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 1qjx_1_2 DATA FIRST_RESID 10 DATA SEQUENCE SDRIIQITRG DSTITSQDVA NAVVGYGVWP HYLTPQDATA IDKPTQPDTS DATA SEQUENCE SNRFYTLDSK MWNSTSKGWW WKLPDALKDM GIFGENMFYH FLGRSGYTVH DATA SEQUENCE VQCNASKFHQ GTLLVVMIPE HQLATVNKGN VNAGYKYTHP GEAGREVGTQ DATA SEQUENCE VENEKQPSDD NWLNFDGTLL GNLLIFPHQF INLRSNNSAT LIVPYVNAVP DATA SEQUENCE MDSMVRHNNW SLVIIPVCQL QSNNISNIVP ITVSISPMCA EFSGARAKTV DATA SEQUENCE VQ 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.604 174.600 0.006 0.000 1.055 10 S CA 0.000 58.202 58.200 0.004 0.000 1.107 10 S CB 0.000 63.203 63.200 0.004 0.000 0.593 11 D N 2.563 122.968 120.400 0.008 0.000 2.363 11 D HA 0.021 4.661 4.640 -0.000 0.000 0.226 11 D C 1.150 177.459 176.300 0.015 0.000 1.020 11 D CA 0.008 54.015 54.000 0.011 0.000 0.892 11 D CB 0.058 40.864 40.800 0.011 0.000 0.900 11 D HN 0.354 nan 8.370 nan 0.000 0.531 12 R N 0.281 120.789 120.500 0.013 0.000 2.254 12 R HA 0.319 4.659 4.340 -0.000 0.000 0.195 12 R C 1.003 177.314 176.300 0.018 0.000 0.957 12 R CA -0.115 55.995 56.100 0.017 0.000 1.024 12 R CB 0.496 30.805 30.300 0.014 0.000 0.952 12 R HN 0.304 nan 8.270 nan 0.000 0.484 13 I N 0.941 121.518 120.570 0.013 0.000 2.566 13 I HA 0.385 4.555 4.170 -0.000 0.000 0.303 13 I C -0.016 176.107 176.117 0.010 0.000 0.983 13 I CA -0.780 60.526 61.300 0.010 0.000 1.235 13 I CB 1.577 39.578 38.000 0.003 0.000 1.386 13 I HN -0.135 nan 8.210 nan 0.000 0.494 14 I N 3.419 123.990 120.570 0.002 0.000 2.842 14 I HA 0.254 4.424 4.170 -0.000 0.000 0.297 14 I C -1.591 174.505 176.117 -0.035 0.000 1.380 14 I CA -0.325 60.972 61.300 -0.005 0.000 1.018 14 I CB 2.386 40.392 38.000 0.010 0.000 1.311 14 I HN 0.642 nan 8.210 nan 0.000 0.439 15 Q N 7.309 127.090 119.800 -0.032 0.000 2.285 15 Q HA 0.636 4.976 4.340 -0.000 0.000 0.269 15 Q C -2.112 173.873 176.000 -0.025 0.000 1.030 15 Q CA -0.652 55.123 55.803 -0.048 0.000 0.788 15 Q CB 2.091 30.813 28.738 -0.028 0.000 1.266 15 Q HN 0.631 nan 8.270 nan 0.000 0.438 16 I N 2.891 123.437 120.570 -0.040 0.000 2.418 16 I HA 0.407 4.577 4.170 -0.000 0.000 0.287 16 I C -0.658 175.534 176.117 0.125 0.000 1.008 16 I CA -0.701 60.638 61.300 0.065 0.000 1.104 16 I CB 2.285 40.361 38.000 0.125 0.000 1.264 16 I HN 0.513 nan 8.210 nan 0.000 0.438 17 T N 6.167 120.788 114.554 0.111 0.000 2.792 17 T HA 0.557 4.907 4.350 -0.000 0.000 0.280 17 T C -0.374 174.366 174.700 0.068 0.000 0.990 17 T CA -0.796 61.361 62.100 0.094 0.000 0.960 17 T CB 1.123 70.017 68.868 0.043 0.000 0.939 17 T HN 0.387 nan 8.240 nan 0.000 0.439 18 R N 2.283 122.812 120.500 0.049 0.000 2.510 18 R HA 0.575 4.915 4.340 -0.000 0.000 0.294 18 R C 0.766 177.030 176.300 -0.060 0.000 1.056 18 R CA -0.313 55.742 56.100 -0.076 0.000 0.918 18 R CB 1.514 31.621 30.300 -0.321 0.000 1.187 18 R HN 0.965 nan 8.270 nan 0.000 0.437 19 G N 3.362 112.135 108.800 -0.045 0.000 2.596 19 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.304 19 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.304 19 G C 0.082 174.977 174.900 -0.009 0.000 1.189 19 G CA 0.617 45.700 45.100 -0.030 0.000 0.986 19 G HN 0.621 nan 8.290 nan 0.000 0.548 20 D N 1.547 121.941 120.400 -0.010 0.000 2.388 20 D HA 0.322 4.962 4.640 -0.000 0.000 0.221 20 D C 0.955 177.262 176.300 0.012 0.000 1.133 20 D CA 0.974 54.977 54.000 0.004 0.000 0.831 20 D CB 0.298 41.102 40.800 0.007 0.000 0.962 20 D HN 0.670 nan 8.370 nan 0.000 0.502 21 S N -0.402 115.315 115.700 0.029 0.000 2.482 21 S HA 0.635 5.105 4.470 -0.000 0.000 0.303 21 S C -0.162 174.496 174.600 0.096 0.000 1.091 21 S CA -0.537 57.703 58.200 0.067 0.000 1.057 21 S CB 2.590 65.868 63.200 0.130 0.000 1.031 21 S HN -0.177 nan 8.310 nan 0.000 0.485 22 T N 3.390 117.959 114.554 0.025 0.000 2.848 22 T HA 0.564 4.914 4.350 -0.000 0.000 0.285 22 T C -0.647 173.982 174.700 -0.118 0.000 0.995 22 T CA -0.463 61.631 62.100 -0.010 0.000 0.970 22 T CB 0.625 69.484 68.868 -0.016 0.000 0.976 22 T HN 0.667 nan 8.240 nan 0.000 0.441 23 I N 3.075 123.515 120.570 -0.215 0.000 2.569 23 I HA 0.591 4.761 4.170 -0.000 0.000 0.296 23 I C 0.359 176.304 176.117 -0.285 0.000 1.028 23 I CA -0.775 60.302 61.300 -0.372 0.000 1.082 23 I CB 2.390 39.909 38.000 -0.802 0.000 1.264 23 I HN 0.693 nan 8.210 nan 0.000 0.429 24 T N 1.001 115.422 114.554 -0.221 0.000 2.901 24 T HA 0.698 5.048 4.350 -0.000 0.000 0.293 24 T C -0.727 173.928 174.700 -0.075 0.000 1.084 24 T CA -0.873 61.147 62.100 -0.134 0.000 1.008 24 T CB 2.045 70.868 68.868 -0.075 0.000 1.170 24 T HN 0.537 nan 8.240 nan 0.000 0.509 25 S N -0.082 115.604 115.700 -0.024 0.000 2.562 25 S HA 0.304 4.774 4.470 -0.000 0.000 0.274 25 S C -0.443 174.169 174.600 0.019 0.000 1.160 25 S CA -0.623 57.597 58.200 0.033 0.000 0.933 25 S CB 1.727 64.997 63.200 0.117 0.000 1.100 25 S HN 0.779 nan 8.310 nan 0.000 0.468 26 Q N 1.837 121.647 119.800 0.016 0.000 2.247 26 Q HA 0.263 4.603 4.340 -0.000 0.000 0.204 26 Q C -0.852 175.158 176.000 0.017 0.000 0.872 26 Q CA 0.058 55.868 55.803 0.012 0.000 0.951 26 Q CB 0.407 29.149 28.738 0.007 0.000 1.099 26 Q HN 0.502 nan 8.270 nan 0.000 0.501 27 D N 1.099 121.514 120.400 0.024 0.000 2.586 27 D HA 0.130 4.770 4.640 -0.000 0.000 0.254 27 D C -0.853 175.466 176.300 0.032 0.000 1.248 27 D CA -0.012 54.003 54.000 0.025 0.000 0.843 27 D CB 1.379 42.192 40.800 0.022 0.000 1.332 27 D HN 0.005 nan 8.370 nan 0.000 0.523 28 V N -1.406 118.530 119.914 0.036 0.000 3.093 28 V HA 0.952 5.072 4.120 -0.000 0.000 0.320 28 V C 0.210 176.327 176.094 0.037 0.000 1.093 28 V CA -0.776 61.550 62.300 0.043 0.000 1.016 28 V CB 2.002 33.858 31.823 0.056 0.000 1.096 28 V HN 0.246 nan 8.190 nan 0.000 0.452 29 A N 2.137 124.980 122.820 0.039 0.000 3.201 29 A HA 0.514 4.834 4.320 -0.000 0.000 0.312 29 A C 0.335 177.938 177.584 0.033 0.000 1.011 29 A CA 0.161 52.222 52.037 0.039 0.000 0.987 29 A CB -1.417 17.615 19.000 0.054 0.000 1.060 29 A HN 1.389 nan 8.150 nan 0.000 0.505 30 N N -0.929 117.790 118.700 0.032 0.000 5.393 30 N HA -0.097 4.643 4.740 -0.000 0.000 0.330 30 N C -0.157 175.372 175.510 0.031 0.000 0.915 30 N CA 0.510 53.578 53.050 0.029 0.000 1.070 30 N CB -0.687 37.813 38.487 0.022 0.000 0.848 30 N HN 1.322 nan 8.380 nan 0.000 0.486 31 A N -0.510 122.327 122.820 0.028 0.000 2.556 31 A HA 0.710 5.030 4.320 -0.000 0.000 0.294 31 A C -1.199 176.384 177.584 -0.001 0.000 1.091 31 A CA -0.389 51.662 52.037 0.024 0.000 0.704 31 A CB 2.036 21.071 19.000 0.058 0.000 1.300 31 A HN 0.431 nan 8.150 nan 0.000 0.406 32 V N 1.059 120.950 119.914 -0.039 0.000 2.487 32 V HA 0.462 4.582 4.120 -0.000 0.000 0.298 32 V C -0.678 175.367 176.094 -0.083 0.000 1.028 32 V CA -0.489 61.767 62.300 -0.073 0.000 0.860 32 V CB 1.757 33.494 31.823 -0.143 0.000 0.991 32 V HN 0.673 nan 8.190 nan 0.000 0.427 33 V N 4.282 124.171 119.914 -0.041 0.000 2.311 33 V HA 0.447 4.567 4.120 -0.000 0.000 0.275 33 V C 1.012 177.064 176.094 -0.071 0.000 1.022 33 V CA -0.495 61.781 62.300 -0.041 0.000 0.830 33 V CB 1.308 33.199 31.823 0.113 0.000 1.012 33 V HN 0.998 nan 8.190 nan 0.000 0.452 34 G N 4.024 112.729 108.800 -0.158 0.000 2.150 34 G HA2 0.107 4.067 3.960 -0.000 0.000 0.250 34 G HA3 0.107 4.067 3.960 -0.000 0.000 0.250 34 G C 0.087 174.974 174.900 -0.021 0.000 1.179 34 G CA 0.350 45.321 45.100 -0.215 0.000 0.934 34 G HN 0.878 nan 8.290 nan 0.000 0.453 35 Y N -0.192 120.172 120.300 0.107 0.000 4.324 35 Y HA -0.285 4.265 4.550 -0.000 0.000 0.224 35 Y C 2.089 178.047 175.900 0.096 0.000 1.113 35 Y CA 1.389 59.556 58.100 0.111 0.000 1.887 35 Y CB -1.588 36.956 38.460 0.141 0.000 1.602 35 Y HN 1.779 nan 8.280 nan 0.000 0.654 36 G N -1.235 107.668 108.800 0.172 0.000 2.187 36 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.261 36 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.261 36 G C -0.111 174.903 174.900 0.190 0.000 1.000 36 G CA 0.282 45.476 45.100 0.157 0.000 0.718 36 G HN 0.698 nan 8.290 nan 0.000 0.519 37 V N 0.957 121.001 119.914 0.217 0.000 2.448 37 V HA 0.515 4.635 4.120 -0.000 0.000 0.295 37 V C 0.355 176.599 176.094 0.250 0.000 1.025 37 V CA -1.202 61.243 62.300 0.242 0.000 0.859 37 V CB 1.687 33.663 31.823 0.256 0.000 0.988 37 V HN 0.323 nan 8.190 nan 0.000 0.431 38 W N 7.484 128.846 121.300 0.105 0.000 2.272 38 W HA 0.343 5.003 4.660 -0.000 0.000 0.318 38 W C -2.269 174.333 176.519 0.138 0.000 1.255 38 W CA -2.114 55.277 57.345 0.076 0.000 1.200 38 W CB 1.749 31.232 29.460 0.039 0.000 1.170 38 W HN 0.378 nan 8.180 nan 0.000 0.549 39 P HA -0.042 nan 4.420 nan 0.000 0.266 39 P C -0.717 176.600 177.300 0.029 0.000 1.195 39 P CA 1.065 64.056 63.100 -0.181 0.000 0.768 39 P CB 0.579 32.036 31.700 -0.405 0.000 0.838 40 H N -0.102 118.912 119.070 -0.093 0.000 3.016 40 H HA 0.337 4.893 4.556 -0.000 0.000 0.362 40 H C -0.852 174.374 175.328 -0.169 0.000 1.233 40 H CA -0.850 55.144 