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 1nd3_1_B 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 0.000 174.605 174.600 0.008 0.000 1.055 10 S CA 0.000 58.203 58.200 0.006 0.000 1.107 10 S CB 0.000 63.203 63.200 0.006 0.000 0.593 11 D N 3.767 124.173 120.400 0.009 0.000 2.363 11 D HA -0.051 4.589 4.640 -0.000 0.000 0.226 11 D C 1.047 177.356 176.300 0.016 0.000 1.020 11 D CA -0.051 53.957 54.000 0.012 0.000 0.892 11 D CB -0.010 40.797 40.800 0.012 0.000 0.900 11 D HN 0.675 nan 8.370 nan 0.000 0.531 12 R N 0.479 120.988 120.500 0.015 0.000 2.507 12 R HA 0.395 4.735 4.340 -0.000 0.000 0.298 12 R C 0.289 176.601 176.300 0.019 0.000 0.999 12 R CA -0.323 55.788 56.100 0.019 0.000 1.082 12 R CB 0.132 30.442 30.300 0.017 0.000 1.246 12 R HN 0.112 nan 8.270 nan 0.000 0.553 13 I N 1.185 121.765 120.570 0.016 0.000 2.740 13 I HA 0.527 4.697 4.170 -0.000 0.000 0.303 13 I C -0.591 175.534 176.117 0.013 0.000 1.044 13 I CA -1.357 59.950 61.300 0.013 0.000 1.064 13 I CB 2.425 40.428 38.000 0.006 0.000 1.249 13 I HN 0.038 nan 8.210 nan 0.000 0.433 14 I N 3.697 124.272 120.570 0.007 0.000 2.775 14 I HA 0.278 4.448 4.170 -0.000 0.000 0.295 14 I C -1.671 174.430 176.117 -0.027 0.000 1.287 14 I CA -0.276 61.025 61.300 0.002 0.000 1.029 14 I CB 2.390 40.403 38.000 0.020 0.000 1.282 14 I HN 0.600 nan 8.210 nan 0.000 0.426 15 Q N 7.321 127.107 119.800 -0.023 0.000 2.304 15 Q HA 0.603 4.943 4.340 -0.000 0.000 0.270 15 Q C -2.002 173.989 176.000 -0.015 0.000 1.035 15 Q CA -0.677 55.103 55.803 -0.039 0.000 0.781 15 Q CB 2.174 30.899 28.738 -0.023 0.000 1.261 15 Q HN 0.608 nan 8.270 nan 0.000 0.444 16 I N 2.833 123.386 120.570 -0.027 0.000 2.418 16 I HA 0.355 4.525 4.170 -0.000 0.000 0.287 16 I C -0.572 175.622 176.117 0.130 0.000 1.008 16 I CA -0.619 60.724 61.300 0.071 0.000 1.104 16 I CB 2.220 40.295 38.000 0.126 0.000 1.264 16 I HN 0.457 nan 8.210 nan 0.000 0.438 17 T N 6.220 120.839 114.554 0.108 0.000 2.779 17 T HA 0.535 4.885 4.350 -0.000 0.000 0.280 17 T C -0.303 174.432 174.700 0.059 0.000 0.987 17 T CA -0.765 61.389 62.100 0.090 0.000 0.966 17 T CB 0.941 69.834 68.868 0.042 0.000 0.933 17 T HN 0.353 nan 8.240 nan 0.000 0.442 18 R N 2.391 122.913 120.500 0.036 0.000 2.502 18 R HA 0.580 4.920 4.340 -0.000 0.000 0.298 18 R C 0.833 177.090 176.300 -0.071 0.000 1.018 18 R CA -0.303 55.741 56.100 -0.095 0.000 0.899 18 R CB 1.325 31.406 30.300 -0.365 0.000 1.181 18 R HN 0.962 nan 8.270 nan 0.000 0.444 19 G N 3.407 112.176 108.800 -0.051 0.000 2.629 19 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.313 19 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.313 19 G C 0.132 175.024 174.900 -0.013 0.000 1.217 19 G CA 0.610 45.690 45.100 -0.034 0.000 0.994 19 G HN 0.623 nan 8.290 nan 0.000 0.549 20 D N 1.550 121.941 120.400 -0.015 0.000 2.342 20 D HA 0.299 4.939 4.640 -0.000 0.000 0.221 20 D C 1.081 177.385 176.300 0.006 0.000 1.101 20 D CA 1.010 55.009 54.000 -0.001 0.000 0.837 20 D CB 0.232 41.033 40.800 0.001 0.000 0.938 20 D HN 0.654 nan 8.370 nan 0.000 0.508 21 S N -0.477 115.236 115.700 0.022 0.000 2.503 21 S HA 0.660 5.129 4.470 -0.000 0.000 0.301 21 S C -0.186 174.474 174.600 0.099 0.000 1.087 21 S CA -0.506 57.732 58.200 0.064 0.000 1.042 21 S CB 2.743 66.018 63.200 0.124 0.000 1.043 21 S HN -0.168 nan 8.310 nan 0.000 0.489 22 T N 2.625 117.200 114.554 0.034 0.000 2.921 22 T HA 0.556 4.906 4.350 -0.000 0.000 0.297 22 T C -0.822 173.800 174.700 -0.129 0.000 1.013 22 T CA -0.436 61.661 62.100 -0.005 0.000 0.990 22 T CB 0.704 69.563 68.868 -0.016 0.000 1.023 22 T HN 0.672 nan 8.240 nan 0.000 0.447 23 I N 3.027 123.456 120.570 -0.235 0.000 2.569 23 I HA 0.597 4.767 4.170 -0.000 0.000 0.296 23 I C 0.337 176.272 176.117 -0.304 0.000 1.028 23 I CA -0.722 60.332 61.300 -0.410 0.000 1.082 23 I CB 2.352 39.820 38.000 -0.887 0.000 1.264 23 I HN 0.701 nan 8.210 nan 0.000 0.429 24 T N 1.088 115.503 114.554 -0.232 0.000 2.901 24 T HA 0.717 5.067 4.350 -0.000 0.000 0.293 24 T C -0.711 173.940 174.700 -0.082 0.000 1.084 24 T CA -0.859 61.158 62.100 -0.137 0.000 1.008 24 T CB 2.027 70.848 68.868 -0.078 0.000 1.170 24 T HN 0.516 nan 8.240 nan 0.000 0.509 25 S N -0.112 115.571 115.700 -0.027 0.000 2.543 25 S HA 0.331 4.801 4.470 -0.000 0.000 0.273 25 S C -0.577 174.034 174.600 0.018 0.000 1.152 25 S CA -0.620 57.597 58.200 0.028 0.000 0.910 25 S CB 1.794 65.059 63.200 0.107 0.000 1.105 25 S HN 0.786 nan 8.310 nan 0.000 0.465 26 Q N 1.789 121.599 119.800 0.016 0.000 2.198 26 Q HA 0.292 4.632 4.340 -0.000 0.000 0.209 26 Q C -0.902 175.109 176.000 0.018 0.000 0.848 26 Q CA 0.056 55.866 55.803 0.013 0.000 0.974 26 Q CB 0.468 29.210 28.738 0.008 0.000 1.115 26 Q HN 0.538 nan 8.270 nan 0.000 0.494 27 D N 1.265 121.680 120.400 0.025 0.000 2.823 27 D HA 0.117 4.757 4.640 -0.000 0.000 0.255 27 D C -0.689 175.630 176.300 0.032 0.000 1.257 27 D CA 0.066 54.081 54.000 0.026 0.000 0.803 27 D CB 1.465 42.280 40.800 0.024 0.000 1.384 27 D HN 0.013 nan 8.370 nan 0.000 0.541 28 V N -1.875 118.060 119.914 0.035 0.000 3.093 