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 2gc8_1_B DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQXX DATA SEQUENCE XXXRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV KTKLKLTPIP XXXQLDLSGW DATA SEQUENCE FVAGYSGGDI YHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.567 174.600 -0.054 0.000 1.055 1 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 1 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 2 M N 2.995 122.557 119.600 -0.063 0.000 2.228 2 M HA 0.274 4.753 4.480 -0.000 0.000 0.351 2 M C 1.878 178.063 176.300 -0.193 0.000 1.233 2 M CA 0.014 55.261 55.300 -0.088 0.000 1.129 2 M CB 0.617 33.186 32.600 -0.052 0.000 1.604 2 M HN 1.038 nan 8.290 nan 0.000 0.457 3 S N 2.627 118.146 115.700 -0.301 0.000 2.383 3 S HA -0.094 4.375 4.470 -0.000 0.000 0.229 3 S C 0.106 174.291 174.600 -0.691 0.000 1.030 3 S CA 0.989 58.886 58.200 -0.504 0.000 1.002 3 S CB -0.221 62.601 63.200 -0.630 0.000 0.829 3 S HN 0.657 nan 8.310 nan 0.000 0.467 4 Y N -0.501 119.608 120.300 -0.317 0.000 2.597 4 Y HA 0.577 5.127 4.550 -0.000 0.000 0.340 4 Y C -0.340 175.210 175.900 -0.584 0.000 1.097 4 Y CA -1.067 56.698 58.100 -0.558 0.000 1.037 4 Y CB 2.004 39.914 38.460 -0.918 0.000 1.305 4 Y HN -0.186 nan 8.280 nan 0.000 0.463 5 T N 1.480 115.724 114.554 -0.516 0.000 2.879 5 T HA 0.400 4.750 4.350 -0.000 0.000 0.290 5 T C -1.472 172.968 174.700 -0.433 0.000 0.993 5 T CA -0.788 61.117 62.100 -0.325 0.000 0.975 5 T CB 0.470 69.272 68.868 -0.110 0.000 0.981 5 T HN 0.450 nan 8.240 nan 0.000 0.439 6 W N 1.220 122.575 121.300 0.091 0.000 2.639 6 W HA 0.442 5.102 4.660 -0.000 0.000 0.347 6 W C 1.497 178.045 176.519 0.048 0.000 1.067 6 W CA -0.934 56.449 57.345 0.063 0.000 1.218 6 W CB 1.018 30.498 29.460 0.033 0.000 1.393 6 W HN 0.727 nan 8.180 nan 0.000 0.557 7 T N -2.586 112.149 114.554 0.301 0.000 3.037 7 T HA 0.330 4.680 4.350 -0.000 0.000 0.252 7 T C 1.410 176.194 174.700 0.141 0.000 1.073 7 T CA 0.820 63.024 62.100 0.172 0.000 1.091 7 T CB 0.049 68.996 68.868 0.131 0.000 0.935 7 T HN 1.183 nan 8.240 nan 0.000 0.488 8 G N 1.279 110.170 108.800 0.152 0.000 2.253 8 G HA2 0.046 4.006 3.960 -0.000 0.000 0.209 8 G HA3 0.046 4.006 3.960 -0.000 0.000 0.209 8 G C 0.358 175.283 174.900 0.041 0.000 0.997 8 G CA -0.163 44.980 45.100 0.073 0.000 0.640 8 G HN 1.093 nan 8.290 nan 0.000 0.496 9 A N 1.077 123.936 122.820 0.064 0.000 2.462 9 A HA 0.636 4.956 4.320 -0.000 0.000 0.243 9 A C 0.825 178.419 177.584 0.016 0.000 1.076 9 A CA 0.175 52.236 52.037 0.041 0.000 0.773 9 A CB 0.154 19.188 19.000 0.057 0.000 1.010 9 A HN 0.881 nan 8.150 nan 0.000 0.493 10 L N 2.260 123.479 121.223 -0.006 0.000 2.436 10 L HA 0.192 4.532 4.340 -0.000 0.000 0.265 10 L C 0.093 176.948 176.870 -0.025 0.000 1.168 10 L CA -0.709 54.110 54.840 -0.034 0.000 0.815 10 L CB 0.376 42.417 42.059 -0.029 0.000 1.109 10 L HN 0.488 nan 8.230 nan 0.000 0.462 11 I N 1.809 122.348 120.570 -0.052 0.000 2.347 11 I HA 0.077 4.247 4.170 -0.000 0.000 0.294 11 I C 0.674 176.785 176.117 -0.011 0.000 1.090 11 I CA 0.157 61.439 61.300 -0.029 0.000 1.314 11 I CB 0.256 38.222 38.000 -0.057 0.000 1.423 11 I HN 0.622 nan 8.210 nan 0.000 0.503 12 T N 6.304 120.862 114.554 0.006 0.000 2.928 12 T HA 0.624 4.974 4.350 -0.000 0.000 0.284 12 T C -2.404 172.312 174.700 0.026 0.000 1.008 12 T CA -1.737 60.371 62.100 0.012 0.000 1.057 12 T CB 1.916 70.791 68.868 0.011 0.000 1.018 12 T HN 0.345 nan 8.240 nan 0.000 0.493 13 P HA 0.298 nan 4.420 nan 0.000 0.281 13 P C 0.511 177.834 177.300 0.038 0.000 1.264 13 P CA -0.810 62.314 63.100 0.039 0.000 0.824 13 P CB 0.965 32.688 31.700 0.038 0.000 1.092 14 C N -0.927 118.401 119.300 0.046 0.000 2.974 14 C HA 0.829 5.289 4.460 -0.000 0.000 0.282 14 C C 0.577 175.588 174.990 0.035 0.000 1.292 14 C CA -0.382 58.661 59.018 0.041 0.000 1.710 14 C CB -1.135 26.636 27.740 0.053 0.000 2.036 14 C HN 0.704 nan 8.230 nan 0.000 0.629 15 A N 0.210 123.052 122.820 0.037 0.000 2.586 15 A HA 0.768 5.088 4.320 -0.000 0.000 0.291 15 A C -0.398 177.212 177.584 0.043 0.000 1.062 15 A CA 0.108 52.167 52.037 0.037 0.000 0.666 15 A CB -0.264 18.758 19.000 0.037 0.000 1.281 15 A HN 1.494 nan 8.150 nan 0.000 0.421 16 A N 0.580 123.426 122.820 0.044 0.000 2.540 16 A HA 0.502 4.822 4.320 -0.000 0.000 0.239 16 A C 0.101 177.727 177.584 0.069 0.000 1.061 16 A CA 0.567 52.635 52.037 0.051 0.000 0.758 16 A CB -0.313 18.715 19.000 0.047 0.000 0.991 16 A HN 0.649 nan 8.150 nan 0.000 0.502 17 E N 1.685 121.932 120.200 0.078 0.000 2.199 17 E HA 0.384 4.734 4.350 -0.000 0.000 0.269 17 E C -1.012 175.671 176.600 0.139 0.000 0.899 17 E CA -0.518 55.944 56.400 0.104 0.000 0.772 17 E CB 1.832 31.584 29.700 0.087 0.000 1.155 17 E HN 0.740 nan 8.360 nan 0.000 0.408 18 E N 0.993 121.323 120.200 0.216 0.000 2.175 18 E HA 0.146 4.496 4.350 -0.000 0.000 0.278 18 E C 0.180 177.014 176.600 0.391 0.000 0.969 18 E CA -0.197 56.365 56.400 0.271 0.000 0.796 18 E CB 1.460 31.341 29.700 0.301 0.000 1.104 18 E HN 0.582 nan 8.360 nan 0.000 0.395 19 S N 2.709 118.599 115.700 0.317 0.000 2.545 19 S HA 0.112 4.582 4.470 -0.000 0.000 0.232 19 S C 0.578 175.436 174.600 0.429 0.000 1.070 19 S CA -0.134 58.276 58.200 0.350 0.000 0.923 19 S CB 0.271 63.604 63.200 0.222 0.000 0.806 19 S HN 0.215 nan 8.310 nan 0.000 0.506 20 K N 1.418 121.982 120.400 0.274 0.000 2.174 20 K HA 0.380 4.700 4.320 -0.000 0.000 0.275 20 K C -0.789 175.825 176.600 0.024 0.000 1.015 20 K CA -0.737 55.666 56.287 0.193 0.000 0.933 20 K CB 1.082 33.642 32.500 0.100 0.000 1.025 20 K HN 0.221 nan 8.250 nan 0.000 0.463 21 L N 5.002 126.236 121.223 0.018 0.000 2.628 21 L HA 0.015 4.355 4.340 -0.000 0.000 0.274 21 L C -2.348 174.246 176.870 -0.461 0.000 1.209 21 L CA -0.600 54.062 54.840 -0.298 0.000 0.930 21 L CB -0.137 41.891 42.059 -0.051 0.000 1.183 21 L HN 0.418 nan 8.230 nan 0.000 0.492 22 P HA 0.225 nan 4.420 nan 0.000 0.271 22 P C -1.004 176.058 177.300 -0.397 0.000 1.218 22 P CA -0.039 62.746 63.100 -0.524 0.000 0.780 22 P CB 0.622 31.942 31.700 -0.633 0.000 0.901 23 I N 2.821 123.220 120.570 -0.284 0.000 2.498 23 I HA 0.392 4.561 4.170 -0.000 0.000 0.290 23 I C 0.224 176.237 176.117 -0.173 0.000 1.032 23 I CA -0.663 60.481 61.300 -0.260 0.000 1.073 23 I CB 1.565 39.419 38.000 -0.244 0.000 1.251 23 I HN 0.489 nan 8.210 nan 0.000 0.426 24 N N 4.065 122.677 118.700 -0.147 0.000 3.229 24 N HA 0.446 5.186 4.740 -0.000 0.000 0.315 24 N C 0.333 175.804 175.510 -0.066 0.000 1.520 24 N CA -0.442 52.549 53.050 -0.098 0.000 0.769 24 N CB 0.776 39.202 38.487 -0.101 0.000 1.766 24 N HN 0.386 nan 8.380 nan 0.000 0.618 25 A N -0.560 122.232 122.820 -0.047 0.000 2.172 25 A HA 0.119 4.439 4.320 -0.000 0.000 0.216 25 A C 1.672 179.245 177.584 -0.019 0.000 1.154 25 A CA 0.839 52.859 52.037 -0.028 0.000 0.701 25 A CB -0.907 18.078 19.000 -0.025 0.000 0.789 25 A HN 0.545 nan 8.150 nan 0.000 0.465 26 L N -1.563 119.646 121.223 -0.023 0.000 2.513 26 L HA 0.020 4.360 4.340 -0.000 0.000 0.222 26 L C 2.474 179.367 176.870 0.039 0.000 1.096 26 L CA 0.437 55.280 54.840 0.005 0.000 0.857 26 L CB -0.322 41.726 42.059 -0.017 0.000 1.026 26 L HN 0.222 nan 8.230 nan 0.000 0.469 27 S N 1.020 116.714 115.700 -0.009 0.000 2.389 27 S HA -0.219 4.251 4.470 -0.000 0.000 0.229 27 S C 1.708 176.342 174.600 0.056 0.000 1.048 27 S CA 1.979 60.163 58.200 -0.028 0.000 1.117 27 S CB -0.380 62.719 63.200 -0.169 0.000 1.020 27 S HN 0.485 nan 8.310 nan 0.000 0.430 28 N N 1.396 120.155 118.700 0.099 0.000 2.272 28 N HA -0.082 4.657 4.740 -0.000 0.000 0.185 28 N C 1.885 177.433 175.510 0.063 0.000 1.014 28 N CA 1.277 54.407 53.050 0.133 0.000 0.870 28 N CB -0.625 37.926 38.487 0.107 0.000 0.975 28 N HN 0.618 nan 8.380 nan 0.000 0.433 29 S N -0.232 115.497 115.700 0.049 0.000 2.447 29 S HA -0.063 4.407 4.470 -0.000 0.000 0.233 29 S C 1.759 176.384 174.600 0.042 0.000 1.006 29 S CA 0.509 58.719 58.200 0.016 0.000 0.957 29 S CB -0.115 63.112 63.200 0.045 0.000 0.773 29 S HN 0.255 nan 8.310 nan 0.000 0.507 30 L N -0.219 121.051 121.223 0.079 0.000 2.347 30 L HA 0.608 4.948 4.340 -0.000 0.000 0.196 30 L C 0.092 177.025 176.870 0.105 0.000 1.072 30 L CA 0.690 55.580 54.840 0.083 0.000 0.817 30 L CB 0.258 42.163 42.059 -0.256 0.000 1.029 30 L HN 0.502 nan 8.230 nan 0.000 0.478 31 L N -0.756 120.517 121.223 0.083 0.000 2.464 31 L HA 0.416 4.756 4.340 -0.000 0.000 0.266 31 L C 0.201 177.174 176.870 0.173 0.000 0.965 31 L CA -0.424 54.472 54.840 0.093 0.000 0.833 31 L CB 1.692 43.810 42.059 0.098 0.000 1.296 31 L HN 0.062 nan 8.230 nan 0.000 0.405 32 R N 1.458 121.982 120.500 0.040 0.000 2.254 32 R HA 0.184 4.524 4.340 -0.000 0.000 0.193 32 R C 0.107 176.337 176.300 -0.117 0.000 0.929 32 R CA 0.125 56.199 56.100 -0.044 0.000 1.038 32 R CB 0.180 30.450 30.300 -0.049 0.000 1.009 32 R HN 0.648 nan 8.270 nan 0.000 0.512 33 H N 0.900 119.941 119.070 -0.048 0.000 2.768 33 H HA 0.099 4.655 4.556 -0.000 0.000 0.219 33 H C 0.501 175.881 175.328 0.087 0.000 1.898 33 H CA -0.352 55.676 56.048 -0.032 0.000 1.313 33 H CB -0.121 29.653 29.762 0.020 0.000 1.701 33 H HN 0.374 nan 8.280 nan 0.000 0.534 34 H N 1.050 120.212 119.070 0.152 0.000 2.321 34 H HA -0.226 4.330 4.556 -0.000 0.000 0.295 34 H C 1.947 177.347 175.328 0.119 0.000 1.102 34 H CA 1.469 57.581 56.048 0.106 0.000 1.266 34 H CB 0.149 29.948 29.762 0.062 0.000 1.363 34 H HN 0.641 nan 8.280 nan 0.000 0.492 35 N N 0.918 119.749 118.700 0.217 0.000 2.573 35 N HA -0.116 4.624 4.740 -0.000 0.000 0.187 35 N C 1.321 176.940 175.510 0.182 0.000 1.107 35 N CA 0.951 54.100 53.050 0.166 0.000 0.918 35 N CB -0.286 38.258 38.487 0.094 0.000 0.966 35 N HN 0.410 nan 8.380 nan 0.000 0.448 36 M N -0.187 119.536 119.600 0.206 0.000 2.541 36 M HA 0.137 4.617 4.480 -0.000 0.000 0.252 36 M C -0.343 176.126 176.300 0.283 0.000 1.125 36 M CA 0.160 55.591 55.300 0.218 0.000 1.091 36 M CB 0.568 33.289 32.600 0.202 0.000 1.420 36 M HN -0.030 nan 8.290 nan 0.000 0.486 37 V N 0.940 121.027 119.914 0.287 0.000 2.435 37 V HA 0.376 4.496 4.120 -0.000 0.000 0.290 37 V C -0.797 175.535 176.094 0.396 0.000 1.030 37 V CA -0.766 61.706 62.300 0.287 0.000 0.881 37 V CB 0.874 32.846 31.823 0.247 0.000 0.983 37 V HN 0.320 nan 8.190 nan 0.000 0.445 38 Y N 2.452 122.914 120.300 0.270 0.000 2.625 38 Y HA 0.932 5.482 4.550 -0.000 0.000 0.338 38 Y C -0.496 175.517 175.900 0.189 0.000 1.123 38 Y CA -1.353 56.918 58.100 0.286 0.000 1.046 38 Y CB 1.653 40.234 38.460 0.202 0.000 1.299 38 Y HN 0.708 nan 8.280 nan 0.000 0.464 39 A N 1.321 124.282 122.820 0.234 0.000 2.365 39 A HA 0.699 5.019 4.320 -0.000 0.000 0.318 39 A C -0.246 177.447 177.584 0.182 0.000 1.091 39 A CA -0.417 51.542 52.037 -0.130 0.000 0.763 39 A CB 0.728 19.378 19.000 -0.583 0.000 1.248 39 A HN 1.073 nan 8.150 nan 0.000 0.442 40 T N -0.080 114.559 114.554 0.141 0.000 2.899 40 T HA 0.615 4.965 4.350 -0.000 0.000 0.295 40 T C 0.364 175.129 174.700 0.108 0.000 1.033 40 T CA 0.379 62.605 62.100 0.210 0.000 1.084 40 T CB 0.905 69.910 68.868 0.229 0.000 0.979 40 T HN 1.558 nan 8.240 nan 0.000 0.532 41 T N -1.759 112.858 114.554 0.105 0.000 2.787 41 T HA 0.446 4.796 4.350 -0.000 0.000 0.297 41 T C 1.195 175.927 174.700 0.053 0.000 1.221 41 T CA -0.565 61.579 62.100 0.073 0.000 1.006 41 T CB 1.110 70.028 68.868 0.082 0.000 1.328 41 T HN 0.362 nan 8.240 nan 0.000 0.509 42 S N -0.184 115.540 115.700 0.040 0.000 2.402 42 S HA -0.129 4.341 4.470 -0.000 0.000 0.233 42 S C 2.020 176.624 174.600 0.007 0.000 1.030 42 S CA 1.320 59.532 58.200 0.020 0.000 1.003 42 S CB -0.532 62.679 63.200 0.019 0.000 0.813 42 S HN 0.668 nan 8.310 nan 0.000 0.477 43 R N 1.173 121.683 120.500 0.018 0.000 2.133 43 R HA -0.132 4.208 4.340 -0.000 0.000 0.247 43 R C 2.222 178.518 176.300 -0.007 0.000 1.151 43 R CA 1.753 57.858 56.100 0.008 0.000 0.971 43 R CB -0.331 29.982 30.300 0.022 0.000 0.866 43 R HN 0.562 nan 8.270 nan 0.000 0.447 44 S N -1.245 114.455 115.700 0.001 0.000 2.556 44 S HA 0.236 4.706 4.470 -0.000 0.000 0.216 44 S C 1.693 176.272 174.600 -0.036 0.000 0.970 44 S CA 0.179 58.371 58.200 -0.013 0.000 0.912 44 S CB 0.931 64.136 63.200 0.008 0.000 0.790 44 S HN 0.321 nan 8.310 nan 0.000 0.504 45 A N 2.340 125.132 122.820 -0.046 0.000 1.917 45 A HA 0.079 4.399 4.320 -0.000 0.000 0.219 45 A C 2.329 179.818 177.584 -0.159 0.000 1.182 45 A CA 1.756 53.740 52.037 -0.088 0.000 0.633 45 A CB -1.793 17.154 19.000 -0.089 0.000 0.819 45 A HN 0.675 nan 8.150 nan 0.000 0.448 46 G N -0.589 108.116 108.800 -0.157 0.000 2.475 46 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 46 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 46 G C 1.567 176.364 174.900 -0.173 0.000 1.125 46 G CA 1.037 46.017 45.100 -0.201 0.000 0.755 46 G HN 0.453 nan 8.290 nan 0.000 0.565 47 L N -0.409 120.749 121.223 -0.108 0.000 2.044 47 L HA 0.025 4.365 4.340 -0.000 0.000 0.205 47 L C 2.986 179.817 176.870 -0.065 0.000 1.075 47 L CA 1.298 56.094 54.840 -0.072 0.000 0.747 47 L CB -0.192 41.840 42.059 -0.045 0.000 0.903 47 L HN 0.212 nan 8.230 nan 0.000 0.435 48 R N 0.217 120.676 120.500 -0.069 0.000 2.091 48 R HA -0.214 4.126 4.340 -0.000 0.000 0.238 48 R C 2.171 178.430 176.300 -0.070 0.000 1.136 48 R CA 1.718 57.794 56.100 -0.040 0.000 0.959 48 R CB -0.431 29.851 30.300 -0.030 0.000 0.856 48 R HN 0.420 nan 8.270 nan 0.000 0.437 49 Q N -0.175 119.496 119.800 -0.214 0.000 2.096 49 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 49 Q C 1.799 177.744 176.000 -0.092 0.000 0.982 49 Q CA 1.723 57.312 55.803 -0.356 0.000 0.850 49 Q CB -0.053 28.140 28.738 -0.907 0.000 0.901 49 Q HN 0.172 nan 8.270 nan 0.000 0.422 50 K N 0.931 121.287 120.400 -0.073 0.000 2.057 50 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 50 K C 1.873 178.553 176.600 0.134 0.000 1.049 50 K CA 1.213 57.526 56.287 0.043 0.000 0.931 50 K CB -0.139 32.367 32.500 0.009 0.000 0.714 50 K HN 0.214 nan 8.250 nan 0.000 0.440 51 K N 0.866 121.332 120.400 0.111 0.000 2.057 51 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 51 K C 1.900 178.690 176.600 0.317 0.000 1.050 51 K CA 1.434 57.821 56.287 0.168 0.000 0.935 51 K CB -0.158 32.408 32.500 0.110 0.000 0.715 51 K HN 0.101 nan 8.250 nan 0.000 0.439 52 V N -1.100 118.990 119.914 0.293 0.000 3.623 52 V HA 0.057 4.177 4.120 -0.000 0.000 0.271 52 V C 0.247 176.541 176.094 0.334 0.000 1.248 52 V CA 0.225 62.753 62.300 0.379 0.000 1.156 52 V CB -0.252 31.738 31.823 0.279 0.000 0.870 52 V HN -0.030 nan 8.190 nan 0.000 0.453 53 T N 4.341 119.125 114.554 0.383 0.000 2.801 53 T HA 0.724 5.074 4.350 -0.000 0.000 0.306 53 T C -0.773 174.117 174.700 0.316 0.000 1.020 53 T CA -0.060 62.232 62.100 0.321 0.000 0.948 53 T CB 0.199 69.357 68.868 0.483 0.000 0.962 53 T HN 0.623 nan 8.240 nan 0.000 0.465 54 F N -0.151 119.902 119.950 0.172 0.000 2.713 54 F HA 0.652 5.179 4.527 -0.000 0.000 0.311 54 F C -0.997 174.841 175.800 0.063 0.000 1.141 54 F CA -1.723 56.339 58.000 0.104 0.000 0.939 54 F CB 0.728 39.780 39.000 0.087 0.000 1.325 54 F HN 0.219 nan 8.300 nan 0.000 0.453 55 D N 0.954 121.517 120.400 0.271 0.000 2.350 55 D HA 0.459 5.099 4.640 -0.000 0.000 0.249 55 D C -0.820 175.610 176.300 0.217 0.000 1.119 55 D CA 0.098 54.187 54.000 0.148 0.000 0.886 55 D CB 0.834 41.698 40.800 0.107 0.000 1.195 55 D HN 0.575 nan 8.370 nan 0.000 0.437 56 R N 2.340 122.906 120.500 0.108 0.000 2.514 56 R HA 0.647 4.987 4.340 -0.000 0.000 0.301 56 R C -0.852 175.479 176.300 0.053 0.000 0.962 56 R CA -0.564 55.605 56.100 0.115 0.000 0.882 56 R CB 1.304 31.640 30.300 0.061 0.000 1.143 56 R HN 0.416 nan 8.270 nan 0.000 0.452 57 L N 2.137 123.388 121.223 0.047 0.000 2.386 57 L HA 0.522 4.862 4.340 -0.000 0.000 0.271 57 L C -0.562 176.308 176.870 0.001 0.000 0.993 57 L CA -0.723 54.126 54.840 0.015 0.000 0.819 57 L CB 2.274 44.340 42.059 0.012 0.000 1.294 57 L HN 0.433 nan 8.230 nan 0.000 0.414 58 Q N 2.135 121.924 119.800 -0.019 0.000 2.347 58 Q HA 0.578 4.918 4.340 -0.000 0.000 0.271 58 Q C -1.494 174.478 176.000 -0.047 0.000 1.064 58 Q CA -0.660 55.122 55.803 -0.035 0.000 0.800 58 Q CB 3.600 32.298 28.738 -0.066 0.000 1.304 58 Q HN 0.330 nan 8.270 nan 0.000 0.438 59 V N 4.431 124.324 119.914 -0.036 0.000 2.380 59 V HA 0.378 4.498 4.120 -0.000 0.000 0.286 59 V C -0.669 175.419 176.094 -0.011 0.000 1.015 59 V CA -0.519 61.760 62.300 -0.035 0.000 0.834 59 V CB 1.149 32.949 31.823 -0.038 0.000 1.009 59 V HN 0.611 nan 8.190 nan 0.000 0.428 60 L N 5.610 126.780 121.223 -0.088 0.000 2.272 60 L HA 0.611 4.951 4.340 -0.000 0.000 0.289 60 L C 0.020 176.887 176.870 -0.006 0.000 1.032 60 L CA -0.519 54.220 54.840 -0.168 0.000 0.810 60 L CB 1.365 43.150 42.059 -0.457 0.000 1.205 60 L HN 0.669 nan 8.230 nan 0.000 0.422 61 D N 0.473 120.944 120.400 0.120 0.000 2.595 61 D HA 0.128 4.768 4.640 -0.000 0.000 0.268 61 D C 0.358 176.716 176.300 0.095 0.000 1.181 61 D CA -0.627 53.430 54.000 0.094 0.000 1.085 61 D CB 0.703 41.559 40.800 0.094 0.000 1.186 61 D HN 0.315 nan 8.370 nan 0.000 0.621 62 D N -1.241 119.154 120.400 -0.009 0.000 2.144 62 D HA -0.158 4.482 4.640 -0.000 0.000 0.199 62 D C 1.756 178.054 176.300 -0.003 0.000 0.984 62 D CA 1.118 55.089 54.000 -0.047 0.000 0.834 62 D CB -0.076 40.638 40.800 -0.144 0.000 0.955 62 D HN 0.402 nan 8.370 nan 0.000 0.465 63 H N -0.226 118.908 119.070 0.106 0.000 2.352 63 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 63 H C 2.021 177.389 175.328 0.067 0.000 1.097 63 H CA 0.937 57.039 56.048 0.091 0.000 1.311 63 H CB -0.704 29.135 29.762 0.129 0.000 1.377 63 H HN 0.330 nan 8.280 nan 0.000 0.504 64 Y N 1.951 122.283 120.300 0.052 0.000 2.097 64 Y HA -0.238 4.312 4.550 -0.000 0.000 0.282 64 Y C 2.717 178.563 175.900 -0.090 0.000 1.152 64 Y CA 1.699 59.706 58.100 -0.156 0.000 1.136 64 Y CB -0.133 38.154 38.460 -0.288 0.000 0.975 64 Y HN -0.047 nan 8.280 nan 0.000 0.498 65 R N 0.044 120.598 120.500 0.090 0.000 2.096 65 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 65 R C 1.801 178.069 176.300 -0.053 0.000 1.127 65 R CA 1.476 57.570 56.100 -0.009 0.000 0.968 65 R CB -0.361 29.974 30.300 0.059 0.000 0.861 65 R HN 0.431 nan 8.270 nan 0.000 0.440 66 D N 0.115 120.510 120.400 -0.008 0.000 2.097 66 D HA -0.123 4.517 4.640 -0.000 0.000 0.195 66 D C 1.980 178.261 176.300 -0.031 0.000 0.989 66 D CA 1.074 55.074 54.000 -0.000 0.000 0.827 66 D CB -0.220 40.611 40.800 0.050 0.000 0.966 66 D HN 0.002 nan 8.370 nan 0.000 0.456 67 V N 1.366 121.243 119.914 -0.061 0.000 2.343 67 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 67 V C 2.607 178.626 176.094 -0.126 0.000 1.051 67 V CA 0.960 63.204 62.300 -0.093 0.000 1.036 67 V CB -0.396 31.339 31.823 -0.146 0.000 0.654 67 V HN 0.233 nan 8.190 nan 0.000 0.451 68 L N 0.001 121.085 121.223 -0.232 0.000 2.012 68 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 68 L C 2.654 179.452 176.870 -0.119 0.000 1.073 68 L CA 2.245 56.946 54.840 -0.231 0.000 0.748 68 L CB -0.399 41.459 42.059 -0.335 0.000 0.891 68 L HN 0.354 nan 8.230 nan 0.000 0.431 69 K N -0.020 120.327 120.400 -0.088 0.000 2.063 69 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 69 K C 1.818 178.398 176.600 -0.033 0.000 1.048 69 K CA 1.862 58.119 56.287 -0.050 0.000 0.928 69 K CB 0.001 32.481 32.500 -0.032 0.000 0.713 69 K HN 0.423 nan 8.250 nan 0.000 0.442 70 E N 0.099 120.285 120.200 -0.024 0.000 2.072 70 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 70 E C 2.099 178.699 176.600 -0.001 0.000 0.985 70 E CA 1.549 57.948 56.400 -0.002 0.000 0.801 70 E CB -0.053 29.658 