56.048 -0.091 0.000 1.124 40 H CB -0.013 29.773 29.762 0.041 0.000 1.850 40 H HN 0.191 nan 8.280 nan 0.000 0.549 41 Y N 0.553 120.884 120.300 0.051 0.000 2.357 41 Y HA 0.105 4.655 4.550 -0.000 0.000 0.340 41 Y C 0.931 176.827 175.900 -0.006 0.000 1.260 41 Y CA -0.330 57.743 58.100 -0.045 0.000 1.425 41 Y CB 0.410 38.856 38.460 -0.023 0.000 1.326 41 Y HN 0.458 nan 8.280 nan 0.000 0.580 42 L N 3.076 124.364 121.223 0.108 0.000 2.462 42 L HA 0.188 4.528 4.340 -0.000 0.000 0.272 42 L C 0.421 177.340 176.870 0.081 0.000 1.166 42 L CA -0.047 54.819 54.840 0.044 0.000 0.880 42 L CB -0.112 41.917 42.059 -0.050 0.000 1.142 42 L HN 0.767 nan 8.230 nan 0.000 0.473 43 T N 3.176 117.787 114.554 0.094 0.000 2.899 43 T HA 0.444 4.794 4.350 -0.000 0.000 0.284 43 T C -1.746 172.976 174.700 0.037 0.000 1.004 43 T CA -1.470 60.672 62.100 0.069 0.000 1.043 43 T CB 0.989 69.902 68.868 0.074 0.000 1.013 43 T HN 0.598 nan 8.240 nan 0.000 0.518 44 P HA -0.129 nan 4.420 nan 0.000 0.222 44 P C 1.396 178.707 177.300 0.018 0.000 1.147 44 P CA 0.959 64.068 63.100 0.015 0.000 0.790 44 P CB 0.086 31.792 31.700 0.010 0.000 0.780 45 Q N -0.346 119.469 119.800 0.024 0.000 2.187 45 Q HA -0.080 4.260 4.340 -0.000 0.000 0.199 45 Q C 0.921 176.937 176.000 0.027 0.000 0.957 45 Q CA 1.235 57.052 55.803 0.023 0.000 0.857 45 Q CB -0.896 27.856 28.738 0.023 0.000 0.929 45 Q HN 0.260 nan 8.270 nan 0.000 0.453 46 D N 1.020 121.440 120.400 0.034 0.000 2.366 46 D HA 0.232 4.872 4.640 -0.000 0.000 0.205 46 D C 0.262 176.577 176.300 0.026 0.000 1.022 46 D CA 0.378 54.400 54.000 0.037 0.000 0.868 46 D CB 0.236 41.070 40.800 0.056 0.000 0.953 46 D HN 0.286 nan 8.370 nan 0.000 0.514 47 A N -0.129 122.702 122.820 0.017 0.000 2.425 47 A HA 0.365 4.685 4.320 -0.000 0.000 0.242 47 A C 1.313 178.904 177.584 0.012 0.000 1.077 47 A CA 0.412 52.452 52.037 0.005 0.000 0.781 47 A CB 0.774 19.774 19.000 -0.001 0.000 1.020 47 A HN 0.102 nan 8.150 nan 0.000 0.494 48 T N -0.343 114.218 114.554 0.011 0.000 3.250 48 T HA 0.404 4.754 4.350 -0.000 0.000 0.265 48 T C 0.852 175.568 174.700 0.027 0.000 0.973 48 T CA 0.874 62.987 62.100 0.021 0.000 1.040 48 T CB -0.546 68.339 68.868 0.028 0.000 1.167 48 T HN 1.359 nan 8.240 nan 0.000 0.471 49 A N 2.036 124.871 122.820 0.025 0.000 2.511 49 A HA 0.481 4.801 4.320 -0.000 0.000 0.242 49 A C 1.187 178.788 177.584 0.029 0.000 1.069 49 A CA -0.038 52.022 52.037 0.039 0.000 0.763 49 A CB -0.433 18.590 19.000 0.038 0.000 1.001 49 A HN 0.763 nan 8.150 nan 0.000 0.498 50 I N -0.319 120.273 120.570 0.037 0.000 3.883 50 I HA 0.160 4.330 4.170 -0.000 0.000 0.326 50 I C -0.067 176.065 176.117 0.026 0.000 1.283 50 I CA -0.401 60.916 61.300 0.027 0.000 1.161 50 I CB -0.164 37.852 38.000 0.026 0.000 1.012 50 I HN 0.561 nan 8.210 nan 0.000 0.421 51 D N 2.256 122.678 120.400 0.036 0.000 2.283 51 D HA 0.108 4.747 4.640 -0.000 0.000 0.248 51 D C -0.405 175.908 176.300 0.021 0.000 1.072 51 D CA -0.489 53.533 54.000 0.036 0.000 0.929 51 D CB 1.342 42.177 40.800 0.059 0.000 1.182 51 D HN 0.105 nan 8.370 nan 0.000 0.433 52 K N 1.238 121.648 120.400 0.016 0.000 2.416 52 K HA 0.155 4.475 4.320 -0.000 0.000 0.283 52 K C -2.125 174.473 176.600 -0.003 0.000 1.037 52 K CA -1.071 55.215 56.287 -0.002 0.000 0.995 52 K CB 0.272 32.770 32.500 -0.003 0.000 0.938 52 K HN 0.326 nan 8.250 nan 0.000 0.475 53 P HA 0.054 nan 4.420 nan 0.000 0.274 53 P C -0.791 176.484 177.300 -0.043 0.000 1.246 53 P CA -0.502 62.569 63.100 -0.048 0.000 0.795 53 P CB 1.030 32.679 31.700 -0.085 0.000 1.006 54 T N 0.830 115.363 114.554 -0.035 0.000 2.794 54 T HA 0.327 4.677 4.350 -0.000 0.000 0.280 54 T C -0.850 173.872 174.700 0.036 0.000 0.987 54 T CA -0.499 61.605 62.100 0.006 0.000 0.993 54 T CB 0.053 68.943 68.868 0.036 0.000 0.939 54 T HN 0.281 nan 8.240 nan 0.000 0.449 55 Q N 5.244 125.058 119.800 0.023 0.000 2.558 55 Q HA 0.267 4.607 4.340 -0.000 0.000 0.252 55 Q C -1.854 174.206 176.000 0.101 0.000 1.015 55 Q CA -1.898 53.940 55.803 0.059 0.000 0.720 55 Q CB 1.685 30.370 28.738 -0.088 0.000 1.215 55 Q HN 0.499 nan 8.270 nan 0.000 0.500 56 P HA -0.212 nan 4.420 nan 0.000 0.220 56 P C 0.106 177.485 177.300 0.132 0.000 1.144 56 P CA 1.226 64.416 63.100 0.151 0.000 0.800 56 P CB 0.291 32.115 31.700 0.207 0.000 0.772 57 D N -1.592 118.898 120.400 0.151 0.000 3.798 57 D HA -0.240 4.400 4.640 -0.000 0.000 0.150 57 D C 1.251 177.608 176.300 0.095 0.000 0.953 57 D CA 2.771 56.846 54.000 0.125 0.000 1.089 57 D CB -1.595 39.259 40.800 0.090 0.000 0.535 57 D HN 0.225 nan 8.370 nan 0.000 0.563 58 T N -2.430 112.162 114.554 0.064 0.000 2.897 58 T HA -0.048 4.302 4.350 -0.000 0.000 0.271 58 T C 1.867 176.594 174.700 0.045 0.000 1.084 58 T CA 2.212 64.334 62.100 0.037 0.000 1.123 58 T CB -0.405 68.479 68.868 0.026 0.000 0.865 58 T HN 0.203 nan 8.240 nan 0.000 0.496 59 S N 0.964 116.712 115.700 0.080 0.000 2.522 59 S HA 0.085 4.555 4.470 -0.000 0.000 0.227 59 S C 2.133 176.836 174.600 0.171 0.000 0.986 59 S CA 0.725 58.987 58.200 0.104 0.000 0.929 59 S CB -0.161 63.100 63.200 0.102 0.000 0.769 59 S HN 0.880 nan 8.310 nan 0.000 0.529 60 S N 0.376 116.191 115.700 0.192 0.000 2.670 60 S HA 0.205 4.675 4.470 -0.000 0.000 0.241 60 S C 0.197 174.918 174.600 0.202 0.000 1.077 60 S CA -0.462 57.939 58.200 0.335 0.000 0.899 60 S CB -0.098 63.377 63.200 0.459 0.000 0.835 60 S HN 0.228 nan 8.310 nan 0.000 0.481 61 N N 3.859 122.600 118.700 0.068 0.000 3.124 61 N HA 0.310 5.050 4.740 -0.000 0.000 0.284 61 N C -0.269 175.120 175.510 -0.201 0.000 1.209 61 N CA -0.068 52.937 53.050 -0.075 0.000 1.149 61 N CB 0.183 38.636 38.487 -0.056 0.000 1.434 61 N HN 0.693 nan 8.380 nan 0.000 0.529 62 R N -1.037 119.253 120.500 -0.351 0.000 2.799 62 R HA 0.449 4.789 4.340 -0.000 0.000 0.270 62 R C -1.164 174.744 176.300 -0.654 0.000 1.010 62 R CA -0.710 55.128 56.100 -0.437 0.000 0.916 62 R CB 0.541 30.634 30.300 -0.344 0.000 1.228 62 R HN -0.193 nan 8.270 nan 0.000 0.469 63 F N 1.319 121.036 119.950 -0.390 0.000 2.495 63 F HA 0.276 4.803 4.527 -0.000 0.000 0.365 63 F C -0.406 175.164 175.800 -0.383 0.000 1.090 63 F CA 0.447 58.255 58.000 -0.320 0.000 1.235 63 F CB 0.476 39.368 39.000 -0.179 0.000 1.119 63 F HN 0.285 nan 8.300 nan 0.000 0.562 64 Y N 1.250 121.637 120.300 0.145 0.000 2.328 64 Y HA 0.338 4.888 4.550 -0.000 0.000 0.336 64 Y C 0.223 176.144 175.900 0.035 0.000 0.960 64 Y CA -1.181 56.956 58.100 0.062 0.000 1.134 64 Y CB 1.586 40.052 38.460 0.010 0.000 1.166 64 Y HN 0.379 nan 8.280 nan 0.000 0.464 65 T N 5.441 120.094 114.554 0.166 0.000 2.771 65 T HA 0.405 4.755 4.350 -0.000 0.000 0.291 65 T C 0.051 174.769 174.700 0.029 0.000 0.954 65 T CA -0.480 61.650 62.100 0.051 0.000 1.045 65 T CB 0.272 69.150 68.868 0.017 0.000 0.917 65 T HN 0.187 nan 8.240 nan 0.000 0.484 66 L N 2.392 123.589 121.223 -0.044 0.000 2.490 66 L HA 0.355 4.695 4.340 -0.000 0.000 0.245 66 L C 0.866 177.739 176.870 0.005 0.000 1.185 66 L CA -0.339 54.480 54.840 -0.034 0.000 0.813 66 L CB 0.161 42.126 42.059 -0.156 0.000 1.233 66 L HN 0.524 nan 8.230 nan 0.000 0.489 67 D N -0.156 120.287 120.400 0.073 0.000 2.455 67 D HA 0.085 4.725 4.640 -0.000 0.000 0.241 67 D C -0.133 176.208 176.300 0.068 0.000 1.138 67 D CA 0.207 54.254 54.000 0.079 0.000 0.877 67 D CB 0.591 41.457 40.800 0.110 0.000 1.187 67 D HN 0.373 nan 8.370 nan 0.000 0.451 68 S N 2.026 117.743 115.700 0.029 0.000 2.603 68 S HA 0.280 4.750 4.470 -0.000 0.000 0.268 68 S C 0.475 175.080 174.600 0.007 0.000 1.317 68 S CA -0.510 57.688 58.200 -0.004 0.000 1.012 68 S CB 1.071 64.264 63.200 -0.012 0.000 0.926 68 S HN 0.215 nan 8.310 nan 0.000 0.539 69 K N 1.006 121.369 120.400 -0.061 0.000 2.350 69 K HA 0.513 4.833 4.320 -0.000 0.000 0.241 69 K C -0.797 175.791 176.600 -0.021 0.000 0.994 69 K CA -0.571 55.670 56.287 -0.078 0.000 0.839 69 K CB 1.498 33.760 32.500 -0.398 0.000 1.244 69 K HN 0.558 nan 8.250 nan 0.000 0.443 70 M N 1.151 120.828 119.600 0.130 0.000 2.268 70 M HA 0.245 4.725 4.480 -0.000 0.000 0.344 70 M C -1.027 175.532 176.300 0.432 0.000 1.106 70 M CA -0.757 54.671 55.300 0.214 0.000 1.010 70 M CB 1.298 34.010 32.600 0.188 0.000 1.649 70 M HN 0.437 nan 8.290 nan 0.000 0.443 71 W N 6.037 127.449 121.300 0.186 0.000 2.314 71 W HA 0.423 5.083 4.660 -0.000 0.000 0.310 71 W C -1.130 175.525 176.519 0.228 0.000 1.075 71 W CA -0.975 56.562 57.345 0.319 0.000 1.253 71 W CB 0.521 30.120 29.460 0.231 0.000 1.238 71 W HN 0.710 nan 8.180 nan 0.000 0.440 72 N N 1.294 120.297 118.700 0.505 0.000 2.509 72 N HA 0.328 5.068 4.740 -0.000 0.000 0.280 72 N C 0.586 176.198 175.510 0.171 0.000 1.306 72 N CA -0.199 52.959 53.050 0.179 0.000 0.782 72 N CB 1.177 39.756 38.487 0.153 0.000 1.493 72 N HN 0.123 nan 8.380 nan 0.000 0.498 73 S N -1.623 114.108 115.700 0.051 0.000 2.461 73 S HA -0.262 4.208 4.470 -0.000 0.000 0.246 73 S C 1.173 