28 V HA 0.936 5.056 4.120 -0.000 0.000 0.320 28 V C 0.269 176.384 176.094 0.034 0.000 1.093 28 V CA -0.749 61.575 62.300 0.040 0.000 1.016 28 V CB 1.978 33.833 31.823 0.054 0.000 1.096 28 V HN 0.238 nan 8.190 nan 0.000 0.452 29 A N 1.846 124.686 122.820 0.033 0.000 3.201 29 A HA 0.521 4.841 4.320 -0.000 0.000 0.312 29 A C 0.321 177.920 177.584 0.026 0.000 1.011 29 A CA 0.165 52.222 52.037 0.033 0.000 0.987 29 A CB -1.436 17.591 19.000 0.045 0.000 1.060 29 A HN 1.361 nan 8.150 nan 0.000 0.505 30 N N -1.034 117.682 118.700 0.027 0.000 5.393 30 N HA -0.089 4.651 4.740 -0.000 0.000 0.330 30 N C -0.163 175.362 175.510 0.026 0.000 0.915 30 N CA 0.510 53.576 53.050 0.026 0.000 1.070 30 N CB -0.677 37.821 38.487 0.019 0.000 0.848 30 N HN 1.298 nan 8.380 nan 0.000 0.486 31 A N -0.536 122.299 122.820 0.025 0.000 2.515 31 A HA 0.717 5.037 4.320 -0.000 0.000 0.296 31 A C -1.158 176.423 177.584 -0.005 0.000 1.094 31 A CA -0.408 51.641 52.037 0.020 0.000 0.718 31 A CB 1.951 20.985 19.000 0.057 0.000 1.307 31 A HN 0.433 nan 8.150 nan 0.000 0.408 32 V N 0.855 120.743 119.914 -0.042 0.000 2.495 32 V HA 0.493 4.613 4.120 -0.000 0.000 0.298 32 V C -0.651 175.392 176.094 -0.085 0.000 1.031 32 V CA -0.506 61.750 62.300 -0.074 0.000 0.871 32 V CB 1.759 33.498 31.823 -0.141 0.000 0.988 32 V HN 0.658 nan 8.190 nan 0.000 0.432 33 V N 3.847 123.733 119.914 -0.048 0.000 2.293 33 V HA 0.447 4.567 4.120 -0.000 0.000 0.275 33 V C 1.002 177.048 176.094 -0.080 0.000 1.021 33 V CA -0.572 61.696 62.300 -0.053 0.000 0.815 33 V CB 1.190 33.072 31.823 0.099 0.000 1.025 33 V HN 1.021 nan 8.190 nan 0.000 0.448 34 G N 3.920 112.612 108.800 -0.180 0.000 2.109 34 G HA2 0.047 4.007 3.960 -0.000 0.000 0.249 34 G HA3 0.047 4.007 3.960 -0.000 0.000 0.249 34 G C 0.135 174.991 174.900 -0.072 0.000 1.126 34 G CA 0.413 45.353 45.100 -0.266 0.000 0.923 34 G HN 0.890 nan 8.290 nan 0.000 0.439 35 Y N -0.294 120.071 120.300 0.107 0.000 4.324 35 Y HA -0.284 4.266 4.550 -0.000 0.000 0.224 35 Y C 2.093 178.049 175.900 0.094 0.000 1.113 35 Y CA 1.388 59.554 58.100 0.110 0.000 1.887 35 Y CB -1.626 36.916 38.460 0.138 0.000 1.602 35 Y HN 1.838 nan 8.280 nan 0.000 0.654 36 G N -1.228 107.675 108.800 0.173 0.000 2.187 36 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.261 36 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.261 36 G C -0.135 174.873 174.900 0.179 0.000 1.000 36 G CA 0.290 45.482 45.100 0.153 0.000 0.718 36 G HN 0.707 nan 8.290 nan 0.000 0.519 37 V N 0.991 121.028 119.914 0.204 0.000 2.409 37 V HA 0.504 4.624 4.120 -0.000 0.000 0.291 37 V C 0.345 176.576 176.094 0.229 0.000 1.020 37 V CA -1.237 61.195 62.300 0.220 0.000 0.848 37 V CB 1.647 33.612 31.823 0.237 0.000 0.990 37 V HN 0.331 nan 8.190 nan 0.000 0.430 38 W N 7.696 129.042 121.300 0.077 0.000 2.261 38 W HA 0.340 5.000 4.660 0.000 0.000 0.323 38 W C -2.244 174.362 176.519 0.146 0.000 1.243 38 W CA -2.074 55.309 57.345 0.062 0.000 1.210 38 W CB 1.713 31.185 29.460 0.019 0.000 1.149 38 W HN 0.368 nan 8.180 nan 0.000 0.562 39 P HA -0.032 nan 4.420 nan 0.000 0.265 39 P C -0.744 176.636 177.300 0.133 0.000 1.193 39 P CA 1.024 64.081 63.100 -0.072 0.000 0.765 39 P CB 0.719 32.216 31.700 -0.339 0.000 0.823 40 H N 0.259 119.285 119.070 -0.073 0.000 3.016 40 H HA 0.337 4.893 4.556 0.000 0.000 0.362 40 H C -0.827 174.416 175.328 -0.142 0.000 1.233 40 H CA -0.921 55.081 56.048 -0.077 0.000 1.124 40 H CB -0.045 29.749 29.762 0.053 0.000 1.850 40 H HN 0.261 nan 8.280 nan 0.000 0.549 41 Y N 0.424 120.725 120.300 0.003 0.000 2.426 41 Y HA 0.077 4.627 4.550 -0.000 0.000 0.344 41 Y C 1.074 176.924 175.900 -0.083 0.000 1.256 41 Y CA -0.633 57.415 58.100 -0.087 0.000 1.451 41 Y CB 0.548 38.986 38.460 -0.036 0.000 1.342 41 Y HN 0.405 nan 8.280 nan 0.000 0.600 42 L N 3.085 124.346 121.223 0.062 0.000 2.455 42 L HA 0.145 4.484 4.340 -0.000 0.000 0.272 42 L C 0.390 177.296 176.870 0.060 0.000 1.174 42 L CA -0.014 54.830 54.840 0.005 0.000 0.869 42 L CB 0.031 42.050 42.059 -0.066 0.000 1.130 42 L HN 0.736 nan 8.230 nan 0.000 0.474 43 T N 3.151 117.752 114.554 0.079 0.000 2.918 43 T HA 0.463 4.813 4.350 -0.000 0.000 0.283 43 T C -1.718 173.005 174.700 0.039 0.000 1.001 43 T CA -1.403 60.739 62.100 0.071 0.000 1.041 43 T CB 1.065 69.987 68.868 0.090 0.000 1.028 43 T HN 0.621 nan 8.240 nan 0.000 0.511 44 P HA -0.126 nan 4.420 nan 0.000 0.222 44 P C 1.290 178.602 177.300 0.021 0.000 1.147 44 P CA 0.928 64.038 63.100 0.018 0.000 0.790 44 P CB 0.142 31.850 31.700 0.013 0.000 0.780 45 Q N -0.489 119.328 119.800 0.028 0.000 2.311 45 Q HA -0.055 4.285 4.340 -0.000 0.000 0.203 45 Q C 0.824 176.842 176.000 0.030 0.000 0.954 45 Q CA 1.137 56.956 55.803 0.027 0.000 0.885 45 Q CB -0.719 28.037 28.738 0.030 0.000 0.963 45 Q HN 0.241 nan 8.270 nan 0.000 0.471 46 D N 1.027 121.448 120.400 0.036 0.000 2.392 46 D HA 0.240 4.880 4.640 -0.000 0.000 0.206 46 D C 0.273 176.588 176.300 0.025 0.000 1.046 46 D CA 0.377 54.400 54.000 0.037 0.000 0.865 46 D CB 0.292 41.125 40.800 0.055 0.000 0.969 46 D HN 0.289 nan 8.370 nan 