29.700 0.017 0.000 0.750 70 E HN 0.340 nan 8.360 nan 0.000 0.452 71 M N 0.570 120.167 119.600 -0.004 0.000 2.086 71 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 71 M C 2.149 178.427 176.300 -0.037 0.000 1.067 71 M CA 1.534 56.829 55.300 -0.008 0.000 1.116 71 M CB -0.166 32.431 32.600 -0.005 0.000 1.348 71 M HN -0.061 nan 8.290 nan 0.000 0.407 72 K N 0.241 120.613 120.400 -0.046 0.000 2.097 72 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 72 K C 2.097 178.679 176.600 -0.029 0.000 1.049 72 K CA 1.349 57.610 56.287 -0.043 0.000 0.933 72 K CB -0.269 32.204 32.500 -0.045 0.000 0.717 72 K HN 0.306 nan 8.250 nan 0.000 0.442 73 A N 1.826 124.632 122.820 -0.023 0.000 1.902 73 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 73 A C 1.900 179.473 177.584 -0.018 0.000 1.181 73 A CA 1.639 53.666 52.037 -0.016 0.000 0.623 73 A CB -0.281 18.713 19.000 -0.011 0.000 0.818 73 A HN 0.185 nan 8.150 nan 0.000 0.443 74 K N -0.400 119.986 120.400 -0.023 0.000 2.057 74 K HA 0.040 4.359 4.320 -0.000 0.000 0.206 74 K C 2.274 178.851 176.600 -0.038 0.000 1.050 74 K CA 0.995 57.263 56.287 -0.032 0.000 0.935 74 K CB -0.311 32.164 32.500 -0.042 0.000 0.715 74 K HN 0.423 nan 8.250 nan 0.000 0.439 75 A N 1.413 124.209 122.820 -0.040 0.000 1.978 75 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 75 A C 2.090 179.662 177.584 -0.019 0.000 1.170 75 A CA 2.120 54.136 52.037 -0.035 0.000 0.636 75 A CB -0.730 18.251 19.000 -0.032 0.000 0.810 75 A HN 0.400 nan 8.150 nan 0.000 0.448 76 S N -0.266 115.424 115.700 -0.016 0.000 2.547 76 S HA -0.103 4.367 4.470 -0.000 0.000 0.235 76 S C 1.558 176.153 174.600 -0.009 0.000 0.980 76 S CA 1.621 59.816 58.200 -0.009 0.000 0.941 76 S CB -1.076 62.120 63.200 -0.008 0.000 0.763 76 S HN 0.795 nan 8.310 nan 0.000 0.532 77 T N -0.996 113.549 114.554 -0.015 0.000 3.107 77 T HA 0.317 4.667 4.350 -0.000 0.000 0.249 77 T C 0.415 175.105 174.700 -0.017 0.000 1.096 77 T CA -0.228 61.862 62.100 -0.015 0.000 1.012 77 T CB -0.330 68.527 68.868 -0.019 0.000 0.977 77 T HN 0.173 nan 8.240 nan 0.000 0.527 78 V N 1.916 121.819 119.914 -0.019 0.000 2.546 78 V HA 0.426 4.546 4.120 -0.000 0.000 0.284 78 V C 0.050 176.138 176.094 -0.010 0.000 1.050 78 V CA -0.830 61.458 62.300 -0.021 0.000 0.981 78 V CB 1.290 33.095 31.823 -0.030 0.000 0.990 78 V HN 0.391 nan 8.190 nan 0.000 0.474 79 K N 3.566 123.960 120.400 -0.010 0.000 2.413 79 K HA 0.767 5.087 4.320 -0.000 0.000 0.257 79 K C -0.723 175.875 176.600 -0.003 0.000 0.946 79 K CA -0.399 55.887 56.287 -0.002 0.000 0.823 79 K CB 1.589 34.089 32.500 -0.000 0.000 1.109 79 K HN 0.836 nan 8.250 nan 0.000 0.427 80 A N 3.799 126.621 122.820 0.004 0.000 2.356 80 A HA 0.587 4.907 4.320 -0.000 0.000 0.323 80 A C -1.256 176.339 177.584 0.017 0.000 1.119 80 A CA -0.921 51.118 52.037 0.004 0.000 0.790 80 A CB 0.998 19.996 19.000 -0.003 0.000 1.273 80 A HN 0.841 nan 8.150 nan 0.000 0.452 81 K N 1.264 121.677 120.400 0.021 0.000 2.221 81 K HA 0.768 5.088 4.320 -0.000 0.000 0.243 81 K C -1.211 175.409 176.600 0.033 0.000 0.968 81 K CA -0.666 55.636 56.287 0.025 0.000 0.846 81 K CB 1.388 33.899 32.500 0.018 0.000 1.141 81 K HN 0.502 nan 8.250 nan 0.000 0.434 82 L N 2.752 123.990 121.223 0.026 0.000 2.349 82 L HA 0.263 4.603 4.340 -0.000 0.000 0.275 82 L C -0.198 176.648 176.870 -0.040 0.000 1.115 82 L CA -0.785 54.060 54.840 0.009 0.000 0.820 82 L CB 0.676 42.737 42.059 0.003 0.000 1.135 82 L HN 0.491 nan 8.230 nan 0.000 0.445 83 L N 2.319 123.499 121.223 -0.071 0.000 2.357 83 L HA 0.308 4.648 4.340 -0.000 0.000 0.273 83 L C 0.683 177.438 176.870 -0.193 0.000 1.080 83 L CA -0.389 54.392 54.840 -0.098 0.000 0.803 83 L CB 1.769 43.776 42.059 -0.086 0.000 1.174 83 L HN 0.724 nan 8.230 nan 0.000 0.443 84 S N 1.309 116.908 115.700 -0.169 0.000 2.608 84 S HA 0.131 4.600 4.470 -0.000 0.000 0.261 84 S C 1.136 175.582 174.600 -0.257 0.000 1.314 84 S CA -0.862 57.215 58.200 -0.205 0.000 0.992 84 S CB 1.279 64.399 63.200 -0.133 0.000 0.935 84 S HN 0.339 nan 8.310 nan 0.000 0.564 85 V N 1.930 121.666 119.914 -0.297 0.000 2.295 85 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 85 V C 2.780 178.750 176.094 -0.208 0.000 1.049 85 V CA 2.163 64.272 62.300 -0.319 0.000 1.024 85 V CB -1.171 30.411 31.823 -0.402 0.000 0.648 85 V HN 0.927 nan 8.190 nan 0.000 0.447 86 E N 0.461 120.569 120.200 -0.154 0.000 2.118 86 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 86 E C 1.960 178.484 176.600 -0.127 0.000 0.992 86 E CA 1.470 57.798 56.400 -0.120 0.000 0.804 86 E CB -0.470 29.177 29.700 -0.088 0.000 0.741 86 E HN 0.712 nan 8.360 nan 0.000 0.458 87 E N 1.114 121.233 120.200 -0.136 0.000 2.077 87 E HA -0.093 4.256 4.350 -0.000 0.000 0.193 87 E C 2.124 178.611 176.600 -0.188 0.000 0.989 87 E CA 1.186 57.500 56.400 -0.143 0.000 0.800 87 E CB -0.157 29.467 29.700 -0.127 0.000 0.746 87 E HN 0.334 nan 8.360 nan 0.000 0.452 88 A N 0.632 123.334 122.820 -0.196 0.000 1.902 88 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 88 A C 2.406 179.883 177.584 -0.178 0.000 1.181 88 A CA 1.213 53.125 52.037 -0.208 0.000 0.623 88 A CB -0.868 18.023 19.000 -0.182 0.000 0.818 88 A HN 0.380 nan 8.150 nan 0.000 0.443 89 C N -0.225 118.984 119.300 -0.151 0.000 2.413 89 C HA -0.067 4.393 4.460 -0.000 0.000 0.277 89 C C 2.502 177.418 174.990 -0.123 0.000 1.265 89 C CA 1.206 60.151 59.018 -0.122 0.000 1.752 89 C CB -0.769 26.903 27.740 -0.114 0.000 1.998 89 C HN 0.472 nan 8.230 nan 0.000 0.489 90 K N 0.794 121.116 120.400 -0.131 0.000 2.439 90 K HA 0.108 4.428 4.320 -0.000 0.000 0.197 90 K C 1.368 177.900 176.600 -0.114 0.000 1.041 90 K CA 0.750 56.969 56.287 -0.114 0.000 0.970 90 K CB -0.317 32.119 32.500 -0.105 0.000 0.773 90 K HN 0.557 nan 8.250 nan 0.000 0.479 91 L N 0.812 121.929 121.223 -0.176 0.000 2.592 91 L HA 0.048 4.388 4.340 -0.000 0.000 0.227 91 L C 0.269 177.060 176.870 -0.132 0.000 1.127 91 L CA 0.057 54.768 54.840 -0.215 0.000 0.884 91 L CB -0.008 41.792 42.059 -0.433 0.000 1.065 91 L HN -0.128 nan 8.230 nan 0.000 0.457 92 T N 1.710 116.196 114.554 -0.113 0.000 2.794 92 T HA 0.222 4.572 4.350 -0.000 0.000 0.296 92 T C -2.336 172.256 174.700 -0.181 0.000 0.949 92 T CA -1.126 60.906 62.100 -0.113 0.000 1.101 92 T CB 1.106 69.915 68.868 -0.097 0.000 0.905 92 T HN -0.150 nan 8.240 nan 0.000 0.516 93 P HA 0.146 nan 4.420 nan 0.000 0.267 93 P C -1.889 175.153 177.300 -0.430 0.000 1.205 93 P CA -1.311 61.586 63.100 -0.339 0.000 0.765 93 P CB 0.285 31.897 31.700 -0.147 0.000 0.828 94 P HA -0.196 nan 4.420 nan 0.000 0.217 94 P C 0.659 177.604 177.300 -0.593 0.000 1.148 94 P CA 1.695 64.403 63.100 -0.653 0.000 0.834 94 P CB -0.123 31.083 31.700 -0.823 0.000 0.783 95 H N -2.536 116.418 119.070 -0.193 0.000 2.542 95 H HA 0.254 4.810 4.556 -0.000 0.000 0.283 95 H C 0.561 175.823 175.328 -0.110 0.000 1.059 95 H CA -0.211 55.764 56.048 -0.122 0.000 1.162 95 H CB -0.042 29.662 29.762 -0.097 0.000 1.539 95 H HN 0.062 nan 8.280 nan 0.000 0.543 96 S N 1.177 116.840 115.700 -0.061 0.000 2.563 96 S HA 0.242 4.712 4.470 -0.000 0.000 0.284 96 S C 0.718 175.287 174.600 -0.051 0.000 1.331 96 S CA -0.398 57.758 58.200 -0.073 0.000 1.047 96 S CB 0.354 63.505 63.200 -0.082 0.000 0.859 96 S HN 0.492 nan 8.310 nan 0.000 0.514 97 A N 4.795 127.564 122.820 -0.086 0.000 2.567 97 A HA 0.218 4.538 4.320 -0.000 0.000 0.240 97 A C 0.644 178.228 177.584 0.000 0.000 1.053 97 A CA -0.076 51.937 52.037 -0.041 0.000 0.755 97 A CB -0.194 18.767 19.000 -0.067 0.000 0.978 97 A HN 0.876 nan 8.150 nan 0.000 0.507 98 K N 2.351 122.749 120.400 -0.004 0.000 2.319 98 K HA 0.295 4.615 4.320 -0.000 0.000 0.265 98 K C 0.358 176.903 176.600 -0.092 0.000 1.000 98 K CA 0.074 56.334 56.287 -0.044 0.000 0.943 98 K CB 0.433 32.904 32.500 -0.049 0.000 0.950 98 K HN 0.464 nan 8.250 nan 0.000 0.485 99 S N 0.069 115.610 115.700 -0.264 0.000 2.593 99 S HA 0.027 4.497 4.470 -0.000 0.000 0.269 99 S C 0.704 175.112 174.600 -0.320 0.000 1.334 99 S CA -0.482 57.512 58.200 -0.343 0.000 1.015 99 S CB 0.536 63.163 63.200 -0.955 0.000 0.912 99 S HN 0.759 nan 8.310 nan 0.000 0.541 100 K N 1.741 121.943 120.400 -0.331 0.000 2.404 100 K HA 0.173 4.493 4.320 -0.000 0.000 0.194 100 K C -0.093 176.102 176.600 -0.675 0.000 1.023 100 K CA 0.601 56.603 56.287 -0.475 0.000 1.094 100 K CB -0.133 32.042 32.500 -0.541 0.000 0.841 100 K HN 0.508 nan 8.250 nan 0.000 0.523 101 F N 1.447 121.203 119.950 -0.324 0.000 2.819 101 F HA 0.365 4.892 4.527 -0.000 0.000 0.294 101 F C 0.987 176.647 175.800 -0.233 0.000 1.166 101 F CA -0.232 57.574 58.000 -0.323 0.000 1.374 101 F CB 0.958 39.601 39.000 -0.595 0.000 0.956 101 F HN 0.285 nan 8.300 nan 0.000 0.509 102 G N 0.401 109.136 108.800 -0.107 0.000 2.130 102 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 102 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 102 G C -0.392 174.586 174.900 0.130 0.000 0.999 102 G CA 0.080 45.190 45.100 0.017 0.000 0.686 102 G HN 0.564 nan 8.290 nan 0.000 0.515 103 Y N -2.871 117.433 120.300 0.006 0.000 2.677 103 Y HA 0.748 5.298 4.550 -0.000 0.000 0.334 103 Y C 0.296 176.207 175.900 0.019 0.000 1.196 103 Y CA -1.048 57.061 58.100 0.014 0.000 1.059 103 Y CB 0.463 38.938 38.460 0.025 0.000 1.315 103 Y HN 0.767 nan 8.280 nan 0.000 0.455 104 G N -0.243 108.681 108.800 0.207 0.000 3.013 104 G HA2 0.554 4.514 3.960 -0.000 0.000 0.278 104 G HA3 0.554 4.514 3.960 -0.000 0.000 0.278 104 G C 0.223 175.210 174.900 0.146 0.000 1.353 104 G CA -0.768 44.394 45.100 0.102 0.000 1.043 104 G HN 1.241 nan 8.290 nan 0.000 0.523 105 A N -0.466 122.382 122.820 0.048 0.000 1.940 105 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 105 A C 2.203 179.760 177.584 -0.045 0.000 1.176 105 A CA 2.231 54.265 52.037 -0.004 0.000 0.631 105 A CB -0.364 18.589 19.000 -0.079 0.000 0.814 105 A HN 0.445 nan 8.150 nan 0.000 0.446 106 K N 0.153 120.521 120.400 -0.053 0.000 2.148 106 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 106 K C 1.385 177.962 176.600 -0.038 0.000 1.050 106 K CA 1.410 57.652 56.287 -0.075 0.000 0.942 106 K CB -0.248 32.210 32.500 -0.071 0.000 0.724 106 K HN 0.475 nan 8.250 nan 0.000 0.446 107 D N -0.459 119.949 120.400 0.014 0.000 2.117 107 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 107 D C 1.853 178.136 176.300 -0.029 0.000 0.987 107 D CA 0.953 54.961 54.000 0.014 0.000 0.829 107 D CB -0.274 40.581 40.800 0.091 0.000 0.961 107 D HN -0.068 nan 8.370 nan 0.000 0.460 108 V N 1.080 120.994 119.914 0.001 0.000 2.295 108 V HA -0.220 3.899 4.120 -0.000 0.000 0.246 108 V C 2.436 178.488 176.094 -0.071 0.000 1.049 108 V CA 1.605 63.882 62.300 -0.039 0.000 1.024 108 V CB -0.359 31.479 31.823 0.024 0.000 0.648 108 V HN 0.140 nan 8.190 nan 0.000 0.447 109 R N 0.229 120.681 120.500 -0.080 0.000 2.152 109 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 109 R C 1.793 178.041 176.300 -0.086 0.000 1.117 109 R CA 1.153 57.192 56.100 -0.102 0.000 0.981 109 R CB -0.303 29.911 30.300 -0.143 0.000 0.870 109 R HN 0.523 nan 8.270 nan 0.000 0.451 110 N N 0.655 119.311 118.700 -0.073 0.000 2.412 110 N HA 0.061 4.801 4.740 -0.000 0.000 0.184 110 N C 0.288 175.762 175.510 -0.061 0.000 1.101 110 N CA 0.315 53.327 53.050 -0.062 0.000 0.881 110 N CB 0.409 38.865 38.487 -0.051 0.000 0.969 110 N HN 0.127 nan 8.380 nan 0.000 0.459 111 L N 0.835 122.015 121.223 -0.071 0.000 3.865 111 L HA -0.211 4.129 4.340 -0.000 0.000 0.408 111 L C 0.225 177.054 176.870 -0.069 0.000 1.209 111 L CA -0.063 54.733 54.840 -0.074 0.000 0.940 111 L CB -2.647 39.374 42.059 -0.063 0.000 1.971 111 L HN 0.124 nan 8.230 nan 0.000 0.899 112 S N -0.559 115.097 115.700 -0.073 0.000 2.558 112 S HA 0.223 4.693 4.470 -0.000 0.000 0.288 112 S C 1.557 176.111 174.600 -0.076 0.000 1.318 112 S CA 0.026 58.189 58.200 -0.062 0.000 1.056 112 S CB 1.696 64.866 63.200 -0.051 0.000 0.853 112 S HN 0.518 nan 8.310 nan 0.000 0.505 113 S N 3.332 119.001 115.700 -0.052 0.000 2.374 113 S HA -0.274 4.196 4.470 -0.000 0.000 0.227 113 S C 1.715 176.281 174.600 -0.056 0.000 1.037 113 S CA 1.431 59.604 58.200 -0.045 0.000 1.024 113 S CB -0.701 62.482 63.200 -0.028 0.000 0.861 113 S HN 0.871 nan 8.310 nan 0.000 0.456 114 K N 1.685 122.048 120.400 -0.060 0.000 2.009 114 K HA -0.069 4.250 4.320 -0.000 0.000 0.210 114 K C 2.432 178.909 176.600 -0.204 0.000 1.049 114 K CA 1.306 57.557 56.287 -0.060 0.000 0.929 114 K CB -0.704 31.792 32.500 -0.006 0.000 0.714 114 K HN 0.455 nan 8.250 nan 0.000 0.440 115 A N 0.561 123.141 122.820 -0.400 0.000 1.858 115 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 115 A C 2.267 179.603 177.584 -0.414 0.000 1.190 115 A CA 1.869 53.397 52.037 -0.848 0.000 0.617 115 A CB -0.843 17.756 19.000 -0.667 0.000 0.827 115 A HN 0.182 nan 8.150 nan 0.000 0.443 116 V N 1.214 121.005 119.914 -0.205 0.000 2.332 116 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 116 V C 2.325 178.450 176.094 0.051 0.000 1.055 116 V CA 2.166 64.422 62.300 -0.072 0.000 1.038 116 V CB -1.060 30.755 31.823 -0.012 0.000 0.651 116 V HN 0.554 nan 8.190 nan 0.000 0.450 117 N N -0.623 118.095 118.700 0.030 0.000 2.120 117 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 117 N C 1.906 177.472 175.510 0.094 0.000 1.024 117 N CA 1.692 54.786 53.050 0.073 0.000 0.852 117 N CB -0.535 37.973 38.487 0.036 0.000 1.003 117 N HN 0.670 nan 8.380 nan 0.000 0.424 118 H N 0.847 119.896 119.070 -0.035 0.000 2.357 118 H HA 0.029 4.585 4.556 -0.000 0.000 0.301 118 H C 2.122 177.452 175.328 0.005 0.000 1.082 118 H CA 0.938 56.986 56.048 -0.000 0.000 1.342 118 H CB 0.085 29.904 29.762 0.094 0.000 1.389 118 H HN 0.126 nan 8.280 nan 0.000 0.511 119 I N 0.211 120.715 120.570 -0.111 0.000 2.179 119 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 119 I C 2.291 178.326 176.117 -0.137 0.000 1.088 119 I CA 1.496 62.701 61.300 -0.158 0.000 1.357 119 I CB -0.394 37.509 38.000 -0.162 0.000 1.051 119 I HN 0.313 nan 8.210 nan 0.000 0.409 120 H N -0.703 118.326 119.070 -0.068 0.000 2.421 120 H HA -0.160 4.396 4.556 -0.000 0.000 0.298 120 H C 2.521 177.857 175.328 0.013 0.000 1.087 120 H CA 1.727 57.770 56.048 -0.010 0.000 1.330 120 H CB 0.022 29.767 29.762 -0.028 0.000 1.388 120 H HN 0.226 nan 8.280 nan 0.000 0.526 121 S N -0.327 115.399 115.700 0.043 0.000 2.356 121 S HA -0.141 4.329 4.470 -0.000 0.000 0.223 121 S C 2.289 176.832 174.600 -0.095 0.000 1.032 121 S CA 1.350 59.529 58.200 -0.035 0.000 1.005 121 S CB -0.522 62.625 63.200 -0.089 0.000 0.867 121 S HN 0.210 nan 8.310 nan 0.000 0.449 122 V N 1.305 121.092 119.914 -0.211 0.000 2.407 122 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 122 V C 2.092 178.168 176.094 -0.030 0.000 1.055 122 V CA 1.825 64.019 62.300 -0.177 0.000 1.049 122 V CB -0.924 30.761 31.823 -0.229 0.000 0.662 122 V HN 0.711 nan 8.190 nan 0.000 0.455 123 W N 1.428 122.642 121.300 -0.143 0.000 2.355 123 W HA -0.226 4.434 4.660 -0.000 0.000 0.309 123 W C 2.538 179.019 176.519 -0.064 0.000 1.206 123 W CA 2.256 59.542 57.345 -0.099 0.000 1.284 123 W CB -0.148 29.246 29.460 -0.110 0.000 1.145 123 W HN 0.242 nan 8.180 nan 0.000 0.502 124 K N 0.626 121.085 120.400 0.100 0.000 2.063 124 K HA -0.283 4.037 4.320 -0.000 0.000 0.208 124 K C 1.733 178.278 176.600 -0.092 0.000 1.048 124 K CA 2.343 58.636 56.287 0.010 0.000 0.928 124 K CB -0.605 31.934 32.500 0.064 0.000 0.713 124 K HN 0.036 nan 8.250 nan 0.000 0.442 125 D N 0.112 120.457 120.400 -0.090 0.000 2.144 125 D HA -0.131 4.508 4.640 -0.000 0.000 0.200 125 D C 1.949 178.155 176.300 -0.156 0.000 0.978 125 D CA 0.948 54.885 54.000 -0.105 0.000 0.833 125 D CB 0.077 40.821 40.800 -0.094 0.000 0.961 125 D HN 0.223 nan 8.370 nan 0.000 0.470 126 L N -0.027 121.059 121.223 -0.228 0.000 2.083 126 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 126 L C 2.447 179.126 176.870 -0.319 0.000 1.083 126 L CA 0.674 55.337 54.840 -0.296 0.000 0.752 126 L CB -0.385 41.417 42.059 -0.429 0.000 0.899 126 L HN 0.230 nan 8.230 nan 0.000 0.433 127 L N -0.723 120.277 121.223 -0.371 0.000 2.093 127 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 127 L C 2.204 178.977 176.870 -0.162 0.000 1.085 127 L CA 1.242 55.909 54.840 -0.289 0.000 0.755 127 L CB -0.356 41.539 42.059 -0.272 0.000 0.904 127 L HN 0.283 nan 8.230 nan 0.000 0.435 128 E N -1.167 118.955 120.200 -0.130 0.000 2.400 128 E HA -0.052 4.298 4.350 -0.000 0.000 0.195 128 E C 0.108 176.663 176.600 -0.075 0.000 1.012 128 E CA 0.113 56.463 56.400 -0.083 0.000 0.875 128 E CB 0.414 30.078 29.700 -0.061 0.000 0.859 128 E HN 0.167 nan 8.360 nan 0.000 0.498 129 D N 0.161 120.507 120.400 -0.090 0.000 2.505 129 D HA 0.045 4.685 4.640 -0.000 0.000 0.250 129 D C -0.122 176.128 176.300 -0.084 0.000 1.164 129 D CA -0.329 53.627 54.000 -0.073 0.000 0.870 129 D CB 1.394 42.157 40.800 -0.062 0.000 1.160 129 D HN -0.050 nan 8.370 nan 0.000 0.549 130 T N 0.468 114.980 114.554 -0.069 0.000 3.214 130 T HA 0.199 4.549 4.350 -0.000 0.000 0.264 130 T C 0.850 175.520 174.700 -0.049 0.000 1.012 130 T CA -0.096 61.963 62.100 -0.068 0.000 0.901 130 T CB 0.329 69.161 68.868 -0.060 0.000 1.070 130 T HN 0.167 nan 8.240 nan 0.000 0.561 131 V N 0.218 120.108 119.914 -0.041 0.000 3.368 131 V HA 0.279 4.399 4.120 -0.000 0.000 0.255 131 V C 0.271 176.356 176.094 -0.016 0.000 1.466 131 V CA 0.349 62.634 62.300 -0.025 0.000 1.095 131 V CB 0.506 32.317 31.823 -0.020 0.000 0.899 131 V HN 0.496 nan 8.190 nan 0.000 0.440 132 T N 4.838 119.380 114.554 -0.020 0.000 2.784 132 T HA 0.255 4.605 4.350 -0.000 0.000 0.291 132 T C -2.531 172.169 174.700 -0.001 0.000 0.942 132 T CA -0.379 61.718 62.100 -0.006 0.000 1.161 132 T CB 0.826 69.690 68.868 -0.007 0.000 0.885 132 T HN 0.329 nan 8.240 nan 0.000 0.534 133 P HA 0.116 nan 4.420 nan 0.000 0.264 133 P C -0.226 177.082 177.300 0.013 0.000 1.183 133 P CA 0.035 63.155 63.100 0.033 0.000 0.763 133 P CB 0.320 32.086 31.700 0.109 0.000 0.807 134 I N 2.543 123.104 120.570 -0.015 0.000 2.396 134 I HA 0.166 4.336 4.170 -0.000 0.000 0.292 134 I C 0.984 177.097 176.117 -0.007 0.000 0.999 134 I CA -0.497 60.798 61.300 -0.009 0.000 1.310 134 I CB 0.809 38.790 38.000 -0.032 0.000 1.404 134 I HN 0.304 nan 8.210 nan 0.000 0.496 135 D N 3.958 124.370 120.400 0.020 0.000 2.368 135 D HA 0.261 4.901 4.640 -0.000 0.000 0.240 135 D C -0.423 175.858 176.300 -0.032 0.000 1.169 135 D CA 0.314 54.314 54.000 0.001 0.000 0.906 135 D CB 0.866 41.681 40.800 0.025 0.000 1.187 135 D HN 0.646 nan 8.370 nan 0.000 0.435 136 T N -1.573 112.933 114.554 -0.080 0.000 2.894 136 T HA 0.538 4.888 4.350 -0.000 0.000 0.309 136 T C -0.590 173.967 174.700 -0.239 0.000 1.208 136 T CA -0.965 61.043 62.100 -0.152 0.000 1.016 136 T CB 1.342 70.145 68.868 -0.109 0.000 1.192 136 T HN 0.187 nan 8.240 nan 0.000 0.491 137 T N 2.477 116.730 114.554 -0.503 0.000 2.829 137 T HA 0.623 4.973 4.350 -0.000 0.000 0.282 137 T C -0.385 174.057 174.700 -0.431 0.000 0.990 137 T CA -0.635 61.148 62.100 -0.530 0.000 1.028 137 T CB 0.833 69.203 68.868 -0.831 0.000 0.951 137 T HN 0.746 nan 8.240 nan 0.000 0.460 138 I N 4.072 124.551 120.570 -0.152 0.000 2.378 138 I HA 0.536 4.706 4.170 -0.000 0.000 0.291 138 I C -1.012 175.134 176.117 0.048 0.000 0.992 138 I CA -0.792 60.507 61.300 -0.002 0.000 1.154 138 I CB 0.710 38.758 38.000 0.080 0.000 1.315 138 I HN 0.416 nan 8.210 nan 0.000 0.448 139 M N 6.122 125.799 119.600 0.128 0.000 2.658 139 M HA 0.548 5.028 4.480 -0.000 0.000 0.295 139 M C -0.677 175.691 176.300 0.113 0.000 1.248 139 M CA -0.639 54.743 55.300 0.138 0.000 