 I C 0.100 176.284 176.117 0.112 0.000 1.028 436 I CA 0.113 61.447 61.300 0.058 0.000 1.345 436 I CB 0.730 38.750 38.000 0.033 0.000 1.407 436 I HN 0.828 nan 8.210 nan 0.000 0.501 437 H N 7.169 126.239 119.070 0.000 0.000 2.717 437 H HA 0.604 5.160 4.556 0.000 0.000 0.366 437 H C -2.530 172.802 175.328 0.006 0.000 1.132 437 H CA -1.683 54.365 56.048 0.001 0.000 1.180 437 H CB 1.640 31.398 29.762 -0.005 0.000 1.678 437 H HN 0.327 nan 8.280 nan 0.000 0.537 438 P HA 0.612 nan 4.420 nan 0.000 0.290 438 P C -0.589 176.607 177.300 -0.173 0.000 1.276 438 P CA -0.492 62.226 63.100 -0.636 0.000 0.808 438 P CB 1.919 33.241 31.700 -0.630 0.000 0.966 439 G N -0.463 108.308 108.800 -0.048 0.000 2.489 439 G HA2 0.326 4.287 3.960 0.000 0.000 0.305 439 G HA3 0.326 4.287 3.960 0.000 0.000 0.305 439 G C 0.154 175.106 174.900 0.086 0.000 1.311 439 G CA -0.372 44.747 45.100 0.031 0.000 0.813 439 G HN 0.237 nan 8.290 nan 0.000 0.480 440 S N -0.390 115.403 115.700 0.155 0.000 2.421 440 S HA 0.178 4.648 4.470 0.000 0.000 0.224 440 S C 2.632 177.353 174.600 0.202 0.000 1.035 440 S CA 1.356 59.714 58.200 0.263 0.000 0.953 440 S CB -0.073 63.356 63.200 0.382 0.000 0.810 440 S HN 1.084 nan 8.310 nan 0.000 0.497 441 A N 2.474 125.396 122.820 0.171 0.000 1.978 441 A HA -0.219 4.101 4.320 0.000 0.000 0.220 441 A C 1.958 179.642 177.584 0.166 0.000 1.170 441 A CA 1.808 53.958 52.037 0.188 0.000 0.636 441 A CB -0.735 18.403 19.000 0.230 0.000 0.810 441 A HN 0.761 nan 8.150 nan 0.000 0.448 442 E N -0.263 120.005 120.200 0.112 0.000 2.209 442 E HA -0.242 4.109 4.350 0.000 0.000 0.196 442 E C 1.267 177.894 176.600 0.046 0.000 0.993 442 E CA 1.229 57.677 56.400 0.080 0.000 0.819 442 E CB -0.327 29.414 29.700 0.069 0.000 0.745 442 E HN 0.569 nan 8.360 nan 0.000 0.477 443 E N 1.110 121.314 120.200 0.006 0.000 2.153 443 E HA -0.124 4.226 4.350 0.000 0.000 0.194 443 E C 2.232 178.861 176.600 0.048 0.000 0.988 443 E CA 0.734 57.115 56.400 -0.031 0.000 0.811 443 E CB -0.213 29.409 29.700 -0.131 0.000 0.746 443 E HN 0.460 nan 8.360 nan 0.000 0.466 444 L N 0.680 121.948 121.223 0.074 0.000 2.201 444 L HA -0.111 4.229 4.340 0.000 0.000 0.212 444 L C 2.210 179.200 176.870 0.200 0.000 1.105 444 L CA 0.840 55.725 54.840 0.077 0.000 0.775 444 L CB -0.216 41.762 42.059 -0.134 0.000 0.913 444 L HN 0.054 nan 8.230 nan 0.000 0.440 445 V N -5.029 114.988 119.914 0.171 0.000 3.542 445 V HA 0.123 4.243 4.120 0.000 0.000 0.296 445 V C 1.221 177.364 176.094 0.083 0.000 1.364 445 V CA 0.700 63.100 62.300 0.166 0.000 1.118 445 V CB -0.315 31.573 31.823 0.109 0.000 0.972 445 V HN 0.435 nan 8.190 nan 0.000 0.430 