0.000 0.509 47 A N -0.047 122.783 122.820 0.016 0.000 2.425 47 A HA 0.346 4.666 4.320 -0.000 0.000 0.242 47 A C 1.310 178.899 177.584 0.008 0.000 1.077 47 A CA 0.519 52.558 52.037 0.003 0.000 0.781 47 A CB 0.722 19.720 19.000 -0.004 0.000 1.020 47 A HN 0.102 nan 8.150 nan 0.000 0.494 48 T N -0.405 114.152 114.554 0.005 0.000 3.177 48 T HA 0.398 4.748 4.350 -0.000 0.000 0.262 48 T C 0.802 175.514 174.700 0.019 0.000 0.959 48 T CA 0.858 62.967 62.100 0.015 0.000 0.996 48 T CB -0.470 68.409 68.868 0.019 0.000 1.185 48 T HN 1.340 nan 8.240 nan 0.000 0.486 49 A N 2.226 125.055 122.820 0.014 0.000 2.488 49 A HA 0.492 4.812 4.320 -0.000 0.000 0.249 49 A C 1.295 178.893 177.584 0.024 0.000 1.083 49 A CA -0.209 51.845 52.037 0.029 0.000 0.768 49 A CB -0.453 18.561 19.000 0.024 0.000 1.017 49 A HN 0.745 nan 8.150 nan 0.000 0.496 50 I N -0.042 120.547 120.570 0.032 0.000 3.578 50 I HA 0.096 4.266 4.170 -0.000 0.000 0.295 50 I C 0.001 176.133 176.117 0.025 0.000 1.280 50 I CA -0.250 61.065 61.300 0.025 0.000 1.347 50 I CB -0.310 37.705 38.000 0.025 0.000 1.051 50 I HN 0.557 nan 8.210 nan 0.000 0.460 51 D N 2.191 122.612 120.400 0.035 0.000 2.313 51 D HA 0.138 4.778 4.640 -0.000 0.000 0.247 51 D C -0.428 175.887 176.300 0.024 0.000 1.094 51 D CA -0.475 53.547 54.000 0.036 0.000 0.925 51 D CB 1.157 41.992 40.800 0.058 0.000 1.188 51 D HN 0.093 nan 8.370 nan 0.000 0.430 52 K N 1.437 121.848 120.400 0.018 0.000 2.447 52 K HA 0.159 4.479 4.320 -0.000 0.000 0.281 52 K C -2.094 174.510 176.600 0.006 0.000 1.031 52 K CA -0.984 55.304 56.287 0.002 0.000 1.019 52 K CB 0.249 32.748 32.500 -0.001 0.000 0.918 52 K HN 0.350 nan 8.250 nan 0.000 0.476 53 P HA 0.028 nan 4.420 nan 0.000 0.274 53 P C -0.698 176.588 177.300 -0.023 0.000 1.237 53 P CA -0.485 62.596 63.100 -0.032 0.000 0.793 53 P CB 0.931 32.586 31.700 -0.075 0.000 0.977 54 T N 1.126 115.676 114.554 -0.005 0.000 2.795 54 T HA 0.306 4.656 4.350 -0.000 0.000 0.282 54 T C -0.799 173.934 174.700 0.055 0.000 0.980 54 T CA -0.479 61.638 62.100 0.029 0.000 1.012 54 T CB 0.030 68.935 68.868 0.062 0.000 0.936 54 T HN 0.278 nan 8.240 nan 0.000 0.457 55 Q N 5.129 124.953 119.800 0.040 0.000 2.558 55 Q HA 0.264 4.604 4.340 -0.000 0.000 0.252 55 Q C -1.873 174.196 176.000 0.116 0.000 1.015 55 Q CA -1.836 54.013 55.803 0.077 0.000 0.720 55 Q CB 1.689 30.384 28.738 -0.072 0.000 1.215 55 Q HN 0.509 nan 8.270 nan 0.000 0.500 56 P HA -0.214 nan 4.420 nan 0.000 0.222 56 P C 0.120 177.505 177.300 0.142 0.000 1.142 56 P CA 1.129 64.325 63.100 0.159 0.000 0.788 56 P CB 0.293 32.123 31.700 0.216 0.000 0.767 57 D N -1.327 119.169 120.400 0.161 0.000 3.608 57 D HA -0.243 4.397 4.640 -0.000 0.000 0.152 57 D C 1.259 177.619 176.300 0.099 0.000 0.971 57 D CA 2.689 56.770 54.000 0.134 0.000 1.072 57 D CB -1.526 39.333 40.800 0.098 0.000 0.507 57 D HN 0.231 nan 8.370 nan 0.000 0.520 58 T N -2.300 112.294 114.554 0.067 0.000 2.977 58 T HA -0.017 4.333 4.350 -0.000 0.000 0.271 58 T C 1.824 176.551 174.700 0.044 0.000 1.105 58 T CA 2.077 64.199 62.100 0.037 0.000 1.116 58 T CB -0.326 68.557 68.868 0.025 0.000 0.878 58 T HN 0.193 nan 8.240 nan 0.000 0.509 59 S N 1.001 116.750 115.700 0.081 0.000 2.527 59 S HA 0.090 4.560 4.470 -0.000 0.000 0.222 59 S C 2.127 176.833 174.600 0.176 0.000 0.985 59 S CA 0.662 58.925 58.200 0.105 0.000 0.921 59 S CB -0.110 63.151 63.200 0.103 0.000 0.772 59 S HN 0.876 nan 8.310 nan 0.000 0.529 60 S N 0.427 116.248 115.700 0.202 0.000 2.670 60 S HA 0.196 4.666 4.470 -0.000 0.000 0.241 60 S C 0.244 174.961 174.600 0.196 0.000 1.077 60 S CA -0.465 57.946 58.200 0.353 0.000 0.899 60 S CB -0.134 63.366 63.200 0.499 0.000 0.835 60 S HN 0.230 nan 8.310 nan 0.000 0.481 61 N N 3.884 122.622 118.700 0.064 0.000 3.124 61 N HA 0.290 5.030 4.740 -0.000 0.000 0.284 61 N C -0.280 175.106 175.510 -0.207 0.000 1.209 61 N CA -0.025 52.975 53.050 -0.084 0.000 1.149 61 N CB 0.056 38.507 38.487 -0.060 0.000 1.434 61 N HN 0.693 nan 8.380 nan 0.000 0.529 62 R N -1.110 119.180 120.500 -0.350 0.000 2.799 62 R HA 0.446 4.786 4.340 -0.000 0.000 0.270 62 R C -1.055 174.849 176.300 -0.661 0.000 1.010 62 R CA -0.757 55.074 56.100 -0.448 0.000 0.916 62 R CB 0.716 30.800 30.300 -0.359 0.000 1.228 62 R HN -0.153 nan 8.270 nan 0.000 0.469 63 F N 1.380 121.094 119.950 -0.393 0.000 2.495 63 F HA 0.243 4.770 4.527 -0.000 0.000 0.365 63 F C -0.297 175.266 175.800 -0.395 0.000 1.090 63 F CA 0.279 58.086 58.000 -0.323 0.000 1.235 63 F CB 0.587 39.475 39.000 -0.186 0.000 1.119 63 F HN 0.294 nan 8.300 nan 0.000 0.562 64 Y N 1.343 121.728 120.300 0.141 0.000 2.341 64 Y HA 0.320 4.870 4.550 -0.000 0.000 0.338 64 Y C 0.159 176.080 175.900 0.036 0.000 0.965 64 Y CA -1.036 57.103 58.100 0.064 0.000 1.108 64 Y CB 1.793 40.266 38.460 0.022 0.000 1.180 64 Y HN 0.370 nan 8.280 nan 0.000 0.458 65 T N 5.429 120.080 114.554 0.162 0.000 2.744 65 T HA 0.341 4.691 4.350 -0.000 0.000 0.291 65 T C 0.012 174.726 174.700 0.024 0.000 0.957 65 T CA -0.599 61.530 62.100 0.048 0.000 1.002 65 T CB 0.287 69.162 68.868 0.011 0.000 