0.843 139 M CB 1.854 34.593 32.600 0.233 0.000 1.749 139 M HN 0.589 nan 8.290 nan 0.000 0.464 140 A N 1.727 124.596 122.820 0.081 0.000 2.290 140 A HA 0.580 4.900 4.320 -0.000 0.000 0.310 140 A C -0.225 177.401 177.584 0.070 0.000 1.202 140 A CA -0.589 51.487 52.037 0.064 0.000 0.837 140 A CB 0.528 19.552 19.000 0.040 0.000 1.139 140 A HN 0.751 nan 8.150 nan 0.000 0.509 141 K N 1.662 122.105 120.400 0.072 0.000 2.185 141 K HA 0.155 4.475 4.320 -0.000 0.000 0.271 141 K C -0.652 175.963 176.600 0.025 0.000 1.013 141 K CA -0.046 56.271 56.287 0.051 0.000 0.943 141 K CB 0.728 33.263 32.500 0.059 0.000 0.998 141 K HN 0.764 nan 8.250 nan 0.000 0.468 142 N N 2.568 121.253 118.700 -0.024 0.000 2.527 142 N HA 0.093 4.833 4.740 -0.000 0.000 0.236 142 N C -1.219 174.177 175.510 -0.190 0.000 0.999 142 N CA -0.284 52.715 53.050 -0.084 0.000 0.935 142 N CB 0.926 39.360 38.487 -0.088 0.000 1.132 142 N HN 0.373 nan 8.380 nan 0.000 0.511 143 E N 0.979 121.055 120.200 -0.206 0.000 2.256 143 E HA 0.439 4.789 4.350 -0.000 0.000 0.267 143 E C -0.848 175.361 176.600 -0.652 0.000 0.892 143 E CA -0.987 55.166 56.400 -0.410 0.000 0.775 143 E CB 2.593 32.099 29.700 -0.324 0.000 1.207 143 E HN 0.080 nan 8.360 nan 0.000 0.420 144 V N 2.939 122.321 119.914 -0.886 0.000 2.472 144 V HA 0.502 4.622 4.120 -0.000 0.000 0.290 144 V C -0.716 174.747 176.094 -1.052 0.000 1.037 144 V CA -0.241 61.557 62.300 -0.836 0.000 0.908 144 V CB 0.180 31.638 31.823 -0.608 0.000 0.985 144 V HN 0.534 nan 8.190 nan 0.000 0.454 145 F N 2.009 121.627 119.950 -0.552 0.000 2.754 145 F HA 0.624 5.151 4.527 -0.000 0.000 0.320 145 F C -0.045 175.537 175.800 -0.363 0.000 1.156 145 F CA -0.741 56.999 58.000 -0.433 0.000 0.950 145 F CB 1.361 40.107 39.000 -0.422 0.000 1.388 145 F HN 0.545 nan 8.300 nan 0.000 0.485 146 C N 2.562 121.941 119.300 0.131 0.000 2.376 146 C HA 0.812 5.272 4.460 -0.000 0.000 0.335 146 C C 0.029 175.212 174.990 0.322 0.000 1.229 146 C CA -0.692 58.438 59.018 0.186 0.000 1.867 146 C CB 0.137 27.953 27.740 0.127 0.000 2.319 146 C HN 0.738 nan 8.230 nan 0.000 0.515 147 V N 5.219 125.366 119.914 0.387 0.000 3.032 147 V HA 0.282 4.402 4.120 -0.000 0.000 0.307 147 V C -0.035 176.159 176.094 0.166 0.000 1.097 147 V CA 0.218 62.703 62.300 0.307 0.000 1.191 147 V CB 0.032 31.959 31.823 0.173 0.000 0.964 147 V HN 0.991 nan 8.190 nan 0.000 0.494 155 K N 2.997 123.395 120.400 -0.004 0.000 2.205 155 K HA 0.323 4.643 4.320 -0.000 0.000 0.279 155 K C -2.042 174.579 176.600 0.036 0.000 1.027 155 K CA -1.512 54.755 56.287 -0.032 0.000 0.932 155 K CB 0.605 32.986 32.500 -0.198 0.000 1.032 155 K HN 0.262 nan 8.250 nan 0.000 0.466 156 P HA 0.044 nan 4.420 nan 0.000 0.274 156 P C -0.807 176.536 177.300 0.071 0.000 1.246 156 P CA -0.506 62.615 63.100 0.034 0.000 0.795 156 P CB 0.738 32.439 31.700 0.002 0.000 1.006 157 A N 2.888 125.757 122.820 0.082 0.000 2.498 157 A HA 0.115 4.435 4.320 -0.000 0.000 0.239 157 A C 0.695 178.329 177.584 0.084 0.000 1.068 157 A CA -0.080 52.018 52.037 0.101 0.000 0.766 157 A CB -0.272 18.775 19.000 0.077 0.000 1.003 157 A HN 0.452 nan 8.150 nan 0.000 0.497 158 R N 0.809 121.377 120.500 0.112 0.000 2.560 158 R HA 0.491 4.831 4.340 -0.000 0.000 0.270 158 R C -0.676 175.684 176.300 0.100 0.000 1.074 158 R CA -0.382 55.783 56.100 0.110 0.000 1.140 158 R CB 0.569 30.952 30.300 0.137 0.000 1.073 158 R HN 0.672 nan 8.270 nan 0.000 0.527 159 L N 2.233 123.519 121.223 0.105 0.000 2.334 159 L HA 0.532 4.872 4.340 -0.000 0.000 0.275 159 L C -0.338 176.624 176.870 0.154 0.000 1.036 159 L CA -0.971 53.935 54.840 0.111 0.000 0.807 159 L CB 1.324 43.433 42.059 0.085 0.000 1.231 159 L HN 0.446 nan 8.230 nan 0.000 0.438 160 I N 2.122 122.799 120.570 0.179 0.000 2.466 160 I HA 0.478 4.648 4.170 -0.000 0.000 0.289 160 I C -0.985 175.306 176.117 0.290 0.000 1.026 160 I CA -0.325 61.116 61.300 0.235 0.000 1.078 160 I CB 1.937 40.077 38.000 0.233 0.000 1.249 160 I HN 0.176 nan 8.210 nan 0.000 0.429 161 V N 8.827 128.910 119.914 0.281 0.000 2.444 161 V HA 0.606 4.726 4.120 -0.000 0.000 0.294 161 V C -0.702 175.560 176.094 0.281 0.000 1.022 161 V CA -0.479 61.941 62.300 0.199 0.000 0.850 161 V CB 1.111 33.030 31.823 0.161 0.000 0.992 161 V HN 0.600 nan 8.190 nan 0.000 0.426 162 F N 5.053 125.055 119.950 0.087 0.000 2.613 162 F HA 0.947 5.474 4.527 -0.000 0.000 0.310 162 F C -3.049 172.797 175.800 0.077 0.000 1.085 162 F CA -2.567 55.484 58.000 0.086 0.000 0.945 162 F CB 1.886 40.933 39.000 0.079 0.000 1.298 162 F HN 0.300 nan 8.300 nan 0.000 0.455 163 P HA 0.192 nan 4.420 nan 0.000 0.281 163 P C -1.160 176.288 177.300 0.248 0.000 1.281 163 P CA -0.182 63.003 63.100 0.142 0.000 0.811 163 P CB 1.402 33.183 31.700 0.135 0.000 1.154 164 D N -0.641 119.879 120.400 0.199 0.000 2.400 164 D HA -0.064 4.576 4.640 -0.000 0.000 0.238 164 D C 1.414 177.864 176.300 0.251 0.000 1.157 164 D CA -0.289 53.859 54.000 0.247 0.000 0.889 164 D CB 0.307 41.307 40.800 0.333 0.000 1.199 164 D HN 0.111 nan 8.370 nan 0.000 0.436 165 L N 3.724 125.079 121.223 0.220 0.000 2.021 165 L HA -0.074 4.266 4.340 -0.000 0.000 0.215 165 L C 2.058 179.079 176.870 0.252 0.000 1.074 165 L CA 2.694 57.652 54.840 0.196 0.000 0.760 165 L CB -1.189 40.953 42.059 0.138 0.000 0.889 165 L HN 0.680 nan 8.230 nan 0.000 0.433 166 G N -1.216 107.794 108.800 0.350 0.000 2.440 166 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.218 166 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.218 166 G C 1.542 176.536 174.900 0.156 0.000 1.154 166 G CA 1.167 46.466 45.100 0.332 0.000 0.767 166 G HN 0.379 nan 8.290 nan 0.000 0.552 167 V N 0.274 120.279 119.914 0.152 0.000 2.427 167 V HA -0.112 4.008 4.120 -0.000 0.000 0.248 167 V C 2.868 179.036 176.094 0.125 0.000 1.051 167 V CA 1.951 64.315 62.300 0.107 0.000 1.048 167 V CB -0.435 31.447 31.823 0.098 0.000 0.666 167 V HN 0.278 nan 8.190 nan 0.000 0.456 168 R N -0.399 120.188 120.500 0.145 0.000 2.081 168 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 168 R C 2.189 178.547 176.300 0.097 0.000 1.131 168 R CA 1.435 57.615 56.100 0.133 0.000 0.960 168 R CB -0.434 29.944 30.300 0.131 0.000 0.856 168 R HN 0.405 nan 8.270 nan 0.000 0.436 169 V N -0.475 119.488 119.914 0.082 0.000 2.427 169 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 169 V C 2.273 178.383 176.094 0.028 0.000 1.051 169 V CA 1.502 63.816 62.300 0.024 0.000 1.048 169 V CB -0.336 31.489 31.823 0.004 0.000 0.666 169 V HN 0.514 nan 8.190 nan 0.000 0.456 170 C N -0.260 119.099 119.300 0.098 0.000 2.440 170 C HA -0.124 4.336 4.460 -0.000 0.000 0.278 170 C C 2.671 177.821 174.990 0.267 0.000 1.295 170 C CA 0.813 59.968 59.018 0.228 0.000 1.738 170 C CB -0.896 27.024 27.740 0.300 0.000 1.987 170 C HN 0.610 nan 8.230 nan 0.000 0.492 171 E N 0.722 121.033 120.200 0.186 0.000 2.077 171 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 171 E C 2.181 178.887 176.600 0.176 0.000 0.989 171 E CA 1.146 57.665 56.400 0.199 0.000 0.800 171 E CB -0.089 29.735 29.700 0.207 0.000 0.746 171 E HN 0.624 nan 8.360 nan 0.000 0.452 172 K N 0.309 120.779 120.400 0.116 0.000 2.026 172 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 172 K C 2.207 178.847 176.600 0.067 0.000 1.048 172 K CA 1.467 57.803 56.287 0.081 0.000 0.929 172 K CB -0.157 32.310 32.500 -0.054 0.000 0.713 172 K HN 0.106 nan 8.250 nan 0.000 0.439 173 M N 0.334 119.932 119.600 -0.004 0.000 2.082 173 M HA -0.227 4.253 4.480 -0.000 0.000 0.258 173 M C 2.394 178.722 176.300 0.046 0.000 1.069 173 M CA 1.972 57.203 55.300 -0.115 0.000 1.102 173 M CB -0.347 31.979 32.600 -0.458 0.000 1.336 173 M HN 0.256 nan 8.290 nan 0.000 0.404 174 A N -0.818 122.150 122.820 0.247 0.000 1.975 174 A HA 0.109 4.429 4.320 -0.000 0.000 0.215 174 A C 1.777 179.449 177.584 0.147 0.000 1.170 174 A CA 0.996 53.212 52.037 0.299 0.000 0.656 174 A CB -0.109 19.111 19.000 0.367 0.000 0.821 174 A HN 0.490 nan 8.150 nan 0.000 0.449 175 L N -2.929 118.366 121.223 0.120 0.000 3.086 175 L HA 0.210 4.550 4.340 -0.000 0.000 0.274 175 L C 1.739 178.635 176.870 0.043 0.000 1.184 175 L CA -0.031 54.823 54.840 0.024 0.000 1.002 175 L CB 0.045 42.074 42.059 -0.050 0.000 1.383 175 L HN 0.405 nan 8.230 nan 0.000 0.582 176 Y N 1.653 121.955 120.300 0.004 0.000 2.081 176 Y HA -0.347 4.203 4.550 -0.000 0.000 0.280 176 Y C 2.249 178.166 175.900 0.028 0.000 1.163 176 Y CA 2.319 60.434 58.100 0.024 0.000 1.135 176 Y CB 0.031 38.489 38.460 -0.004 0.000 0.970 176 Y HN 0.241 nan 8.280 nan 0.000 0.498 177 D N -0.788 119.615 120.400 0.006 0.000 2.144 177 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 177 D C 2.189 178.415 176.300 -0.124 0.000 0.984 177 D CA 1.339 55.292 54.000 -0.078 0.000 0.834 177 D CB -0.187 40.624 40.800 0.019 0.000 0.955 177 D HN 0.270 nan 8.370 nan 0.000 0.465 178 V N 0.408 120.260 119.914 -0.104 0.000 2.244 178 V HA -0.209 3.911 4.120 -0.000 0.000 0.244 178 V C 2.683 178.669 176.094 -0.179 0.000 1.042 178 V CA 1.781 64.002 62.300 -0.130 0.000 1.006 178 V CB -0.667 31.056 31.823 -0.167 0.000 0.641 178 V HN 0.329 nan 8.190 nan 0.000 0.446 179 V N -2.361 117.427 119.914 -0.210 0.000 3.078 179 V HA -0.090 4.030 4.120 -0.000 0.000 0.265 179 V C 1.975 177.913 176.094 -0.260 0.000 1.122 179 V CA 2.060 64.231 62.300 -0.215 0.000 1.141 179 V CB -0.413 31.307 31.823 -0.172 0.000 0.735 179 V HN 0.450 nan 8.190 nan 0.000 0.498 180 S N 0.929 116.465 115.700 -0.274 0.000 2.478 180 S HA -0.007 4.463 4.470 -0.000 0.000 0.222 180 S C 1.872 176.357 174.600 -0.192 0.000 1.008 180 S CA 1.310 59.355 58.200 -0.258 0.000 0.928 180 S CB 0.102 63.086 63.200 -0.360 0.000 0.781 180 S HN 0.948 nan 8.310 nan 0.000 0.518 181 T N -1.158 113.284 114.554 -0.187 0.000 2.964 181 T HA 0.306 4.656 4.350 -0.000 0.000 0.250 181 T C 1.593 176.181 174.700 -0.187 0.000 0.982 181 T CA -0.205 61.801 62.100 -0.156 0.000 0.959 181 T CB -0.431 68.375 68.868 -0.103 0.000 1.141 181 T HN 0.199 nan 8.240 nan 0.000 0.494 182 L N 1.854 122.964 121.223 -0.189 0.000 2.017 182 L HA 0.139 4.479 4.340 -0.000 0.000 0.208 182 L C -0.881 175.821 176.870 -0.281 0.000 1.073 182 L CA 1.353 56.089 54.840 -0.173 0.000 0.745 182 L CB -0.740 41.268 42.059 -0.084 0.000 0.894 182 L HN 0.135 nan 8.230 nan 0.000 0.432 183 P HA -0.245 nan 4.420 nan 0.000 0.215 183 P C 1.327 178.157 177.300 -0.783 0.000 1.157 183 P CA 1.354 63.989 63.100 -0.776 0.000 0.874 183 P CB -0.147 30.690 31.700 -1.438 0.000 0.790 184 Q N -0.093 119.298 119.800 -0.680 0.000 2.167 184 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 184 Q C 1.931 177.790 176.000 -0.234 0.000 0.970 184 Q CA 1.358 56.955 55.803 -0.344 0.000 0.855 184 Q CB -0.673 27.955 28.738 -0.182 0.000 0.911 184 Q HN 0.091 nan 8.270 nan 0.000 0.438 185 V N -0.095 119.687 119.914 -0.220 0.000 2.379 185 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 185 V C 2.471 178.473 176.094 -0.154 0.000 1.044 185 V CA 1.313 63.523 62.300 -0.150 0.000 1.036 185 V CB -0.357 31.395 31.823 -0.118 0.000 0.664 185 V HN 0.111 nan 8.190 nan 0.000 0.453 186 V N -0.616 119.177 119.914 -0.201 0.000 2.379 186 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 186 V C 2.019 177.943 176.094 -0.283 0.000 1.044 186 V CA 1.988 64.169 62.300 -0.198 0.000 1.036 186 V CB -0.405 31.298 31.823 -0.200 0.000 0.664 186 V HN 0.471 nan 8.190 nan 0.000 0.453 187 M N -0.983 118.374 119.600 -0.405 0.000 2.371 187 M HA 0.368 4.848 4.480 -0.000 0.000 0.246 187 M C 1.406 177.550 176.300 -0.261 0.000 1.103 187 M CA 0.679 55.640 55.300 -0.565 0.000 1.010 187 M CB 0.372 32.505 32.600 -0.778 0.000 1.457 187 M HN 0.441 nan 8.290 nan 0.000 0.486 188 G N 1.656 110.350 108.800 -0.176 0.000 2.614 188 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.303 188 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.303 188 G C 0.822 175.652 174.900 -0.116 0.000 1.270 188 G CA 0.797 45.835 45.100 -0.103 0.000 0.988 188 G HN 0.544 nan 8.290 nan 0.000 0.551 189 S N -0.735 114.913 115.700 -0.087 0.000 2.500 189 S HA 0.028 4.498 4.470 -0.000 0.000 0.239 189 S C 2.170 176.585 174.600 -0.308 0.000 0.989 189 S CA 1.989 60.066 58.200 -0.204 0.000 0.951 189 S CB -0.139 62.996 63.200 -0.108 0.000 0.759 189 S HN 1.021 nan 8.310 nan 0.000 0.523 190 S N 0.147 115.793 115.700 -0.090 0.000 2.489 190 S HA 0.115 4.585 4.470 -0.000 0.000 0.228 190 S C 0.234 174.805 174.600 -0.047 0.000 0.995 190 S CA -0.100 58.108 58.200 0.012 0.000 0.934 190 S CB -0.396 62.907 63.200 0.172 0.000 0.771 190 S HN 0.705 nan 8.310 nan 0.000 0.522 191 Y N 3.054 123.187 120.300 -0.279 0.000 2.584 191 Y HA 0.442 4.992 4.550 -0.000 0.000 0.351 191 Y C 1.283 176.948 175.900 -0.392 0.000 1.030 191 Y CA -1.414 56.502 58.100 -0.306 0.000 1.332 191 Y CB -0.058 38.222 38.460 -0.300 0.000 1.148 191 Y HN 0.068 nan 8.280 nan 0.000 0.528 192 G N 4.610 112.981 108.800 -0.714 0.000 2.448 192 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 192 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 192 G C 1.193 175.569 174.900 -0.875 0.000 1.127 192 G CA 0.262 44.959 45.100 -0.670 0.000 0.766 192 G HN 0.713 nan 8.290 nan 0.000 0.552 193 F N 1.152 120.416 119.950 -1.144 0.000 2.771 193 F HA 0.018 4.545 4.527 -0.000 0.000 0.299 193 F C 2.844 178.412 175.800 -0.387 0.000 1.177 193 F CA 0.956 58.401 58.000 -0.926 0.000 1.450 193 F CB 0.156 38.593 39.000 -0.937 0.000 1.114 193 F HN 0.319 nan 8.300 nan 0.000 0.587 194 Q N -0.451 119.115 119.800 -0.389 0.000 2.425 194 Q HA -0.003 4.337 4.340 -0.000 0.000 0.204 194 Q C -0.521 175.357 176.000 -0.203 0.000 0.933 194 Q CA 0.456 56.128 55.803 -0.219 0.000 0.939 194 Q CB -0.243 28.270 28.738 -0.374 0.000 1.044 194 Q HN 0.407 nan 8.270 nan 0.000 0.513 195 Y N 1.551 121.848 120.300 -0.005 0.000 2.387 195 Y HA 0.341 4.890 4.550 -0.000 0.000 0.336 195 Y C 0.615 176.360 175.900 -0.258 0.000 1.067 195 Y CA -1.165 56.880 58.100 -0.091 0.000 1.114 195 Y CB 1.527 39.896 38.460 -0.151 0.000 1.208 195 Y HN 0.064 nan 8.280 nan 0.000 0.458 196 S N 1.517 116.995 115.700 -0.370 0.000 2.645 196 S HA 0.257 4.727 4.470 -0.000 0.000 0.266 196 S C -2.153 172.117 174.600 -0.550 0.000 1.258 196 S CA -1.208 56.277 58.200 -1.192 0.000 0.990 196 S CB 1.411 64.100 63.200 -0.852 0.000 0.967 196 S HN 0.422 nan 8.310 nan 0.000 0.556 197 P HA 0.000 nan 4.420 nan 0.000 0.216 197 P C 1.639 178.859 177.300 -0.133 0.000 1.150 197 P CA 1.638 64.606 63.100 -0.220 0.000 0.843 197 P CB -0.438 31.180 31.700 -0.135 0.000 0.787 198 G N -0.424 108.289 108.800 -0.145 0.000 2.408 198 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 198 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 198 G C 1.464 176.309 174.900 -0.092 0.000 1.150 198 G CA 0.435 45.496 45.100 -0.063 0.000 0.776 198 G HN 0.311 nan 8.290 nan 0.000 0.542 199 Q N -0.469 119.257 119.800 -0.123 0.000 2.230 199 Q HA 0.047 4.387 4.340 -0.000 0.000 0.202 199 Q C 2.543 178.369 176.000 -0.291 0.000 0.963 199 Q CA 0.599 56.331 55.803 -0.119 0.000 0.866 199 Q CB -0.083 28.667 28.738 0.021 0.000 0.931 199 Q HN 0.421 nan 8.270 nan 0.000 0.452 200 R N 0.500 120.850 120.500 -0.249 0.000 2.075 200 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 200 R C 2.059 178.236 176.300 -0.206 0.000 1.126 200 R CA 1.067 56.991 56.100 -0.293 0.000 0.963 200 R CB -0.044 30.183 30.300 -0.122 0.000 0.858 200 R HN 0.099 nan 8.270 nan 0.000 0.435 201 V N 1.354 121.176 119.914 -0.153 0.000 2.295 201 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 201 V C 2.364 178.348 176.094 -0.183 0.000 1.049 201 V CA 2.225 64.434 62.300 -0.151 0.000 1.024 201 V CB -0.592 31.183 31.823 -0.080 0.000 0.648 201 V HN 0.491 nan 8.190 nan 0.000 0.447 202 E N -0.318 119.799 120.200 -0.139 0.000 2.085 202 E HA -0.298 4.052 4.350 -0.000 0.000 0.194 202 E C 2.113 178.631 176.600 -0.137 0.000 0.994 202 E CA 1.897 58.227 56.400 -0.118 0.000 0.801 202 E CB -0.241 29.419 29.700 -0.066 0.000 0.743 202 E HN 0.616 nan 8.360 nan 0.000 0.453 203 F N 0.771 120.517 119.950 -0.340 0.000 2.186 203 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 203 F C 1.904 177.565 175.800 -0.233 0.000 1.090 203 F CA 0.933 58.728 58.000 -0.341 0.000 1.307 203 F CB 0.061 38.670 39.000 -0.652 0.000 1.019 203 F HN -0.004 nan 8.300 nan 0.000 0.489 204 L N -0.638 120.378 121.223 -0.345 0.000 2.027 204 L HA -0.196 4.144 4.340 -0.000 0.000 0.206 204 L C 2.368 179.047 176.870 -0.318 0.000 1.074 204 L CA 0.893 55.520 54.840 -0.356 0.000 0.745 204 L CB -0.756 41.160 42.059 -0.238 0.000 0.898 204 L HN 0.000 nan 8.230 nan 0.000 0.433 205 V N 0.183 119.895 119.914 -0.336 0.000 2.343 205 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 205 V C 2.172 178.151 176.094 -0.192 0.000 1.051 205 V CA 1.807 63.900 62.300 -0.345 0.000 1.036 205 V CB -0.649 30.841 31.823 -0.554 0.000 0.654 205 V HN 0.492 nan 8.190 nan 0.000 0.451 206 N N -0.142 118.431 118.700 -0.212 0.000 2.244 206 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 206 N C 1.888 177.288 175.510 -0.183 0.000 1.016 206 N CA 1.721 54.678 53.050 -0.154 0.000 0.866 206 N CB -0.491 37.922 38.487 -0.124 0.000 0.980 206 N HN 0.447 nan 8.380 nan 0.000 0.430 207 T N 0.393 114.752 114.554 -0.325 0.000 2.777 207 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 207 T C 1.481 176.097 174.700 -0.139 0.000 1.040 207 T CA 0.522 62.428 62.100 -0.323 0.000 1.141 207 T CB -0.138 68.391 68.868 -0.566 0.000 0.868 207 T HN 0.424 nan 8.240 nan 0.000 0.444 208 W N 2.353 123.492 121.300 -0.268 0.000 2.358 208 W HA -0.065 4.595 4.660 -0.000 0.000 0.303 208 W C 1.704 178.142 176.519 -0.135 0.000 1.208 208 W CA 1.100 58.332 57.345 -0.188 0.000 1.274 208 W CB -0.144 29.197 29.460 -0.199 0.000 1.138 208 W HN 0.224 nan 8.180 nan 0.000 0.515 209 K N 0.325 120.746 120.400 0.036 0.000 2.365 209 K HA -0.105 4.215 4.320 -0.000 0.000 0.199 209 K C 2.050 178.599 176.600 -0.085 0.000 1.045 209 K CA 1.414 57.689 56.287 -0.020 0.000 0.962 209 K CB -0.229 32.284 32.500 0.022 0.000 0.759 209 K HN 0.071 nan 8.250 nan 0.000 0.469 210 S N 0.432 116.069 115.700 -0.105 0.000 2.561 210 S HA 0.019 4.489 4.470 -0.000 0.000 0.225 210 S C 0.497 175.024 174.600 -0.121 0.000 0.977 210 S CA 0.327 58.469 58.200 -0.097 0.000 0.926 210 S CB 0.061 63.206 63.200 -0.092 0.000 0.769 210 S HN -0.055 nan 8.310 nan 0.000 0.533 211 K N 1.815 122.101 120.400 -0.189 0.000 2.156 211 K HA 0.469 4.788 4.320 -0.000 0.000 0.271 211 K C 0.677 177.160 176.600 -0.196 0.000 0.995 211 K CA -0.441 55.719 56.287 -0.211 0.000 0.890 211 K CB 1.167 33.476 32.500 -0.319 0.000 1.073 211 K HN 0.044 nan 8.250 nan 0.000 0.454 212 K N 1.124 121.441 120.400 -0.138 0.000 2.002 212 K HA -0.050 4.270 4.320 -0.000 0.000 0.209 212 K C -0.049 176.474 176.600 -0.127 0.000 1.048 212 K CA 1.228 57.451 56.287 -0.107 0.000 0.930 212 K CB 0.106 32.562 32.500 -0.074 0.000 0.714 212 K HN 0.423 nan 8.250 nan 0.000 0.438 213 N N 1.042 119.656 118.700 -0.144 0.000 2.790 213 N HA 0.189 4.929 4.740 -0.000 0.000 0.256 213 N C -2.831 172.549 175.510 -0.216 0.000 1.409 213 N CA -1.161 51.806 53.050 -0.139 0.000 0.799 213 N CB 1.466 39.909 38.487 -0.073 0.000 1.170 213 N HN 0.056 nan 8.380 nan 0.000 0.507 214 P HA 0.020 nan 4.420 nan 0.000 0.265 214 P C -0.188 176.753 177.300 -0.599 0.000 1.187 214 P CA 0.036 62.654 63.100 -0.804 0.000 0.766 214 P CB 1.083 31.702 31.700 -1.803 0.000 0.820 215 M N 2.027 121.343 119.600 -0.474 0.000 2.365 215 M HA 0.577 5.056 4.480 -0.000 0.000 0.287 215 M C -1.431 174.839 176.300 -0.050 0.000 1.154 215 M CA -0.206 54.955 55.300 -0.231 0.000 