175.838 174.600 0.107 0.000 1.007 73 S CA 1.669 59.904 58.200 0.059 0.000 0.976 73 S CB -1.295 61.916 63.200 0.017 0.000 0.763 73 S HN 0.887 nan 8.310 nan 0.000 0.508 74 T N -2.385 112.238 114.554 0.116 0.000 3.044 74 T HA 0.344 4.694 4.350 -0.000 0.000 0.260 74 T C 0.382 175.126 174.700 0.074 0.000 1.019 74 T CA -0.254 61.896 62.100 0.084 0.000 0.921 74 T CB -0.098 68.801 68.868 0.051 0.000 1.053 74 T HN 0.202 nan 8.240 nan 0.000 0.533 75 S N 1.968 117.750 115.700 0.136 0.000 2.552 75 S HA 0.178 4.648 4.470 -0.000 0.000 0.289 75 S C 0.920 175.436 174.600 -0.140 0.000 1.304 75 S CA -0.243 57.947 58.200 -0.015 0.000 1.063 75 S CB 0.949 64.230 63.200 0.135 0.000 0.848 75 S HN 0.420 nan 8.310 nan 0.000 0.499 76 K N 1.099 121.318 120.400 -0.302 0.000 2.354 76 K HA 0.297 4.617 4.320 -0.000 0.000 0.194 76 K C 0.862 177.286 176.600 -0.294 0.000 1.038 76 K CA 0.262 56.428 56.287 -0.202 0.000 1.052 76 K CB 0.525 32.966 32.500 -0.099 0.000 0.861 76 K HN 0.894 nan 8.250 nan 0.000 0.535 77 G N 0.455 108.792 108.800 -0.773 0.000 2.340 77 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.527 77 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.527 77 G C -1.937 172.449 174.900 -0.857 0.000 1.381 77 G CA -1.061 43.632 45.100 -0.678 0.000 1.001 77 G HN 0.051 nan 8.290 nan 0.000 0.626 78 W N -0.476 120.802 121.300 -0.036 0.000 3.083 78 W HA 0.748 5.408 4.660 -0.000 0.000 0.333 78 W C -0.585 175.845 176.519 -0.148 0.000 1.217 78 W CA -1.154 56.015 57.345 -0.293 0.000 1.170 78 W CB 2.135 31.349 29.460 -0.411 0.000 1.437 78 W HN 1.025 nan 8.180 nan 0.000 0.557 79 W N 0.718 121.841 121.300 -0.296 0.000 3.296 79 W HA 0.604 5.264 4.660 -0.000 0.000 0.314 79 W C -1.923 174.425 176.519 -0.284 0.000 1.238 79 W CA -1.580 55.693 57.345 -0.120 0.000 1.193 79 W CB 0.981 30.383 29.460 -0.097 0.000 1.383 79 W HN 0.431 nan 8.180 nan 0.000 0.545 80 W N 1.652 123.218 121.300 0.443 0.000 2.975 80 W HA 0.513 5.173 4.660 -0.000 0.000 0.342 80 W C -0.652 176.032 176.519 0.276 0.000 1.168 80 W CA -1.123 56.401 57.345 0.298 0.000 1.141 80 W CB 2.923 32.439 29.460 0.093 0.000 1.445 80 W HN 0.104 nan 8.180 nan 0.000 0.560 81 K N 1.831 122.481 120.400 0.418 0.000 2.371 81 K HA 0.641 4.961 4.320 -0.000 0.000 0.251 81 K C -0.933 175.731 176.600 0.107 0.000 0.934 81 K CA -0.869 55.529 56.287 0.185 0.000 0.798 81 K CB 2.548 35.085 32.500 0.060 0.000 1.204 81 K HN 0.256 nan 8.250 nan 0.000 0.427 82 L N 3.486 124.733 121.223 0.040 0.000 2.334 82 L HA 0.400 4.740 4.340 -0.000 0.000 0.276 82 L C -1.601 175.329 176.870 0.100 0.000 1.014 82 L CA -1.948 52.879 54.840 -0.023 0.000 0.815 82 L CB 1.894 43.749 42.059 -0.341 0.000 1.268 82 L HN 0.475 nan 8.230 nan 0.000 0.428 83 P HA -0.062 nan 4.420 nan 0.000 0.245 83 P C 0.662 178.096 177.300 0.224 0.000 1.212 83 P CA 0.404 63.672 63.100 0.280 0.000 0.774 83 P CB 0.317 32.303 31.700 0.476 0.000 0.999 84 D N 1.940 122.442 120.400 0.171 0.000 2.154 84 D HA -0.236 4.404 4.640 -0.000 0.000 0.190 84 D C 2.007 178.427 176.300 0.199 0.000 1.003 84 D CA 2.089 56.208 54.000 0.198 0.000 0.849 84 D CB -0.663 40.218 40.800 0.134 0.000 0.942 84 D HN 0.060 nan 8.370 nan 0.000 0.446 85 A N -0.496 122.426 122.820 0.170 0.000 2.131 85 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 85 A C 2.117 179.769 177.584 0.114 0.000 1.158 85 A CA 1.105 53.247 52.037 0.175 0.000 0.665 85 A CB -0.524 18.575 19.000 0.165 0.000 0.795 85 A HN 0.456 nan 8.150 nan 0.000 0.460 86 L N -0.853 120.443 121.223 0.122 0.000 2.693 86 L HA 0.053 4.393 4.340 -0.000 0.000 0.235 86 L C 1.984 178.985 176.870 0.218 0.000 1.127 86 L CA 0.469 55.369 54.840 0.100 0.000 0.914 86 L CB -0.065 42.015 42.059 0.036 0.000 1.193 86 L HN 0.506 nan 8.230 nan 0.000 0.502 87 K N -0.360 120.194 120.400 0.256 0.000 2.286 87 K HA -0.229 4.091 4.320 -0.000 0.000 0.203 87 K C 0.787 177.605 176.600 0.364 0.000 1.045 87 K CA 1.913 58.401 56.287 0.336 0.000 0.935 87 K CB -0.112 32.649 32.500 0.437 0.000 0.737 87 K HN 0.103 nan 8.250 nan 0.000 0.460 88 D N 0.018 120.538 120.400 0.201 0.000 2.538 88 D HA 0.120 4.760 4.640 -0.000 0.000 0.231 88 D C -0.605 175.715 176.300 0.033 0.000 1.229 88 D CA -0.224 53.853 54.000 0.127 0.000 0.828 88 D CB 0.356 41.212 40.800 0.094 0.000 1.035 88 D HN 0.035 nan 8.370 nan 0.000 0.495 89 M N 0.806 120.377 119.600 -0.048 0.000 2.055 89 M HA 0.378 4.858 4.480 -0.000 0.000 0.347 89 M C 1.288 177.437 176.300 -0.252 0.000 1.123 89 M CA -0.349 54.763 55.300 -0.314 0.000 1.035 89 M CB 0.399 32.487 32.600 -0.854 0.000 1.484 89 M HN 0.161 nan 8.290 nan 0.000 0.428 90 G N 4.186 112.965 108.800 -0.036 0.000 2.596 90 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.334 90 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.334 90 G C 1.054 176.041 174.900 0.145 0.000 1.351 90 G CA -0.023 45.146 45.100 0.115 0.000 0.965 90 G HN 0.605 nan 8.290 nan 0.000 0.533 91 I N -0.212 120.483 120.570 0.208 0.000 2.264 91 I HA -0.096 4.074 4.170 -0.000 0.000 0.248 91 I C 2.537 178.755 176.117 0.168 0.000 1.111 91 I CA 2.052 63.454 61.300 0.169 0.000 1.382 91 I CB -1.244 36.859 38.000 0.172 0.000 1.060 91 I HN 0.472 nan 8.210 nan 0.000 0.418 92 F N 1.967 122.005 119.950 0.147 0.000 2.095 92 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 92 F C 2.469 178.296 175.800 0.045 0.000 1.104 92 F CA 1.885 59.977 58.000 0.153 0.000 1.232 92 F CB -0.680 38.474 39.000 0.256 0.000 0.987 92 F HN 0.066 nan 8.300 nan 0.000 0.475 93 G N 0.009 108.916 108.800 0.179 0.000 2.446 93 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 93 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 93 G C 1.532 176.515 174.900 0.138 0.000 1.168 93 G CA 0.926 46.115 45.100 0.148 0.000 0.771 93 G HN 0.359 nan 8.290 nan 0.000 0.551 94 E N 1.104 121.386 120.200 0.137 0.000 2.058 94 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 94 E C 2.371 179.064 176.600 0.155 0.000 0.997 94 E CA 0.786 57.320 56.400 0.223 0.000 0.801 94 E CB -0.445 29.365 29.700 0.183 0.000 0.746 94 E HN 0.390 nan 8.360 nan 0.000 0.450 95 N N 1.004 119.591 118.700 -0.188 0.000 2.166 95 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 95 N C 2.058 177.213 175.510 -0.593 0.000 1.019 95 N CA 1.384 54.117 53.050 -0.528 0.000 0.856 95 N CB -0.213 37.470 38.487 -1.341 0.000 0.993 95 N HN 0.349 nan 8.380 nan 0.000 0.426 96 M N -2.033 117.209 119.600 -0.596 0.000 2.557 96 M HA 0.057 4.537 4.480 -0.000 0.000 0.259 96 M C 0.658 176.738 176.300 -0.367 0.000 1.086 96 M CA 1.272 56.327 55.300 -0.409 0.000 1.096 96 M CB -0.136 32.189 32.600 -0.459 0.000 1.424 96 M HN -0.151 nan 8.290 nan 0.000 0.488 97 F N -0.986 118.941 119.950 -0.037 0.000 2.622 97 F HA 0.212 4.739 4.527 -0.000 0.000 0.288 97 F C 1.320 177.048 175.800 -0.121 0.000 1.120 97 F CA 0.388 58.349 58.000 -0.065 0.000 1.423 97 F CB -0.203 38.718 39.000 -0.131 0.000 1.127 97 F HN 0.005 nan 8.300 nan 0.000 0.588 98 Y N -1.123 119.186 120.300 0.016 0.000 2.519 98 Y HA 0.021 4.571 4.550 -0.000 0.000 0.287 98 Y C 0.273 175.992 175.900 -0.302 0.000 1.128 98 Y CA 0.584 58.585 58.100 -0.164 0.000 1.282 98 Y CB -0.422 37.856 38.460 -0.303 0.000 1.027 98 Y HN -0.036 nan 8.280 nan 0.000 0.551 99 H N -2.425 116.733 119.070 0.146 0.000 2.569 99 H HA 0.143 4.699 4.556 -0.000 0.000 0.357 99 H C 0.342 175.791 175.328 0.202 0.000 1.153 99 H CA -0.843 55.302 56.048 0.162 0.000 1.193 99 H CB 1.127 30.980 29.762 0.151 0.000 1.602 99 H HN -0.078 nan 8.280 nan 0.000 0.523 100 F N 1.622 121.691 119.950 0.198 0.000 2.128 100 F HA 0.136 4.663 4.527 -0.000 0.000 0.295 100 F C -0.220 175.664 175.800 0.139 0.000 1.100 100 F CA 1.048 59.127 58.000 0.131 0.000 1.260 100 F CB -0.025 39.035 39.000 0.100 0.000 1.009 100 F HN 0.286 nan 8.300 nan 0.000 0.476 101 L N -0.048 121.098 121.223 -0.130 0.000 2.331 101 L HA 0.676 5.016 4.340 -0.000 0.000 0.275 101 L C 0.210 177.047 176.870 -0.054 0.000 1.022 101 L CA -0.424 54.254 54.840 -0.271 0.000 0.812 101 L CB 1.428 43.323 42.059 -0.272 0.000 1.257 101 L HN 0.143 nan 8.230 nan 0.000 0.435 102 G N 1.191 109.911 108.800 -0.133 0.000 2.690 102 G HA2 0.701 4.661 3.960 -0.000 0.000 0.293 102 G HA3 0.701 4.661 3.960 -0.000 0.000 0.293 102 G C -1.973 172.716 174.900 -0.351 0.000 1.399 102 G CA -0.565 44.399 45.100 -0.227 0.000 0.890 102 G HN 0.501 nan 8.290 nan 0.000 0.485 103 R N -0.330 119.832 120.500 -0.563 0.000 2.566 103 R HA 0.674 5.014 4.340 -0.000 0.000 0.271 103 R C -1.559 174.439 176.300 -0.503 0.000 1.071 103 R CA -0.487 55.230 56.100 -0.639 0.000 0.915 103 R CB 2.060 31.892 30.300 -0.780 0.000 1.228 103 R HN 0.895 nan 8.270 nan 0.000 0.449 104 S N 1.599 117.114 115.700 -0.308 0.000 2.565 104 S HA 0.651 5.121 4.470 -0.000 0.000 0.274 104 S C -1.233 173.111 174.600 -0.427 0.000 1.144 104 S CA -0.195 57.800 58.200 -0.343 0.000 0.849 104 S CB 1.514 64.577 63.200 -0.228 0.000 