0.919 65 T HN 0.196 nan 8.240 nan 0.000 0.468 66 L N 2.423 123.615 121.223 -0.051 0.000 2.482 66 L HA 0.302 4.642 4.340 -0.000 0.000 0.242 66 L C 0.985 177.851 176.870 -0.008 0.000 1.210 66 L CA -0.135 54.677 54.840 -0.048 0.000 0.819 66 L CB 0.125 42.071 42.059 -0.188 0.000 1.203 66 L HN 0.543 nan 8.230 nan 0.000 0.495 67 D N -0.323 120.111 120.400 0.057 0.000 2.414 67 D HA 0.100 4.740 4.640 -0.000 0.000 0.242 67 D C -0.189 176.145 176.300 0.056 0.000 1.129 67 D CA 0.115 54.154 54.000 0.065 0.000 0.885 67 D CB 0.708 41.565 40.800 0.095 0.000 1.198 67 D HN 0.375 nan 8.370 nan 0.000 0.437 68 S N 1.635 117.347 115.700 0.021 0.000 2.603 68 S HA 0.265 4.735 4.470 -0.000 0.000 0.268 68 S C 0.398 174.998 174.600 -0.001 0.000 1.317 68 S CA -0.554 57.639 58.200 -0.010 0.000 1.012 68 S CB 1.084 64.272 63.200 -0.020 0.000 0.926 68 S HN 0.205 nan 8.310 nan 0.000 0.539 69 K N 1.331 121.685 120.400 -0.076 0.000 2.328 69 K HA 0.489 4.809 4.320 -0.000 0.000 0.246 69 K C -0.768 175.794 176.600 -0.063 0.000 0.955 69 K CA -0.477 55.742 56.287 -0.114 0.000 0.817 69 K CB 1.609 33.826 32.500 -0.473 0.000 1.208 69 K HN 0.576 nan 8.250 nan 0.000 0.432 70 M N 1.427 121.083 119.600 0.093 0.000 2.180 70 M HA 0.232 4.712 4.480 -0.000 0.000 0.350 70 M C -0.831 175.704 176.300 0.391 0.000 1.125 70 M CA -0.734 54.676 55.300 0.182 0.000 1.031 70 M CB 1.098 33.799 32.600 0.168 0.000 1.623 70 M HN 0.432 nan 8.290 nan 0.000 0.451 71 W N 6.152 127.545 121.300 0.154 0.000 2.349 71 W HA 0.421 5.081 4.660 -0.000 0.000 0.309 71 W C -1.004 175.650 176.519 0.225 0.000 1.083 71 W CA -0.926 56.600 57.345 0.302 0.000 1.224 71 W CB 0.532 30.119 29.460 0.212 0.000 1.256 71 W HN 0.737 nan 8.180 nan 0.000 0.461 72 N N 1.135 120.144 118.700 0.516 0.000 2.761 72 N HA 0.350 5.090 4.740 -0.000 0.000 0.283 72 N C 0.539 176.155 175.510 0.175 0.000 1.377 72 N CA -0.170 52.990 53.050 0.185 0.000 0.791 72 N CB 0.979 39.563 38.487 0.162 0.000 1.540 72 N HN 0.110 nan 8.380 nan 0.000 0.539 73 S N -2.134 113.605 115.700 0.066 0.000 2.493 73 S HA -0.197 4.273 4.470 -0.000 0.000 0.243 73 S C 1.161 175.830 174.600 0.116 0.000 0.991 73 S CA 1.472 59.715 58.200 0.071 0.000 0.957 73 S CB -1.279 61.936 63.200 0.025 0.000 0.756 73 S HN 0.868 nan 8.310 nan 0.000 0.521 74 T N -2.194 112.436 114.554 0.127 0.000 3.044 74 T HA 0.325 4.675 4.350 -0.000 0.000 0.260 74 T C 0.405 175.159 174.700 0.090 0.000 1.019 74 T CA -0.297 61.860 62.100 0.095 0.000 0.921 74 T CB -0.152 68.753 68.868 0.062 0.000 1.053 74 T HN 0.192 nan 8.240 nan 0.000 0.533 75 S N 2.031 117.827 115.700 0.161 0.000 2.558 75 S HA 0.165 4.635 4.470 -0.000 0.000 0.293 75 S C 0.904 175.434 174.600 -0.116 0.000 1.292 75 S CA -0.220 57.993 58.200 0.022 0.000 1.063 75 S CB 0.848 64.171 63.200 0.205 0.000 0.831 75 S HN 0.443 nan 8.310 nan 0.000 0.499 76 K N 1.188 121.414 120.400 -0.289 0.000 2.360 76 K HA 0.310 4.630 4.320 -0.000 0.000 0.196 76 K C 0.899 177.315 176.600 -0.307 0.000 1.049 76 K CA 0.244 56.411 56.287 -0.200 0.000 1.049 76 K CB 0.592 33.036 32.500 -0.093 0.000 0.881 76 K HN 0.874 nan 8.250 nan 0.000 0.542 77 G N 0.601 108.915 108.800 -0.811 0.000 2.353 77 G HA2 0.001 3.961 3.960 -0.000 0.000 0.424 77 G HA3 0.001 3.961 3.960 -0.000 0.000 0.424 77 G C -2.049 172.236 174.900 -1.025 0.000 1.320 77 G CA -1.071 43.575 45.100 -0.756 0.000 0.995 77 G HN 0.049 nan 8.290 nan 0.000 0.580 78 W N -0.335 120.938 121.300 -0.045 0.000 3.213 78 W HA 0.671 5.331 4.660 -0.000 0.000 0.318 78 W C -0.713 175.684 176.519 -0.203 0.000 1.248 78 W CA -1.183 55.969 57.345 -0.321 0.000 1.187 78 W CB 1.927 31.135 29.460 -0.419 0.000 1.403 78 W HN 1.020 nan 8.180 nan 0.000 0.556 79 W N 0.966 122.045 121.300 -0.368 0.000 3.167 79 W HA 0.684 5.344 4.660 -0.000 0.000 0.324 79 W C -1.835 174.456 176.519 -0.381 0.000 1.230 79 W CA -1.528 55.698 57.345 -0.199 0.000 1.184 79 W CB 1.312 30.686 29.460 -0.143 0.000 1.414 79 W HN 0.400 nan 8.180 nan 0.000 0.551 80 W N 1.562 123.127 121.300 0.443 0.000 3.031 80 W HA 0.467 5.127 4.660 0.000 0.000 0.337 80 W C -0.729 175.945 176.519 0.259 0.000 1.187 80 W CA -1.094 56.421 57.345 0.283 0.000 1.166 80 W CB 2.996 32.512 29.460 0.094 0.000 1.437 80 W HN 0.139 nan 8.180 nan 0.000 0.551 81 K N 1.932 122.569 120.400 0.395 0.000 2.316 81 K HA 0.683 5.003 4.320 -0.000 0.000 0.251 81 K C -0.847 175.812 176.600 0.098 0.000 0.934 81 K CA -0.867 55.523 56.287 0.172 0.000 0.802 81 K CB 2.522 35.044 32.500 0.035 0.000 1.171 81 K HN 0.255 nan 8.250 nan 0.000 0.426 82 L N 3.477 124.725 121.223 0.042 0.000 2.346 82 L HA 0.404 4.744 4.340 -0.000 0.000 0.274 82 L C -1.605 175.325 176.870 0.100 0.000 1.007 82 L CA -1.925 52.912 54.840 -0.004 0.000 0.818 82 L CB 2.125 44.011 42.059 -0.288 0.000 1.284 82 L HN 0.495 nan 8.230 nan 0.000 0.424 83 P HA -0.064 nan 4.420 nan 0.000 0.245 83 P C 0.617 178.058 177.300 0.234 0.000 1.212 83 P CA 0.406 63.682 63.100 0.293 0.000 0.774 83 P CB 0.350 32.342 31.700 0.486 0.000 0.999 84 D N 1.995 122.488 120.400 0.156 0.000 2.133 84 D HA -0.229 4.411 4.640 -0.000 0.000 0.192 84 D