0.941 215 M CB 2.404 34.929 32.600 -0.126 0.000 1.704 215 M HN 0.598 nan 8.290 nan 0.000 0.479 216 G N 3.506 112.372 108.800 0.109 0.000 2.672 216 G HA2 0.875 4.835 3.960 -0.000 0.000 0.292 216 G HA3 0.875 4.835 3.960 -0.000 0.000 0.292 216 G C -2.030 172.987 174.900 0.194 0.000 1.375 216 G CA -0.610 44.595 45.100 0.176 0.000 0.890 216 G HN 0.858 nan 8.290 nan 0.000 0.476 217 F N -0.656 119.250 119.950 -0.074 0.000 2.665 217 F HA 0.768 5.295 4.527 -0.000 0.000 0.308 217 F C -0.392 175.385 175.800 -0.037 0.000 1.112 217 F CA -1.526 56.429 58.000 -0.076 0.000 0.972 217 F CB 1.324 40.259 39.000 -0.107 0.000 1.295 217 F HN 0.653 nan 8.300 nan 0.000 0.440 218 S N 1.514 117.235 115.700 0.034 0.000 2.489 218 S HA 0.633 5.103 4.470 -0.000 0.000 0.291 218 S C -1.555 173.148 174.600 0.172 0.000 1.151 218 S CA -0.560 57.631 58.200 -0.015 0.000 1.082 218 S CB 1.465 64.665 63.200 0.000 0.000 1.019 218 S HN 0.872 nan 8.310 nan 0.000 0.492 219 Y N 1.934 122.268 120.300 0.056 0.000 2.328 219 Y HA 0.452 5.002 4.550 -0.000 0.000 0.333 219 Y C -0.873 175.130 175.900 0.172 0.000 0.958 219 Y CA -0.791 57.438 58.100 0.215 0.000 1.167 219 Y CB 1.248 39.927 38.460 0.366 0.000 1.151 219 Y HN 0.873 nan 8.280 nan 0.000 0.470 220 D N 4.456 124.704 120.400 -0.254 0.000 2.373 220 D HA 0.168 4.808 4.640 -0.000 0.000 0.227 220 D C -0.497 175.673 176.300 -0.216 0.000 1.091 220 D CA -0.247 53.678 54.000 -0.124 0.000 0.840 220 D CB 0.973 41.730 40.800 -0.072 0.000 1.060 220 D HN 0.509 nan 8.370 nan 0.000 0.502 221 T N 2.305 116.903 114.554 0.074 0.000 2.817 221 T HA 0.215 4.565 4.350 -0.000 0.000 0.293 221 T C 0.302 175.095 174.700 0.155 0.000 0.964 221 T CA -0.964 61.235 62.100 0.165 0.000 1.085 221 T CB 0.744 69.888 68.868 0.460 0.000 0.921 221 T HN 0.472 nan 8.240 nan 0.000 0.502 222 R N 3.793 124.337 120.500 0.074 0.000 2.458 222 R HA 0.122 4.462 4.340 -0.000 0.000 0.303 222 R C -0.045 176.351 176.300 0.159 0.000 1.013 222 R CA -0.114 56.024 56.100 0.064 0.000 1.026 222 R CB -1.061 29.218 30.300 -0.034 0.000 0.948 222 R HN 0.962 nan 8.270 nan 0.000 0.417 223 C N 5.855 125.281 119.300 0.209 0.000 2.977 223 C HA -0.168 4.292 4.460 -0.000 0.000 0.252 223 C C 1.328 176.528 174.990 0.350 0.000 1.310 223 C CA 0.235 59.432 59.018 0.299 0.000 2.393 223 C CB -2.975 24.995 27.740 0.383 0.000 1.512 223 C HN 1.012 nan 8.230 nan 0.000 0.453 224 F N 1.901 121.971 119.950 0.199 0.000 2.115 224 F HA -0.196 4.331 4.527 -0.000 0.000 0.300 224 F C 1.920 177.833 175.800 0.188 0.000 1.092 224 F CA 2.470 60.587 58.000 0.195 0.000 1.245 224 F CB -0.005 39.097 39.000 0.169 0.000 0.995 224 F HN 0.491 nan 8.300 nan 0.000 0.481 225 D N -0.467 120.192 120.400 0.432 0.000 2.123 225 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 225 D C 2.451 178.832 176.300 0.136 0.000 0.992 225 D CA 1.712 55.892 54.000 0.299 0.000 0.833 225 D CB -0.572 40.399 40.800 0.284 0.000 0.954 225 D HN 0.250 nan 8.370 nan 0.000 0.455 226 S N -0.406 115.393 115.700 0.164 0.000 2.447 226 S HA -0.102 4.368 4.470 -0.000 0.000 0.233 226 S C 2.018 176.577 174.600 -0.069 0.000 1.006 226 S CA 1.368 59.565 58.200 -0.006 0.000 0.957 226 S CB -0.249 62.952 63.200 0.001 0.000 0.773 226 S HN 0.523 nan 8.310 nan 0.000 0.507 227 T N -0.471 114.132 114.554 0.081 0.000 3.088 227 T HA 0.130 4.480 4.350 -0.000 0.000 0.259 227 T C 0.605 175.242 174.700 -0.105 0.000 1.122 227 T CA 0.008 62.142 62.100 0.058 0.000 1.095 227 T CB -0.417 68.454 68.868 0.004 0.000 0.930 227 T HN 0.041 nan 8.240 nan 0.000 0.508 228 V N 4.081 123.903 119.914 -0.153 0.000 2.479 228 V HA 0.303 4.423 4.120 -0.000 0.000 0.281 228 V C 1.178 177.224 176.094 -0.079 0.000 1.031 228 V CA -0.198 62.033 62.300 -0.115 0.000 1.038 228 V CB 0.017 31.817 31.823 -0.038 0.000 0.981 228 V HN 0.722 nan 8.190 nan 0.000 0.478 229 T N 0.902 115.422 114.554 -0.057 0.000 2.897 229 T HA 0.306 4.656 4.350 -0.000 0.000 0.278 229 T C 1.048 175.730 174.700 -0.029 0.000 0.981 229 T CA -0.289 61.781 62.100 -0.050 0.000 0.973 229 T CB 1.429 70.274 68.868 -0.039 0.000 1.092 229 T HN 0.670 nan 8.240 nan 0.000 0.543 230 E N 0.296 120.480 120.200 -0.027 0.000 2.077 230 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 230 E C 2.031 178.633 176.600 0.004 0.000 0.989 230 E CA 1.203 57.599 56.400 -0.007 0.000 0.800 230 E CB -0.151 29.545 29.700 -0.007 0.000 0.746 230 E HN 0.716 nan 8.360 nan 0.000 0.452 231 N N 0.791 119.490 118.700 -0.003 0.000 2.069 231 N HA -0.207 4.533 4.740 -0.000 0.000 0.191 231 N C 1.228 176.754 175.510 0.027 0.000 1.031 231 N CA 1.847 54.903 53.050 0.009 0.000 0.852 231 N CB -0.251 38.232 38.487 -0.007 0.000 1.018 231 N HN 0.132 nan 8.380 nan 0.000 0.423 232 D N 0.890 121.305 120.400 0.026 0.000 2.149 232 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 232 D C 2.056 178.367 176.300 0.019 0.000 0.990 232 D CA 0.786 54.812 54.000 0.042 0.000 0.839 232 D CB -0.251 40.568 40.800 0.031 0.000 0.948 232 D HN 0.473 nan 8.370 nan 0.000 0.460 233 I N 0.249 120.831 120.570 0.020 0.000 2.439 233 I HA -0.135 4.035 4.170 -0.000 0.000 0.251 233 I C 2.337 178.466 176.117 0.020 0.000 1.139 233 I CA 0.696 62.014 61.300 0.030 0.000 1.438 233 I CB -0.017 38.020 38.000 0.062 0.000 1.085 233 I HN -0.115 nan 8.210 nan 0.000 0.427 234 R N -0.055 120.454 120.500 0.016 0.000 2.119 234 R HA -0.018 4.322 4.340 -0.000 0.000 0.222 234 R C 2.304 178.586 176.300 -0.030 0.000 1.088 234 R CA 0.676 56.781 56.100 0.008 0.000 0.984 234 R CB -0.148 30.161 30.300 0.015 0.000 0.884 234 R HN 0.167 nan 8.270 nan 0.000 0.447 235 V N 1.474 121.370 119.914 -0.030 0.000 2.358 235 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 235 V C 2.366 178.365 176.094 -0.158 0.000 1.047 235 V CA 1.921 64.186 62.300 -0.058 0.000 1.035 235 V CB -0.405 31.413 31.823 -0.009 0.000 0.658 235 V HN 0.399 nan 8.190 nan 0.000 0.452 236 E N 0.106 120.188 120.200 -0.197 0.000 2.058 236 E HA -0.306 4.043 4.350 -0.000 0.000 0.194 236 E C 2.275 178.406 176.600 -0.782 0.000 0.997 236 E CA 1.800 57.942 56.400 -0.430 0.000 0.801 236 E CB -0.183 29.349 29.700 -0.279 0.000 0.746 236 E HN 0.679 nan 8.360 nan 0.000 0.450 237 E N 0.197 120.170 120.200 -0.378 0.000 2.106 237 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 237 E C 2.160 178.693 176.600 -0.111 0.000 0.984 237 E CA 1.327 57.632 56.400 -0.158 0.000 0.806 237 E CB -0.046 29.701 29.700 0.079 0.000 0.750 237 E HN 0.344 nan 8.360 nan 0.000 0.458 238 S N 0.324 115.955 115.700 -0.114 0.000 2.419 238 S HA -0.124 4.346 4.470 -0.000 0.000 0.233 238 S C 2.048 176.598 174.600 -0.084 0.000 1.016 238 S CA 0.796 58.957 58.200 -0.066 0.000 0.974 238 S CB -0.460 62.707 63.200 -0.056 0.000 0.786 238 S HN 0.272 nan 8.310 nan 0.000 0.492 239 I N -0.020 120.442 120.570 -0.180 0.000 2.233 239 I HA -0.100 4.070 4.170 -0.000 0.000 0.243 239 I C 2.289 178.383 176.117 -0.038 0.000 1.093 239 I CA 1.182 62.392 61.300 -0.149 0.000 1.380 239 I CB -0.466 37.395 38.000 -0.231 0.000 1.067 239 I HN 0.214 nan 8.210 nan 0.000 0.413 240 Y N 1.123 121.414 120.300 -0.014 0.000 2.165 240 Y HA -0.239 4.311 4.550 -0.000 0.000 0.286 240 Y C 2.669 178.568 175.900 -0.001 0.000 1.155 240 Y CA 0.719 58.813 58.100 -0.009 0.000 1.164 240 Y CB -1.118 37.349 38.460 0.012 0.000 0.978 240 Y HN 0.221 nan 8.280 nan 0.000 0.513 241 Q N -1.084 118.811 119.800 0.157 0.000 2.439 241 Q HA -0.145 4.195 4.340 -0.000 0.000 0.211 241 Q C 2.294 178.325 176.000 0.052 0.000 0.978 241 Q CA 1.009 56.866 55.803 0.090 0.000 0.897 241 Q CB -0.868 27.907 28.738 0.062 0.000 0.956 241 Q HN 0.523 nan 8.270 nan 0.000 0.483 242 C N 0.027 119.351 119.300 0.038 0.000 2.448 242 C HA -0.018 4.442 4.460 -0.000 0.000 0.280 242 C C 1.565 176.567 174.990 0.021 0.000 1.398 242 C CA -0.756 58.273 59.018 0.017 0.000 1.774 242 C CB -0.731 27.009 27.740 -0.001 0.000 1.888 242 C HN 0.406 nan 8.230 nan 0.000 0.519 243 C N 1.771 121.093 119.300 0.037 0.000 2.700 243 C HA 0.131 4.591 4.460 -0.000 0.000 0.397 243 C C 0.603 175.608 174.990 0.025 0.000 1.301 243 C CA -0.187 58.848 59.018 0.028 0.000 2.219 243 C CB -0.147 27.614 27.740 0.036 0.000 2.699 243 C HN 0.497 nan 8.230 nan 0.000 0.669 244 D N 1.879 122.289 120.400 0.017 0.000 2.374 244 D HA 0.424 5.064 4.640 -0.000 0.000 0.240 244 D C -0.553 175.761 176.300 0.023 0.000 1.229 244 D CA 0.313 54.323 54.000 0.017 0.000 0.895 244 D CB -0.100 40.706 40.800 0.011 0.000 1.046 244 D HN 0.385 nan 8.370 nan 0.000 0.498 245 L N 1.814 123.055 121.223 0.030 0.000 2.301 245 L HA 0.697 5.037 4.340 -0.000 0.000 0.264 245 L C 0.465 177.360 176.870 0.042 0.000 1.016 245 L CA -1.501 53.363 54.840 0.039 0.000 0.821 245 L CB 1.721 43.810 42.059 0.050 0.000 1.346 245 L HN 0.284 nan 8.230 nan 0.000 0.429 246 A N 1.298 124.149 122.820 0.053 0.000 2.407 246 A HA 0.413 4.733 4.320 -0.000 0.000 0.248 246 A C -1.824 175.799 177.584 0.065 0.000 1.082 246 A CA -1.052 51.019 52.037 0.058 0.000 0.785 246 A CB 0.067 19.109 19.000 0.069 0.000 1.020 246 A HN 0.616 nan 8.150 nan 0.000 0.489 247 P HA -0.223 nan 4.420 nan 0.000 0.217 247 P C 1.147 178.480 177.300 0.054 0.000 1.158 247 P CA 1.845 64.972 63.100 0.046 0.000 0.887 247 P CB 0.178 31.901 31.700 0.039 0.000 0.792 248 E N -1.117 119.140 120.200 0.095 0.000 2.153 248 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 248 E C 2.026 178.705 176.600 0.132 0.000 0.988 248 E CA 1.039 57.517 56.400 0.130 0.000 0.811 248 E CB -0.405 29.467 29.700 0.285 0.000 0.746 248 E HN 0.158 nan 8.360 nan 0.000 0.466 249 A N 1.151 124.074 122.820 0.171 0.000 1.898 249 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 249 A C 2.013 179.641 177.584 0.072 0.000 1.181 249 A CA 0.983 53.122 52.037 0.170 0.000 0.620 249 A CB -0.253 18.839 19.000 0.153 0.000 0.819 249 A HN 0.077 nan 8.150 nan 0.000 0.442 250 R N -1.078 119.453 120.500 0.051 0.000 2.073 250 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 250 R C 2.518 178.816 176.300 -0.004 0.000 1.134 250 R CA 1.720 57.840 56.100 0.033 0.000 0.952 250 R CB -0.316 30.002 30.300 0.029 0.000 0.850 250 R HN 0.587 nan 8.270 nan 0.000 0.433 251 Q N 0.749 120.527 119.800 -0.037 0.000 2.050 251 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 251 Q C 1.947 177.851 176.000 -0.160 0.000 0.980 251 Q CA 2.207 57.956 55.803 -0.091 0.000 0.840 251 Q CB -0.373 28.299 28.738 -0.111 0.000 0.898 251 Q HN 0.344 nan 8.270 nan 0.000 0.424 252 A N 0.139 122.815 122.820 -0.240 0.000 1.908 252 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 252 A C 2.172 179.660 177.584 -0.160 0.000 1.181 252 A CA 1.604 53.424 52.037 -0.362 0.000 0.627 252 A CB -0.794 17.852 19.000 -0.591 0.000 0.818 252 A HN 0.490 nan 8.150 nan 0.000 0.445 253 I N -0.642 119.903 120.570 -0.041 0.000 2.394 253 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 253 I C 2.514 178.664 176.117 0.054 0.000 1.136 253 I CA 1.773 63.105 61.300 0.053 0.000 1.425 253 I CB -0.219 37.846 38.000 0.107 0.000 1.079 253 I HN 0.432 nan 8.210 nan 0.000 0.425 254 K N 0.567 120.971 120.400 0.007 0.000 2.062 254 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 254 K C 2.346 178.922 176.600 -0.041 0.000 1.051 254 K CA 1.614 57.903 56.287 0.004 0.000 0.941 254 K CB -0.062 32.431 32.500 -0.013 0.000 0.719 254 K HN 0.052 nan 8.250 nan 0.000 0.440 255 S N 0.726 116.368 115.700 -0.096 0.000 2.348 255 S HA -0.077 4.393 4.470 -0.000 0.000 0.221 255 S C 1.930 176.429 174.600 -0.168 0.000 1.033 255 S CA 1.190 59.310 58.200 -0.133 0.000 1.010 255 S CB -0.291 62.797 63.200 -0.186 0.000 0.891 255 S HN 0.353 nan 8.310 nan 0.000 0.442 256 L N 0.727 121.818 121.223 -0.221 0.000 2.079 256 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 256 L C 2.737 179.293 176.870 -0.525 0.000 1.081 256 L CA 1.530 56.116 54.840 -0.423 0.000 0.752 256 L CB -0.971 40.797 42.059 -0.485 0.000 0.896 256 L HN 0.340 nan 8.230 nan 0.000 0.433 257 T N -1.174 113.278 114.554 -0.169 0.000 2.708 257 T HA -0.219 4.131 4.350 -0.000 0.000 0.266 257 T C 1.809 176.517 174.700 0.015 0.000 1.037 257 T CA 1.532 63.682 62.100 0.083 0.000 1.146 257 T CB -0.083 68.903 68.868 0.197 0.000 0.865 257 T HN 0.209 nan 8.240 nan 0.000 0.435 258 E N 0.882 121.067 120.200 -0.024 0.000 2.072 258 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 258 E C 2.303 178.882 176.600 -0.036 0.000 0.985 258 E CA 1.135 57.524 56.400 -0.018 0.000 0.801 258 E CB 0.048 29.733 29.700 -0.025 0.000 0.750 258 E HN 0.364 nan 8.360 nan 0.000 0.452 259 R N -1.086 119.363 120.500 -0.085 0.000 2.223 259 R HA 0.126 4.466 4.340 -0.000 0.000 0.198 259 R C 1.570 177.808 176.300 -0.103 0.000 0.984 259 R CA 0.645 56.696 56.100 -0.082 0.000 1.018 259 R CB 0.248 30.491 30.300 -0.095 0.000 0.945 259 R HN 0.159 nan 8.270 nan 0.000 0.479 260 L N -2.189 118.929 121.223 -0.175 0.000 2.691 260 L HA 0.185 4.525 4.340 -0.000 0.000 0.185 260 L C 1.314 178.171 176.870 -0.023 0.000 1.081 260 L CA 0.687 55.431 54.840 -0.161 0.000 0.865 260 L CB -0.284 41.600 42.059 -0.291 0.000 1.370 260 L HN -0.145 nan 8.230 nan 0.000 0.488 261 Y N 0.593 120.906 120.300 0.022 0.000 2.128 261 Y HA -0.118 4.432 4.550 -0.000 0.000 0.284 261 Y C 2.620 178.523 175.900 0.006 0.000 1.154 261 Y CA 1.581 59.701 58.100 0.034 0.000 1.149 261 Y CB -0.971 37.534 38.460 0.075 0.000 0.976 261 Y HN 0.136 nan 8.280 nan 0.000 0.505 262 I N -1.055 119.603 120.570 0.147 0.000 2.394 262 I HA -0.058 4.112 4.170 -0.000 0.000 0.251 262 I C 1.216 177.335 176.117 0.002 0.000 1.136 262 I CA 1.307 62.647 61.300 0.067 0.000 1.425 262 I CB -0.388 37.644 38.000 0.053 0.000 1.079 262 I HN 0.328 nan 8.210 nan 0.000 0.425 263 G N -0.967 107.812 108.800 -0.035 0.000 2.327 263 G HA2 0.467 4.427 3.960 -0.000 0.000 0.291 263 G HA3 0.467 4.427 3.960 -0.000 0.000 0.291 263 G C -0.952 173.779 174.900 -0.282 0.000 1.290 263 G CA -0.176 44.819 45.100 -0.175 0.000 0.857 263 G HN 0.416 nan 8.290 nan 0.000 0.520 264 G N -1.002 107.346 108.800 -0.753 0.000 2.336 264 G HA2 0.684 4.644 3.960 -0.000 0.000 0.300 264 G HA3 0.684 4.644 3.960 -0.000 0.000 0.300 264 G C -3.444 170.874 174.900 -0.970 0.000 1.375 264 G CA 0.175 44.834 45.100 -0.736 0.000 0.885 264 G HN 0.824 nan 8.290 nan 0.000 0.599 265 P HA 0.443 nan 4.420 nan 0.000 0.272 265 P C -0.538 176.701 177.300 -0.101 0.000 1.223 265 P CA -0.122 62.925 63.100 -0.088 0.000 0.784 265 P CB 1.157 32.917 31.700 0.100 0.000 0.923 266 L N 1.955 123.160 121.223 -0.029 0.000 2.333 266 L HA 0.453 4.793 4.340 -0.000 0.000 0.280 266 L C 0.393 177.279 176.870 0.027 0.000 1.004 266 L CA -0.283 54.558 54.840 0.001 0.000 0.820 266 L CB 1.781 43.881 42.059 0.068 0.000 1.247 266 L HN 0.280 nan 8.230 nan 0.000 0.416 267 T N 1.314 115.860 114.554 -0.014 0.000 2.841 267 T HA 0.348 4.698 4.350 -0.000 0.000 0.283 267 T C -0.233 174.450 174.700 -0.027 0.000 1.000 267 T CA -0.832 61.259 62.100 -0.015 0.000 0.977 267 T CB 1.562 70.405 68.868 -0.041 0.000 0.979 267 T HN 0.645 nan 8.240 nan 0.000 0.446 268 N N 0.545 119.244 118.700 -0.002 0.000 2.413 268 N HA 0.156 4.896 4.740 -0.000 0.000 0.266 268 N C 1.437 176.937 175.510 -0.015 0.000 1.238 268 N CA -0.374 52.675 53.050 -0.002 0.000 0.972 268 N CB 0.184 38.679 38.487 0.014 0.000 1.210 268 N HN 0.454 nan 8.380 nan 0.000 0.547 269 S N -0.925 114.775 115.700 -0.001 0.000 2.440 269 S HA -0.144 4.326 4.470 -0.000 0.000 0.238 269 S C 0.984 175.581 174.600 -0.005 0.000 1.010 269 S CA 0.800 59.002 58.200 0.004 0.000 0.972 269 S CB -0.466 62.750 63.200 0.027 0.000 0.774 269 S HN 0.640 nan 8.310 nan 0.000 0.501 270 K N 0.574 120.971 120.400 -0.004 0.000 2.404 270 K HA 0.272 4.592 4.320 -0.000 0.000 0.194 270 K C 1.231 177.823 176.600 -0.012 0.000 1.023 270 K CA 0.362 56.646 56.287 -0.006 0.000 1.094 270 K CB -0.063 32.437 32.500 0.001 0.000 0.841 270 K HN 0.549 nan 8.250 nan 0.000 0.523 271 G N 1.728 110.517 108.800 -0.018 0.000 2.157 271 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 271 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 271 G C -0.213 174.683 174.900 -0.007 0.000 0.979 271 G CA -0.095 44.991 45.100 -0.022 0.000 0.650 271 G HN 0.350 nan 8.290 nan 0.000 0.529 272 Q N -0.067 119.735 119.800 0.004 0.000 2.259 272 Q HA 0.426 4.766 4.340 -0.000 0.000 0.249 272 Q C 0.202 176.220 176.000 0.030 0.000 0.914 272 Q CA -0.610 55.204 55.803 0.018 0.000 0.904 272 Q CB 0.895 29.646 28.738 0.022 0.000 1.213 272 Q HN 0.298 nan 8.270 nan 0.000 0.428 273 N N 0.858 119.583 118.700 0.041 0.000 2.442 273 N HA 0.025 4.765 4.740 -0.000 0.000 0.265 273 N C -0.404 175.161 175.510 0.091 0.000 1.138 273 N CA 0.009 53.095 53.050 0.060 0.000 0.956 273 N CB 0.553 39.077 38.487 0.060 0.000 1.067 273 N HN 0.563 nan 8.380 nan 0.000 0.474 274 C N 2.317 121.690 119.300 0.122 0.000 2.634 274 C HA 0.582 5.042 4.460 -0.000 0.000 0.268 274 C C 1.246 176.413 174.990 0.294 0.000 1.322 274 C CA 0.565 59.707 59.018 0.206 0.000 1.737 274 C CB -1.404 26.479 27.740 0.237 0.000 1.976 274 C HN 0.939 nan 8.230 nan 0.000 0.547 275 G N -1.243 107.665 108.800 0.180 0.000 2.334 275 G HA2 0.266 4.226 3.960 -0.000 0.000 0.249 275 G HA3 0.266 4.226 3.960 -0.000 0.000 0.249 275 G C -2.101 172.850 174.900 0.084 0.000 1.327 275 G CA -0.433 44.733 45.100 0.110 0.000 0.979 275 G HN 0.011 nan 8.290 nan 0.000 0.471 276 Y N 0.774 120.969 120.300 -0.175 0.000 2.492 276 Y HA 0.779 5.329 4.550 -0.000 0.000 0.346 276 Y C 0.093 175.861 175.900 -0.219 0.000 0.997 276 Y CA -0.867 57.142 58.100 -0.152 0.000 1.025 276 Y CB 2.016 40.398 38.460 -0.129 0.000 1.263 276 Y HN 0.698 nan 8.280 nan 0.000 0.454 277 R N 4.519 124.681 120.500 -0.562 0.000 2.460 277 R HA 0.551 4.891 4.340 -0.000 0.000 0.303 277 R C -0.638 175.387 176.300 -0.458 0.000 0.968 277 R CA -0.538 55.257 56.100 -0.509 0.000 0.889 277 R CB 0.884 30.972 30.300 -0.352 0.000 1.123 277 R HN 0.926 nan 8.270 nan 0.000 0.455 278 R N 2.996 123.240 120.500 -0.427 0.000 2.642 278 R HA 0.203 4.543 4.340 -0.000 0.000 0.435 278 R C -0.509 175.630 176.300 -0.269 0.000 1.046 278 R CA -0.285 55.676 56.100 -0.232 0.000 1.103 278 R CB 0.516 30.737 30.300 -0.132 0.000 1.425 278 R HN 0.777 nan 8.270 nan 0.000 0.586 279 C N -1.631 117.458 119.300 -0.351 0.000 3.308 279 C HA 0.595 5.055 4.460 -0.000 0.000 0.360 279 C C -0.084 174.827 174.990 -0.131 0.000 1.695 279 C CA -1.483 57.382 59.018 -0.255 0.000 1.366 279 C CB 1.203 28.727 27.740 -0.361 0.000 2.121 279 C HN 0.407 nan 8.230 nan 0.000 0.442 280 R N 1.145 121.623 120.500 -0.036 0.000 2.484 280 R HA 0.470 4.810 4.340 -0.000 0.000 0.293 280 R C 0.061 176.416 176.300 0.091 0.000 1.023 280 R CA 0.823 56.957 56.100 0.057 0.000 1.037 280 R CB 0.067 30.442 30.300 0.126 0.000 0.951 280 R HN 1.112 nan 8.270 nan 0.000 0.418 281 A N 3.618 126.505 122.820 0.112 0.000 2.362 281 A HA 0.193 4.513 4.320 -0.000 0.000 0.276 281 A C 0.994 178.680 177.584 0.169 0.000 1.153 281 A CA -0.050 52.075 52.037 0.148 0.000 0.813 281 A CB 0.661 19.757 19.000 0.160 0.000 1.081 281 A HN 1.014 nan 8.150 nan 0.000 0.507 282 S N 2.040 117.855 115.700 0.192 0.000 2.489 282 S HA 0.068 4.538 4.470 -0.000 0.000 0.228 282 S C 1.089 175.795 174.600 0.176 0.000 0.995 282 S CA 0.719 59.028 58.200 0.182 0.000 0.934 282 S CB 0.052 63.366 63.200 0.190 0.000 0.771 282 S HN 1.207 nan 8.310 nan 0.000 0.522 283 G N 1.927 110.857 108.800 0.216 0.000 4.294 283 G HA2 0.521 4.480 3.960 -0.000 0.000 0.301 283 G HA3 0.521 4.480 3.960 -0.000 0.000 0.301 283 G C -0.117 174.920 174.900 0.228 0.000 1.321 283 G CA -0.100 45.137 45.100 0.228 0.000 1.190 283 G HN 0.581 nan 8.290 nan 0.000 0.600 284 V N -2.628 117.401 