1.103 104 S HN 0.803 nan 8.310 nan 0.000 0.455 105 G N 0.949 109.384 108.800 -0.608 0.000 2.667 105 G HA2 0.804 4.764 3.960 -0.000 0.000 0.310 105 G HA3 0.804 4.764 3.960 -0.000 0.000 0.310 105 G C -2.029 172.298 174.900 -0.955 0.000 1.259 105 G CA -0.594 44.147 45.100 -0.599 0.000 1.019 105 G HN 0.612 nan 8.290 nan 0.000 0.496 106 Y N -1.961 118.147 120.300 -0.320 0.000 2.597 106 Y HA 0.548 5.098 4.550 -0.000 0.000 0.340 106 Y C -0.007 175.654 175.900 -0.398 0.000 1.097 106 Y CA -0.856 57.032 58.100 -0.353 0.000 1.037 106 Y CB 2.307 40.569 38.460 -0.329 0.000 1.305 106 Y HN 0.448 nan 8.280 nan 0.000 0.463 107 T N 2.311 116.758 114.554 -0.179 0.000 2.786 107 T HA 0.569 4.919 4.350 -0.000 0.000 0.283 107 T C -1.101 173.576 174.700 -0.038 0.000 0.992 107 T CA -0.586 61.410 62.100 -0.173 0.000 0.954 107 T CB 0.735 69.475 68.868 -0.213 0.000 0.934 107 T HN 0.339 nan 8.240 nan 0.000 0.440 108 V N 4.212 124.099 119.914 -0.046 0.000 2.384 108 V HA 0.371 4.491 4.120 -0.000 0.000 0.287 108 V C -0.551 175.573 176.094 0.051 0.000 1.020 108 V CA -0.786 61.492 62.300 -0.037 0.000 0.850 108 V CB 1.061 32.782 31.823 -0.172 0.000 0.987 108 V HN 0.857 nan 8.190 nan 0.000 0.436 109 H N 3.698 122.753 119.070 -0.027 0.000 2.685 109 H HA 0.624 5.180 4.556 -0.000 0.000 0.307 109 H C -0.914 174.325 175.328 -0.148 0.000 1.017 109 H CA -0.340 55.656 56.048 -0.087 0.000 1.237 109 H CB 1.500 31.176 29.762 -0.144 0.000 1.409 109 H HN 0.434 nan 8.280 nan 0.000 0.488 110 V N 5.929 125.576 119.914 -0.444 0.000 2.439 110 V HA 0.272 4.392 4.120 -0.000 0.000 0.282 110 V C -0.219 175.607 176.094 -0.447 0.000 1.039 110 V CA -0.523 61.551 62.300 -0.377 0.000 0.913 110 V CB 1.338 32.999 31.823 -0.270 0.000 0.983 110 V HN 0.787 nan 8.190 nan 0.000 0.460 111 Q N 3.024 122.638 119.800 -0.310 0.000 2.337 111 Q HA 0.709 5.049 4.340 -0.000 0.000 0.266 111 Q C -0.797 175.128 176.000 -0.126 0.000 1.023 111 Q CA -0.343 55.328 55.803 -0.220 0.000 0.829 111 Q CB 2.292 30.944 28.738 -0.144 0.000 1.306 111 Q HN 0.764 nan 8.270 nan 0.000 0.449 112 C N 4.085 123.344 119.300 -0.068 0.000 3.080 112 C HA 0.370 4.830 4.460 -0.000 0.000 0.388 112 C C -1.636 173.375 174.990 0.035 0.000 1.079 112 C CA -0.708 58.316 59.018 0.010 0.000 1.289 112 C CB -0.121 27.658 27.740 0.065 0.000 1.702 112 C HN 1.006 nan 8.230 nan 0.000 0.516 113 N N 4.054 122.760 118.700 0.010 0.000 2.430 113 N HA 0.823 5.563 4.740 -0.000 0.000 0.298 113 N C -0.062 175.414 175.510 -0.056 0.000 1.130 113 N CA 0.072 53.117 53.050 -0.009 0.000 0.894 113 N CB 2.403 40.880 38.487 -0.018 0.000 1.209 113 N HN 0.738 nan 8.380 nan 0.000 0.503 114 A N 1.166 123.923 122.820 -0.104 0.000 2.597 114 A HA 0.701 5.021 4.320 -0.000 0.000 0.191 114 A C -0.305 177.133 177.584 -0.243 0.000 1.336 114 A CA 0.453 52.303 52.037 -0.312 0.000 1.516 114 A CB -0.084 18.696 19.000 -0.366 0.000 1.849 114 A HN 1.043 nan 8.150 nan 0.000 0.640 115 S N -1.519 114.099 115.700 -0.136 0.000 2.615 115 S HA 0.440 4.910 4.470 -0.000 0.000 0.269 115 S C -0.685 174.022 174.600 0.178 0.000 1.161 115 S CA -0.161 58.104 58.200 0.109 0.000 0.817 115 S CB 0.998 64.366 63.200 0.280 0.000 1.131 115 S HN 0.403 nan 8.310 nan 0.000 0.467 116 K N -0.060 120.442 120.400 0.169 0.000 2.589 116 K HA 0.211 4.531 4.320 -0.000 0.000 0.192 116 K C -0.475 175.947 176.600 -0.296 0.000 1.029 116 K CA 0.691 56.949 56.287 -0.050 0.000 1.031 116 K CB -0.396 32.028 32.500 -0.127 0.000 0.821 116 K HN 0.559 nan 8.250 nan 0.000 0.502 117 F N -1.208 118.805 119.950 0.105 0.000 2.724 117 F HA 0.209 4.736 4.527 -0.000 0.000 0.310 117 F C 0.190 175.985 175.800 -0.009 0.000 1.107 117 F CA -0.599 57.426 58.000 0.043 0.000 1.218 117 F CB 0.359 39.367 39.000 0.015 0.000 1.042 117 F HN -0.055 nan 8.300 nan 0.000 0.540 118 H N 0.498 119.613 119.070 0.074 0.000 2.595 118 H HA 0.634 5.190 4.556 -0.000 0.000 0.346 118 H C -0.330 174.986 175.328 -0.020 0.000 1.181 118 H CA -0.659 55.395 56.048 0.010 0.000 1.242 118 H CB 1.328 31.080 29.762 -0.016 0.000 1.652 118 H HN 0.117 nan 8.280 nan 0.000 0.548 119 Q N 0.634 120.478 119.800 0.073 0.000 2.418 119 Q HA 0.694 5.034 4.340 -0.000 0.000 0.282 119 Q C -1.149 174.873 176.000 0.037 0.000 1.044 119 Q CA -1.274 54.558 55.803 0.048 0.000 0.813 119 Q CB 3.078 31.828 28.738 0.019 0.000 1.428 119 Q HN 0.893 nan 8.270 nan 0.000 0.402 120 G N 0.505 109.380 108.800 0.125 0.000 2.340 120 G HA2 0.453 4.413 3.960 -0.000 0.000 0.300 120 G HA3 0.453 4.413 3.960 -0.000 0.000 0.300 120 G C -1.528 173.629 174.900 0.429 0.000 1.488 120 G CA -0.433 44.828 45.100 0.267 0.000 0.878 120 G HN 0.608 nan 8.290 nan 0.000 0.618 121 T N 0.795 115.658 114.554 0.515 0.000 3.071 121 T HA 0.585 4.935 4.350 -0.000 0.000 0.311 121 T C -0.393 174.489 174.700 0.303 0.000 1.042 121 T CA -0.504 61.816 62.100 0.366 0.000 1.028 121 T CB 1.306 70.306 68.868 0.220 0.000 1.068 121 T HN 0.563 nan 8.240 nan 0.000 0.451 122 L N 3.127 124.470 121.223 0.200 0.000 2.317 122 L HA 0.653 4.993 4.340 -0.000 0.000 0.281 122 L C -0.658 176.310 176.870 0.163 0.000 1.024 122 L CA -1.214 53.654 54.840 0.047 0.000 0.810 122 L CB 1.498 43.460 42.059 -0.161 0.000 1.240 122 L HN 0.411 nan 8.230 nan 0.000 0.427 123 L N 4.620 125.888 121.223 0.076 0.000 2.265 123 L HA 0.490 4.830 4.340 -0.000 0.000 0.289 123 L C -0.644 176.156 176.870 -0.115 0.000 1.033 123 L CA -0.122 54.622 54.840 -0.160 0.000 0.814 123 L CB 1.424 43.402 42.059 -0.134 0.000 1.203 123 L HN 0.268 nan 8.230 nan 0.000 0.423 124 V N 6.335 126.155 119.914 -0.156 0.000 2.347 124 V HA 0.591 4.711 4.120 -0.000 0.000 0.280 124 V C -0.198 175.861 176.094 -0.058 0.000 1.021 124 V CA -0.514 61.745 62.300 -0.069 0.000 0.847 124 V CB 1.405 33.182 31.823 -0.077 0.000 0.990 124 V HN 0.586 nan 8.190 nan 0.000 0.444 125 V N 5.248 125.154 119.914 -0.015 0.000 2.823 125 V HA 0.586 4.706 4.120 -0.000 0.000 0.312 125 V C -0.282 175.799 176.094 -0.022 0.000 1.072 125 V CA -0.782 61.520 62.300 0.003 0.000 0.937 125 V CB 2.376 34.207 31.823 0.013 0.000 1.013 125 V HN 0.689 nan 8.190 nan 0.000 0.430 126 M N 4.734 124.315 119.600 -0.031 0.000 2.078 126 M HA 0.576 5.056 4.480 -0.000 0.000 0.320 126 M C -0.942 175.408 176.300 0.082 0.000 0.969 126 M CA -0.145 55.138 55.300 -0.027 0.000 0.929 126 M CB 1.181 33.622 32.600 -0.265 0.000 1.504 126 M HN 0.491 nan 8.290 nan 0.000 0.419 127 I N 6.315 126.861 120.570 -0.041 0.000 2.378 127 I HA 0.409 4.579 4.170 -0.000 0.000 0.291 127 I C -2.112 173.841 176.117 -0.273 0.000 0.992 127 I CA -1.879 59.126 61.300 -0.492 0.000 1.154 127 I CB 2.160 39.629 38.000 -0.884 0.000 1.315 127 I HN 0.313 nan 8.210 nan 0.000 0.448 128 P HA 0.149 nan 4.420 nan 0.000 0.290 128 P C -0.774 176.302 177.300 -0.373 0.000 1.276 128 P CA -0.062 62.630 63.100 -0.681 0.000 0.808 128 P CB 0.835 32.088 31.700 -0.745 0.000 0.966 129 E N 0.360 120.384 120.200 -0.294 0.000 2.222 129 E HA -0.269 4.081 4.350 -0.000 0.000 0.189 129 E C -0.253 176.313 176.600 -0.056 0.000 1.415 129 E CA 0.783 57.112 56.400 -0.117 0.000 0.689 129 E CB -2.469 27.182 29.700 -0.082 0.000 1.107 129 E HN 0.709 nan 8.360 nan 0.000 0.350 130 H N 1.125 120.073 119.070 -0.203 0.000 3.092 130 H HA 0.145 4.701 4.556 -0.000 0.000 0.263 130 H C 0.494 175.711 175.328 -0.184 0.000 1.611 130 H CA -0.187 55.735 56.048 -0.210 0.000 1.457 130 H CB 0.360 29.963 29.762 -0.266 0.000 1.731 130 H HN 0.214 nan 8.280 nan 0.000 0.532 131 Q N 5.987 125.725 119.800 -0.103 0.000 2.381 131 Q HA 0.116 4.456 4.340 -0.000 0.000 0.243 131 Q C -0.240 175.619 176.000 -0.236 0.000 1.154 131 Q CA -0.503 55.209 55.803 -0.151 0.000 0.899 131 Q CB 0.266 28.961 28.738 -0.073 0.000 1.396 131 Q HN 0.685 nan 8.270 nan 0.000 0.485 132 L N 2.094 123.106 121.223 -0.352 0.000 2.483 132 L HA 0.238 4.578 4.340 -0.000 0.000 0.275 132 L C 0.363 177.136 176.870 -0.162 0.000 1.220 132 L CA -0.235 54.400 54.840 -0.341 0.000 0.833 132 L CB 0.371 42.199 42.059 -0.386 0.000 1.102 132 L HN 0.611 nan 8.230 nan 0.000 0.490 133 A N 1.145 123.899 122.820 -0.110 0.000 2.313 133 A HA 0.785 5.105 4.320 -0.000 0.000 0.323 133 A C -0.247 177.315 177.584 -0.036 0.000 1.133 133 A CA -0.414 51.587 52.037 -0.060 0.000 0.847 133 A CB 1.587 20.554 19.000 -0.054 0.000 1.308 133 A HN 0.708 nan 8.150 nan 0.000 0.475 134 T N -1.660 112.878 114.554 -0.026 0.000 2.885 134 T HA 0.656 5.006 4.350 -0.000 0.000 0.285 134 T C -0.565 174.126 174.700 -0.014 0.000 1.019 134 T CA -0.620 61.469 62.100 -0.018 0.000 1.010 134 T CB 1.153 70.012 68.868 -0.015 0.000 1.022 134 T HN 0.638 nan 8.240 nan 0.000 0.466 135 V N 3.077 122.987 119.914 -0.008 0.000 2.472 135 V HA 0.378 4.498 4.120 -0.000 0.000 0.290 135 V C 0.375 176.469 176.094 -0.000 0.000 1.037 135 V CA -1.071 61.227 62.300 -0.003 0.000 0.908 135 V CB 0.930 32.759 31.823 0.010 0.000 0.985 135 V HN 1.079 nan 8.190 nan 0.000 0.454 136 N N 3.110 