C 2.037 178.454 176.300 0.196 0.000 1.001 84 D CA 2.026 56.132 54.000 0.176 0.000 0.844 84 D CB -0.622 40.207 40.800 0.048 0.000 0.944 84 D HN 0.065 nan 8.370 nan 0.000 0.447 85 A N -0.395 122.524 122.820 0.165 0.000 2.076 85 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 85 A C 2.095 179.753 177.584 0.123 0.000 1.160 85 A CA 1.098 53.236 52.037 0.169 0.000 0.653 85 A CB -0.538 18.546 19.000 0.140 0.000 0.801 85 A HN 0.451 nan 8.150 nan 0.000 0.455 86 L N -0.655 120.659 121.223 0.152 0.000 2.769 86 L HA 0.059 4.399 4.340 -0.000 0.000 0.240 86 L C 1.943 178.956 176.870 0.239 0.000 1.163 86 L CA 0.412 55.337 54.840 0.142 0.000 0.962 86 L CB -0.088 42.069 42.059 0.164 0.000 1.258 86 L HN 0.513 nan 8.230 nan 0.000 0.513 87 K N -0.613 119.957 120.400 0.283 0.000 2.281 87 K HA -0.210 4.110 4.320 -0.000 0.000 0.203 87 K C 0.642 177.415 176.600 0.288 0.000 1.046 87 K CA 1.690 58.224 56.287 0.413 0.000 0.938 87 K CB -0.034 32.779 32.500 0.522 0.000 0.737 87 K HN 0.075 nan 8.250 nan 0.000 0.458 88 D N 0.190 120.673 120.400 0.138 0.000 2.623 88 D HA 0.138 4.778 4.640 -0.000 0.000 0.252 88 D C -0.710 175.589 176.300 -0.002 0.000 1.294 88 D CA -0.221 53.812 54.000 0.055 0.000 0.824 88 D CB 0.340 41.160 40.800 0.033 0.000 1.070 88 D HN 0.037 nan 8.370 nan 0.000 0.487 89 M N 0.743 120.301 119.600 -0.070 0.000 2.103 89 M HA 0.388 4.868 4.480 -0.000 0.000 0.350 89 M C 1.213 177.350 176.300 -0.270 0.000 1.100 89 M CA -0.360 54.743 55.300 -0.329 0.000 1.042 89 M CB 0.321 32.404 32.600 -0.860 0.000 1.368 89 M HN 0.161 nan 8.290 nan 0.000 0.404 90 G N 3.873 112.662 108.800 -0.018 0.000 2.602 90 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.317 90 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.317 90 G C 1.045 176.030 174.900 0.141 0.000 1.327 90 G CA -0.091 45.086 45.100 0.127 0.000 0.971 90 G HN 0.567 nan 8.290 nan 0.000 0.540 91 I N -0.194 120.498 120.570 0.204 0.000 2.335 91 I HA -0.088 4.082 4.170 -0.000 0.000 0.251 91 I C 2.538 178.750 176.117 0.158 0.000 1.129 91 I CA 2.050 63.446 61.300 0.160 0.000 1.402 91 I CB -1.198 36.900 38.000 0.163 0.000 1.069 91 I HN 0.469 nan 8.210 nan 0.000 0.424 92 F N 1.913 121.946 119.950 0.138 0.000 2.102 92 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 92 F C 2.458 178.301 175.800 0.073 0.000 1.105 92 F CA 1.831 59.921 58.000 0.151 0.000 1.239 92 F CB -0.705 38.440 39.000 0.241 0.000 0.991 92 F HN 0.067 nan 8.300 nan 0.000 0.474 93 G N -0.096 108.798 108.800 0.158 0.000 2.421 93 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 93 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 93 G C 1.552 176.565 174.900 0.187 0.000 1.171 93 G CA 0.868 46.069 45.100 0.167 0.000 0.775 93 G HN 0.326 nan 8.290 nan 0.000 0.543 94 E N 1.180 121.460 120.200 0.134 0.000 2.058 94 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 94 E C 2.407 179.117 176.600 0.183 0.000 0.997 94 E CA 0.756 57.286 56.400 0.217 0.000 0.801 94 E CB -0.481 29.316 29.700 0.162 0.000 0.746 94 E HN 0.382 nan 8.360 nan 0.000 0.450 95 N N 0.968 119.566 118.700 -0.170 0.000 2.149 95 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 95 N C 2.027 177.222 175.510 -0.525 0.000 1.019 95 N CA 1.531 54.260 53.050 -0.535 0.000 0.857 95 N CB -0.231 37.359 38.487 -1.494 0.000 0.997 95 N HN 0.366 nan 8.380 nan 0.000 0.426 96 M N -2.230 117.096 119.600 -0.457 0.000 2.476 96 M HA 0.055 4.535 4.480 -0.000 0.000 0.262 96 M C 0.817 176.928 176.300 -0.315 0.000 1.079 96 M CA 1.328 56.463 55.300 -0.275 0.000 1.104 96 M CB -0.344 32.059 32.600 -0.328 0.000 1.409 96 M HN -0.112 nan 8.290 nan 0.000 0.467 97 F N -1.231 118.718 119.950 -0.002 0.000 2.717 97 F HA 0.201 4.728 4.527 -0.000 0.000 0.295 97 F C 1.339 177.072 175.800 -0.111 0.000 1.117 97 F CA 0.262 58.236 58.000 -0.045 0.000 1.361 97 F CB 0.006 38.934 39.000 -0.119 0.000 1.112 97 F HN -0.031 nan 8.300 nan 0.000 0.594 98 Y N -1.324 119.008 120.300 0.054 0.000 2.523 98 Y HA 0.068 4.618 4.550 -0.000 0.000 0.279 98 Y C 0.262 176.003 175.900 -0.266 0.000 1.139 98 Y CA 0.347 58.375 58.100 -0.120 0.000 1.296 98 Y CB -0.227 38.089 38.460 -0.240 0.000 1.045 98 Y HN -0.046 nan 8.280 nan 0.000 0.538 99 H N -2.287 116.875 119.070 0.153 0.000 2.621 99 H HA 0.156 4.712 4.556 -0.000 0.000 0.360 99 H C 0.420 175.873 175.328 0.207 0.000 1.163 99 H CA -0.832 55.319 56.048 0.171 0.000 1.194 99 H CB 1.152 31.022 29.762 0.180 0.000 1.649 99 H HN 0.039 nan 8.280 nan 0.000 0.532 100 F N 1.099 121.159 119.950 0.184 0.000 2.128 100 F HA 0.141 4.668 4.527 -0.000 0.000 0.295 100 F C -0.333 175.538 175.800 0.119 0.000 1.100 100 F CA 0.596 58.663 58.000 0.112 0.000 1.260 100 F CB 0.376 39.427 39.000 0.085 0.000 1.009 100 F HN 0.200 nan 8.300 nan 0.000 0.476 101 L N 0.589 121.745 121.223 -0.112 0.000 2.331 101 L HA 0.672 5.012 4.340 -0.000 0.000 0.275 101 L C 0.052 176.874 176.870 -0.081 0.000 1.022 101 L CA -0.635 54.037 54.840 -0.279 0.000 0.812 101 L CB 1.601 43.453 42.059 -0.345 0.000 1.257 101 L HN 0.094 nan 8.230 nan 0.000 0.435 102 G N 1.147 109.845 108.800 -0.170 