119.914 0.192 0.000 3.046 284 V HA 0.573 4.693 4.120 -0.000 0.000 0.316 284 V C 1.302 177.482 176.094 0.144 0.000 1.104 284 V CA -0.975 61.453 62.300 0.214 0.000 1.006 284 V CB 1.691 33.701 31.823 0.313 0.000 1.058 284 V HN 0.054 nan 8.190 nan 0.000 0.440 285 L N 2.233 123.553 121.223 0.162 0.000 2.131 285 L HA -0.039 4.301 4.340 -0.000 0.000 0.210 285 L C 2.282 179.172 176.870 0.033 0.000 1.092 285 L CA 3.040 57.956 54.840 0.127 0.000 0.759 285 L CB -0.723 41.435 42.059 0.164 0.000 0.903 285 L HN 1.096 nan 8.230 nan 0.000 0.435 286 T N -6.035 108.460 114.554 -0.098 0.000 3.129 286 T HA 0.005 4.355 4.350 -0.000 0.000 0.251 286 T C 1.571 176.214 174.700 -0.096 0.000 1.117 286 T CA 0.702 62.686 62.100 -0.193 0.000 1.034 286 T CB -0.678 67.888 68.868 -0.502 0.000 0.968 286 T HN 0.261 nan 8.240 nan 0.000 0.526 287 T N 2.059 116.594 114.554 -0.031 0.000 2.652 287 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 287 T C 2.202 176.923 174.700 0.035 0.000 1.039 287 T CA 1.810 63.928 62.100 0.029 0.000 1.153 287 T CB -0.702 68.208 68.868 0.070 0.000 0.863 287 T HN 0.542 nan 8.240 nan 0.000 0.428 288 S N -0.177 115.519 115.700 -0.006 0.000 2.343 288 S HA -0.169 4.301 4.470 -0.000 0.000 0.219 288 S C 2.457 177.072 174.600 0.025 0.000 1.033 288 S CA 1.532 59.713 58.200 -0.033 0.000 1.014 288 S CB -1.018 62.051 63.200 -0.219 0.000 0.915 288 S HN 0.662 nan 8.310 nan 0.000 0.435 289 C N 1.281 120.573 119.300 -0.013 0.000 2.413 289 C HA 0.068 4.528 4.460 -0.000 0.000 0.276 289 C C 2.835 177.881 174.990 0.093 0.000 1.236 289 C CA 1.158 60.194 59.018 0.030 0.000 1.735 289 C CB -1.848 25.877 27.740 -0.025 0.000 2.031 289 C HN 0.738 nan 8.230 nan 0.000 0.474 290 G N 0.373 109.236 108.800 0.105 0.000 2.421 290 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 290 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 290 G C 1.532 176.521 174.900 0.149 0.000 1.171 290 G CA 1.047 46.218 45.100 0.119 0.000 0.775 290 G HN 0.585 nan 8.290 nan 0.000 0.543 291 N N 0.450 119.244 118.700 0.156 0.000 2.120 291 N HA -0.086 4.654 4.740 -0.000 0.000 0.188 291 N C 2.421 177.987 175.510 0.093 0.000 1.024 291 N CA 1.673 54.830 53.050 0.177 0.000 0.852 291 N CB -0.759 37.727 38.487 -0.002 0.000 1.003 291 N HN 0.250 nan 8.380 nan 0.000 0.424 292 T N 1.822 116.436 114.554 0.100 0.000 2.746 292 T HA -0.015 4.335 4.350 -0.000 0.000 0.267 292 T C 2.146 176.941 174.700 0.159 0.000 1.039 292 T CA 0.670 62.850 62.100 0.134 0.000 1.142 292 T CB -0.258 68.761 68.868 0.252 0.000 0.866 292 T HN 0.132 nan 8.240 nan 0.000 0.444 293 L N 0.633 121.930 121.223 0.124 0.000 2.017 293 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 293 L C 2.970 179.940 176.870 0.167 0.000 1.073 293 L CA 1.324 56.227 54.840 0.104 0.000 0.745 293 L CB -1.058 41.014 42.059 0.022 0.000 0.894 293 L HN 0.278 nan 8.230 nan 0.000 0.432 294 T N -1.330 113.334 114.554 0.184 0.000 2.788 294 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 294 T C 1.995 176.877 174.700 0.302 0.000 1.044 294 T CA 1.427 63.658 62.100 0.219 0.000 1.139 294 T CB -0.463 68.558 68.868 0.256 0.000 0.867 294 T HN 0.464 nan 8.240 nan 0.000 0.454 295 C N 0.654 120.191 119.300 0.396 0.000 2.446 295 C HA -0.064 4.396 4.460 -0.000 0.000 0.277 295 C C 2.391 177.534 174.990 0.255 0.000 1.275 295 C CA 0.385 59.636 59.018 0.387 0.000 1.727 295 C CB -1.417 26.457 27.740 0.224 0.000 2.010 295 C HN 0.648 nan 8.230 nan 0.000 0.486 296 Y N 1.166 121.531 120.300 0.109 0.000 2.181 296 Y HA -0.103 4.447 4.550 -0.000 0.000 0.288 296 Y C 2.132 178.056 175.900 0.040 0.000 1.146 296 Y CA 2.111 60.252 58.100 0.068 0.000 1.164 296 Y CB -0.558 37.928 38.460 0.043 0.000 0.982 296 Y HN 0.355 nan 8.280 nan 0.000 0.515 297 L N 0.926 122.184 121.223 0.058 0.000 2.005 297 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 297 L C 2.116 178.896 176.870 -0.150 0.000 1.072 297 L CA 1.958 56.731 54.840 -0.111 0.000 0.744 297 L CB -0.863 41.128 42.059 -0.113 0.000 0.895 297 L HN 0.102 nan 8.230 nan 0.000 0.433 298 K N -0.281 120.102 120.400 -0.030 0.000 2.057 298 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 298 K C 2.080 178.698 176.600 0.030 0.000 1.049 298 K CA 1.341 57.625 56.287 -0.006 0.000 0.931 298 K CB -0.415 32.160 32.500 0.126 0.000 0.714 298 K HN 0.502 nan 8.250 nan 0.000 0.440 299 A N 1.119 123.947 122.820 0.013 0.000 1.898 299 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 299 A C 2.223 179.822 177.584 0.024 0.000 1.181 299 A CA 1.636 53.699 52.037 0.042 0.000 0.620 299 A CB -0.445 18.651 19.000 0.161 0.000 0.819 299 A HN 0.157 nan 8.150 nan 0.000 0.442 300 S N 0.075 115.678 115.700 -0.162 0.000 2.368 300 S HA -0.046 4.424 4.470 -0.000 0.000 0.225 300 S C 2.289 176.835 174.600 -0.090 0.000 1.030 300 S CA 1.179 59.252 58.200 -0.213 0.000 0.999 300 S CB -0.444 62.455 63.200 -0.501 0.000 0.844 300 S HN 0.784 nan 8.310 nan 0.000 0.459 301 A N 1.605 124.389 122.820 -0.060 0.000 1.898 301 A HA 0.145 4.465 4.320 -0.000 0.000 0.216 301 A C 2.362 180.008 177.584 0.105 0.000 1.181 301 A CA 1.625 53.696 52.037 0.056 0.000 0.620 301 A CB -1.069 17.972 19.000 0.068 0.000 0.819 301 A HN 0.508 nan 8.150 nan 0.000 0.442 302 A N -0.894 121.980 122.820 0.089 0.000 1.902 302 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 302 A C 2.291 179.865 177.584 -0.018 0.000 1.181 302 A CA 1.704 53.642 52.037 -0.166 0.000 0.623 302 A CB -1.320 17.184 19.000 -0.827 0.000 0.818 302 A HN 0.601 nan 8.150 nan 0.000 0.443 303 C N -0.851 118.559 119.300 0.182 0.000 2.413 303 C HA -0.102 4.358 4.460 -0.000 0.000 0.276 303 C C 2.882 177.889 174.990 0.028 0.000 1.248 303 C CA 1.140 60.303 59.018 0.242 0.000 1.742 303 C CB -1.336 26.514 27.740 0.185 0.000 2.017 303 C HN 0.601 nan 8.230 nan 0.000 0.481 304 R N 1.062 121.488 120.500 -0.123 0.000 2.075 304 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 304 R C 2.416 178.466 176.300 -0.417 0.000 1.126 304 R CA 1.541 57.434 56.100 -0.344 0.000 0.963 304 R CB -0.529 29.397 30.300 -0.624 0.000 0.858 304 R HN 0.544 nan 8.270 nan 0.000 0.435 305 A N 1.483 124.106 122.820 -0.328 0.000 1.902 305 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 305 A C 2.283 179.848 177.584 -0.032 0.000 1.181 305 A CA 1.667 53.642 52.037 -0.103 0.000 0.623 305 A CB -0.520 18.462 19.000 -0.029 0.000 0.818 305 A HN 0.381 nan 8.150 nan 0.000 0.443 306 A N -1.395 121.424 122.820 -0.002 0.000 2.206 306 A HA 0.204 4.524 4.320 -0.000 0.000 0.211 306 A C 1.027 178.628 177.584 0.027 0.000 1.158 306 A CA 0.937 53.000 52.037 0.043 0.000 0.761 306 A CB -0.480 18.607 19.000 0.144 0.000 0.801 306 A HN 0.518 nan 8.150 nan 0.000 0.473 307 K N -1.054 119.348 120.400 0.003 0.000 3.117 307 K HA -0.155 4.165 4.320 -0.000 0.000 0.269 307 K C -0.713 175.893 176.600 0.011 0.000 1.098 307 K CA 0.473 56.760 56.287 0.000 0.000 0.785 307 K CB -2.069 30.436 32.500 0.008 0.000 1.242 307 K HN 0.548 nan 8.250 nan 0.000 0.491 308 L N 0.996 122.236 121.223 0.028 0.000 2.426 308 L HA 0.120 4.460 4.340 -0.000 0.000 0.271 308 L C 0.968 177.847 176.870 0.015 0.000 1.169 308 L CA 0.058 54.914 54.840 0.027 0.000 0.836 308 L CB 0.587 42.680 42.059 0.057 0.000 1.112 308 L HN 0.224 nan 8.230 nan 0.000 0.465 309 Q N 2.743 122.545 119.800 0.003 0.000 2.256 309 Q HA 0.073 4.413 4.340 -0.000 0.000 0.254 309 Q C -0.821 175.173 176.000 -0.011 0.000 0.916 309 Q CA -0.552 55.249 55.803 -0.005 0.000 0.932 309 Q CB 0.884 29.615 28.738 -0.011 0.000 1.207 309 Q HN 0.536 nan 8.270 nan 0.000 0.426 310 D N 2.061 122.457 120.400 -0.008 0.000 2.737 310 D HA -0.169 4.471 4.640 -0.000 0.000 0.238 310 D C -0.942 175.352 176.300 -0.010 0.000 1.157 310 D CA 0.545 54.539 54.000 -0.011 0.000 0.694 310 D CB -1.436 39.347 40.800 -0.027 0.000 1.021 310 D HN 0.471 nan 8.370 nan 0.000 0.420 311 C N 1.010 120.314 119.300 0.006 0.000 2.566 311 C HA 0.344 4.804 4.460 -0.000 0.000 0.393 311 C C 1.207 176.210 174.990 0.022 0.000 1.309 311 C CA -0.241 58.783 59.018 0.011 0.000 1.801 311 C CB 0.385 28.144 27.740 0.031 0.000 2.493 311 C HN 0.277 nan 8.230 nan 0.000 0.575 312 T N 6.042 120.603 114.554 0.013 0.000 2.779 312 T HA 0.512 4.862 4.350 -0.000 0.000 0.280 312 T C -0.114 174.628 174.700 0.069 0.000 0.987 312 T CA -0.205 61.932 62.100 0.062 0.000 0.966 312 T CB 0.716 69.599 68.868 0.025 0.000 0.933 312 T HN 0.537 nan 8.240 nan 0.000 0.442 313 M N 3.142 122.829 119.600 0.145 0.000 2.537 313 M HA 0.626 5.106 4.480 -0.000 0.000 0.324 313 M C -1.196 175.230 176.300 0.210 0.000 1.187 313 M CA -1.161 54.217 55.300 0.129 0.000 0.993 313 M CB 1.837 34.518 32.600 0.135 0.000 1.666 313 M HN 0.284 nan 8.290 nan 0.000 0.461 314 L N 2.608 123.908 121.223 0.129 0.000 2.404 314 L HA 0.634 4.974 4.340 -0.000 0.000 0.272 314 L C -1.475 175.399 176.870 0.006 0.000 0.980 314 L CA -0.482 54.425 54.840 0.113 0.000 0.836 314 L CB 1.749 43.892 42.059 0.139 0.000 1.238 314 L HN 0.491 nan 8.230 nan 0.000 0.408 315 V N 4.279 124.173 119.914 -0.035 0.000 2.540 315 V HA 0.578 4.698 4.120 -0.000 0.000 0.302 315 V C -0.653 175.256 176.094 -0.307 0.000 1.035 315 V CA -0.628 61.625 62.300 -0.079 0.000 0.873 315 V CB 1.952 33.823 31.823 0.080 0.000 0.992 315 V HN 0.771 nan 8.190 nan 0.000 0.428 316 N N 3.666 122.137 118.700 -0.381 0.000 2.716 316 N HA 0.604 5.344 4.740 -0.000 0.000 0.253 316 N C 0.553 175.923 175.510 -0.233 0.000 1.170 316 N CA 0.595 53.193 53.050 -0.752 0.000 0.807 316 N CB 1.606 39.531 38.487 -0.937 0.000 1.183 316 N HN 1.092 nan 8.380 nan 0.000 0.524 317 G N 2.083 110.898 108.800 0.026 0.000 2.565 317 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.295 317 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.295 317 G C 0.536 175.281 174.900 -0.259 0.000 1.165 317 G CA 0.595 45.699 45.100 0.007 0.000 0.977 317 G HN 0.554 nan 8.290 nan 0.000 0.546 318 D N 1.282 121.432 120.400 -0.416 0.000 2.349 318 D HA 0.065 4.705 4.640 -0.000 0.000 0.215 318 D C 0.451 176.616 176.300 -0.225 0.000 1.016 318 D CA 0.811 54.387 54.000 -0.707 0.000 0.870 318 D CB -0.164 40.173 40.800 -0.771 0.000 0.917 318 D HN 0.420 nan 8.370 nan 0.000 0.524 319 D N 0.852 121.171 120.400 -0.134 0.000 2.339 319 D HA 0.220 4.860 4.640 -0.000 0.000 0.256 319 D C -0.876 175.396 176.300 -0.047 0.000 1.214 319 D CA -0.392 53.571 54.000 -0.062 0.000 0.877 319 D CB 0.893 41.646 40.800 -0.079 0.000 1.111 319 D HN 0.065 nan 8.370 nan 0.000 0.478 320 L N 5.072 126.310 121.223 0.025 0.000 2.385 320 L HA 0.564 4.904 4.340 -0.000 0.000 0.273 320 L C -1.682 175.165 176.870 -0.038 0.000 0.990 320 L CA -0.691 54.169 54.840 0.033 0.000 0.821 320 L CB 1.954 44.103 42.059 0.150 0.000 1.279 320 L HN 0.141 nan 8.230 nan 0.000 0.412 321 V N 5.947 125.793 119.914 -0.113 0.000 2.733 321 V HA 0.809 4.929 4.120 -0.000 0.000 0.306 321 V C -1.648 174.272 176.094 -0.291 0.000 1.084 321 V CA -0.195 61.969 62.300 -0.228 0.000 0.905 321 V CB 2.330 34.069 31.823 -0.140 0.000 1.010 321 V HN 0.874 nan 8.190 nan 0.000 0.424 322 V N 7.369 126.942 119.914 -0.568 0.000 2.709 322 V HA 0.728 4.848 4.120 -0.000 0.000 0.308 322 V C -1.105 174.808 176.094 -0.301 0.000 1.062 322 V CA -0.459 61.574 62.300 -0.446 0.000 0.901 322 V CB 1.961 33.453 31.823 -0.552 0.000 1.003 322 V HN 0.803 nan 8.190 nan 0.000 0.425 323 I N 6.899 127.397 120.570 -0.121 0.000 2.436 323 I HA 0.698 4.868 4.170 -0.000 0.000 0.289 323 I C 0.127 176.206 176.117 -0.064 0.000 1.010 323 I CA -0.391 60.880 61.300 -0.048 0.000 1.098 323 I CB 1.520 39.516 38.000 -0.005 0.000 1.266 323 I HN 1.057 nan 8.210 nan 0.000 0.434 324 C N 2.584 121.847 119.300 -0.061 0.000 3.308 324 C HA 0.593 5.053 4.460 -0.000 0.000 0.360 324 C C -0.419 174.511 174.990 -0.101 0.000 1.695 324 C CA -0.894 58.089 59.018 -0.058 0.000 1.366 324 C CB 1.736 29.477 27.740 0.002 0.000 2.121 324 C HN 0.595 nan 8.230 nan 0.000 0.442 325 E N 1.724 121.881 120.200 -0.073 0.000 2.289 325 E HA 0.339 4.689 4.350 -0.000 0.000 0.278 325 E C -0.019 176.555 176.600 -0.043 0.000 1.032 325 E CA 0.483 56.837 56.400 -0.077 0.000 0.854 325 E CB 1.684 31.350 29.700 -0.056 0.000 1.046 325 E HN 0.720 nan 8.360 nan 0.000 0.409 326 S N 1.488 117.169 115.700 -0.032 0.000 2.584 326 S HA 0.412 4.881 4.470 -0.000 0.000 0.273 326 S C 0.272 174.883 174.600 0.018 0.000 1.311 326 S CA 0.015 58.238 58.200 0.037 0.000 1.034 326 S CB 0.793 64.069 63.200 0.128 0.000 0.939 326 S HN 0.493 nan 8.310 nan 0.000 0.513 327 A N 2.884 125.722 122.820 0.030 0.000 2.589 327 A HA 0.672 4.992 4.320 -0.000 0.000 0.283 327 A C 0.805 178.394 177.584 0.008 0.000 1.187 327 A CA 0.149 52.191 52.037 0.009 0.000 0.957 327 A CB -0.779 18.223 19.000 0.004 0.000 1.175 327 A HN 1.940 nan 8.150 nan 0.000 0.532 328 G N -0.941 107.868 108.800 0.015 0.000 2.697 328 G HA2 0.070 4.030 3.960 -0.000 0.000 0.686 328 G HA3 0.070 4.030 3.960 -0.000 0.000 0.686 328 G C 0.616 175.525 174.900 0.014 0.000 1.179 328 G CA 0.100 45.188 45.100 -0.020 0.000 0.765 328 G HN 1.250 nan 8.290 nan 0.000 0.649 329 T N -1.401 113.125 114.554 -0.046 0.000 2.635 329 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 329 T C 2.116 176.848 174.700 0.053 0.000 1.040 329 T CA 2.350 64.468 62.100 0.031 0.000 1.156 329 T CB -0.327 68.504 68.868 -0.062 0.000 0.863 329 T HN 0.643 nan 8.240 nan 0.000 0.430 330 Q N 0.871 120.678 119.800 0.012 0.000 2.096 330 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 330 Q C 2.370 178.376 176.000 0.011 0.000 0.982 330 Q CA 2.115 57.924 55.803 0.010 0.000 0.850 330 Q CB -0.550 28.187 28.738 -0.002 0.000 0.901 330 Q HN 0.703 nan 8.270 nan 0.000 0.422 331 E N 1.025 121.231 120.200 0.010 0.000 2.072 331 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 331 E C 1.429 178.031 176.600 0.002 0.000 0.982 331 E CA 1.131 57.534 56.400 0.004 0.000 0.803 331 E CB -0.080 29.622 29.700 0.002 0.000 0.755 331 E HN 0.194 nan 8.360 nan 0.000 0.453 332 D N 0.139 120.552 120.400 0.022 0.000 2.133 332 D HA -0.199 4.441 4.640 -0.000 0.000 0.195 332 D C 1.751 178.025 176.300 -0.044 0.000 0.997 332 D CA 1.639 55.641 54.000 0.002 0.000 0.840 332 D CB -0.525 40.324 40.800 0.081 0.000 0.947 332 D HN 0.322 nan 8.370 nan 0.000 0.452 333 A N 0.949 123.763 122.820 -0.009 0.000 1.883 333 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 333 A C 2.335 179.898 177.584 -0.036 0.000 1.186 333 A CA 2.471 54.493 52.037 -0.026 0.000 0.624 333 A CB -0.807 18.195 19.000 0.004 0.000 0.822 333 A HN 0.252 nan 8.150 nan 0.000 0.444 334 A N -0.628 122.179 122.820 -0.021 0.000 1.902 334 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 334 A C 2.447 180.017 177.584 -0.025 0.000 1.181 334 A CA 2.067 54.093 52.037 -0.017 0.000 0.623 334 A CB -0.933 18.062 19.000 -0.009 0.000 0.818 334 A HN 0.459 nan 8.150 nan 0.000 0.443 335 S N -0.178 115.499 115.700 -0.037 0.000 2.359 335 S HA -0.169 4.301 4.470 -0.000 0.000 0.223 335 S C 1.742 176.310 174.600 -0.054 0.000 1.039 335 S CA 1.686 59.861 58.200 -0.041 0.000 1.042 335 S CB -0.450 62.715 63.200 -0.060 0.000 0.915 335 S HN 0.374 nan 8.310 nan 0.000 0.439 336 L N 1.532 122.667 121.223 -0.146 0.000 2.187 336 L HA -0.041 4.299 4.340 -0.000 0.000 0.213 336 L C 2.385 179.252 176.870 -0.004 0.000 1.100 336 L CA 1.489 56.210 54.840 -0.197 0.000 0.765 336 L CB -0.615 41.233 42.059 -0.352 0.000 0.904 336 L HN 0.204 nan 8.230 nan 0.000 0.437 337 R N -1.478 119.019 120.500 -0.005 0.000 2.092 337 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 337 R C 2.162 178.479 176.300 0.029 0.000 1.119 337 R CA 1.215 57.327 56.100 0.021 0.000 0.970 337 R CB -0.449 29.853 30.300 0.003 0.000 0.864 337 R HN 0.217 nan 8.270 nan 0.000 0.440 338 V N 0.590 120.518 119.914 0.023 0.000 2.453 338 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 338 V C 1.884 177.982 176.094 0.007 0.000 1.048 338 V CA 1.445 63.748 62.300 0.005 0.000 1.049 338 V CB -0.530 31.297 31.823 0.006 0.000 0.672 338 V HN 0.191 nan 8.190 nan 0.000 0.457 339 F N 1.616 121.511 119.950 -0.091 0.000 2.095 339 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 339 F C 2.428 178.165 175.800 -0.104 0.000 1.104 339 F CA 2.367 60.308 58.000 -0.098 0.000 1.232 339 F CB -0.502 38.431 39.000 -0.113 0.000 0.987 339 F HN 0.108 nan 8.300 nan 0.000 0.475 340 T N 0.044 114.680 114.554 0.137 0.000 2.821 340 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 340 T C 1.715 176.398 174.700 -0.029 0.000 1.046 340 T CA 1.661 63.841 62.100 0.134 0.000 1.139 340 T CB -0.313 68.714 68.868 0.264 0.000 0.871 340 T HN 0.403 nan 8.240 nan 0.000 0.454 341 E N 1.079 121.241 120.200 -0.063 0.000 2.077 341 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 341 E C 2.595 179.059 176.600 -0.227 0.000 0.989 341 E CA 0.997 57.334 56.400 -0.106 0.000 0.800 341 E CB -0.212 29.438 29.700 -0.084 0.000 0.746 341 E HN 0.479 nan 8.360 nan 0.000 0.452 342 A N 1.429 124.050 122.820 -0.331 0.000 1.858 342 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 342 A C 2.177 179.310 177.584 -0.753 0.000 1.190 342 A CA 1.305 52.989 52.037 -0.589 0.000 0.617 342 A CB -0.368 18.304 19.000 -0.547 0.000 0.827 342 A HN 0.114 nan 8.150 nan 0.000 0.443 343 M N -0.100 119.170 119.600 -0.549 0.000 2.106 343 M HA -0.141 4.338 4.480 -0.000 0.000 0.259 343 M C 2.195 178.409 176.300 -0.143 0.000 1.068 343 M CA 2.189 57.292 55.300 -0.329 0.000 1.100 343 M CB -2.005 30.338 32.600 -0.427 0.000 1.351 343 M HN 0.483 nan 8.290 nan 0.000 0.404 344 T N -0.506 113.969 114.554 -0.131 0.000 2.746 344 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 344 T C 2.004 176.648 174.700 -0.093 0.000 1.039 344 T CA 1.371 63.435 62.100 -0.060 0.000 1.142 344 T CB -0.219 68.622 68.868 -0.046 0.000 0.866 344 T HN 0.309 nan 8.240 nan 0.000 0.444 345 R N -0.119 120.260 120.500 -0.203 0.000 2.096 345 R HA -0.015 4.325 4.340 -0.000 0.000 0.235 345 R C 1.835 178.089 176.300 -0.077 0.000 1.127 345 R CA 1.315 57.304 56.100 -0.185 0.000 0.968 345 R CB -0.292 29.826 30.300 -0.303 0.000 0.861 345 R HN 0.582 nan 8.270 nan 0.000 0.440 346 Y N -0.769 119.467 120.300 -0.106 0.000 2.578 346 Y HA -0.001 4.549 4.550 -0.000 0.000 0.297 346 Y C 0.797 176.642 175.900 -0.092 0.000 1.176 346 Y CA -0.013 58.010 58.100 -0.128 0.000 1.315 346 Y CB 0.403 38.805 38.460 -0.098 0.000 1.031 346 Y HN 0.037 nan 8.280 nan 0.000 0.524 347 S N 0.480 116.223 115.700 0.070 0.000 3.978 347 S HA -0.146 4.324 4.470 -0.000 0.000 0.402 347 S C -0.279 174.343 174.600 0.037 0.000 0.927 347 S CA 0.294 58.522 58.200 0.046 0.000 1.197 347 S CB -1.370 61.848 63.200 0.030 0.000 0.855 347 S HN 0.620 nan 8.310 nan 0.000 0.524 348 A N 1.874 124.732 122.820 0.064 0.000 3.455 348 A HA 0.549 4.869 4.320 -0.000 0.000 0.225 348 A C -2.279 175.426 177.584 0.202 0.000 1.052 348 A CA -0.420 51.679 52.037 0.103 0.000 1.005 348 A CB 0.842 19.922 19.000 0.134 0.000 1.318 348 A HN 0.475 nan 8.150 nan 0.000 0.639 349 P HA 0.252 nan 4.420 nan 0.000 0.269 349 P C -2.835 174.540 177.300 0.124 0.000 1.215 349 P CA -0.800 62.367 63.100 0.111 0.000 0.780 349 P CB 0.464 32.160 31.700 -0.007 0.000 0.898 350 P HA 0.085 nan 4.420 nan 0.000 0.277 350 P C 0.653 177.897 177.300 -0.093 0.000 1.240 350 P CA 0.087 63.112 63.100 -0.124 0.000 0.798 350 P CB 0.847 32.468 31.700 -0.131 0.000 0.979 351 G N 1.366 110.096 108.800 -0.118 0.000 2.524 351 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.210 351 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.210 351 G C 0.051 174.910 174.900 -0.067 0.000 1.187 351 G CA 0.399 45.459 45.100 -0.067 0.000 0.825 351 G HN 0.545 nan 8.290 nan 0.000 0.558 