121.811 118.700 0.002 0.000 2.701 136 N HA -0.203 4.537 4.740 -0.000 0.000 0.250 136 N C 0.351 175.862 175.510 0.001 0.000 1.046 136 N CA 1.036 54.089 53.050 0.004 0.000 0.733 136 N CB -0.627 37.866 38.487 0.009 0.000 0.973 136 N HN 0.815 nan 8.380 nan 0.000 0.541 137 K N -0.331 120.069 120.400 -0.001 0.000 2.676 137 K HA 0.300 4.620 4.320 -0.000 0.000 0.205 137 K C 1.261 177.862 176.600 0.001 0.000 1.084 137 K CA 0.259 56.546 56.287 -0.001 0.000 1.057 137 K CB 0.746 33.243 32.500 -0.005 0.000 0.791 137 K HN 0.360 nan 8.250 nan 0.000 0.484 138 G N 2.981 111.781 108.800 0.001 0.000 2.574 138 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.286 138 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.286 138 G C 0.138 175.038 174.900 0.001 0.000 1.212 138 G CA 0.486 45.587 45.100 0.002 0.000 0.979 138 G HN 0.520 nan 8.290 nan 0.000 0.557 139 N N 0.307 119.008 118.700 0.003 0.000 2.346 139 N HA 0.296 5.036 4.740 -0.000 0.000 0.225 139 N C 0.224 175.739 175.510 0.008 0.000 1.144 139 N CA 0.509 53.562 53.050 0.004 0.000 0.837 139 N CB 0.416 38.906 38.487 0.004 0.000 1.069 139 N HN 0.617 nan 8.380 nan 0.000 0.487 140 V N 1.494 121.414 119.914 0.010 0.000 2.488 140 V HA 0.167 4.287 4.120 -0.000 0.000 0.277 140 V C -0.080 176.025 176.094 0.019 0.000 1.046 140 V CA -0.567 61.743 62.300 0.018 0.000 0.986 140 V CB 0.483 32.317 31.823 0.018 0.000 0.989 140 V HN 0.323 nan 8.190 nan 0.000 0.475 141 N N 2.762 121.480 118.700 0.030 0.000 2.472 141 N HA 0.555 5.295 4.740 -0.000 0.000 0.289 141 N C 0.116 175.660 175.510 0.057 0.000 1.156 141 N CA -0.397 52.672 53.050 0.030 0.000 0.940 141 N CB 1.549 40.053 38.487 0.028 0.000 1.200 141 N HN 0.771 nan 8.380 nan 0.000 0.511 142 A N 0.346 123.195 122.820 0.049 0.000 2.580 142 A HA 0.336 4.656 4.320 -0.000 0.000 0.244 142 A C 0.980 178.667 177.584 0.172 0.000 1.045 142 A CA 0.270 52.362 52.037 0.093 0.000 0.761 142 A CB -0.740 18.288 19.000 0.046 0.000 0.962 142 A HN 0.610 nan 8.150 nan 0.000 0.512 143 G N 0.927 109.910 108.800 0.304 0.000 2.483 143 G HA2 0.299 4.259 3.960 -0.000 0.000 0.248 143 G HA3 0.299 4.259 3.960 -0.000 0.000 0.248 143 G C 0.551 175.614 174.900 0.273 0.000 1.248 143 G CA 0.065 45.352 45.100 0.313 0.000 0.838 143 G HN 0.829 nan 8.290 nan 0.000 0.566 144 Y N 1.480 121.854 120.300 0.123 0.000 2.062 144 Y HA -0.331 4.219 4.550 -0.000 0.000 0.276 144 Y C 2.812 178.808 175.900 0.159 0.000 1.189 144 Y CA 2.746 60.935 58.100 0.150 0.000 1.130 144 Y CB 0.049 38.517 38.460 0.014 0.000 0.959 144 Y HN 0.603 nan 8.280 nan 0.000 0.499 145 K N -0.972 119.513 120.400 0.141 0.000 2.074 145 K HA -0.267 4.053 4.320 -0.000 0.000 0.209 145 K C 1.787 178.261 176.600 -0.211 0.000 1.048 145 K CA 2.137 58.367 56.287 -0.094 0.000 0.926 145 K CB -0.569 31.721 32.500 -0.350 0.000 0.713 145 K HN 0.461 nan 8.250 nan 0.000 0.444 146 Y N 0.403 120.777 120.300 0.123 0.000 2.439 146 Y HA -0.079 4.471 4.550 -0.000 0.000 0.292 146 Y C 2.238 178.216 175.900 0.131 0.000 1.130 146 Y CA 1.385 59.541 58.100 0.092 0.000 1.254 146 Y CB -0.300 38.209 38.460 0.080 0.000 1.000 146 Y HN 0.221 nan 8.280 nan 0.000 0.554 147 T N -3.755 110.908 114.554 0.181 0.000 3.206 147 T HA 0.139 4.489 4.350 -0.000 0.000 0.253 147 T C -0.148 174.381 174.700 -0.285 0.000 1.042 147 T CA 0.027 62.152 62.100 0.041 0.000 0.931 147 T CB -0.670 68.122 68.868 -0.126 0.000 1.029 147 T HN 0.310 nan 8.240 nan 0.000 0.564 148 H N 1.179 120.226 119.070 -0.039 0.000 2.716 148 H HA 0.306 4.862 4.556 -0.000 0.000 0.230 148 H C -2.030 173.306 175.328 0.013 0.000 1.401 148 H CA -1.460 54.554 56.048 -0.058 0.000 1.168 148 H CB 1.086 30.704 29.762 -0.241 0.000 1.935 148 H HN 0.172 nan 8.280 nan 0.000 0.538 149 P HA 0.041 nan 4.420 nan 0.000 0.237 149 P C 1.099 178.433 177.300 0.056 0.000 1.178 149 P CA 1.261 64.366 63.100 0.009 0.000 0.766 149 P CB 0.616 32.224 31.700 -0.152 0.000 0.876 150 G N 2.323 111.201 108.800 0.128 0.000 2.645 150 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.246 150 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.246 150 G C 0.901 175.928 174.900 0.211 0.000 1.322 150 G CA 0.402 45.601 45.100 0.166 0.000 0.898 150 G HN 0.368 nan 8.290 nan 0.000 0.573 151 E N -0.146 120.174 120.200 0.201 0.000 2.273 151 E HA -0.014 4.336 4.350 -0.000 0.000 0.198 151 E C 2.515 179.323 176.600 0.347 0.000 1.002 151 E CA 1.988 58.541 56.400 0.256 0.000 0.828 151 E CB -0.307 29.480 29.700 0.145 0.000 0.747 151 E HN 1.276 nan 8.360 nan 0.000 0.491 152 A N 1.791 124.717 122.820 0.177 0.000 2.015 152 A HA 0.181 4.501 4.320 -0.000 0.000 0.219 152 A C 1.540 179.060 177.584 -0.107 0.000 1.163 152 A CA 1.185 53.273 52.037 0.084 0.000 0.646 152 A CB -1.023 17.980 19.000 0.006 0.000 0.806 152 A HN 0.552 nan 8.150 nan 0.000 0.448 153 G N -1.076 107.570 108.800 -0.257 0.000 2.692 153 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.248 153 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.248 153 G C -0.065 174.325 174.900 -0.850 0.000 1.340 153 G CA 0.276 44.828 45.100 -0.914 0.000 0.896 153 G HN 1.141 nan 8.290 nan 0.000 0.570 154 R N 0.177 119.940 120.500 -1.230 0.000 2.534 154 R HA 0.565 4.905 4.340 -0.000 0.000 0.301 154 R C -0.360 175.447 176.300 -0.822 0.000 0.961 154 R CA -0.463 54.968 56.100 -1.116 0.000 0.871 154 R CB 1.184 30.368 30.300 -1.861 0.000 1.170 154 R HN 0.516 nan 8.270 nan 0.000 0.446 155 E N 3.862 123.770 120.200 -0.486 0.000 2.001 155 E HA 0.132 4.482 4.350 -0.000 0.000 0.279 155 E C -0.452 175.913 176.600 -0.392 0.000 1.045 155 E CA -0.534 55.650 56.400 -0.360 0.000 0.833 155 E CB 1.406 31.012 29.700 -0.158 0.000 1.077 155 E HN 0.397 nan 8.360 nan 0.000 0.397 156 V N 2.496 122.141 119.914 -0.448 0.000 2.617 156 V HA 0.052 4.172 4.120 -0.000 0.000 0.304 156 V C 1.380 177.372 176.094 -0.171 0.000 1.040 156 V CA 1.399 63.551 62.300 -0.247 0.000 1.149 156 V CB 0.704 32.478 31.823 -0.082 0.000 0.914 156 V HN 1.064 nan 8.190 nan 0.000 0.487 157 G N 3.531 112.282 108.800 -0.082 0.000 2.137 157 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.237 157 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.237 157 G C 0.551 175.414 174.900 -0.061 0.000 1.002 157 G CA 0.934 46.004 45.100 -0.050 0.000 0.702 157 G HN 1.211 nan 8.290 nan 0.000 0.515 158 T N -4.154 110.351 114.554 -0.081 0.000 3.125 158 T HA 0.270 4.620 4.350 -0.000 0.000 0.252 158 T C 0.790 175.459 174.700 -0.052 0.000 0.981 158 T CA 0.617 62.680 62.100 -0.061 0.000 1.069 158 T CB 0.179 69.005 68.868 -0.069 0.000 1.091 158 T HN 0.185 nan 8.240 nan 0.000 0.460 159 Q N 2.404 122.162 119.800 -0.070 0.000 2.320 159 Q HA 0.166 4.506 4.340 -0.000 0.000 0.311 159 Q C -0.284 175.689 176.000 -0.046 0.000 1.083 159 Q CA 0.167 55.936 55.803 -0.057 0.000 1.001 159 Q CB 0.388 29.079 28.738 -0.079 0.000 1.074 159 Q HN 0.364 nan 8.270 nan 0.000 0.379 160 V N 4.663 124.560 119.914 -0.029 0.000 2.425 160 V HA -0.073 4.047 4.120 -0.000 0.000 0.276 160 V C 0.898 176.968 176.094 -0.041 0.000 1.017 160 V CA 0.199 62.485 62.300 -0.023 0.000 1.062 160 V CB -0.302 31.517 31.823 -0.008 0.000 0.997 160 V HN 0.665 nan 8.190 nan 0.000 0.476 161 E N 4.068 124.239 120.200 -0.050 0.000 2.641 161 E HA -0.081 4.269 4.350 -0.000 0.000 0.272 161 E C 0.150 176.706 176.600 -0.074 0.000 0.990 161 E CA 0.541 56.897 56.400 -0.074 0.000 0.971 161 E CB 0.270 29.941 29.700 -0.049 0.000 0.967 161 E HN 0.687 nan 8.360 nan 0.000 0.464 162 N N 0.903 119.528 118.700 -0.124 0.000 2.494 162 N HA 0.004 4.744 4.740 -0.000 0.000 0.270 162 N C 0.154 175.599 175.510 -0.108 0.000 1.285 162 N CA -0.528 52.466 53.050 -0.092 0.000 0.812 162 N CB 1.573 40.006 38.487 -0.089 0.000 1.557 162 N HN 0.517 nan 8.380 nan 0.000 0.487 163 E N 0.728 120.904 120.200 -0.040 0.000 2.065 163 E HA -0.171 4.179 4.350 -0.000 0.000 0.201 163 E C 0.137 176.713 176.600 -0.039 0.000 1.016 163 E CA 1.378 57.764 56.400 -0.024 0.000 0.818 163 E CB 0.160 29.868 29.700 0.013 0.000 0.749 163 E HN 0.434 nan 8.360 nan 0.000 0.453 164 K N 0.954 121.345 120.400 -0.014 0.000 2.546 164 K HA 0.027 4.347 4.320 -0.000 0.000 0.198 164 K C 0.227 176.714 176.600 -0.188 0.000 1.028 164 K CA 0.051 56.353 56.287 0.025 0.000 1.150 164 K CB 0.145 32.792 32.500 0.245 0.000 0.876 164 K HN 0.110 nan 8.250 nan 0.000 0.508 165 Q N 2.211 121.766 119.800 -0.408 0.000 2.304 165 Q HA 0.100 4.440 4.340 -0.000 0.000 0.260 165 Q C -2.368 173.510 176.000 -0.203 0.000 0.965 165 Q CA -1.717 53.758 55.803 -0.548 0.000 0.898 165 Q CB 0.894 29.359 28.738 -0.454 0.000 1.196 165 Q HN -0.006 nan 8.270 nan 0.000 0.402 166 P HA 0.044 nan 4.420 nan 0.000 0.275 166 P C -0.911 176.393 177.300 0.007 0.000 1.266 166 P CA -0.518 62.569 63.100 -0.022 0.000 0.793 166 P CB 0.693 32.404 31.700 0.020 0.000 1.074 167 S N -0.222 115.505 115.700 0.044 0.000 2.568 167 S HA 0.031 4.501 4.470 -0.000 0.000 0.282 