0.000 2.690 102 G HA2 0.740 4.700 3.960 -0.000 0.000 0.291 102 G HA3 0.740 4.700 3.960 -0.000 0.000 0.291 102 G C -1.966 172.687 174.900 -0.412 0.000 1.403 102 G CA -0.580 44.323 45.100 -0.328 0.000 0.864 102 G HN 0.535 nan 8.290 nan 0.000 0.480 103 R N -0.487 119.647 120.500 -0.610 0.000 2.561 103 R HA 0.658 4.998 4.340 -0.000 0.000 0.266 103 R C -1.679 174.302 176.300 -0.531 0.000 1.091 103 R CA -0.464 55.224 56.100 -0.686 0.000 0.927 103 R CB 1.981 31.785 30.300 -0.826 0.000 1.240 103 R HN 0.925 nan 8.270 nan 0.000 0.449 104 S N 1.539 117.026 115.700 -0.356 0.000 2.586 104 S HA 0.627 5.097 4.470 -0.000 0.000 0.277 104 S C -1.224 173.131 174.600 -0.408 0.000 1.131 104 S CA -0.137 57.853 58.200 -0.351 0.000 0.848 104 S CB 1.433 64.483 63.200 -0.250 0.000 1.091 104 S HN 0.840 nan 8.310 nan 0.000 0.453 105 G N 0.894 109.360 108.800 -0.556 0.000 2.667 105 G HA2 0.800 4.760 3.960 -0.000 0.000 0.310 105 G HA3 0.800 4.760 3.960 -0.000 0.000 0.310 105 G C -1.944 172.420 174.900 -0.893 0.000 1.259 105 G CA -0.585 44.191 45.100 -0.540 0.000 1.019 105 G HN 0.626 nan 8.290 nan 0.000 0.496 106 Y N -2.062 118.054 120.300 -0.306 0.000 2.597 106 Y HA 0.538 5.088 4.550 0.000 0.000 0.340 106 Y C -0.085 175.582 175.900 -0.388 0.000 1.097 106 Y CA -0.872 57.021 58.100 -0.345 0.000 1.037 106 Y CB 2.459 40.724 38.460 -0.325 0.000 1.305 106 Y HN 0.426 nan 8.280 nan 0.000 0.463 107 T N 2.269 116.725 114.554 -0.163 0.000 2.864 107 T HA 0.489 4.838 4.350 -0.000 0.000 0.310 107 T C -1.053 173.633 174.700 -0.022 0.000 1.040 107 T CA -0.550 61.454 62.100 -0.160 0.000 0.977 107 T CB 0.514 69.257 68.868 -0.209 0.000 0.976 107 T HN 0.319 nan 8.240 nan 0.000 0.459 108 V N 4.171 124.056 119.914 -0.048 0.000 2.370 108 V HA 0.366 4.486 4.120 -0.000 0.000 0.279 108 V C -0.355 175.767 176.094 0.046 0.000 1.029 108 V CA -0.711 61.565 62.300 -0.040 0.000 0.870 108 V CB 0.901 32.622 31.823 -0.169 0.000 0.984 108 V HN 0.845 nan 8.190 nan 0.000 0.451 109 H N 3.700 122.753 119.070 -0.029 0.000 2.762 109 H HA 0.598 5.154 4.556 -0.000 0.000 0.310 109 H C -0.950 174.292 175.328 -0.143 0.000 1.004 109 H CA -0.373 55.626 56.048 -0.083 0.000 1.267 109 H CB 1.462 31.143 29.762 -0.134 0.000 1.437 109 H HN 0.432 nan 8.280 nan 0.000 0.498 110 V N 5.935 125.583 119.914 -0.442 0.000 2.432 110 V HA 0.265 4.385 4.120 -0.000 0.000 0.275 110 V C -0.203 175.635 176.094 -0.426 0.000 1.043 110 V CA -0.471 61.612 62.300 -0.362 0.000 0.925 110 V CB 1.281 32.953 31.823 -0.251 0.000 0.985 110 V HN 0.787 nan 8.190 nan 0.000 0.466 111 Q N 3.181 122.807 119.800 -0.289 0.000 2.337 111 Q HA 0.718 5.058 4.340 -0.000 0.000 0.266 111 Q C -0.807 175.126 176.000 -0.111 0.000 1.023 111 Q CA -0.361 55.323 55.803 -0.198 0.000 0.829 111 Q CB 2.336 31.001 28.738 -0.122 0.000 1.306 111 Q HN 0.775 nan 8.270 nan 0.000 0.449 112 C N 4.033 123.301 119.300 -0.054 0.000 3.029 112 C HA 0.417 4.877 4.460 -0.000 0.000 0.396 112 C C -1.746 173.269 174.990 0.041 0.000 1.072 112 C CA -0.643 58.387 59.018 0.020 0.000 1.269 112 C CB 0.081 27.872 27.740 0.085 0.000 1.684 112 C HN 1.021 nan 8.230 nan 0.000 0.510 113 N N 4.353 123.061 118.700 0.013 0.000 2.335 113 N HA 0.841 5.581 4.740 -0.000 0.000 0.304 113 N C -0.130 175.339 175.510 -0.067 0.000 1.135 113 N CA 0.043 53.088 53.050 -0.010 0.000 0.817 113 N CB 2.436 40.912 38.487 -0.018 0.000 1.294 113 N HN 0.787 nan 8.380 nan 0.000 0.497 114 A N 1.004 123.753 122.820 -0.119 0.000 2.597 114 A HA 0.707 5.027 4.320 -0.000 0.000 0.191 114 A C -0.338 177.102 177.584 -0.240 0.000 1.336 114 A CA 0.482 52.312 52.037 -0.344 0.000 1.516 114 A CB -0.107 18.612 19.000 -0.467 0.000 1.849 114 A HN 1.049 nan 8.150 nan 0.000 0.640 115 S N -1.512 114.116 115.700 -0.121 0.000 2.615 115 S HA 0.441 4.911 4.470 -0.000 0.000 0.269 115 S C -0.579 174.151 174.600 0.216 0.000 1.161 115 S CA -0.171 58.108 58.200 0.131 0.000 0.817 115 S CB 1.021 64.394 63.200 0.288 0.000 1.131 115 S HN 0.406 nan 8.310 nan 0.000 0.467 116 K N -0.186 120.359 120.400 0.241 0.000 2.589 116 K HA 0.171 4.491 4.320 -0.000 0.000 0.192 116 K C -0.448 176.089 176.600 -0.106 0.000 1.029 116 K CA 0.753 57.084 56.287 0.074 0.000 1.031 116 K CB -0.406 32.105 32.500 0.019 0.000 0.821 116 K HN 0.555 nan 8.250 nan 0.000 0.502 117 F N -0.952 119.057 119.950 0.099 0.000 2.683 117 F HA 0.210 4.737 4.527 -0.000 0.000 0.306 117 F C 0.142 175.931 175.800 -0.019 0.000 1.102 117 F CA -0.561 57.459 58.000 0.034 0.000 1.244 117 F CB 0.252 39.254 39.000 0.003 0.000 1.029 117 F HN -0.069 nan 8.300 nan 0.000 0.545 118 H N 0.371 119.489 119.070 0.081 0.000 2.616 118 H HA 0.623 5.179 4.556 -0.000 0.000 0.353 118 H C -0.321 174.995 175.328 -0.021 0.000 1.170 118 H CA -0.690 55.364 56.048 0.010 0.000 1.212 118 H CB 1.350 31.101 29.762 -0.019 0.000 1.653 118 H HN 0.126 nan 8.280 nan 0.000 0.537 119 Q N 0.809 120.650 119.800 0.069 0.000 2.416 119 Q HA 0.740 5.080 4.340 -0.000 0.000 0.281 119 Q C -1.057 174.961 176.000 0.031 0.000 1.067 119 Q CA -1.395 54.435 55.803 0.045 0.000 0.809 119 Q CB 3.246 31.994 28.738 0.017 