352 D N 1.361 121.709 120.400 -0.086 0.000 2.381 352 D HA 0.311 4.951 4.640 -0.000 0.000 0.235 352 D C -2.352 173.902 176.300 -0.076 0.000 1.068 352 D CA -1.725 52.238 54.000 -0.062 0.000 0.832 352 D CB 2.069 42.842 40.800 -0.045 0.000 1.101 352 D HN 0.024 nan 8.370 nan 0.000 0.515 353 P HA 0.066 nan 4.420 nan 0.000 0.263 353 P C -2.462 174.842 177.300 0.005 0.000 1.175 353 P CA -0.777 62.315 63.100 -0.012 0.000 0.761 353 P CB -0.171 31.532 31.700 0.005 0.000 0.794 354 P HA 0.133 nan 4.420 nan 0.000 0.271 354 P C -0.703 176.615 177.300 0.029 0.000 1.216 354 P CA 0.155 63.319 63.100 0.106 0.000 0.776 354 P CB 0.936 32.802 31.700 0.276 0.000 0.881 355 Q N 3.008 122.832 119.800 0.040 0.000 2.323 355 Q HA 0.399 4.739 4.340 -0.000 0.000 0.271 355 Q C -2.329 173.668 176.000 -0.005 0.000 1.048 355 Q CA -2.229 53.575 55.803 0.002 0.000 0.792 355 Q CB 2.403 31.153 28.738 0.020 0.000 1.280 355 Q HN 0.416 nan 8.270 nan 0.000 0.441 356 P HA 0.032 nan 4.420 nan 0.000 0.269 356 P C -0.755 176.412 177.300 -0.221 0.000 1.209 356 P CA 0.123 63.128 63.100 -0.158 0.000 0.776 356 P CB 1.057 32.652 31.700 -0.175 0.000 0.876 357 E N 1.479 121.467 120.200 -0.354 0.000 2.293 357 E HA 0.234 4.583 4.350 -0.000 0.000 0.270 357 E C -0.625 175.737 176.600 -0.396 0.000 0.879 357 E CA -0.440 55.810 56.400 -0.250 0.000 0.756 357 E CB 1.560 31.227 29.700 -0.056 0.000 1.208 357 E HN 0.450 nan 8.360 nan 0.000 0.428 358 Y N -0.424 120.021 120.300 0.242 0.000 2.588 358 Y HA 0.183 4.733 4.550 -0.000 0.000 0.247 358 Y C 0.311 176.468 175.900 0.429 0.000 1.157 358 Y CA -0.393 57.934 58.100 0.377 0.000 1.215 358 Y CB 1.135 39.711 38.460 0.194 0.000 1.245 358 Y HN 0.229 nan 8.280 nan 0.000 0.534 359 D N 0.917 121.448 120.400 0.219 0.000 2.462 359 D HA 0.100 4.740 4.640 -0.000 0.000 0.245 359 D C 0.882 176.931 176.300 -0.418 0.000 1.122 359 D CA -0.231 53.752 54.000 -0.028 0.000 0.864 359 D CB 1.578 42.384 40.800 0.011 0.000 1.098 359 D HN 0.158 nan 8.370 nan 0.000 0.541 360 L N 4.546 125.136 121.223 -1.055 0.000 2.051 360 L HA -0.183 4.157 4.340 -0.000 0.000 0.214 360 L C 1.616 178.150 176.870 -0.560 0.000 1.076 360 L CA 2.048 56.158 54.840 -1.216 0.000 0.758 360 L CB -0.329 40.800 42.059 -1.550 0.000 0.890 360 L HN 0.486 nan 8.230 nan 0.000 0.433 361 E N -0.828 119.143 120.200 -0.381 0.000 2.333 361 E HA -0.159 4.191 4.350 -0.000 0.000 0.198 361 E C 1.887 178.390 176.600 -0.160 0.000 1.007 361 E CA 0.824 57.093 56.400 -0.219 0.000 0.845 361 E CB -0.177 29.443 29.700 -0.132 0.000 0.766 361 E HN 0.558 nan 8.360 nan 0.000 0.507 362 L N 0.835 121.962 121.223 -0.160 0.000 2.592 362 L HA 0.204 4.544 4.340 -0.000 0.000 0.227 362 L C 0.522 177.336 176.870 -0.093 0.000 1.127 362 L CA -0.133 54.650 54.840 -0.094 0.000 0.884 362 L CB 0.227 42.256 42.059 -0.049 0.000 1.065 362 L HN 0.025 nan 8.230 nan 0.000 0.457 363 I N -0.065 120.421 120.570 -0.141 0.000 2.331 363 I HA 0.170 4.340 4.170 -0.000 0.000 0.292 363 I C -0.090 175.971 176.117 -0.092 0.000 0.998 363 I CA 0.031 61.265 61.300 -0.111 0.000 1.267 363 I CB 1.647 39.561 38.000 -0.143 0.000 1.386 363 I HN -0.097 nan 8.210 nan 0.000 0.476 364 T N 4.629 119.148 114.554 -0.057 0.000 2.770 364 T HA 0.465 4.815 4.350 -0.000 0.000 0.283 364 T C -0.366 174.314 174.700 -0.033 0.000 0.988 364 T CA -0.668 61.407 62.100 -0.041 0.000 0.957 364 T CB 1.098 69.951 68.868 -0.026 0.000 0.930 364 T HN 0.706 nan 8.240 nan 0.000 0.443 365 S N 0.693 116.374 115.700 -0.031 0.000 2.575 365 S HA 0.456 4.926 4.470 -0.000 0.000 0.278 365 S C 0.146 174.738 174.600 -0.013 0.000 1.139 365 S CA -0.806 57.375 58.200 -0.032 0.000 0.954 365 S CB 0.599 63.764 63.200 -0.059 0.000 1.054 365 S HN 0.925 nan 8.310 nan 0.000 0.483 366 C N 2.009 121.305 119.300 -0.006 0.000 4.454 366 C HA -0.171 4.289 4.460 -0.000 0.000 0.298 366 C C 1.331 176.365 174.990 0.074 0.000 1.384 366 C CA 0.649 59.681 59.018 0.022 0.000 2.002 366 C CB -3.243 24.496 27.740 -0.002 0.000 1.249 366 C HN 1.674 nan 8.230 nan 0.000 0.783 367 S N -1.551 114.180 115.700 0.053 0.000 3.476 367 S HA -0.190 4.280 4.470 -0.000 0.000 0.309 367 S C 0.253 174.893 174.600 0.066 0.000 1.222 367 S CA 1.270 59.503 58.200 0.054 0.000 0.922 367 S CB -0.876 62.368 63.200 0.072 0.000 1.023 367 S HN 1.054 nan 8.310 nan 0.000 0.591 368 S N 1.542 117.285 115.700 0.072 0.000 2.667 368 S HA 0.789 5.259 4.470 -0.000 0.000 0.292 368 S C -0.435 174.177 174.600 0.019 0.000 1.126 368 S CA -0.915 57.343 58.200 0.097 0.000 0.881 368 S CB 1.891 65.212 63.200 0.202 0.000 1.132 368 S HN 0.595 nan 8.310 nan 0.000 0.492 369 N N -0.795 117.905 118.700 -0.000 0.000 2.610 369 N HA 0.468 5.208 4.740 -0.000 0.000 0.264 369 N C -1.639 173.798 175.510 -0.122 0.000 1.348 369 N CA -0.585 52.421 53.050 -0.074 0.000 0.819 369 N CB 1.145 39.583 38.487 -0.082 0.000 1.521 369 N HN 0.343 nan 8.380 nan 0.000 0.497 370 V N 0.431 120.240 119.914 -0.176 0.000 2.607 370 V HA 0.473 4.593 4.120 -0.000 0.000 0.289 370 V C 0.422 176.382 176.094 -0.224 0.000 1.053 370 V CA -0.072 62.099 62.300 -0.215 0.000 0.996 370 V CB 1.061 32.745 31.823 -0.232 0.000 0.995 370 V HN 0.849 nan 8.190 nan 0.000 0.476 371 S N 2.630 118.119 115.700 -0.352 0.000 2.685 371 S HA 0.821 5.291 4.470 -0.000 0.000 0.282 371 S C -1.167 173.351 174.600 -0.136 0.000 1.159 371 S CA -0.501 57.533 58.200 -0.276 0.000 0.833 371 S CB 2.085 65.080 63.200 -0.342 0.000 1.151 371 S HN 0.422 nan 8.310 nan 0.000 0.485 372 V N 1.324 121.247 119.914 0.015 0.000 2.715 372 V HA 0.980 5.100 4.120 -0.000 0.000 0.310 372 V C 0.312 176.385 176.094 -0.035 0.000 1.054 372 V CA -0.160 62.104 62.300 -0.061 0.000 0.928 372 V CB 0.999 32.675 31.823 -0.244 0.000 1.007 372 V HN 1.131 nan 8.190 nan 0.000 0.437 373 A N 2.497 125.130 122.820 -0.312 0.000 2.535 373 A HA 0.887 5.207 4.320 -0.000 0.000 0.296 373 A C -1.371 175.698 177.584 -0.858 0.000 1.248 373 A CA -0.588 51.085 52.037 -0.607 0.000 0.686 373 A CB 1.802 20.306 19.000 -0.827 0.000 1.315 373 A HN 0.838 nan 8.150 nan 0.000 0.460 374 H N 0.492 119.220 119.070 -0.569 0.000 2.679 374 H HA 0.395 4.951 4.556 -0.000 0.000 0.360 374 H C -1.184 173.856 175.328 -0.480 0.000 1.105 374 H CA -0.320 55.414 56.048 -0.523 0.000 1.196 374 H CB 1.830 31.204 29.762 -0.647 0.000 1.636 374 H HN 0.926 nan 8.280 nan 0.000 0.531 375 D N 0.996 121.326 120.400 -0.118 0.000 2.440 375 D HA 0.258 4.898 4.640 -0.000 0.000 0.269 375 D C 1.443 177.821 176.300 0.131 0.000 1.249 375 D CA -0.283 53.707 54.000 -0.016 0.000 1.055 375 D CB 0.451 41.239 40.800 -0.019 0.000 1.104 375 D HN 0.415 nan 8.370 nan 0.000 0.561 376 A N 0.041 122.934 122.820 0.121 0.000 1.873 376 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 376 A C 2.117 179.765 177.584 0.106 0.000 1.193 376 A CA 3.177 55.285 52.037 0.118 0.000 0.629 376 A CB -1.630 17.408 19.000 0.064 0.000 0.826 376 A HN 0.711 nan 8.150 nan 0.000 0.447 377 S N -1.752 113.990 115.700 0.070 0.000 2.500 377 S HA 0.268 4.738 4.470 -0.000 0.000 0.239 377 S C 1.546 176.181 174.600 0.059 0.000 0.989 377 S CA 1.345 59.575 58.200 0.050 0.000 0.951 377 S CB -0.558 62.662 63.200 0.033 0.000 0.759 377 S HN 2.126 nan 8.310 nan 0.000 0.523 378 G N 0.903 109.760 108.800 0.095 0.000 2.175 378 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 378 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 378 G C -0.034 174.916 174.900 0.083 0.000 0.982 378 G CA 0.138 45.279 45.100 0.069 0.000 0.641 378 G HN 0.780 nan 8.290 nan 0.000 0.527 379 K N 0.799 121.236 120.400 0.061 0.000 2.401 379 K HA 0.361 4.681 4.320 -0.000 0.000 0.278 379 K C 0.870 177.482 176.600 0.020 0.000 1.018 379 K CA -0.562 55.749 56.287 0.040 0.000 0.981 379 K CB 0.293 32.795 32.500 0.004 0.000 0.933 379 K HN 0.302 nan 8.250 nan 0.000 0.477 380 R N 2.776 123.262 120.500 -0.024 0.000 2.489 380 R HA 0.128 4.468 4.340 -0.000 0.000 0.287 380 R C -1.137 174.969 176.300 -0.323 0.000 1.053 380 R CA -0.196 55.745 56.100 -0.266 0.000 1.036 380 R CB 0.526 30.692 30.300 -0.223 0.000 0.966 380 R HN 0.366 nan 8.270 nan 0.000 0.432 381 V N 5.453 125.113 119.914 -0.424 0.000 2.789 381 V HA 0.302 4.422 4.120 -0.000 0.000 0.311 381 V C -1.106 174.833 176.094 -0.258 0.000 1.073 381 V CA -0.834 61.292 62.300 -0.290 0.000 0.921 381 V CB 1.855 33.572 31.823 -0.178 0.000 1.009 381 V HN 0.663 nan 8.190 nan 0.000 0.426 382 Y N 4.462 124.755 120.300 -0.012 0.000 2.308 382 Y HA 0.669 5.219 4.550 -0.000 0.000 0.329 382 Y C -0.074 175.890 175.900 0.106 0.000 1.111 382 Y CA -0.194 57.911 58.100 0.008 0.000 1.179 382 Y CB 1.436 39.860 38.460 -0.061 0.000 1.201 382 Y HN 0.743 nan 8.280 nan 0.000 0.483 383 Y N 0.629 120.985 120.300 0.092 0.000 2.670 383 Y HA 0.682 5.232 4.550 -0.000 0.000 0.334 383 Y C -2.360 173.576 175.900 0.060 0.000 1.185 383 Y CA -2.044 56.081 58.100 0.042 0.000 1.053 383 Y CB 0.661 39.119 38.460 -0.004 0.000 1.298 383 Y HN 0.434 nan 8.280 nan 0.000 0.459 384 L N 2.026 123.244 121.223 -0.008 0.000 2.295 384 L HA 0.772 5.112 4.340 -0.000 0.000 0.285 384 L C 0.010 176.974 176.870 0.156 0.000 1.035 384 L CA 0.318 55.136 54.840 -0.037 0.000 0.806 384 L CB 1.463 43.533 42.059 0.018 0.000 1.214 384 L HN 1.047 nan 8.230 nan 0.000 0.426 385 T N 4.268 118.906 114.554 0.139 0.000 2.716 385 T HA 0.881 5.231 4.350 -0.000 0.000 0.286 385 T C -1.198 173.673 174.700 0.285 0.000 1.052 385 T CA -0.584 61.746 62.100 0.383 0.000 1.024 385 T CB 1.204 70.246 68.868 0.291 0.000 1.349 385 T HN 0.829 nan 8.240 nan 0.000 0.525 386 R N 0.509 121.120 120.500 0.184 0.000 2.728 386 R HA 0.537 4.877 4.340 -0.000 0.000 0.274 386 R C -1.799 174.345 176.300 -0.259 0.000 1.030 386 R CA -0.961 55.105 56.100 -0.057 0.000 0.876 386 R CB 0.267 30.475 30.300 -0.154 0.000 1.259 386 R HN 0.577 nan 8.270 nan 0.000 0.468 387 D N 1.568 121.809 120.400 -0.264 0.000 2.458 387 D HA 0.113 4.753 4.640 -0.000 0.000 0.243 387 D C -1.394 174.545 176.300 -0.603 0.000 1.146 387 D CA -1.516 52.282 54.000 -0.338 0.000 0.877 387 D CB 1.173 41.853 40.800 -0.200 0.000 1.176 387 D HN 0.337 nan 8.370 nan 0.000 0.461 388 P HA -0.004 nan 4.420 nan 0.000 0.255 388 P C 0.823 177.816 177.300 -0.512 0.000 1.248 388 P CA 0.164 62.636 63.100 -1.046 0.000 0.807 388 P CB 0.406 31.330 31.700 -1.294 0.000 1.150 389 T N 0.213 114.577 114.554 -0.317 0.000 2.607 389 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 389 T C 1.801 176.434 174.700 -0.112 0.000 1.049 389 T CA 2.516 64.521 62.100 -0.158 0.000 1.162 389 T CB -1.180 67.636 68.868 -0.086 0.000 0.863 389 T HN 0.198 nan 8.240 nan 0.000 0.424 390 T N 2.165 116.654 114.554 -0.108 0.000 2.708 390 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 390 T C -0.547 174.100 174.700 -0.088 0.000 1.037 390 T CA 1.224 63.286 62.100 -0.064 0.000 1.146 390 T CB -1.174 67.684 68.868 -0.017 0.000 0.865 390 T HN 0.345 nan 8.240 nan 0.000 0.435 391 P HA 0.045 nan 4.420 nan 0.000 0.217 391 P C 1.451 178.768 177.300 0.028 0.000 1.150 391 P CA 0.819 63.890 63.100 -0.049 0.000 0.832 391 P CB -0.131 31.485 31.700 -0.141 0.000 0.787 392 L N -1.380 119.818 121.223 -0.043 0.000 2.109 392 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 392 L C 2.430 179.335 176.870 0.058 0.000 1.086 392 L CA 1.270 56.119 54.840 0.015 0.000 0.760 392 L CB -1.064 40.966 42.059 -0.048 0.000 0.910 392 L HN -0.059 nan 8.230 nan 0.000 0.437 393 A N 0.276 123.117 122.820 0.035 0.000 1.902 393 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 393 A C 2.364 180.017 177.584 0.114 0.000 1.181 393 A CA 1.425 53.504 52.037 0.070 0.000 0.623 393 A CB -0.420 18.599 19.000 0.032 0.000 0.818 393 A HN 0.314 nan 8.150 nan 0.000 0.443 394 R N -0.650 119.894 120.500 0.074 0.000 2.115 394 R HA 0.026 4.366 4.340 -0.000 0.000 0.226 394 R C 2.386 178.851 176.300 0.274 0.000 1.100 394 R CA 0.944 57.111 56.100 0.113 0.000 0.980 394 R CB -0.360 29.946 30.300 0.010 0.000 0.875 394 R HN 0.508 nan 8.270 nan 0.000 0.445 395 A N 1.224 124.225 122.820 0.303 0.000 1.930 395 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 395 A C 2.331 180.153 177.584 0.396 0.000 1.175 395 A CA 1.544 53.886 52.037 0.508 0.000 0.627 395 A CB -0.486 18.813 19.000 0.499 0.000 0.815 395 A HN 0.371 nan 8.150 nan 0.000 0.443 396 A N -1.174 121.787 122.820 0.235 0.000 1.877 396 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 396 A C 2.108 179.805 177.584 0.187 0.000 1.186 396 A CA 1.402 53.531 52.037 0.152 0.000 0.620 396 A CB -0.872 18.201 19.000 0.122 0.000 0.822 396 A HN 0.819 nan 8.150 nan 0.000 0.443 397 W N 1.036 122.384 121.300 0.080 0.000 2.355 397 W HA -0.141 4.519 4.660 -0.000 0.000 0.309 397 W C 1.661 178.245 176.519 0.109 0.000 1.206 397 W CA 1.931 59.314 57.345 0.063 0.000 1.284 397 W CB -0.383 29.098 29.460 0.035 0.000 1.145 397 W HN 0.550 nan 8.180 nan 0.000 0.502 398 E N -0.807 119.690 120.200 0.495 0.000 2.409 398 E HA -0.128 4.222 4.350 -0.000 0.000 0.198 398 E C 1.922 178.758 176.600 0.393 0.000 1.024 398 E CA 1.336 58.019 56.400 0.471 0.000 0.861 398 E CB -0.088 29.941 29.700 0.547 0.000 0.788 398 E HN 0.087 nan 8.360 nan 0.000 0.521 399 T N 0.042 114.774 114.554 0.298 0.000 2.942 399 T HA -0.018 4.332 4.350 -0.000 0.000 0.265 399 T C 1.670 176.388 174.700 0.030 0.000 1.062 399 T CA 1.159 63.359 62.100 0.167 0.000 1.139 399 T CB 0.135 69.091 68.868 0.146 0.000 0.883 399 T HN 0.210 nan 8.240 nan 0.000 0.468 400 A N 0.094 122.889 122.820 -0.041 0.000 2.382 400 A HA 0.559 4.879 4.320 -0.000 0.000 0.228 400 A C 0.889 178.358 177.584 -0.192 0.000 1.217 400 A CA -0.193 51.758 52.037 -0.144 0.000 0.923 400 A CB 0.361 19.236 19.000 -0.208 0.000 0.979 400 A HN 0.209 nan 8.150 nan 0.000 0.515 401 R N -0.131 120.297 120.500 -0.121 0.000 2.564 401 R HA 0.450 4.790 4.340 -0.000 0.000 0.284 401 R C -1.566 174.797 176.300 0.104 0.000 1.031 401 R CA -0.460 55.593 56.100 -0.079 0.000 0.904 401 R CB 0.502 30.763 30.300 -0.064 0.000 1.199 401 R HN 0.523 nan 8.270 nan 0.000 0.443 402 H N 1.320 120.476 119.070 0.143 0.000 2.722 402 H HA 0.334 4.890 4.556 -0.000 0.000 0.328 402 H C 0.027 175.445 175.328 0.150 0.000 1.067 402 H CA 0.258 56.396 56.048 0.150 0.000 1.447 402 H CB 1.120 30.941 29.762 0.099 0.000 1.469 402 H HN 0.677 nan 8.280 nan 0.000 0.544 403 T N 0.213 114.932 114.554 0.275 0.000 2.924 403 T HA 0.184 4.534 4.350 -0.000 0.000 0.291 403 T C -1.634 173.110 174.700 0.073 0.000 1.045 403 T CA -2.052 60.144 62.100 0.160 0.000 1.015 403 T CB 1.930 70.884 68.868 0.142 0.000 1.103 403 T HN 0.373 nan 8.240 nan 0.000 0.496 404 P HA 0.010 nan 4.420 nan 0.000 0.219 404 P C 0.384 177.680 177.300 -0.007 0.000 1.146 404 P CA 0.551 63.630 63.100 -0.035 0.000 0.808 404 P CB 0.173 31.839 31.700 -0.057 0.000 0.779 405 V N 1.173 121.082 119.914 -0.007 0.000 2.525 405 V HA 0.332 4.452 4.120 -0.000 0.000 0.299 405 V C -1.003 175.065 176.094 -0.043 0.000 1.034 405 V CA -1.036 61.247 62.300 -0.028 0.000 0.863 405 V CB 1.470 33.272 31.823 -0.034 0.000 0.999 405 V HN -0.068 nan 8.190 nan 0.000 0.423 406 N N 4.965 123.594 118.700 -0.118 0.000 2.482 406 N HA 0.094 4.834 4.740 -0.000 0.000 0.242 406 N C 1.299 176.596 175.510 -0.354 0.000 1.100 406 N CA 0.551 53.456 53.050 -0.240 0.000 0.946 406 N CB 1.750 39.948 38.487 -0.481 0.000 1.227 406 N HN 0.909 nan 8.380 nan 0.000 0.508 407 S N 2.282 117.894 115.700 -0.146 0.000 2.402 407 S HA -0.109 4.361 4.470 -0.000 0.000 0.229 407 S C 1.825 176.372 174.600 -0.087 0.000 1.021 407 S CA 0.170 58.318 58.200 -0.087 0.000 0.974 407 S CB -0.372 62.828 63.200 -0.001 0.000 0.800 407 S HN 0.797 nan 8.310 nan 0.000 0.484 408 W N 1.384 122.595 121.300 -0.149 0.000 2.363 408 W HA -0.005 4.655 4.660 -0.000 0.000 0.296 408 W C 1.691 178.121 176.519 -0.149 0.000 1.212 408 W CA 0.456 57.660 57.345 -0.234 0.000 1.260 408 W CB -1.104 27.811 29.460 -0.908 0.000 1.131 408 W HN 0.357 nan 8.180 nan 0.000 0.530 409 L N 2.865 123.392 121.223 -1.159 0.000 2.056 409 L HA 0.153 4.493 4.340 -0.000 0.000 0.207 409 L C 2.657 179.324 176.870 -0.338 0.000 1.078 409 L CA 2.774 57.040 54.840 -0.955 0.000 0.749 409 L CB -1.403 39.875 42.059 -1.302 0.000 0.901 409 L HN 0.049 nan 8.230 nan 0.000 0.433 410 G N -0.689 107.941 108.800 -0.283 0.000 2.418 410 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 410 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 410 G C 1.461 176.381 174.900 0.034 0.000 1.158 410 G CA 0.751 45.781 45.100 -0.117 0.000 0.771 410 G HN 0.440 nan 8.290 nan 0.000 0.545 411 N N 0.582 119.351 118.700 0.116 0.000 2.188 411 N HA -0.013 4.727 4.740 -0.000 0.000 0.184 411 N C 2.243 177.905 175.510 0.254 0.000 1.018 411 N CA 0.620 53.863 53.050 0.322 0.000 0.858 411 N CB -0.167 38.554 38.487 0.390 0.000 0.989 411 N HN 0.337 nan 8.380 nan 0.000 0.426 412 I N 0.963 121.635 120.570 0.169 0.000 2.226 412 I HA -0.221 3.948 4.170 -0.000 0.000 0.245 412 I C 2.030 178.204 176.117 0.096 0.000 1.100 412 I CA 0.868 62.248 61.300 0.134 0.000 1.374 412 I CB -0.161 37.981 38.000 0.238 0.000 1.057 412 I HN 0.044 nan 8.210 nan 0.000 0.413 413 I N -0.007 120.627 120.570 0.105 0.000 2.142 413 I HA -0.308 3.862 4.170 -0.000 0.000 0.240 413 I C 2.497 178.729 176.117 0.190 0.000 1.078 413 I CA 1.311 62.697 61.300 0.143 0.000 1.343 413 I CB -0.246 37.818 38.000 0.107 0.000 1.046 413 I HN 0.226 nan 8.210 nan 0.000 0.405 414 M N -0.741 118.905 119.600 0.077 0.000 2.288 414 M HA -0.102 4.378 4.480 -0.000 0.000 0.266 414 M C 1.063 177.149 176.300 -0.355 0.000 1.072 414 M CA 1.657 56.900 55.300 -0.094 0.000 1.132 414 M CB -0.755 31.705 32.600 -0.233 0.000 1.386 414 M HN 0.210 nan 8.290 nan 0.000 0.432 415 Y N -0.733 119.550 120.300 -0.029 0.000 2.734 415 Y HA 0.476 5.026 4.550 -0.000 0.000 0.278 415 Y C 1.775 177.416 175.900 -0.431 0.000 1.108 415 Y CA -0.232 57.739 58.100 -0.216 0.000 1.211 415 Y CB -0.711 37.583 38.460 -0.276 0.000 1.182 415 Y HN 0.156 nan 8.280 nan 0.000 0.547 416 A N 1.055 123.662 122.820 -0.355 0.000 1.958 416 A HA -0.188 4.132 4.320 -0.000 0.000 0.221 416 A C -0.482 176.844 177.584 -0.429 0.000 1.178 416 A CA 1.792 53.609 52.037 -0.367 0.000 0.642 416 A CB -1.363 17.443 19.000 -0.323 0.000 0.816 416 A HN 0.300 nan 8.150 nan 0.000 0.453 417 P HA 0.033 nan 4.420 nan 0.000 0.241 417 P C 0.624 177.715 177.300 -0.347 0.000 1.191 417 P CA 1.147 64.006 63.100 -0.402 0.000 0.771 417 P CB -0.295 31.183 31.700 -0.371 0.000 0.929 418 T N -2.621 111.719 114.554 -0.357 0.000 2.899 418 T HA 0.129 4.479 4.350 -0.000 0.000 0.295 418 T C 1.106 175.411 174.700 -0.659 0.000 1.033 418 T CA -0.651 61.191 62.100 -0.431 0.000 1.084 418 T CB 0.623 69.056 68.868 -0.724 0.000 0.979 418 T HN -0.178 nan 8.240 nan 0.000 0.532 419 L N 2.151 122.888 121.223 -0.811 0.000 1.994 419 L HA 0.026 4.366 4.340 -0.000 0.000 0.208 419 L C 2.447 178.997 176.870 -0.533 0.000 1.071 419 L CA 1.741 56.055 54.840 -0.877 0.000 0.745 419 L CB -1.005 40.437 42.059 -1.027 0.000 0.892 419 L HN 0.931 nan 8.230 nan 0.000 0.431 420 W N -0.581 120.513 121.300 -0.343 0.000 2.402 420 W HA 0.035 4.695 4.660 -0.000 0.000 0.286 420 W C 1.966 178.351 176.519 -0.224 0.000 1.221 420 W CA 0.836 58.017 57.345 -0.273 0.000 1.257 420 W CB -1.386 27.949 29.460 -0.208 0.000 1.120 420 W HN 0.342 nan 8.180 nan 0.000 0.551 421 A N 1.947 124.251 122.820 -0.861 0.000 1.898 421 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 421 A C 2.265 179.668 177.584 -0.301 0.000 1.181 421 A CA 1.750 53.428 52.037 -0.600 0.000 0.620 421 A CB -0.748 17.741 19.000 -0.852 0.000 0.819 421 A HN 0.291 nan 8.150 nan 0.000 0.442 422 R N -0.957 119.290 120.500 -0.422 0.000 