167 S C 0.359 175.112 174.600 0.254 0.000 1.338 167 S CA 0.136 58.403 58.200 0.112 0.000 1.045 167 S CB -0.520 62.740 63.200 0.100 0.000 0.873 167 S HN 0.296 nan 8.310 nan 0.000 0.516 168 D N 1.097 121.652 120.400 0.258 0.000 2.501 168 D HA 0.249 4.889 4.640 -0.000 0.000 0.224 168 D C -0.970 175.576 176.300 0.411 0.000 1.202 168 D CA -0.198 54.021 54.000 0.365 0.000 0.829 168 D CB 0.214 41.111 40.800 0.161 0.000 1.023 168 D HN 0.509 nan 8.370 nan 0.000 0.499 169 D N 1.205 121.756 120.400 0.252 0.000 2.402 169 D HA -0.017 4.623 4.640 -0.000 0.000 0.235 169 D C 1.497 177.576 176.300 -0.369 0.000 1.226 169 D CA -0.045 53.972 54.000 0.029 0.000 0.918 169 D CB 0.691 41.410 40.800 -0.135 0.000 1.043 169 D HN 0.218 nan 8.370 nan 0.000 0.506 170 N N 2.682 121.256 118.700 -0.211 0.000 2.244 170 N HA -0.175 4.565 4.740 -0.000 0.000 0.183 170 N C 1.673 176.985 175.510 -0.329 0.000 1.016 170 N CA 0.699 53.431 53.050 -0.529 0.000 0.866 170 N CB -0.533 37.924 38.487 -0.049 0.000 0.980 170 N HN 0.599 nan 8.380 nan 0.000 0.430 171 W N 0.061 121.220 121.300 -0.235 0.000 2.825 171 W HA 0.272 4.932 4.660 -0.000 0.000 0.243 171 W C 0.229 176.654 176.519 -0.157 0.000 1.293 171 W CA -0.204 57.050 57.345 -0.152 0.000 1.403 171 W CB -0.664 28.745 29.460 -0.085 0.000 1.134 171 W HN 0.003 nan 8.180 nan 0.000 0.666 172 L N 1.548 122.246 121.223 -0.875 0.000 3.066 172 L HA 0.192 4.532 4.340 -0.000 0.000 0.265 172 L C 0.253 176.825 176.870 -0.497 0.000 1.232 172 L CA -0.115 54.240 54.840 -0.809 0.000 1.031 172 L CB -0.911 40.537 42.059 -1.017 0.000 1.379 172 L HN -0.031 nan 8.230 nan 0.000 0.563 173 N N -0.268 118.117 118.700 -0.525 0.000 2.681 173 N HA -0.294 4.446 4.740 -0.000 0.000 0.250 173 N C -0.042 175.337 175.510 -0.218 0.000 1.133 173 N CA 0.719 53.537 53.050 -0.387 0.000 0.732 173 N CB -1.009 37.432 38.487 -0.077 0.000 1.107 173 N HN 0.297 nan 8.380 nan 0.000 0.559 174 F N -2.099 117.811 119.950 -0.067 0.000 3.048 174 F HA -0.285 4.242 4.527 -0.000 0.000 0.287 174 F C 0.933 176.635 175.800 -0.163 0.000 0.796 174 F CA 1.275 59.207 58.000 -0.112 0.000 1.111 174 F CB -2.045 36.871 39.000 -0.141 0.000 1.320 174 F HN 0.470 nan 8.300 nan 0.000 0.430 175 D N -2.085 118.295 120.400 -0.033 0.000 2.583 175 D HA 0.401 5.041 4.640 -0.000 0.000 0.282 175 D C 1.234 177.491 176.300 -0.073 0.000 1.485 175 D CA 0.556 54.529 54.000 -0.046 0.000 0.834 175 D CB 0.104 40.908 40.800 0.007 0.000 1.258 175 D HN 0.672 nan 8.370 nan 0.000 0.470 176 G N 0.194 108.909 108.800 -0.142 0.000 2.132 176 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.234 176 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.234 176 G C 0.258 175.071 174.900 -0.145 0.000 0.989 176 G CA 0.379 45.386 45.100 -0.155 0.000 0.676 176 G HN 0.993 nan 8.290 nan 0.000 0.522 177 T N -1.600 112.865 114.554 -0.147 0.000 2.907 177 T HA 0.746 5.096 4.350 -0.000 0.000 0.292 177 T C 0.143 174.751 174.700 -0.153 0.000 1.043 177 T CA -1.009 61.027 62.100 -0.107 0.000 1.003 177 T CB 2.396 71.245 68.868 -0.032 0.000 1.084 177 T HN 0.491 nan 8.240 nan 0.000 0.483 178 L N 2.860 124.021 121.223 -0.104 0.000 2.380 178 L HA 0.237 4.577 4.340 -0.000 0.000 0.273 178 L C 1.762 178.604 176.870 -0.047 0.000 1.138 178 L CA -0.762 54.033 54.840 -0.076 0.000 0.832 178 L CB 0.805 42.861 42.059 -0.005 0.000 1.124 178 L HN 0.707 nan 8.230 nan 0.000 0.454 179 L N 3.533 124.737 121.223 -0.033 0.000 2.081 179 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 179 L C 2.085 178.958 176.870 0.005 0.000 1.080 179 L CA 2.241 57.071 54.840 -0.017 0.000 0.754 179 L CB -0.582 41.489 42.059 0.020 0.000 0.893 179 L HN 0.771 nan 8.230 nan 0.000 0.433 180 G N -0.894 107.921 108.800 0.025 0.000 2.535 180 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.218 180 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.218 180 G C 1.113 176.005 174.900 -0.014 0.000 1.122 180 G CA 0.700 45.813 45.100 0.022 0.000 0.769 180 G HN 0.507 nan 8.290 nan 0.000 0.549 181 N N -0.047 118.633 118.700 -0.034 0.000 2.235 181 N HA 0.191 4.931 4.740 -0.000 0.000 0.209 181 N C 1.733 177.177 175.510 -0.111 0.000 1.122 181 N CA -0.166 52.841 53.050 -0.072 0.000 0.845 181 N CB 0.496 38.940 38.487 -0.072 0.000 1.004 181 N HN 0.244 nan 8.380 nan 0.000 0.499 182 L N 0.024 121.207 121.223 -0.067 0.000 2.275 182 L HA -0.049 4.291 4.340 -0.000 0.000 0.215 182 L C 1.229 178.048 176.870 -0.085 0.000 1.119 182 L CA 0.520 55.364 54.840 0.006 0.000 0.790 182 L CB -0.080 41.991 42.059 0.019 0.000 0.919 182 L HN 0.092 nan 8.230 nan 0.000 0.443 183 L N -0.587 120.492 121.223 -0.239 0.000 2.551 183 L HA -0.196 4.144 4.340 -0.000 0.000 0.230 183 L C 2.037 178.854 176.870 -0.089 0.000 1.163 183 L CA 1.126 55.709 54.840 -0.427 0.000 0.826 183 L CB -0.594 41.248 42.059 -0.361 0.000 0.943 183 L HN 0.204 nan 8.230 nan 0.000 0.452 184 I N -1.662 118.807 120.570 -0.168 0.000 3.291 184 I HA -0.037 4.133 4.170 -0.000 0.000 0.279 184 I C 0.491 176.500 176.117 -0.180 0.000 1.294 184 I CA 0.441 61.622 61.300 -0.199 0.000 1.428 184 I CB -0.220 37.566 38.000 -0.356 0.000 1.070 184 I HN -0.157 nan 8.210 nan 0.000 0.478 185 F N 1.794 121.794 119.950 0.084 0.000 2.440 185 F HA 0.515 5.042 4.527 -0.000 0.000 0.328 185 F C -1.936 173.907 175.800 0.073 0.000 1.070 185 F CA -3.213 54.834 58.000 0.078 0.000 1.011 185 F CB -0.198 38.839 39.000 0.061 0.000 1.226 185 F HN -0.201 nan 8.300 nan 0.000 0.491 186 P HA 0.061 nan 4.420 nan 0.000 0.261 186 P C -0.825 176.485 177.300 0.017 0.000 1.183 186 P CA 0.773 63.829 63.100 -0.075 0.000 0.761 186 P CB 0.025 31.579 31.700 -0.244 0.000 0.785 187 H N 1.077 120.087 119.070 -0.099 0.000 2.948 187 H HA 0.569 5.125 4.556 -0.000 0.000 0.315 187 H C -1.395 173.845 175.328 -0.146 0.000 1.360 187 H CA -0.852 55.112 56.048 -0.140 0.000 1.125 187 H CB 1.404 31.061 29.762 -0.175 0.000 1.844 187 H HN 0.367 nan 8.280 nan 0.000 0.529 188 Q N -0.037 119.690 119.800 -0.121 0.000 2.630 188 Q HA 0.416 4.756 4.340 -0.000 0.000 0.295 188 Q C -1.780 174.159 176.000 -0.100 0.000 0.944 188 Q CA -0.753 54.999 55.803 -0.085 0.000 0.766 188 Q CB 3.270 31.967 28.738 -0.068 0.000 1.471 188 Q HN 0.404 nan 8.270 nan 0.000 0.416 189 F N 0.714 120.715 119.950 0.085 0.000 2.546 189 F HA 0.548 5.075 4.527 -0.000 0.000 0.320 189 F C -0.120 175.705 175.800 0.042 0.000 1.076 189 F CA -0.602 57.445 58.000 0.077 0.000 0.928 189 F CB 1.425 40.479 39.000 0.090 0.000 1.189 189 F HN 0.275 nan 8.300 nan 0.000 0.465 190 I N 3.072 123.796 120.570 0.257 0.000 2.388 190 I HA 0.203 4.373 4.170 -0.000 0.000 0.281 190 I C -0.661 175.582 176.117 0.210 0.000 1.046 190 I CA -0.504 60.892 61.300 0.161 0.000 1.187 190 I CB 0.772 38.821 38.000 0.082 0.000 1.351 190 I HN 0.430 nan 8.210 nan 0.000 0.472 191 N N 6.546 125.351 118.700 0.174 0.000 2.462 191 N HA 0.276 5.016 4.740 -0.000 0.000 0.242 191 N C 0.969 176.554 175.510 0.126 0.000 1.010 191 N CA -0.266 52.869 53.050 0.143 0.000 0.939 191 N CB 1.098 39.624 38.487 0.064 0.000 1.127 191 N HN 0.540 nan 8.380 nan 0.000 0.509 192 L N 2.660 123.982 121.223 0.166 0.000 2.211 192 L HA -0.287 4.053 4.340 -0.000 0.000 0.216 192 L C 2.099 179.012 176.870 0.071 0.000 1.092 192 L CA 1.499 56.416 54.840 0.128 0.000 0.767 192 L CB -0.253 41.892 42.059 0.143 0.000 0.894 192 L HN 0.622 nan 8.230 nan 0.000 0.437 193 R N -1.337 119.195 120.500 0.052 0.000 2.193 193 R HA 0.005 4.345 4.340 -0.000 0.000 0.213 193 R C 1.835 178.143 176.300 0.013 0.000 1.055 193 R CA 1.254 57.363 56.100 0.015 0.000 0.995 193 R CB -0.279 30.019 30.300 -0.004 0.000 0.893 193 R HN 0.140 nan 8.270 nan 0.000 0.459 194 S N 0.095 115.812 115.700 0.029 0.000 2.591 194 S HA 0.112 4.582 4.470 -0.000 0.000 0.235 194 S C 0.088 174.708 174.600 0.033 0.000 1.074 194 S CA 0.015 58.230 58.200 0.026 0.000 0.925 194 S CB 0.010 63.227 63.200 0.027 0.000 0.818 194 S HN 0.524 nan 8.310 nan 0.000 0.535 195 N N 1.683 120.411 118.700 0.047 0.000 2.455 195 N HA 0.288 5.028 4.740 -0.000 0.000 0.278 195 N C -1.244 174.291 175.510 0.043 0.000 1.291 195 N CA -0.713 52.362 53.050 0.042 0.000 0.780 195 N CB 0.698 39.212 38.487 0.044 0.000 1.520 195 N HN 0.154 nan 8.380 nan 0.000 0.486 196 N N -1.917 116.798 118.700 0.025 0.000 2.200 196 N HA 0.165 4.905 4.740 -0.000 0.000 0.224 196 N C -1.078 174.414 175.510 -0.029 0.000 1.179 196 N CA -0.286 52.773 53.050 0.014 0.000 0.877 196 N CB 0.058 38.551 38.487 0.011 0.000 1.072 196 N HN 0.670 nan 8.380 nan 0.000 0.519 197 S N -1.799 113.871 115.700 -0.049 0.000 2.587 197 S HA 0.827 5.297 4.470 -0.000 0.000 0.269 197 S C -1.742 172.773 174.600 -0.141 0.000 1.154 197 S CA -0.676 57.421 58.200 -0.171 0.000 0.824 197 S CB 1.246 64.315 63.200 -0.217 0.000 1.118 197 S HN 0.489 nan 8.310 nan 0.000 0.462 198 A N 0.819 123.490 122.820 -0.248 0.000 2.422 198 A HA 0.846 5.166 4.320 -0.000 0.000 0.302 198 A C -0.626 176.877 177.584 -0.134 0.000 1.041 198 A CA -0.709 51.247 52.037 -0.136 0.000 0.708 198 A CB 1.739 20.671 19.000 -0.114 0.000 1.257 198 A HN 0.899 nan 8.150 nan 0.000 0.414 199 T N 2.382 116.926 114.554 -0.016 0.000 2.841 199 T HA 0.627 4.977 4.350 -0.000 0.000 0.285 199 T C -0.953 173.731 174.700 -0.027 0.000 0.991 199 T CA -0.131 62.003 62.100 0.057 0.000 0.966 199 T CB 0.680 69.647 68.868 0.165 0.000 0.962 199 T HN 0.442 nan 8.240 nan 0.000 0.438 200 L N 3.606 124.785 121.223 -0.073 0.000 2.410 200 L HA 0.646 4.986 4.340 -0.000 0.000 0.270 200 L C -0.939 175.807 176.870 -0.208 0.000 0.983 200 L CA -0.580 54.166 54.840 -0.155 0.000 0.822 200 L CB 1.821 43.754 42.059 -0.210 0.000 1.285 200 L HN 0.573 nan 8.230 nan 0.000 0.409 201 I N 3.868 124.283 120.570 -0.259 0.000 2.362 201 I HA 0.541 4.711 4.170 -0.000 0.000 0.289 201 I C -0.412 175.456 176.117 -0.415 0.000 0.994 201 I CA -0.637 60.431 61.300 -0.387 0.000 1.158 201 I CB 1.821 39.483 38.000 -0.564 0.000 1.315 201 I HN 0.320 nan 8.210 nan 0.000 0.451 202 V N 5.470 125.113 119.914 -0.452 0.000 2.680 202 V HA 0.787 4.907 4.120 -0.000 0.000 0.309 202 V C -2.695 173.246 176.094 -0.255 0.000 1.052 202 V CA -2.061 59.977 62.300 -0.438 0.000 0.908 202 V CB 1.598 32.829 31.823 -0.986 0.000 1.001 202 V HN 0.460 nan 8.190 nan 0.000 0.431 203 P HA 0.295 nan 4.420 nan 0.000 0.284 203 P C -1.366 176.080 177.300 0.245 0.000 1.292 203 P CA -0.603 62.520 63.100 0.038 0.000 0.800 203 P CB 0.850 32.623 31.700 0.121 0.000 1.188 204 Y N 0.398 120.696 120.300 -0.002 0.000 2.402 204 Y HA 0.341 4.891 4.550 -0.000 0.000 0.333 204 Y C -0.724 175.212 175.900 0.061 0.000 1.076 204 Y CA 0.285 58.409 58.100 0.040 0.000 1.299 204 Y CB 0.275 38.658 38.460 -0.130 0.000 1.197 204 Y HN -0.009 nan 8.280 nan 0.000 0.517 205 V N 7.364 127.001 119.914 -0.462 0.000 2.531 205 V HA 0.470 4.590 4.120 -0.000 0.000 0.301 205 V C -0.718 174.958 176.094 -0.697 0.000 1.034 205 V CA -0.731 61.308 62.300 -0.436 0.000 0.865 205 V CB 1.473 33.073 31.823 -0.372 0.000 0.995 205 V HN 0.894 nan 8.190 nan 0.000 0.424 206 N N 2.443 120.885 118.700 -0.430 0.000 3.322 206 N HA 0.437 5.177 4.740 -0.000 0.000 0.233 206 N C 0.093 175.552 175.510 -0.084 0.000 1.399 206 N CA 0.101 52.979 53.050 -0.287 0.000 0.894 206 N CB 1.946 40.224 38.487 -0.349 0.000 1.440 206 N HN 0.549 nan 8.380 nan 0.000 0.503 207 A N -0.158 122.644 122.820 -0.029 0.000 2.251 207 A HA 0.361 4.681 4.320 -0.000 0.000 0.209 207 A C 0.229 177.834 177.584 0.035 0.000 1.187 207 A CA 0.878 52.914 52.037 -0.002 0.000 0.823 207 A CB -0.447 18.547 19.000 -0.010 0.000 0.846 207 A HN 0.629 nan 8.150 nan 0.000 0.486 208 V N -4.847 115.111 119.914 0.074 0.000 2.876 208 V HA 0.492 4.612 4.120 -0.000 0.000 0.312 208 V C -2.147 174.042 176.094 0.159 0.000 1.085 208 V CA -1.775 60.580 62.300 0.093 0.000 0.945 208 V CB 1.734 33.607 31.823 0.084 0.000 1.017 208 V HN 0.034 nan 8.190 nan 0.000 0.428 209 P HA -0.032 nan 4.420 nan 0.000 0.218 209 P C 0.287 177.542 177.300 -0.074 0.000 1.149 209 P CA 1.386 64.517 63.100 0.053 0.000 0.817 209 P CB 0.298 32.000 31.700 0.004 0.000 0.785 210 M N -2.113 117.462 119.600 -0.041 0.000 2.622 210 M HA 0.429 4.909 4.480 -0.000 0.000 0.276 210 M C -1.194 175.091 176.300 -0.026 0.000 1.265 210 M CA -0.651 54.565 55.300 -0.141 0.000 0.850 210 M CB 2.806 35.291 32.600 -0.192 0.000 1.720 210 M HN -0.295 nan 8.290 nan 0.000 0.465 211 D N -0.333 120.035 120.400 -0.052 0.000 2.665 211 D HA 0.288 4.928 4.640 -0.000 0.000 0.287 211 D C -1.524 174.691 176.300 -0.142 0.000 1.266 211 D CA -0.184 53.792 54.000 -0.040 0.000 0.830 211 D CB 2.327 43.225 40.800 0.162 0.000 1.356 211 D HN 0.478 nan 8.370 nan 0.000 0.437 212 S N 0.665 116.292 115.700 -0.121 0.000 2.481 212 S HA 0.185 4.655 4.470 -0.000 0.000 0.276 212 S C 1.428 176.070 174.600 0.069 0.000 1.247 212 S CA -0.226 57.929 58.200 -0.075 0.000 1.053 212 S CB 0.138 63.389 63.200 0.085 0.000 0.925 212 S HN 0.380 nan 8.310 nan 0.000 0.491 213 M N 4.481 124.107 119.600 0.044 0.000 2.558 213 M HA 0.019 4.499 4.480 -0.000 0.000 0.255 213 M C 1.439 177.789 176.300 0.084 0.000 1.113 213 M CA 0.455 55.797 55.300 0.070 0.000 1.097 213 M CB -0.062 32.562 32.600 0.039 0.000 1.426 213 M HN 0.559 nan 8.290 nan 0.000 0.488 214 V N 1.079 121.048 119.914 0.091 0.000 2.535 214 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 214 V C 2.250 178.529 176.094 0.308 0.000 1.045 214 V CA 1.471 63.867 62.300 0.159 0.000 1.058 214 V CB -0.386 31.530 31.823 0.155 0.000 0.689 214 V HN 0.515 nan 8.190 nan 0.000 0.461 215 R N -0.836 119.843 120.500 0.299 0.000 2.365 215 R HA 0.164 4.504 4.340 -0.000 0.000 0.223 215 R C 0.404 176.925 176.300 0.368 0.000 0.899 215 R CA -0.034 56.287 56.100 0.368 0.000 1.059 215 R CB 0.094 30.559 30.300 0.275 0.000 1.086 215 R HN 0.472 nan 8.270 nan 0.000 0.522 216 H N 1.217 120.395 119.070 0.181 0.000 2.727 216 H HA 0.399 4.955 4.556 -0.000 0.000 0.330 216 H C -1.298 174.083 175.328 0.090 0.000 0.986 216 H CA -1.548 54.566 56.048 0.109 0.000 1.251 216 H CB 1.002 30.804 29.762 0.067 0.000 1.493 216 H HN -0.072 nan 8.280 nan 0.000 0.515 217 N N 4.392 123.186 118.700 0.157 0.000 2.426 217 N HA 0.099 4.839 4.740 -0.000 0.000 0.257 217 N C 0.665 176.048 175.510 -0.213 0.000 1.002 217 N CA -0.277 52.753 53.050 -0.034 0.000 0.942 217 N CB 0.977 39.428 38.487 -0.060 0.000 1.112 217 N HN 0.681 nan 8.380 nan 0.000 0.499 218 N N 1.088 119.606 118.700 -0.302 0.000 2.173 218 N HA -0.058 4.682 4.740 -0.000 0.000 0.184 218 N C -0.084 175.194 175.510 -0.387 0.000 1.025 218 N CA 1.045 53.820 53.050 -0.459 0.000 0.852 218 N CB 0.226 38.462 38.487 -0.418 0.000 0.998 218 N HN 0.485 nan 8.380 nan 0.000 0.427 219 W N 0.560 121.791 121.300 -0.115 0.000 2.706 219 W HA 0.457 5.117 4.660 -0.000 0.000 0.346 219 W C -0.452 175.999 176.519 -0.113 0.000 1.071 219 W CA -0.503 56.773 57.345 -0.115 0.000 1.206 219 W CB 1.600 31.004 29.460 -0.092 0.000 1.413 219 W HN -0.353 nan 8.180 nan 0.000 0.542 220 S N 2.183 117.996 115.700 0.188 0.000 2.561 220 S HA 0.473 4.943 4.470 -0.000 0.000 0.303 220 S C -1.559 173.106 174.600 0.107 0.000 1.110 220 S CA -0.654 57.608 58.200 0.103 0.000 1.034 220 S CB 1.046 64.269 63.200 0.038 0.000 1.010 220 S HN 0.362 nan 8.310 nan 0.000 0.482 221 L N 5.389 126.720 121.223 0.179 0.000 2.265 221 L HA 0.691 5.030 4.340 -0.000 0.000 0.289 221 L C -1.148 175.919 176.870 0.328 0.000 1.033 221 L CA -0.172 54.773 54.840 0.175 0.000 0.814 221 L CB 0.768 42.902 42.059 0.126 0.000 1.203 221 L HN 0.414 nan 8.230 nan 0.000 0.423 222 V N 6.853 126.902 119.914 0.227 0.000 2.495 222 V HA 0.522 4.642 4.120 -0.000 0.000 0.298 222 V C -0.042 176.214 176.094 0.271 0.000 1.031 222 V CA -0.437 62.047 62.300 0.307 0.000 0.871 222 V CB 1.766 33.720 31.823 0.219 0.000 0.988 222 V HN 0.624 nan 8.190 nan 0.000 0.432 223 I N 5.803 126.595 120.570 0.370 0.000 2.439 223 I HA 0.474 4.644 4.170 -0.000 0.000 0.285 223 I C -1.125 175.185 176.117 0.323 0.000 1.021 223 I CA -0.380 61.107 61.300 0.312 0.000 1.091 223 I CB 1.739 39.964 38.000 0.374 0.000 1.242 223 I HN 0.323 nan 8.210 nan 0.000 0.439 224 I N 8.215 128.894 120.570 0.181 0.000 2.418 224 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 224 I C -2.427 173.739 176.117 0.081 0.000 1.008 224 I CA -2.602 58.773 61.300 0.125 0.000 1.104 224 I CB 1.828 39.895 38.000 0.111 0.000 1.264 224 I HN 0.228 nan 8.210 nan 0.000 0.438 225 P HA 0.112 nan 4.420 nan 0.000 0.279 225 P C 0.893 178.292 177.300 0.166 0.000 1.318 225 P CA -0.106 63.038 63.100 0.072 0.000 0.819 225 P CB 0.937 32.693 31.700 0.093 0.000 0.927 226 V N 0.819 120.850 119.914 0.195 0.000 3.235 226 V HA 0.132 4.252 4.120 -0.000 0.000 0.259 226 V C 0.577 176.780 176.094 0.181 0.000 1.133 226 V CA 0.629 63.039 62.300 0.184 0.000 1.128 226 V CB -0.677 31.277 31.823 0.218 0.000 0.757 226 V HN 0.357 nan 8.190 nan 0.000 0.469 227 C N 1.751 121.193 119.300 0.237 0.000 2.344 227 C HA 0.440 4.900 4.460 -0.000 0.000 0.326 227 C C 0.195 175.369 174.990 0.306 0.000 1.201 227 C CA -0.903 58.243 59.018 0.214 0.000 1.410 227 C CB 0.417 28.263 27.740 0.176 0.000 2.070 227 C HN 0.668 nan 8.230 nan 0.000 0.445 228 Q N 1.820 121.759 119.800 0.232 0.000 2.326 228 Q HA 0.043 4.383 4.340 -0.000 0.000 0.314 228 Q C -0.262 175.820 176.000 0.136 0.000 1.091 228 Q CA 0.135 56.076 55.803 0.230 0.000 0.974 228 Q CB 0.494 29.307 28.738 0.124 0.000 1.220 228 Q HN 0.738 nan 8.270 nan 0.000 0.398 229 L N 4.357 125.571 121.223 -0.015 0.000 2.361 229 L HA 0.147 4.487 4.340 -0.000 0.000 0.278 229 L C -0.980 175.762 176.870 -0.213 0.000 1.113 229 L CA 0.868 55.463 54.840 -0.409 0.000 0.849 229 L CB 0.773 42.117 42.059 -1.191 0.000 1.155 229 L HN 0.652 nan 8.230 nan 0.000 0.452 230 Q N 3.785 123.493 119.800 -0.154 0.000 2.389 230 Q HA 0.799 5.139 4.340 -0.000 0.000 