0.000 1.418 119 Q HN 0.871 nan 8.270 nan 0.000 0.411 120 G N 0.498 109.367 108.800 0.115 0.000 2.358 120 G HA2 0.440 4.400 3.960 -0.000 0.000 0.301 120 G HA3 0.440 4.400 3.960 -0.000 0.000 0.301 120 G C -1.505 173.646 174.900 0.418 0.000 1.539 120 G CA -0.524 44.728 45.100 0.254 0.000 0.893 120 G HN 0.582 nan 8.290 nan 0.000 0.636 121 T N 0.893 115.749 114.554 0.505 0.000 2.991 121 T HA 0.620 4.970 4.350 -0.000 0.000 0.303 121 T C -0.381 174.511 174.700 0.321 0.000 1.015 121 T CA -0.499 61.822 62.100 0.369 0.000 1.007 121 T CB 1.376 70.373 68.868 0.214 0.000 1.034 121 T HN 0.547 nan 8.240 nan 0.000 0.446 122 L N 3.145 124.504 121.223 0.227 0.000 2.329 122 L HA 0.635 4.975 4.340 -0.000 0.000 0.279 122 L C -0.784 176.202 176.870 0.194 0.000 1.014 122 L CA -1.229 53.654 54.840 0.072 0.000 0.814 122 L CB 1.662 43.633 42.059 -0.146 0.000 1.257 122 L HN 0.399 nan 8.230 nan 0.000 0.424 123 L N 4.648 125.943 121.223 0.119 0.000 2.257 123 L HA 0.483 4.823 4.340 -0.000 0.000 0.290 123 L C -0.638 176.186 176.870 -0.078 0.000 1.044 123 L CA -0.110 54.669 54.840 -0.102 0.000 0.810 123 L CB 1.457 43.466 42.059 -0.085 0.000 1.193 123 L HN 0.266 nan 8.230 nan 0.000 0.425 124 V N 6.409 126.249 119.914 -0.124 0.000 2.347 124 V HA 0.578 4.698 4.120 -0.000 0.000 0.280 124 V C -0.265 175.805 176.094 -0.040 0.000 1.021 124 V CA -0.511 61.759 62.300 -0.049 0.000 0.847 124 V CB 1.448 33.233 31.823 -0.064 0.000 0.990 124 V HN 0.581 nan 8.190 nan 0.000 0.444 125 V N 5.374 125.290 119.914 0.004 0.000 2.735 125 V HA 0.572 4.692 4.120 -0.000 0.000 0.310 125 V C -0.273 175.820 176.094 -0.001 0.000 1.061 125 V CA -0.764 61.548 62.300 0.021 0.000 0.913 125 V CB 2.360 34.203 31.823 0.033 0.000 1.005 125 V HN 0.681 nan 8.190 nan 0.000 0.428 126 M N 4.882 124.474 119.600 -0.014 0.000 2.072 126 M HA 0.566 5.046 4.480 -0.000 0.000 0.331 126 M C -0.878 175.476 176.300 0.090 0.000 1.004 126 M CA -0.177 55.118 55.300 -0.007 0.000 0.952 126 M CB 1.057 33.508 32.600 -0.247 0.000 1.511 126 M HN 0.483 nan 8.290 nan 0.000 0.422 127 I N 6.650 127.190 120.570 -0.049 0.000 2.354 127 I HA 0.387 4.557 4.170 -0.000 0.000 0.292 127 I C -2.030 173.901 176.117 -0.309 0.000 0.989 127 I CA -1.794 59.191 61.300 -0.525 0.000 1.188 127 I CB 2.047 39.524 38.000 -0.872 0.000 1.342 127 I HN 0.315 nan 8.210 nan 0.000 0.457 128 P HA 0.123 nan 4.420 nan 0.000 0.284 128 P C -0.693 176.376 177.300 -0.386 0.000 1.253 128 P CA -0.026 62.663 63.100 -0.685 0.000 0.800 128 P CB 0.911 32.159 31.700 -0.753 0.000 0.961 129 E N 0.127 120.143 120.200 -0.307 0.000 2.210 129 E HA -0.263 4.087 4.350 -0.000 0.000 0.201 129 E C -0.130 176.434 176.600 -0.060 0.000 1.339 129 E CA 0.848 57.172 56.400 -0.125 0.000 0.699 129 E CB -2.549 27.100 29.700 -0.085 0.000 1.126 129 E HN 0.687 nan 8.360 nan 0.000 0.355 130 H N 0.974 119.921 119.070 -0.206 0.000 3.092 130 H HA 0.154 4.710 4.556 -0.000 0.000 0.263 130 H C 0.499 175.721 175.328 -0.177 0.000 1.611 130 H CA -0.202 55.724 56.048 -0.204 0.000 1.457 130 H CB 0.342 29.954 29.762 -0.250 0.000 1.731 130 H HN 0.205 nan 8.280 nan 0.000 0.532 131 Q N 5.850 125.593 119.800 -0.095 0.000 2.324 131 Q HA 0.130 4.470 4.340 -0.000 0.000 0.257 131 Q C -0.311 175.547 176.000 -0.237 0.000 1.080 131 Q CA -0.531 55.184 55.803 -0.146 0.000 0.907 131 Q CB 0.402 29.101 28.738 -0.064 0.000 1.274 131 Q HN 0.682 nan 8.270 nan 0.000 0.434 132 L N 2.194 123.210 121.223 -0.345 0.000 2.473 132 L HA 0.387 4.727 4.340 -0.000 0.000 0.268 132 L C 0.296 177.068 176.870 -0.162 0.000 1.215 132 L CA -0.414 54.224 54.840 -0.337 0.000 0.823 132 L CB 0.472 42.293 42.059 -0.396 0.000 1.099 132 L HN 0.637 nan 8.230 nan 0.000 0.483 133 A N 0.715 123.466 122.820 -0.114 0.000 2.350 133 A HA 0.782 5.102 4.320 -0.000 0.000 0.318 133 A C -0.253 177.303 177.584 -0.047 0.000 1.132 133 A CA -0.421 51.576 52.037 -0.067 0.000 0.811 133 A CB 1.638 20.603 19.000 -0.058 0.000 1.313 133 A HN 0.723 nan 8.150 nan 0.000 0.454 134 T N -1.821 112.710 114.554 -0.038 0.000 2.932 134 T HA 0.683 5.033 4.350 -0.000 0.000 0.289 134 T C -0.655 174.030 174.700 -0.025 0.000 1.039 134 T CA -0.645 61.435 62.100 -0.034 0.000 1.024 134 T CB 1.258 70.105 68.868 -0.036 0.000 1.090 134 T HN 0.682 nan 8.240 nan 0.000 0.496 135 V N 2.817 122.721 119.914 -0.018 0.000 2.459 135 V HA 0.417 4.537 4.120 -0.000 0.000 0.295 135 V C 0.034 176.124 176.094 -0.006 0.000 1.029 135 V CA -1.071 61.222 62.300 -0.010 0.000 0.874 135 V CB 0.998 32.823 31.823 0.003 0.000 0.985 135 V HN 1.075 nan 8.190 nan 0.000 0.438 136 N N 3.643 122.341 118.700 -0.004 0.000 2.727 136 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 136 N C 0.269 175.777 175.510 -0.004 0.000 1.048 136 N CA 0.967 54.017 53.050 -0.001 0.000 0.714 136 N CB -0.608 37.883 38.487 0.006 0.000 0.959 136 N HN 0.845 nan 8.380 nan 0.000 0.544 137 K N -0.486 119.909 120.400 -0.008 0.000 2.706 137 K HA 0.301 4.621 4.320 -0.000 0.000 0.203 137 K C 1.170 177.766 176.600 -0.006 0.000 1.102 137 K CA 0.224 56.506 56.287 -0.008 0.000 1.058 137 K CB 0.845 33.337 32.500 -0.015 