2.057 422 R HA 0.048 4.388 4.340 -0.000 0.000 0.229 422 R C 2.267 178.360 176.300 -0.346 0.000 1.136 422 R CA 1.689 57.554 56.100 -0.391 0.000 0.952 422 R CB -0.361 29.566 30.300 -0.622 0.000 0.848 422 R HN 0.496 nan 8.270 nan 0.000 0.430 423 M N -0.200 119.066 119.600 -0.558 0.000 2.288 423 M HA -0.021 4.459 4.480 -0.000 0.000 0.266 423 M C 1.928 178.177 176.300 -0.085 0.000 1.072 423 M CA 1.476 56.557 55.300 -0.366 0.000 1.132 423 M CB 0.100 32.424 32.600 -0.460 0.000 1.386 423 M HN 0.138 nan 8.290 nan 0.000 0.432 424 I N -1.241 119.123 120.570 -0.344 0.000 2.962 424 I HA -0.099 4.071 4.170 -0.000 0.000 0.246 424 I C 1.984 177.919 176.117 -0.304 0.000 1.091 424 I CA 0.106 60.929 61.300 -0.794 0.000 1.469 424 I CB -0.248 37.224 38.000 -0.879 0.000 1.324 424 I HN 0.082 nan 8.210 nan 0.000 0.461 425 L N 0.629 121.855 121.223 0.005 0.000 1.989 425 L HA -0.202 4.138 4.340 -0.000 0.000 0.211 425 L C 2.570 179.734 176.870 0.489 0.000 1.071 425 L CA 2.185 57.227 54.840 0.336 0.000 0.749 425 L CB -0.683 41.594 42.059 0.364 0.000 0.890 425 L HN 0.198 nan 8.230 nan 0.000 0.431 426 M N -1.493 118.345 119.600 0.396 0.000 2.086 426 M HA -0.221 4.259 4.480 -0.000 0.000 0.261 426 M C 2.240 179.026 176.300 0.810 0.000 1.067 426 M CA 2.401 58.032 55.300 0.552 0.000 1.116 426 M CB -0.689 32.009 32.600 0.164 0.000 1.348 426 M HN 0.544 nan 8.290 nan 0.000 0.407 427 T N -2.288 112.736 114.554 0.783 0.000 2.674 427 T HA -0.260 4.090 4.350 -0.000 0.000 0.265 427 T C 1.635 176.643 174.700 0.514 0.000 1.039 427 T CA 1.958 64.510 62.100 0.754 0.000 1.150 427 T CB -0.812 68.523 68.868 0.778 0.000 0.864 427 T HN 0.465 nan 8.240 nan 0.000 0.427 428 H N 0.754 120.017 119.070 0.322 0.000 2.267 428 H HA 0.012 4.568 4.556 -0.000 0.000 0.297 428 H C 1.805 177.043 175.328 -0.151 0.000 1.080 428 H CA 2.001 58.111 56.048 0.103 0.000 1.278 428 H CB -0.767 28.913 29.762 -0.137 0.000 1.365 428 H HN 0.462 nan 8.280 nan 0.000 0.489 429 F N -1.238 118.682 119.950 -0.050 0.000 2.259 429 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 429 F C 1.954 177.588 175.800 -0.276 0.000 1.088 429 F CA 0.513 58.251 58.000 -0.435 0.000 1.358 429 F CB -0.308 38.086 39.000 -1.011 0.000 1.040 429 F HN 0.150 nan 8.300 nan 0.000 0.505 430 F N -0.591 119.446 119.950 0.146 0.000 2.259 430 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 430 F C 2.689 178.511 175.800 0.038 0.000 1.088 430 F CA 1.334 59.434 58.000 0.166 0.000 1.358 430 F CB -0.801 38.395 39.000 0.327 0.000 1.040 430 F HN -0.112 nan 8.300 nan 0.000 0.505 431 S N 0.450 116.226 115.700 0.126 0.000 2.356 431 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 431 S C 2.168 176.727 174.600 -0.068 0.000 1.032 431 S CA 1.551 59.755 58.200 0.008 0.000 1.005 431 S CB -0.469 62.716 63.200 -0.024 0.000 0.867 431 S HN 0.326 nan 8.310 nan 0.000 0.449 432 I N 1.334 121.797 120.570 -0.178 0.000 2.179 432 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 432 I C 2.215 178.285 176.117 -0.078 0.000 1.088 432 I CA 1.178 62.374 61.300 -0.173 0.000 1.357 432 I CB -0.370 37.459 38.000 -0.284 0.000 1.051 432 I HN 0.317 nan 8.210 nan 0.000 0.409 433 L N -0.014 121.162 121.223 -0.078 0.000 2.083 433 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 433 L C 2.524 179.395 176.870 0.001 0.000 1.083 433 L CA 1.176 55.992 54.840 -0.041 0.000 0.752 433 L CB -0.518 41.472 42.059 -0.115 0.000 0.899 433 L HN 0.294 nan 8.230 nan 0.000 0.433 434 L N -0.222 121.013 121.223 0.020 0.000 1.994 434 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 434 L C 2.877 179.757 176.870 0.016 0.000 1.071 434 L CA 1.297 56.161 54.840 0.039 0.000 0.745 434 L CB -0.590 41.499 42.059 0.050 0.000 0.892 434 L HN 0.239 nan 8.230 nan 0.000 0.431 435 A N -1.091 121.728 122.820 -0.002 0.000 2.024 435 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 435 A C 2.041 179.627 177.584 0.004 0.000 1.164 435 A CA 1.400 53.433 52.037 -0.006 0.000 0.643 435 A CB -0.226 18.761 19.000 -0.022 0.000 0.806 435 A HN 0.460 nan 8.150 nan 0.000 0.451 436 Q N -0.879 118.927 119.800 0.009 0.000 2.282 436 Q HA 0.089 4.429 4.340 -0.000 0.000 0.206 436 Q C -0.534 175.481 176.000 0.025 0.000 0.878 436 Q CA 0.394 56.210 55.803 0.022 0.000 0.944 436 Q CB 0.144 28.902 28.738 0.035 0.000 1.100 436 Q HN 0.794 nan 8.270 nan 0.000 0.509 437 E N 0.806 121.021 120.200 0.025 0.000 2.320 437 E HA -0.238 4.112 4.350 -0.000 0.000 0.234 437 E C -0.403 176.218 176.600 0.034 0.000 1.183 437 E CA 0.279 56.697 56.400 0.031 0.000 0.713 437 E CB -1.371 28.346 29.700 0.028 0.000 1.226 437 E HN 0.438 nan 8.360 nan 0.000 0.382 438 Q N -0.147 119.674 119.800 0.034 0.000 2.182 438 Q HA 0.238 4.578 4.340 -0.000 0.000 0.305 438 Q C 1.479 177.503 176.000 0.039 0.000 0.880 438 Q CA -0.242 55.584 55.803 0.038 0.000 1.131 438 Q CB 0.493 29.256 28.738 0.041 0.000 1.237 438 Q HN 0.383 nan 8.270 nan 0.000 0.447 439 L N 0.018 121.268 121.223 0.044 0.000 2.141 439 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 439 L C 2.006 178.918 176.870 0.069 0.000 1.094 439 L CA 1.403 56.274 54.840 0.053 0.000 0.763 439 L CB 0.064 42.185 42.059 0.104 0.000 0.908 439 L HN 0.347 nan 8.230 nan 0.000 0.437 440 E N 0.332 120.570 120.200 0.065 0.000 2.479 440 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 440 E C 0.688 177.322 176.600 0.058 0.000 1.049 440 E CA -0.161 56.278 56.400 0.064 0.000 0.870 440 E CB 0.441 30.175 29.700 0.057 0.000 0.944 440 E HN 0.100 nan 8.360 nan 0.000 0.492 441 K N 1.159 121.592 120.400 0.055 0.000 2.312 441 K HA 0.272 4.591 4.320 -0.000 0.000 0.287 441 K C -0.658 175.978 176.600 0.060 0.000 1.062 441 K CA -0.260 56.058 56.287 0.051 0.000 0.934 441 K CB 0.826 33.351 32.500 0.042 0.000 1.027 441 K HN 0.059 nan 8.250 nan 0.000 0.478 442 A N 5.261 128.118 122.820 0.062 0.000 2.511 442 A HA 0.275 4.595 4.320 -0.000 0.000 0.242 442 A C -0.456 177.167 177.584 0.065 0.000 1.069 442 A CA -0.044 52.037 52.037 0.073 0.000 0.763 442 A CB 0.096 19.150 19.000 0.090 0.000 1.001 442 A HN 0.773 nan 8.150 nan 0.000 0.498 443 L N 2.000 123.253 121.223 0.050 0.000 2.370 443 L HA 0.383 4.723 4.340 -0.000 0.000 0.266 443 L C -0.776 176.103 176.870 0.015 0.000 1.002 443 L CA -1.041 53.812 54.840 0.022 0.000 0.818 443 L CB 2.097 44.146 42.059 -0.018 0.000 1.325 443 L HN 0.602 nan 8.230 nan 0.000 0.418 444 D N 1.282 121.699 120.400 0.029 0.000 2.302 444 D HA 0.465 5.105 4.640 -0.000 0.000 0.248 444 D C -0.418 175.858 176.300 -0.040 0.000 1.094 444 D CA 0.015 54.047 54.000 0.053 0.000 0.897 444 D CB 1.727 42.585 40.800 0.096 0.000 1.200 444 D HN 0.617 nan 8.370 nan 0.000 0.429 445 C N 0.186 119.469 119.300 -0.030 0.000 3.291 445 C HA 0.624 5.084 4.460 -0.000 0.000 0.316 445 C C -1.045 173.926 174.990 -0.030 0.000 1.391 445 C CA -0.857 58.103 59.018 -0.096 0.000 1.394 445 C CB 1.564 29.183 27.740 -0.201 0.000 1.744 445 C HN 0.520 nan 8.230 nan 0.000 0.461 446 Q N 0.565 120.337 119.800 -0.046 0.000 2.333 446 Q HA 0.757 5.097 4.340 -0.000 0.000 0.267 446 Q C -1.351 174.630 176.000 -0.033 0.000 1.012 446 Q CA -0.375 55.430 55.803 0.003 0.000 0.824 446 Q CB 2.181 30.931 28.738 0.020 0.000 1.290 446 Q HN 0.741 nan 8.270 nan 0.000 0.449 447 I N 2.636 123.196 120.570 -0.016 0.000 2.500 447 I HA 0.193 4.363 4.170 -0.000 0.000 0.286 447 I C -0.724 175.447 176.117 0.090 0.000 1.063 447 I CA -0.552 60.660 61.300 -0.146 0.000 1.062 447 I CB 1.157 38.771 38.000 -0.643 0.000 1.223 447 I HN 0.815 nan 8.210 nan 0.000 0.435 448 Y N 5.077 125.442 120.300 0.108 0.000 3.305 448 Y HA -0.317 4.232 4.550 -0.000 0.000 0.212 448 Y C 1.595 177.499 175.900 0.006 0.000 1.248 448 Y CA 0.269 58.431 58.100 0.103 0.000 1.359 448 Y CB -1.177 37.359 38.460 0.126 0.000 1.407 448 Y HN 1.041 nan 8.280 nan 0.000 0.572 449 G N -1.327 107.588 108.800 0.191 0.000 2.284 449 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.261 449 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.261 449 G C 0.243 175.209 174.900 0.109 0.000 0.997 449 G CA 0.125 45.296 45.100 0.118 0.000 0.621 449 G HN 1.420 nan 8.290 nan 0.000 0.534 450 A N -0.486 122.415 122.820 0.135 0.000 2.327 450 A HA 0.622 4.942 4.320 -0.000 0.000 0.283 450 A C 0.678 178.201 177.584 -0.102 0.000 1.127 450 A CA 0.440 52.455 52.037 -0.038 0.000 0.810 450 A CB 0.913 19.828 19.000 -0.141 0.000 1.066 450 A HN 1.572 nan 8.150 nan 0.000 0.492 451 C N 3.089 122.277 119.300 -0.187 0.000 2.347 451 C HA 0.739 5.199 4.460 -0.000 0.000 0.353 451 C C -0.985 173.840 174.990 -0.275 0.000 1.273 451 C CA -0.458 58.519 59.018 -0.069 0.000 1.861 451 C CB -1.555 26.245 27.740 0.099 0.000 2.420 451 C HN 0.638 nan 8.230 nan 0.000 0.542 452 Y N 2.945 123.155 120.300 -0.150 0.000 2.485 452 Y HA 0.485 5.035 4.550 -0.000 0.000 0.345 452 Y C 0.430 176.315 175.900 -0.026 0.000 0.998 452 Y CA -0.458 57.493 58.100 -0.248 0.000 1.059 452 Y CB 1.816 39.980 38.460 -0.494 0.000 1.234 452 Y HN 0.586 nan 8.280 nan 0.000 0.461 453 S N 3.620 119.477 115.700 0.261 0.000 2.448 453 S HA 0.731 5.201 4.470 -0.000 0.000 0.320 453 S C -0.960 173.753 174.600 0.190 0.000 1.071 453 S CA -0.315 58.060 58.200 0.292 0.000 1.113 453 S CB -0.449 63.015 63.200 0.440 0.000 0.972 453 S HN 0.535 nan 8.310 nan 0.000 0.465 454 I N 3.655 124.293 120.570 0.115 0.000 2.647 454 I HA 0.396 4.566 4.170 -0.000 0.000 0.295 454 I C -0.375 175.784 176.117 0.070 0.000 1.078 454 I CA -0.724 60.632 61.300 0.093 0.000 1.048 454 I CB 2.352 40.399 38.000 0.078 0.000 1.239 454 I HN 0.525 nan 8.210 nan 0.000 0.421 455 E N 6.094 126.343 120.200 0.080 0.000 2.174 455 E HA 0.216 4.566 4.350 -0.000 0.000 0.282 455 E C -1.916 174.743 176.600 0.098 0.000 0.992 455 E CA -1.605 54.843 56.400 0.081 0.000 0.803 455 E CB 1.311 31.059 29.700 0.080 0.000 1.090 455 E HN 0.298 nan 8.360 nan 0.000 0.396 456 P HA -0.207 nan 4.420 nan 0.000 0.217 456 P C 1.043 178.501 177.300 0.263 0.000 1.148 456 P CA 1.168 64.355 63.100 0.146 0.000 0.834 456 P CB 0.210 31.914 31.700 0.007 0.000 0.783 457 L N -0.869 120.476 121.223 0.203 0.000 2.265 457 L HA -0.157 4.183 4.340 -0.000 0.000 0.215 457 L C 1.585 178.552 176.870 0.163 0.000 1.117 457 L CA 1.272 56.241 54.840 0.215 0.000 0.782 457 L CB -0.708 41.438 42.059 0.145 0.000 0.914 457 L HN 0.008 nan 8.230 nan 0.000 0.441 458 D N -0.268 120.210 120.400 0.130 0.000 2.347 458 D HA -0.030 4.610 4.640 -0.000 0.000 0.213 458 D C 2.332 178.689 176.300 0.095 0.000 0.985 458 D CA 0.379 54.427 54.000 0.079 0.000 0.879 458 D CB 0.230 41.059 40.800 0.048 0.000 0.919 458 D HN 0.293 nan 8.370 nan 0.000 0.526 459 L N 1.035 122.362 121.223 0.175 0.000 2.021 459 L HA -0.210 4.130 4.340 -0.000 0.000 0.215 459 L C -0.430 176.547 176.870 0.179 0.000 1.074 459 L CA 1.727 56.690 54.840 0.204 0.000 0.760 459 L CB -1.654 40.605 42.059 0.332 0.000 0.889 459 L HN 0.062 nan 8.230 nan 0.000 0.433 460 P HA -0.228 nan 4.420 nan 0.000 0.215 460 P C 1.477 178.847 177.300 0.116 0.000 1.163 460 P CA 1.526 64.676 63.100 0.084 0.000 0.894 460 P CB -0.041 31.570 31.700 -0.148 0.000 0.791 461 Q N -0.975 118.827 119.800 0.002 0.000 2.084 461 Q HA -0.117 4.222 4.340 -0.000 0.000 0.202 461 Q C 2.296 178.279 176.000 -0.028 0.000 0.978 461 Q CA 1.200 56.985 55.803 -0.030 0.000 0.844 461 Q CB -0.697 27.999 28.738 -0.069 0.000 0.898 461 Q HN 0.297 nan 8.270 nan 0.000 0.426 462 I N 0.809 121.361 120.570 -0.030 0.000 2.163 462 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 462 I C 2.299 178.406 176.117 -0.017 0.000 1.085 462 I CA 1.301 62.545 61.300 -0.094 0.000 1.347 462 I CB -0.291 37.683 38.000 -0.043 0.000 1.044 462 I HN 0.199 nan 8.210 nan 0.000 0.408 463 I N 0.412 121.043 120.570 0.102 0.000 2.226 463 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 463 I C 2.642 178.773 176.117 0.024 0.000 1.100 463 I CA 1.479 62.859 61.300 0.133 0.000 1.374 463 I CB -0.404 37.700 38.000 0.173 0.000 1.057 463 I HN 0.324 nan 8.210 nan 0.000 0.413 464 E N 1.074 121.318 120.200 0.073 0.000 2.077 464 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 464 E C 2.365 178.952 176.600 -0.022 0.000 0.989 464 E CA 0.996 57.420 56.400 0.041 0.000 0.800 464 E CB 0.105 29.890 29.700 0.142 0.000 0.746 464 E HN 0.269 nan 8.360 nan 0.000 0.452 465 R N -0.069 120.400 120.500 -0.052 0.000 2.115 465 R HA -0.087 4.252 4.340 -0.000 0.000 0.230 465 R C 2.251 178.486 176.300 -0.107 0.000 1.111 465 R CA 0.623 56.668 56.100 -0.091 0.000 0.976 465 R CB -0.308 29.902 30.300 -0.151 0.000 0.870 465 R HN 0.257 nan 8.270 nan 0.000 0.445 466 L N -0.858 120.282 121.223 -0.139 0.000 2.145 466 L HA -0.018 4.322 4.340 -0.000 0.000 0.201 466 L C 2.026 178.646 176.870 -0.418 0.000 1.075 466 L CA 1.515 56.205 54.840 -0.251 0.000 0.773 466 L CB -0.345 41.531 42.059 -0.305 0.000 0.936 466 L HN 0.185 nan 8.230 nan 0.000 0.451 467 H N -1.362 117.653 119.070 -0.092 0.000 2.750 467 H HA 0.472 5.028 4.556 -0.000 0.000 0.263 467 H C 0.822 176.070 175.328 -0.133 0.000 0.964 467 H CA 0.699 56.672 56.048 -0.124 0.000 1.205 467 H CB 0.590 30.250 29.762 -0.171 0.000 1.454 467 H HN 0.233 nan 8.280 nan 0.000 0.503 468 G N 1.020 109.795 108.800 -0.043 0.000 2.690 468 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.686 468 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.686 468 G C 0.305 175.145 174.900 -0.101 0.000 1.277 468 G CA -0.269 44.804 45.100 -0.045 0.000 0.799 468 G HN 0.135 nan 8.290 nan 0.000 0.613 469 L N 1.656 122.873 121.223 -0.010 0.000 2.187 469 L HA -0.055 4.285 4.340 -0.000 0.000 0.213 469 L C 3.195 180.061 176.870 -0.007 0.000 1.100 469 L CA 3.143 58.028 54.840 0.075 0.000 0.765 469 L CB -0.706 41.462 42.059 0.181 0.000 0.904 469 L HN 1.297 nan 8.230 nan 0.000 0.437 470 S N -1.410 114.262 115.700 -0.048 0.000 2.465 470 S HA -0.155 4.315 4.470 -0.000 0.000 0.241 470 S C 2.075 176.587 174.600 -0.146 0.000 1.000 470 S CA 0.744 58.910 58.200 -0.058 0.000 0.964 470 S CB -0.679 62.486 63.200 -0.057 0.000 0.763 470 S HN 0.390 nan 8.310 nan 0.000 0.512 471 A N 0.678 123.312 122.820 -0.310 0.000 2.125 471 A HA 0.207 4.527 4.320 -0.000 0.000 0.219 471 A C 1.523 178.891 177.584 -0.360 0.000 1.156 471 A CA 0.756 52.537 52.037 -0.427 0.000 0.671 471 A CB -0.859 17.789 19.000 -0.587 0.000 0.794 471 A HN 0.681 nan 8.150 nan 0.000 0.459 472 F N -1.125 118.843 119.950 0.030 0.000 2.693 472 F HA 0.157 4.684 4.527 -0.000 0.000 0.303 472 F C 1.567 177.406 175.800 0.066 0.000 1.097 472 F CA 0.282 58.320 58.000 0.064 0.000 1.330 472 F CB 0.631 39.692 39.000 0.103 0.000 1.067 472 F HN 0.106 nan 8.300 nan 0.000 0.565 473 S N -0.488 115.302 115.700 0.149 0.000 2.679 473 S HA 0.269 4.739 4.470 -0.000 0.000 0.258 473 S C 0.519 175.183 174.600 0.107 0.000 1.068 473 S CA -0.359 57.922 58.200 0.135 0.000 1.115 473 S CB 0.392 63.661 63.200 0.114 0.000 1.078 473 S HN 0.020 nan 8.310 nan 0.000 0.603 474 L N 3.457 124.659 121.223 -0.034 0.000 2.529 474 L HA 0.146 4.486 4.340 -0.000 0.000 0.287 474 L C 0.502 177.293 176.870 -0.131 0.000 1.241 474 L CA 0.674 55.384 54.840 -0.218 0.000 0.857 474 L CB -0.116 41.667 42.059 -0.460 0.000 1.113 474 L HN 0.574 nan 8.230 nan 0.000 0.504 475 H N -1.832 117.017 119.070 -0.367 0.000 2.902 475 H HA 0.315 4.871 4.556 -0.000 0.000 0.297 475 H C -0.380 174.814 175.328 -0.223 0.000 1.406 475 H CA -0.675 55.243 56.048 -0.217 0.000 1.134 475 H CB 0.898 30.648 29.762 -0.019 0.000 1.833 475 H HN 0.380 nan 8.280 nan 0.000 0.527 476 S N -0.241 115.493 115.700 0.056 0.000 3.572 476 S HA -0.227 4.243 4.470 -0.000 0.000 0.394 476 S C -0.546 174.059 174.600 0.009 0.000 0.923 476 S CA 0.523 58.778 58.200 0.091 0.000 1.291 476 S CB -2.316 60.935 63.200 0.084 0.000 0.914 476 S HN 0.521 nan 8.310 nan 0.000 0.545 477 Y N 1.125 121.451 120.300 0.043 0.000 2.258 477 Y HA 0.279 4.829 4.550 -0.000 0.000 0.345 477 Y C 1.515 177.452 175.900 0.061 0.000 1.303 477 Y CA -0.082 58.038 58.100 0.033 0.000 1.537 477 Y CB 0.390 38.873 38.460 0.037 0.000 1.383 477 Y HN 0.337 nan 8.280 nan 0.000 0.606 478 S N 2.261 118.108 115.700 0.245 0.000 2.576 478 S HA 0.054 4.524 4.470 -0.000 0.000 0.276 478 S C -1.714 172.967 174.600 0.135 0.000 1.339 478 S CA -0.922 57.366 58.200 0.146 0.000 1.039 478 S CB 0.828 64.096 63.200 0.114 0.000 0.902 478 S HN 0.457 nan 8.310 nan 0.000 0.516 479 P HA -0.026 nan 4.420 nan 0.000 0.218 479 P C 1.536 178.877 177.300 0.067 0.000 1.149 479 P CA 0.782 63.930 63.100 0.080 0.000 0.817 479 P CB -0.046 31.692 31.700 0.063 0.000 0.785 480 G N -0.124 108.713 108.800 0.061 0.000 2.403 480 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 480 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 480 G C 1.641 176.571 174.900 0.051 0.000 1.154 480 G CA 0.617 45.744 45.100 0.045 0.000 0.784 480 G HN 0.246 nan 8.290 nan 0.000 0.538 481 E N 0.757 121.006 120.200 0.082 0.000 2.046 481 E HA -0.017 4.333 4.350 -0.000 0.000 0.190 481 E C 2.424 179.069 176.600 0.075 0.000 0.982 481 E CA 0.652 57.112 56.400 0.100 0.000 0.800 481 E CB -0.402 29.413 29.700 0.192 0.000 0.756 481 E HN 0.451 nan 8.360 nan 0.000 0.449 482 I N 0.870 121.491 120.570 0.085 0.000 2.163 482 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 482 I C 2.356 178.498 176.117 0.041 0.000 1.085 482 I CA 1.636 62.971 61.300 0.058 0.000 1.347 482 I CB -0.531 37.519 38.000 0.083 0.000 1.044 482 I HN 0.244 nan 8.210 nan 0.000 0.408 483 N N 1.081 119.807 118.700 0.043 0.000 2.104 483 N HA -0.256 4.484 4.740 -0.000 0.000 0.190 483 N C 1.988 177.507 175.510 0.015 0.000 1.024 483 N CA 1.542 54.611 53.050 0.030 0.000 0.853 483 N CB -0.166 38.339 38.487 0.030 0.000 1.008 483 N HN 0.138 nan 8.380 nan 0.000 0.424 484 R N -0.219 120.285 120.500 0.007 0.000 2.073 484 R HA -0.083 4.256 4.340 -0.000 0.000 0.234 484 R C 1.824 178.099 176.300 -0.040 0.000 1.134 484 R CA 1.535 57.623 56.100 -0.020 0.000 0.952 484 R CB -0.356 29.925 30.300 -0.031 0.000 0.850 484 R HN 0.113 nan 8.270 nan 0.000 0.433 485 V N 1.012 120.909 119.914 -0.029 0.000 2.237 485 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 485 V C 2.503 178.589 176.094 -0.013 0.000 1.046 485 V CA 2.027 64.304 62.300 -0.038 0.000 1.007 485 V CB -0.945 30.881 31.823 0.005 0.000 0.638 485 V HN 0.583 nan 8.190 nan 0.000 0.445 486 A N -0.543 122.285 122.820 0.013 0.000 1.948 486 A HA -0.279 4.040 4.320 -0.000 0.000 0.220 486 A C 2.570 180.166 177.584 0.020 0.000 1.177 486 A CA 2.495 54.549 52.037 0.030 0.000 0.636 486 A CB -0.839 18.184 19.000 0.039 0.000 0.815 486 A HN 0.516 nan 8.150 nan 0.000 0.449 487 S N -1.275 114.430 115.700 0.009 0.000 2.355 487 S HA -0.208 4.262 4.470 -0.000 0.000 0.222 487 S C 2.119 176.719 174.600 -0.001 0.000 1.031 487 S CA 1.588 59.792 58.200 0.007 0.000 0.993 487 S CB -0.991 62.210 63.200 0.003 0.000 0.859 487 S HN 0.817 nan 8.310 nan 0.000 0.453 488 C N 1.643 120.929 119.300 -0.024 0.000 2.413 488 C HA 0.025 4.485 4.460 -0.000 0.000 0.277 488 C C 2.527 177.503 174.990 -0.023 0.000 1.265 488 C CA 0.951 59.946 59.018 -0.039 0.000 1.752 488 C CB -1.797 25.885 27.740 -0.098 0.000 1.998 488 C HN 0.689 nan 8.230 nan 0.000 0.489 489 L N 0.145 121.363 121.223 -0.009 0.000 2.046 489 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 489 L C 3.048 179.914 176.870 -0.007 0.000 1.077 489 L CA 1.752 56.599 54.840 0.012 0.000 0.747 489 L CB -0.840 41.255 42.059 0.060 0.000 0.896 489 L HN 0.362 nan 8.230 nan 0.000 0.432 490 R N 0.029 120.533 120.500 0.006 0.000 2.090 490 R HA -0.134 4.206 4.340 -0.000 0.000 0.228 490 R C 2.380 178.697 176.300 0.028 0.000 1.110 490 R CA 0.833 56.939 56.100 0.009 0.000 0.973 490 R CB -0.153 30.168 30.300 0.034 0.000 0.869 490 R HN 0.250 nan 8.270 nan 0.000 0.440 491 K N 1.121 121.547 120.400 0.044 0.000 2.097 491 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 491 K C 1.677 178.363 176.600 0.143 0.000 1.049 491 K CA 1.250 57.597 56.287 0.099 0.000 0.933 491 K CB 0.082 32.620 32.500 0.062 0.000 0.717 491 K HN 0.190 nan 8.250 nan 0.000 0.442 492 L N -0.599 120.627 121.223 0.005 0.000 2.529 492 L HA 0.148 4.488 4.340 -0.000 0.000 0.223 492 L C 0.921 177.554 176.870 -0.394 0.000 1.113 492 L CA 0.454 55.270 54.840 -0.039 0.000 0.861 492 L CB 0.333 42.389 42.059 -0.004 0.000 1.012 492 L HN 0.495 nan 8.230 nan 0.000 0.461 493 G N 0.876 109.302 108.800 -0.624 0.000 2.171 493 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.238 493 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.238 493 G C -0.081 174.669 174.900 -0.250 0.000 1.039 493 G CA -0.076 44.561 45.100 -0.772 0.000 0.759 493 G HN 0.072 nan 8.290 nan 0.000 0.501 494 V N 2.256 122.111 119.914 -0.098 0.000 2.465 494 V HA 0.470 4.590 4.120 -0.000 0.000 0.279 494 V C -0.884 175.277 176.094 0.111 0.000 1.045 494 V CA -1.445 60.895 62.300 0.067 0.000 0.938 494 V CB 1.504 33.402 31.823 0.125 0.000 0.986 494 V HN 0.296 nan 8.190 nan 0.000 0.467 495 P HA 0.115 nan 4.420 nan 0.000 0.267 495 P C -2.731 174.656 177.300 0.145 0.000 1.201 495 P CA -0.991 62.115 63.100 0.010 0.000 0.775 495 P CB -0.319 31.229 31.700 -0.253 0.000 0.854 496 P HA 0.128 nan 4.420 nan 0.000 0.269 496 P C 1.292 178.748 177.300 0.259 0.000 1.215 496 P CA -0.052 63.132 63.100 0.140 0.000 0.780 496 P CB 0.280 32.021 31.700 0.069 0.000 0.898 497 L N 1.079 122.483 121.223 0.301 0.000 2.189 497 L HA -0.212 4.128 4.340 -0.000 0.000 0.214 497 L C 2.542 179.603 176.870 0.319 0.000 1.097 497 L CA 1.296 56.359 54.840 0.372 0.000 0.764 497 L CB -0.600 41.583 42.059 0.206 0.000 0.900 497 L HN 0.525 nan 8.230 nan 0.000 0.436 498 R N 0.622 121.243 120.500 0.201 0.000 2.096 498 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 498 R C 1.948 178.334 176.300 0.143 0.000 1.127 498 R CA 1.728 57.924 56.100 0.161 0.000 0.968 498 R CB -0.440 29.918 30.300 0.096 0.000 0.861 498 R HN 0.262 nan 8.270 nan 0.000 0.440 499 V N -0.178 119.765 119.914 0.048 0.000 2.453 499 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 499 V C 1.982 178.049 176.094 -0.045 0.000 1.048 499 V CA 1.688 63.934 62.300 -0.090 0.000 1.049 499 V CB -0.640 31.002 31.823 -0.303 0.000 0.672 499 V HN 0.366 nan 8.190 nan 0.000 0.457 500 W N 0.284 121.695 121.300 0.185 0.000 2.363 500 W HA -0.121 4.539 4.660 -0.000 0.000 0.296 500 W C 2.721 179.452 176.519 0.353 0.000 1.212 500 W CA 1.470 58.966 57.345 0.252 0.000 1.260 500 W CB -0.242 29.363 29.460 0.241 0.000 1.131 500 W HN 0.061 nan 8.180 nan 0.000 0.530 501 R N -0.289 120.549 120.500 0.563 0.000 2.096 501 R HA -0.209 4.131 4.340 -0.000 0.000 0.235 501 R C 2.329 178.761 176.300 0.220 0.000 1.127 501 R CA 1.748 58.141 56.100 0.488 0.000 0.968 501 R CB -0.845 29.716 30.300 0.436 0.000 0.861 501 R HN 0.264 nan 8.270 nan 0.000 0.440 502 H N 0.766 119.906 119.070 0.117 0.000 2.326 502 H HA -0.044 4.512 4.556 -0.000 0.000 0.301 502 H C 1.835 177.163 175.328 -0.001 0.000 1.081 502 H CA 1.771 57.834 56.048 0.025 0.000 1.334 502 H CB 0.166 29.924 29.762 -0.007 0.000 1.385 502 H HN 0.211 nan 8.280 nan 0.000 0.504 503 R N 0.105 120.701 120.500 0.160 0.000 2.096 503 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 503 R C 2.603 178.913 176.300 0.017 0.000 1.127 503 R CA 0.960 57.116 56.100 0.092 0.000 0.968 503 R CB -0.222 30.142 30.300 0.106 0.000 0.861 503 R HN 0.275 nan 8.270 nan 0.000 0.440 504 A N 1.337 124.205 122.820 0.081 0.000 1.940 504 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 504 A C 2.060 179.435 177.584 -0.348 0.000 1.176 504 A CA 1.249 53.225 52.037 -0.103 0.000 0.631 504 A CB -0.365 18.627 19.000 -0.013 0.000 0.814 504 A HN 0.229 nan 8.150 nan 0.000 0.446 505 R N -0.618 119.710 120.500 -0.287 0.000 2.096 505 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 505 R C 2.654 178.787 176.300 -0.279 0.000 1.127 505 R CA 1.501 57.420 56.100 -0.302 0.000 0.968 505 R CB -0.365 29.761 30.300 -0.289 0.000 0.861 505 R HN 0.604 nan 8.270 nan 0.000 0.440 506 S N 0.288 115.837 115.700 -0.253 0.000 2.355 506 S HA -0.088 4.382 4.470 -0.000 0.000 0.222 506 S C 2.073 176.546 174.600 -0.213 0.000 1.031 506 S CA 1.183 59.266 58.200 -0.195 0.000 0.993 506 S CB -0.143 62.974 63.200 -0.138 0.000 0.859 506 S HN 0.104 nan 8.310 nan 0.000 0.453 507 V N 2.658 122.407 119.914 -0.274 0.000 2.332 507 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 507 V C 2.773 178.598 176.094 -0.449 0.000 1.055 507 V CA 2.330 64.419 62.300 -0.351 0.000 1.038 507 V CB -0.922 30.602 31.823 -0.499 0.000 0.651 507 V HN 0.531 nan 8.190 nan 0.000 0.450 508 R N 0.329 120.496 120.500 -0.555 0.000 2.070 508 R HA -0.175 4.165 4.340 -0.000 0.000 0.233 508 R C 2.333 178.505 176.300 -0.214 0.000 1.137 508 R CA 1.815 57.674 56.100 -0.402 0.000 0.945 508 R CB -0.529 29.572 30.300 -0.331 0.000 0.845 508 R HN 0.461 nan 8.270 nan 0.000 0.430 509 A N 1.207 123.913 122.820 -0.191 0.000 1.908 509 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 509 A C 2.210 179.737 177.584 -0.094 0.000 1.181 509 A CA 1.452 53.414 52.037 -0.126 0.000 0.627 509 A CB -0.493 18.435 19.000 -0.120 0.000 0.818 509 A HN 0.373 nan 8.150 nan 0.000 0.445 510 R N -0.689 119.749 120.500 -0.102 0.000 2.081 510 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 510 R C 2.105 178.387 176.300 -0.031 0.000 1.131 510 R CA 1.449 57.513 56.100 -0.060 0.000 0.960 510 R CB -0.569 29.698 30.300 -0.056 0.000 0.856 510 R HN 0.523 nan 8.270 nan 0.000 0.436 511 L N 0.680 121.880 121.223 -0.038 0.000 2.046 511 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 511 L C 2.452 179.328 176.870 0.010 0.000 1.077 511 L CA 1.168 56.018 54.840 0.017 0.000 0.747 511 L CB -0.438 41.638 42.059 0.030 0.000 0.896 511 L HN 0.190 nan 8.230 nan 0.000 0.432 512 L N -0.349 120.862 121.223 -0.020 0.000 2.083 512 L HA -0.198 4.141 4.340 -0.000 0.000 0.209 512 L C 2.801 179.665 176.870 -0.011 0.000 1.083 512 L CA 1.543 56.373 54.840 -0.016 0.000 0.752 512 L CB -0.630 41.405 42.059 -0.039 0.000 0.899 512 L HN 0.404 nan 8.230 nan 0.000 0.433 513 S N -0.937 114.753 115.700 -0.017 0.000 2.474 513 S HA -0.175 4.295 4.470 -0.000 0.000 0.235 513 S C 1.616 176.216 174.600 0.001 0.000 0.997 513 S CA 0.640 58.833 58.200 -0.012 0.000 0.949 513 S CB -0.249 62.940 63.200 -0.019 0.000 0.766 513 S HN 0.546 nan 8.310 nan 0.000 0.517 514 Q N 1.128 120.935 119.800 0.011 0.000 2.360 514 Q HA 0.330 4.670 4.340 -0.000 0.000 0.202 514 Q C 1.303 177.317 176.000 0.025 0.000 0.915 514 Q CA 0.084 55.899 55.803 0.021 0.000 0.943 514 Q CB -0.012 28.746 28.738 0.034 0.000 1.064 514 Q HN 0.677 nan 8.270 nan 0.000 0.511 515 G N 1.028 109.841 108.800 0.021 0.000 2.726 515 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.261 515 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.261 515 G C 0.505 175.425 174.900 0.033 0.000 1.352 515 G CA 0.026 45.139 45.100 0.023 0.000 0.906 515 G HN 0.739 nan 8.290 nan 0.000 0.566 516 G N -1.222 107.596 108.800 0.029 0.000 2.564 516 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.273 516 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.273 516 G C 1.037 175.961 174.900 0.040 0.000 1.242 516 G CA 1.273 46.392 45.100 0.032 0.000 0.951 516 G HN 1.478 nan 8.290 nan 0.000 0.564 517 R N 0.270 120.798 120.500 0.045 0.000 2.120 517 R HA 0.111 4.451 4.340 -0.000 0.000 0.234 517 R C 3.220 179.571 176.300 0.085 0.000 1.123 517 R CA 2.020 58.152 56.100 0.054 0.000 0.975 517 R CB -0.548 29.787 30.300 0.059 0.000 0.866 517 R HN 0.739 nan 8.270 nan 0.000 0.446 518 A N 1.495 124.374 122.820 0.098 0.000 1.883 518 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 518 A C 2.418 180.063 177.584 0.100 0.000 1.186 518 A CA 1.759 53.874 52.037 0.131 0.000 0.624 518 A CB -0.755 18.314 19.000 0.114 0.000 0.822 518 A HN 0.394 nan 8.150 nan 0.000 0.444 519 A N -1.057 121.803 122.820 0.067 0.000 1.908 519 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 519 A C 2.300 179.923 177.584 0.065 0.000 1.181 519 A CA 2.384 54.451 52.037 0.050 0.000 0.627 519 A CB -1.362 17.660 19.000 0.036 0.000 0.818 519 A HN 0.442 nan 8.150 nan 0.000 0.445 520 T N -0.736 113.861 114.554 0.072 0.000 2.720 520 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 520 T C 1.897 176.651 174.700 0.090 0.000 1.037 520 T CA 1.569 63.726 62.100 0.095 0.000 1.144 520 T CB -0.707 68.156 68.868 -0.009 0.000 0.864 520 T HN 0.596 nan 8.240 nan 0.000 0.444 521 C N 1.267 120.601 119.300 0.057 0.000 2.432 521 C HA 0.016 4.476 4.460 -0.000 0.000 0.277 521 C C 3.099 178.111 174.990 0.038 0.000 1.249 521 C CA 0.553 59.574 59.018 0.006 0.000 1.725 521 C CB -1.528 26.241 27.740 0.049 0.000 2.028 521 C HN 0.727 nan 8.230 nan 0.000 0.477 522 G N 0.119 108.970 108.800 0.084 0.000 2.421 522 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 522 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 522 G C 1.622 176.563 174.900 0.068 0.000 1.171 522 G CA 1.166 46.334 45.100 0.113 0.000 0.775 522 G HN 0.643 nan 8.290 nan 0.000 0.543 523 K N -0.804 119.606 120.400 0.015 0.000 2.002 523 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 523 K C 2.260 178.722 176.600 -0.230 0.000 1.048 523 K CA 1.365 57.598 56.287 -0.090 0.000 0.930 523 K CB -0.301 32.159 32.500 -0.066 0.000 0.714 523 K HN 0.391 nan 8.250 nan 0.000 0.438 524 Y N 0.756 120.876 120.300 -0.301 0.000 2.231 524 Y HA 0.004 4.554 4.550 -0.000 0.000 0.294 524 Y C 2.065 177.613 175.900 -0.587 0.000 1.120 524 Y CA 0.780 58.503 58.100 -0.628 0.000 1.141 524 Y CB -0.153 37.665 38.460 -1.070 0.000 1.022 524 Y HN -0.039 nan 8.280 nan 0.000 0.523 525 L N -1.730 119.327 121.223 -0.277 0.000 2.141 525 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 525 L C 0.758 177.357 176.870 -0.452 0.000 1.094 525 L CA 1.390 56.025 54.840 -0.341 0.000 0.763 525 L CB -0.360 41.312 42.059 -0.645 0.000 0.908 525 L HN 0.183 nan 8.230 nan 0.000 0.437 526 F N -1.778 118.112 119.950 -0.100 0.000 2.698 526 F HA 0.170 4.697 4.527 -0.000 0.000 0.304 526 F C 1.564 177.062 175.800 -0.504 0.000 1.108 526 F CA -0.369 57.392 58.000 -0.398 0.000 1.263 526 F CB -0.423 38.330 39.000 -0.411 0.000 1.013 526 F HN -0.070 nan 8.300 nan 0.000 0.532 527 N N 1.138 119.766 118.700 -0.121 0.000 2.348 527 N HA -0.203 4.537 4.740 -0.000 0.000 0.185 527 N C 1.917 177.394 175.510 -0.056 0.000 1.019 527 N CA 1.594 54.580 53.050 -0.107 0.000 0.880 527 N CB -0.157 38.279 38.487 -0.085 0.000 0.965 527 N HN 0.531 nan 8.380 nan 0.000 0.437 528 W N -1.005 120.330 121.300 0.057 0.000 2.699 528 W HA 0.235 4.895 4.660 -0.000 0.000 0.249 528 W C 1.037 177.608 176.519 0.088 0.000 1.280 528 W CA 0.494 57.881 57.345 0.071 0.000 1.345 528 W CB -0.649 28.864 29.460 0.089 0.000 1.128 528 W HN 0.055 nan 8.180 nan 0.000 0.642 529 A N 1.458 123.880 122.820 -0.664 0.000 2.195 529 A HA 0.237 4.557 4.320 -0.000 0.000 0.210 529 A C 1.005 178.444 177.584 -0.241 0.000 1.165 529 A CA 0.877 52.545 52.037 -0.614 0.000 0.806 529 A CB -0.710 17.719 19.000 -0.951 0.000 0.847 529 A HN 0.101 nan 8.150 nan 0.000 0.482 530 V N -3.448 116.364 119.914 -0.171 0.000 2.834 530 V HA 0.534 4.654 4.120 -0.000 0.000 0.313 530 V C 0.794 176.856 176.094 -0.052 0.000 1.060 530 V CA -0.743 61.492 62.300 -0.109 0.000 0.989 530 V CB 1.500 33.254 31.823 -0.115 0.000 1.041 530 V HN 0.178 nan 8.190 nan 0.000 0.459 531 K N 0.824 121.198 120.400 -0.043 0.000 2.031 531 K HA 0.086 4.406 4.320 -0.000 0.000 0.205 531 K C 0.883 177.463 176.600 -0.033 0.000 1.049 531 K CA 1.444 57.715 56.287 -0.026 0.000 0.939 531 K CB -0.279 32.208 32.500 -0.022 0.000 0.717 531 K HN 0.842 nan 8.250 nan 0.000 0.438 532 T N 2.905 117.433 114.554 -0.043 0.000 2.811 532 T HA 0.177 4.527 4.350 -0.000 0.000 0.309 532 T C -0.539 174.129 174.700 -0.054 0.000 1.005 532 T CA -0.684 61.390 62.100 -0.044 0.000 0.955 532 T CB 0.528 69.370 68.868 -0.042 0.000 0.970 532 T HN -0.065 nan 8.240 nan 0.000 0.496 533 K N 3.105 123.474 120.400 -0.051 0.000 2.414 533 K HA 0.189 4.509 4.320 -0.000 0.000 0.272 533 K C 0.802 177.361 176.600 -0.069 0.000 0.993 533 K CA -0.454 55.798 56.287 -0.058 0.000 0.964 533 K CB 0.762 33.235 32.500 -0.045 0.000 0.925 533 K HN 0.230 nan 8.250 nan 0.000 0.487 534 L N 2.101 123.268 121.223 -0.094 0.000 1.932 534 L HA -0.157 4.183 4.340 -0.000 0.000 0.213 534 L C 1.833 178.650 176.870 -0.089 0.000 1.108 534 L CA 1.954 56.733 54.840 -0.103 0.000 0.778 534 L CB -0.380 41.589 42.059 -0.150 0.000 0.891 534 L HN 0.906 nan 8.230 nan 0.000 0.436 535 K N -2.093 118.237 120.400 -0.116 0.000 2.963 535 K HA 0.106 4.426 4.320 -0.000 0.000 0.194 535 K C -0.272 176.275 176.600 -0.089 0.000 2.210 535 K CA -0.029 56.213 56.287 -0.076 0.000 1.462 535 K CB 0.811 33.281 32.500 -0.051 0.000 2.492 535 K HN 0.121 nan 8.250 nan 0.000 0.563 536 L N 2.923 124.036 121.223 -0.184 0.000 2.794 536 L HA -0.141 4.199 4.340 -0.000 0.000 0.613 536 L C -0.487 176.419 176.870 0.060 0.000 1.002 536 L CA 0.835 55.538 54.840 -0.228 0.000 1.323 536 L CB -1.195 40.742 42.059 -0.203 0.000 1.787 536 L HN 0.705 nan 8.230 nan 0.000 0.859 537 T N 3.334 117.990 114.554 0.169 0.000 2.912 537 T HA 0.737 5.087 4.350 -0.000 0.000 0.288 537 T C -2.395 172.451 174.700 0.242 0.000 1.030 537 T CA -1.862 60.343 62.100 0.174 0.000 1.020 537 T CB 1.962 70.896 68.868 0.111 0.000 1.056 537 T HN 0.288 nan 8.240 nan 0.000 0.480 538 P HA 0.116 nan 4.420 nan 0.000 0.266 538 P C -0.702 176.629 177.300 0.052 0.000 1.180 538 P CA 0.302 63.463 63.100 0.103 0.000 0.765 538 P CB 0.140 31.877 31.700 0.062 0.000 0.806 539 I N 4.516 125.066 120.570 -0.034 0.000 2.325 539 I HA 0.215 4.385 4.170 -0.000 0.000 0.291 539 I C -1.383 174.697 176.117 -0.061 0.000 1.019 539 I CA -1.915 59.318 61.300 -0.112 0.000 1.302 539 I CB 0.431 38.271 38.000 -0.266 0.000 1.401 539 I HN 0.317 nan 8.210 nan 0.000 0.485 545 L N -0.966 120.182 121.223 -0.124 0.000 2.313 545 L HA 0.512 4.852 4.340 -0.000 0.000 0.214 545 L C 1.098 177.869 176.870 -0.165 0.000 1.119 545 L CA 1.828 56.580 54.840 -0.148 0.000 0.809 545 L CB -0.293 41.642 42.059 -0.207 0.000 0.933 545 L HN 1.217 nan 8.230 nan 0.000 0.449 546 D N -1.055 119.239 120.400 -0.177 0.000 3.992 546 D HA -0.140 4.500 4.640 -0.000 0.000 0.250 546 D C 0.094 176.236 176.300 -0.264 0.000 1.040 546 D CA 0.532 54.438 54.000 -0.156 0.000 1.125 546 D CB -1.418 39.331 40.800 -0.085 0.000 0.900 546 D HN 0.496 nan 8.370 nan 0.000 0.410 547 L N 2.043 123.057 121.223 -0.348 0.000 2.818 547 L HA 0.093 4.433 4.340 -0.000 0.000 0.243 547 L C 2.411 179.163 176.870 -0.198 0.000 1.185 547 L CA 0.334 54.814 54.840 -0.600 0.000 0.988 547 L CB -0.007 41.570 42.059 -0.802 0.000 1.292 547 L HN 0.346 nan 8.230 nan 0.000 0.519 548 S N 0.364 116.023 115.700 -0.069 0.000 2.389 548 S HA -0.226 4.244 4.470 -0.000 0.000 0.231 548 S C 1.909 176.575 174.600 0.111 0.000 1.052 548 S CA 1.686 59.901 58.200 0.026 0.000 1.053 548 S CB -0.862 62.353 63.200 0.025 0.000 0.886 548 S HN 0.483 nan 8.310 nan 0.000 0.456 549 G N -0.547 108.362 108.800 0.183 0.000 2.813 549 G HA2 0.170 4.130 3.960 -0.000 0.000 0.209 549 G HA3 0.170 4.130 3.960 -0.000 0.000 0.209 549 G C -0.199 174.883 174.900 0.303 0.000 1.150 549 G CA -0.508 44.737 45.100 0.241 0.000 0.785 549 G HN 0.469 nan 8.290 nan 0.000 0.535 550 W N 0.225 121.439 121.300 -0.142 0.000 2.287 550 W HA 0.580 5.240 4.660 -0.000 0.000 0.313 550 W C 0.276 176.582 176.519 -0.355 0.000 1.267 550 W CA -0.849 56.194 57.345 -0.503 0.000 1.201 550 W CB -0.665 28.226 29.460 -0.949 0.000 1.196 550 W HN 0.147 nan 8.180 nan 0.000 0.536 551 F N 1.766 121.871 119.950 0.260 0.000 2.890 551 F HA -0.289 4.238 4.527 -0.000 0.000 0.333 551 F C 0.492 176.434 175.800 0.235 0.000 1.012 551 F CA -0.191 57.983 58.000 0.290 0.000 1.090 551 F CB -1.684 37.438 39.000 0.203 0.000 1.281 551 F HN 0.163 nan 8.300 nan 0.000 0.786 552 V N -1.360 118.774 119.914 0.366 0.000 3.029 552 V HA 0.637 4.757 4.120 -0.000 0.000 0.230 552 V C 1.056 177.287 176.094 0.228 0.000 1.254 552 V CA 0.891 63.335 62.300 0.240 0.000 1.276 552 V CB 1.044 32.982 31.823 0.191 0.000 1.080 552 V HN 0.599 nan 8.190 nan 0.000 0.495 553 A N -0.521 122.378 122.820 0.132 0.000 2.594 553 A HA 0.800 5.120 4.320 -0.000 0.000 0.291 553 A C -0.252 176.948 177.584 -0.639 0.000 1.105 553 A CA 0.076 52.032 52.037 -0.135 0.000 0.694 553 A CB 1.248 20.011 19.000 -0.394 0.000 1.291 553 A HN 0.432 nan 8.150 nan 0.000 0.410 554 G N -1.193 106.924 108.800 -1.138 0.000 2.377 554 G HA2 0.533 4.493 3.960 -0.000 0.000 0.299 554 G HA3 0.533 4.493 3.960 -0.000 0.000 0.299 554 G C -0.835 173.392 174.900 -1.122 0.000 1.150 554 G CA -0.072 43.987 45.100 -1.735 0.000 0.847 554 G HN 0.603 nan 8.290 nan 0.000 0.501 555 Y N 0.964 121.050 120.300 -0.356 0.000 2.738 555 Y HA 0.287 4.836 4.550 -0.000 0.000 0.249 555 Y C 1.373 177.214 175.900 -0.099 0.000 1.153 555 Y CA -0.661 57.343 58.100 -0.159 0.000 1.165 555 Y CB 0.677 39.095 38.460 -0.070 0.000 1.235 555 Y HN 0.517 nan 8.280 nan 0.000 0.559 556 S N 0.902 116.588 115.700 -0.023 0.000 2.596 556 S HA 0.269 4.739 4.470 -0.000 0.000 0.298 556 S C 1.462 176.098 174.600 0.059 0.000 1.255 556 S CA 1.473 59.693 58.200 0.034 0.000 1.083 556 S CB -0.036 63.185 63.200 0.034 0.000 0.837 556 S HN 1.042 nan 8.310 nan 0.000 0.499 557 G N 3.617 112.457 108.800 0.066 0.000 2.184 557 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.264 557 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.264 557 G C 0.853 175.800 174.900 0.079 0.000 0.975 557 G CA 0.438 45.580 45.100 0.071 0.000 0.642 557 G HN 1.370 nan 8.290 nan 0.000 0.536 558 G N -0.135 108.720 108.800 0.092 0.000 2.920 558 G HA2 0.358 4.318 3.960 -0.000 0.000 0.208 558 G HA3 0.358 4.318 3.960 -0.000 0.000 0.208 558 G C 0.509 175.451 174.900 0.069 0.000 1.159 558 G CA 1.128 46.297 45.100 0.115 0.000 0.784 558 G HN 1.254 nan 8.290 nan 0.000 0.535 559 D N -0.550 119.864 120.400 0.023 0.000 2.705 559 D HA -0.162 4.478 4.640 -0.000 0.000 0.240 559 D C -0.171 176.100 176.300 -0.047 0.000 1.137 559 D CA 0.366 54.355 54.000 -0.020 0.000 0.677 559 D CB -1.122 39.672 40.800 -0.010 0.000 1.049 559 D HN 0.108 nan 8.370 nan 0.000 0.427 560 I N 1.447 121.972 120.570 -0.075 0.000 2.433 560 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 560 I C -0.163 175.860 176.117 -0.158 0.000 1.001 560 I CA -0.817 60.376 61.300 -0.179 0.000 1.119 560 I CB 1.304 39.081 38.000 -0.372 0.000 1.289 560 I HN 0.101 nan 8.210 nan 0.000 0.438 561 Y N 5.688 125.803 120.300 -0.308 0.000 2.376 561 Y HA 0.426 4.976 4.550 -0.000 0.000 0.340 561 Y C -0.220 175.517 175.900 -0.271 0.000 0.965 561 Y CA -0.607 57.322 58.100 -0.286 0.000 1.078 561 Y CB 0.638 38.961 38.460 -0.228 0.000 1.193 561 Y HN 0.664 nan 8.280 nan 0.000 0.452 562 H N 2.515 120.896 119.070 -1.149 0.000 2.841 562 H HA -0.098 4.458 4.556 -0.000 0.000 0.334 562 H C 0.019 174.985 175.328 -0.604 0.000 1.119 562 H CA 0.551 56.024 56.048 -0.958 0.000 1.109 562 H CB -1.033 28.264 29.762 -0.774 0.000 1.614 562 H HN 0.960 nan 8.280 nan 0.000 0.397 563 S N 0.000 115.305 115.700 -0.659 0.000 2.498 563 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 563 S CA 0.000 58.046 58.200 -0.257 0.000 1.107 563 S CB 0.000 63.018 63.200 -0.303 0.000 0.593 563 S HN 0.000 nan 8.310 nan 0.000 0.517