446 T N -2.502 112.082 114.554 0.050 0.000 3.288 446 T HA 0.440 4.790 4.350 0.000 0.000 0.293 446 T C -0.021 174.686 174.700 0.011 0.000 1.008 446 T CA -0.401 61.709 62.100 0.016 0.000 0.929 446 T CB 0.072 68.939 68.868 -0.002 0.000 1.152 446 T HN 0.131 nan 8.240 nan 0.000 0.517 447 L N 2.133 123.359 121.223 0.005 0.000 2.462 447 L HA 0.518 4.858 4.340 0.000 0.000 0.272 447 L C 1.239 178.129 176.870 0.034 0.000 1.166 447 L CA 0.542 55.396 54.840 0.024 0.000 0.880 447 L CB 0.088 42.139 42.059 -0.014 0.000 1.142 447 L HN 0.536 nan 8.230 nan 0.000 0.473 448 K N 3.231 123.704 120.400 0.122 0.000 2.218 448 K HA 0.462 4.782 4.320 0.000 0.000 0.214 448 K C 0.709 177.450 176.600 0.235 0.000 1.033 448 K CA 0.818 57.183 56.287 0.130 0.000 0.949 448 K CB -0.768 31.778 32.500 0.076 0.000 0.993 448 K HN 0.614 nan 8.250 nan 0.000 0.464 449 E N 2.868 123.177 120.200 0.181 0.000 2.174 449 E HA 0.511 4.861 4.350 0.000 0.000 0.282 449 E C -2.651 173.961 176.600 0.021 0.000 0.992 449 E CA -2.417 54.047 56.400 0.107 0.000 0.803 449 E CB 0.473 30.201 29.700 0.046 0.000 1.090 449 E HN 0.476 nan 8.360 nan 0.000 0.396 450 P HA 0.128 nan 4.420 nan 0.000 0.271 450 P C 0.745 177.888 177.300 -0.262 0.000 1.218 450 P CA -0.386 62.356 63.100 -0.597 0.000 0.780 450 P CB 1.859 33.048 31.700 -0.851 0.000 0.901 451 V N 2.814 122.602 119.914 -0.210 0.000 2.649 451 V HA 0.024 4.144 4.120 0.000 0.000 0.248 451 V C 0.976 177.000 176.094 -0.117 0.000 1.054 451 V CA 1.416 63.649 62.300 -0.112 0.000 1.073 451 V CB -0.263 31.523 31.823 -0.062 0.000 0.699 451 V HN 0.514 nan 8.190 nan 0.000 0.463 452 R N -0.702 119.704 120.500 -0.156 0.000 2.744 452 R HA 0.783 5.123 4.340 0.000 0.000 0.279 452 R C -0.485 175.722 176.300 -0.155 0.000 0.977 452 R CA -0.086 55.939 56.100 -0.125 0.000 0.906 452 R CB 1.939 32.185 30.300 -0.089 0.000 1.197 452 R HN 0.243 nan 8.270 nan 0.000 0.463 453 R N 1.544 121.978 120.500 -0.109 0.000 2.888 453 R HA 0.595 4.935 4.340 0.000 0.000 0.264 453 R C -2.836 173.428 176.300 -0.060 0.000 1.045 453 R CA -1.869 54.174 56.100 -0.095 0.000 0.962 453 R CB -0.204 30.045 30.300 -0.084 0.000 1.210 453 R HN 0.428 nan 8.270 nan 0.000 0.479 454 P HA 0.397 nan 4.420 nan 0.000 0.264 454 P C 0.361 177.644 177.300 -0.029 0.000 1.193 454 P CA 1.739 64.820 63.100 -0.031 0.000 0.763 454 P CB 0.848 32.535 31.700 -0.022 0.000 0.810 455 G N 0.000 108.784 108.800 -0.026 0.000 5.446 455 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 455 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 455 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 455 G HN 0.000 nan 8.290 nan 0.000 0.925