0.277 230 Q C -1.158 174.738 176.000 -0.174 0.000 1.082 230 Q CA -0.739 54.992 55.803 -0.121 0.000 0.810 230 Q CB 2.361 31.060 28.738 -0.066 0.000 1.374 230 Q HN 0.851 nan 8.270 nan 0.000 0.422 231 S N 0.083 115.656 115.700 -0.212 0.000 2.656 231 S HA 0.293 4.763 4.470 -0.000 0.000 0.265 231 S C -1.306 173.168 174.600 -0.210 0.000 1.132 231 S CA -0.906 57.093 58.200 -0.334 0.000 0.819 231 S CB 0.685 63.353 63.200 -0.886 0.000 1.119 231 S HN 0.710 nan 8.310 nan 0.000 0.476 232 N N 0.779 119.365 118.700 -0.189 0.000 2.389 232 N HA 0.266 5.006 4.740 -0.000 0.000 0.260 232 N C -0.587 174.858 175.510 -0.108 0.000 1.191 232 N CA -0.021 52.961 53.050 -0.112 0.000 0.885 232 N CB 0.072 38.514 38.487 -0.075 0.000 1.162 232 N HN 0.534 nan 8.380 nan 0.000 0.512 233 N N 1.275 119.897 118.700 -0.130 0.000 2.620 233 N HA 0.068 4.808 4.740 -0.000 0.000 0.277 233 N C 0.814 176.305 175.510 -0.030 0.000 1.726 233 N CA -0.243 52.768 53.050 -0.065 0.000 0.840 233 N CB -0.035 38.431 38.487 -0.035 0.000 1.379 233 N HN 0.180 nan 8.380 nan 0.000 0.506 234 I N -1.962 118.582 120.570 -0.043 0.000 2.530 234 I HA -0.139 4.031 4.170 -0.000 0.000 0.257 234 I C 1.603 177.727 176.117 0.011 0.000 1.179 234 I CA 1.397 62.686 61.300 -0.018 0.000 1.440 234 I CB -0.400 37.583 38.000 -0.029 0.000 1.087 234 I HN 0.215 nan 8.210 nan 0.000 0.440 235 S N 0.602 116.308 115.700 0.011 0.000 2.447 235 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 235 S C 0.945 175.563 174.600 0.030 0.000 1.006 235 S CA 0.521 58.731 58.200 0.017 0.000 0.957 235 S CB -1.118 62.088 63.200 0.010 0.000 0.773 235 S HN 0.689 nan 8.310 nan 0.000 0.507 236 N N 1.100 119.827 118.700 0.046 0.000 2.405 236 N HA 0.268 5.008 4.740 -0.000 0.000 0.260 236 N C -0.745 174.797 175.510 0.053 0.000 1.152 236 N CA -0.358 52.724 53.050 0.053 0.000 0.948 236 N CB 0.198 38.733 38.487 0.079 0.000 1.111 236 N HN 0.311 nan 8.380 nan 0.000 0.485 237 I N 3.278 123.871 120.570 0.039 0.000 2.618 237 I HA -0.016 4.154 4.170 -0.000 0.000 0.284 237 I C -0.097 176.041 176.117 0.034 0.000 1.146 237 I CA -0.241 61.085 61.300 0.044 0.000 1.425 237 I CB 0.860 38.888 38.000 0.046 0.000 1.383 237 I HN 0.232 nan 8.210 nan 0.000 0.562 238 V N 8.822 128.764 119.914 0.046 0.000 2.275 238 V HA 0.275 4.395 4.120 -0.000 0.000 0.272 238 V C -2.051 174.119 176.094 0.126 0.000 1.028 238 V CA -1.468 60.859 62.300 0.045 0.000 0.810 238 V CB 0.825 32.642 31.823 -0.010 0.000 1.043 238 V HN 0.601 nan 8.190 nan 0.000 0.453 239 P HA 0.538 nan 4.420 nan 0.000 0.278 239 P C -0.677 176.638 177.300 0.025 0.000 1.266 239 P CA -0.556 62.579 63.100 0.059 0.000 0.807 239 P CB 1.481 33.193 31.700 0.020 0.000 1.094 240 I N -0.031 120.492 120.570 -0.079 0.000 2.466 240 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 240 I C -0.326 175.687 176.117 -0.174 0.000 1.026 240 I CA -0.235 60.964 61.300 -0.169 0.000 1.078 240 I CB 2.111 39.877 38.000 -0.390 0.000 1.249 240 I HN 0.140 nan 8.210 nan 0.000 0.429 241 T N 5.224 119.680 114.554 -0.164 0.000 2.841 241 T HA 0.563 4.913 4.350 -0.000 0.000 0.283 241 T C -0.555 174.009 174.700 -0.227 0.000 1.000 241 T CA -0.518 61.484 62.100 -0.162 0.000 0.977 241 T CB 2.246 71.050 68.868 -0.106 0.000 0.979 241 T HN 0.145 nan 8.240 nan 0.000 0.446 242 V N 2.586 122.330 119.914 -0.283 0.000 2.495 242 V HA 0.626 4.746 4.120 -0.000 0.000 0.298 242 V C -0.242 175.715 176.094 -0.228 0.000 1.031 242 V CA -0.672 61.417 62.300 -0.352 0.000 0.871 242 V CB 1.955 33.372 31.823 -0.676 0.000 0.988 242 V HN 0.963 nan 8.190 nan 0.000 0.432 243 S N 5.494 121.116 115.700 -0.130 0.000 2.519 243 S HA 0.740 5.210 4.470 -0.000 0.000 0.309 243 S C -0.628 174.064 174.600 0.154 0.000 1.100 243 S CA -0.394 57.810 58.200 0.007 0.000 1.059 243 S CB 1.213 64.365 63.200 -0.080 0.000 1.008 243 S HN 0.540 nan 8.310 nan 0.000 0.478 244 I N 2.188 122.857 120.570 0.166 0.000 2.498 244 I HA 0.473 4.643 4.170 -0.000 0.000 0.290 244 I C -0.268 175.853 176.117 0.007 0.000 1.032 244 I CA -0.467 60.879 61.300 0.076 0.000 1.073 244 I CB 2.151 40.084 38.000 -0.112 0.000 1.251 244 I HN 0.531 nan 8.210 nan 0.000 0.426 245 S N 7.449 122.991 115.700 -0.262 0.000 2.552 245 S HA 0.607 5.077 4.470 -0.000 0.000 0.314 245 S C -2.649 171.763 174.600 -0.313 0.000 1.099 245 S CA -1.576 56.308 58.200 -0.527 0.000 1.070 245 S CB 1.403 63.823 63.200 -1.300 0.000 0.998 245 S HN 0.186 nan 8.310 nan 0.000 0.474 246 P HA 0.341 nan 4.420 nan 0.000 0.272 246 P C -0.870 176.239 177.300 -0.317 0.000 1.240 246 P CA -0.195 62.727 63.100 -0.297 0.000 0.791 246 P CB 0.395 31.893 31.700 -0.336 0.000 0.978 247 M N 0.417 119.788 119.600 -0.383 0.000 2.271 247 M HA 0.244 4.724 4.480 -0.000 0.000 0.285 247 M C -0.590 175.481 176.300 -0.382 0.000 1.059 247 M CA -0.463 54.633 55.300 -0.339 0.000 0.940 247 M CB 1.670 34.041 32.600 -0.383 0.000 1.636 247 M HN 0.367 nan 8.290 nan 0.000 0.460 248 C N 2.019 121.089 119.300 -0.384 0.000 4.350 248 C HA -0.124 4.336 4.460 -0.000 0.000 0.302 248 C C 0.970 175.705 174.990 -0.426 0.000 1.390 248 C CA 0.359 58.941 59.018 -0.727 0.000 2.016 248 C CB -3.058 24.062 27.740 -1.033 0.000 1.271 248 C HN 0.947 nan 8.230 nan 0.000 0.760 249 A N 1.074 123.795 122.820 -0.164 0.000 2.450 249 A HA 0.529 4.849 4.320 -0.000 0.000 0.255 249 A C 0.379 177.828 177.584 -0.225 0.000 1.096 249 A CA 0.509 52.438 52.037 -0.180 0.000 0.778 249 A CB 0.357 19.448 19.000 0.152 0.000 1.031 249 A HN 0.852 nan 8.150 nan 0.000 0.494 250 E N 1.516 121.349 120.200 -0.613 0.000 2.356 250 E HA 0.728 5.078 4.350 -0.000 0.000 0.275 250 E C -1.721 174.309 176.600 -0.950 0.000 0.904 250 E CA -0.643 55.463 56.400 -0.491 0.000 0.757 250 E CB 1.467 31.083 29.700 -0.140 0.000 1.232 250 E HN 0.378 nan 8.360 nan 0.000 0.442 251 F N 0.613 120.404 119.950 -0.266 0.000 2.603 251 F HA 0.707 5.234 4.527 -0.000 0.000 0.317 251 F C 0.092 175.661 175.800 -0.385 0.000 1.066 251 F CA -0.844 56.908 58.000 -0.414 0.000 0.941 251 F CB 2.507 41.053 39.000 -0.756 0.000 1.291 251 F HN 0.569 nan 8.300 nan 0.000 0.472 252 S N 0.015 115.690 115.700 -0.043 0.000 2.570 252 S HA 0.638 5.107 4.470 -0.000 0.000 0.270 252 S C -0.365 174.387 174.600 0.253 0.000 1.149 252 S CA -0.052 58.193 58.200 0.075 0.000 0.837 252 S CB 1.614 64.826 63.200 0.019 0.000 1.124 252 S HN 1.893 nan 8.310 nan 0.000 0.465 253 G N 1.053 110.022 108.800 0.282 0.000 2.452 253 G HA2 0.235 4.195 3.960 -0.000 0.000 0.275 253 G HA3 0.235 4.195 3.960 -0.000 0.000 0.275 253 G C 0.257 175.345 174.900 0.314 0.000 1.131 253 G CA 0.007 45.288 45.100 0.301 0.000 1.031 253 G HN 1.497 nan 8.290 nan 0.000 0.511 254 A N 0.350 123.337 122.820 0.278 0.000 2.425 254 A HA 0.916 5.236 4.320 -0.000 0.000 0.249 254 A C 0.901 178.505 177.584 0.032 0.000 1.084 254 A CA 1.094 53.159 52.037 0.047 0.000 0.781 254 A CB 0.452 19.465 19.000 0.022 0.000 1.019 254 A HN 1.736 nan 8.150 nan 0.000 0.490 255 R N 0.411 120.912 120.500 0.002 0.000 3.519 255 R HA 0.703 5.043 4.340 -0.000 0.000 0.259 255 R C -0.137 176.209 176.300 0.077 0.000 0.988 255 R CA -0.402 55.720 56.100 0.037 0.000 0.836 255 R CB 0.260 30.579 30.300 0.033 0.000 1.632 255 R HN 1.026 nan 8.270 nan 0.000 0.406 256 A N 1.074 123.918 122.820 0.041 0.000 2.346 256 A HA 0.311 4.631 4.320 -0.000 0.000 0.252 256 A C -0.380 177.124 177.584 -0.132 0.000 1.089 256 A CA -0.228 51.817 52.037 0.014 0.000 0.797 256 A CB 0.220 19.208 19.000 -0.020 0.000 1.047 256 A HN 0.553 nan 8.150 nan 0.000 0.494 257 K N 0.707 120.863 120.400 -0.406 0.000 2.379 257 K HA 0.211 4.531 4.320 -0.000 0.000 0.284 257 K C -0.434 175.995 176.600 -0.285 0.000 1.044 257 K CA 0.040 55.926 56.287 -0.669 0.000 0.974 257 K CB 0.176 32.029 32.500 -1.077 0.000 0.962 257 K HN 0.658 nan 8.250 nan 0.000 0.474 258 T N 3.138 117.623 114.554 -0.116 0.000 2.870 258 T HA 0.133 4.483 4.350 -0.000 0.000 0.300 258 T C -0.518 174.115 174.700 -0.111 0.000 0.989 258 T CA -0.410 61.684 62.100 -0.009 0.000 1.139 258 T CB 0.753 69.727 68.868 0.176 0.000 0.920 258 T HN 0.280 nan 8.240 nan 0.000 0.537 259 V N 4.965 124.801 119.914 -0.131 0.000 2.409 259 V HA 0.350 4.470 4.120 -0.000 0.000 0.291 259 V C 0.133 176.147 176.094 -0.133 0.000 1.020 259 V CA -0.775 61.406 62.300 -0.199 0.000 0.848 259 V CB 1.676 33.397 31.823 -0.169 0.000 0.990 259 V HN 0.665 nan 8.190 nan 0.000 0.430 260 V N 5.167 124.997 119.914 -0.140 0.000 2.539 260 V HA 0.636 4.756 4.120 -0.000 0.000 0.292 260 V C 0.063 176.105 176.094 -0.088 0.000 1.045 260 V CA 0.059 62.312 62.300 -0.079 0.000 0.945 260 V CB 1.086 32.925 31.823 0.026 0.000 0.993 260 V HN 1.089 nan 8.190 nan 0.000 0.464 261 Q N 0.000 119.736 119.800 -0.107 0.000 2.315 261 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 261 Q CA 0.000 55.749 55.803 -0.090 0.000 1.022 261 Q CB 0.000 28.704 28.738 -0.057 0.000 1.108 261 Q HN 0.000 nan 8.270 nan 0.000 0.481