0.000 0.779 137 K HN 0.370 nan 8.250 nan 0.000 0.483 138 G N 2.962 111.759 108.800 -0.005 0.000 2.566 138 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.280 138 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.280 138 G C 0.198 175.095 174.900 -0.005 0.000 1.225 138 G CA 0.507 45.605 45.100 -0.004 0.000 0.966 138 G HN 0.507 nan 8.290 nan 0.000 0.560 139 N N 0.101 118.800 118.700 -0.002 0.000 2.362 139 N HA 0.245 4.985 4.740 -0.000 0.000 0.204 139 N C 0.466 175.977 175.510 0.002 0.000 1.166 139 N CA 0.683 53.732 53.050 -0.002 0.000 0.831 139 N CB 0.251 38.738 38.487 -0.000 0.000 1.008 139 N HN 0.636 nan 8.380 nan 0.000 0.472 140 V N 1.598 121.513 119.914 0.002 0.000 2.508 140 V HA 0.113 4.233 4.120 -0.000 0.000 0.281 140 V C 0.067 176.164 176.094 0.004 0.000 1.041 140 V CA -0.474 61.831 62.300 0.007 0.000 1.016 140 V CB 0.331 32.157 31.823 0.006 0.000 0.984 140 V HN 0.329 nan 8.190 nan 0.000 0.478 141 N N 2.602 121.311 118.700 0.016 0.000 2.485 141 N HA 0.567 5.307 4.740 -0.000 0.000 0.280 141 N C 0.089 175.618 175.510 0.032 0.000 1.205 141 N CA -0.407 52.652 53.050 0.015 0.000 0.959 141 N CB 1.484 39.983 38.487 0.020 0.000 1.206 141 N HN 0.746 nan 8.380 nan 0.000 0.545 142 A N 0.114 122.948 122.820 0.025 0.000 2.546 142 A HA 0.384 4.704 4.320 -0.000 0.000 0.243 142 A C 0.926 178.605 177.584 0.158 0.000 1.063 142 A CA 0.157 52.228 52.037 0.058 0.000 0.757 142 A CB -0.631 18.385 19.000 0.028 0.000 0.991 142 A HN 0.604 nan 8.150 nan 0.000 0.503 143 G N 0.478 109.456 108.800 0.296 0.000 2.503 143 G HA2 0.321 4.281 3.960 -0.000 0.000 0.257 143 G HA3 0.321 4.281 3.960 -0.000 0.000 0.257 143 G C 0.539 175.648 174.900 0.348 0.000 1.214 143 G CA -0.017 45.304 45.100 0.367 0.000 0.839 143 G HN 0.826 nan 8.290 nan 0.000 0.559 144 Y N 1.478 121.866 120.300 0.148 0.000 2.069 144 Y HA -0.350 4.200 4.550 -0.000 0.000 0.278 144 Y C 2.876 178.851 175.900 0.125 0.000 1.175 144 Y CA 2.887 61.054 58.100 0.112 0.000 1.134 144 Y CB 0.111 38.554 38.460 -0.029 0.000 0.965 144 Y HN 0.650 nan 8.280 nan 0.000 0.498 145 K N -1.487 118.990 120.400 0.129 0.000 2.283 145 K HA -0.198 4.122 4.320 -0.000 0.000 0.202 145 K C 1.466 177.962 176.600 -0.173 0.000 1.048 145 K CA 1.861 58.112 56.287 -0.060 0.000 0.948 145 K CB -0.807 31.573 32.500 -0.200 0.000 0.742 145 K HN 0.459 nan 8.250 nan 0.000 0.458 146 Y N 1.965 122.334 120.300 0.116 0.000 2.395 146 Y HA -0.052 4.498 4.550 -0.000 0.000 0.293 146 Y C 2.195 178.195 175.900 0.167 0.000 1.123 146 Y CA 1.136 59.298 58.100 0.104 0.000 1.227 146 Y CB 0.176 38.693 38.460 0.094 0.000 1.012 146 Y HN 0.286 nan 8.280 nan 0.000 0.552 147 T N -3.700 111.010 114.554 0.260 0.000 3.163 147 T HA 0.115 4.465 4.350 -0.000 0.000 0.252 147 T C -0.237 174.398 174.700 -0.108 0.000 1.056 147 T CA 0.088 62.280 62.100 0.153 0.000 0.947 147 T CB -0.504 68.357 68.868 -0.012 0.000 1.016 147 T HN 0.240 nan 8.240 nan 0.000 0.554 148 H N 0.877 119.917 119.070 -0.051 0.000 2.616 148 H HA 0.345 4.901 4.556 -0.000 0.000 0.229 148 H C -2.298 173.030 175.328 -0.000 0.000 1.418 148 H CA -1.665 54.341 56.048 -0.071 0.000 1.248 148 H CB 1.016 30.617 29.762 -0.268 0.000 1.822 148 H HN 0.196 nan 8.280 nan 0.000 0.522 149 P HA 0.048 nan 4.420 nan 0.000 0.229 149 P C 1.030 178.360 177.300 0.050 0.000 1.160 149 P CA 1.263 64.364 63.100 0.001 0.000 0.777 149 P CB 0.685 32.294 31.700 -0.151 0.000 0.814 150 G N 1.190 110.059 108.800 0.116 0.000 2.642 150 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.231 150 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.231 150 G C 0.902 175.923 174.900 0.202 0.000 1.338 150 G CA 0.234 45.425 45.100 0.151 0.000 0.883 150 G HN 0.339 nan 8.290 nan 0.000 0.570 151 E N -0.060 120.251 120.200 0.186 0.000 2.331 151 E HA 0.093 4.443 4.350 -0.000 0.000 0.199 151 E C 2.418 179.218 176.600 0.333 0.000 1.008 151 E CA 1.802 58.342 56.400 0.234 0.000 0.843 151 E CB -0.216 29.561 29.700 0.128 0.000 0.761 151 E HN 1.266 nan 8.360 nan 0.000 0.507 152 A N 1.639 124.571 122.820 0.187 0.000 2.119 152 A HA 0.245 4.565 4.320 -0.000 0.000 0.217 152 A C 1.524 179.083 177.584 -0.043 0.000 1.153 152 A CA 0.924 53.028 52.037 0.111 0.000 0.692 152 A CB -0.876 18.136 19.000 0.020 0.000 0.799 152 A HN 0.501 nan 8.150 nan 0.000 0.458 153 G N -0.793 107.907 108.800 -0.167 0.000 2.598 153 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.269 153 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.269 153 G C -0.099 174.323 174.900 -0.798 0.000 1.289 153 G CA 0.378 44.979 45.100 -0.832 0.000 0.926 153 G HN 1.270 nan 8.290 nan 0.000 0.567 154 R N 0.495 120.286 120.500 -1.181 0.000 2.532 154 R HA 0.585 4.925 4.340 -0.000 0.000 0.297 154 R C -0.714 175.080 176.300 -0.844 0.000 0.984 154 R CA -0.313 55.121 56.100 -1.110 0.000 0.884 154 R CB 1.162 30.287 30.300 -1.959 0.000 1.182 154 R HN 0.601 nan 8.270 nan 0.000 0.442 155 E N 3.653 123.561 120.200 -0.487 0.000 2.081 155 E HA 0.212 4.562 4.350 -0.000 0.000 0.281 155 E C -0.415 175.956 176.600 -0.382 0.000 0.986 155 E CA -0.841 55.341 56.400 -0.363 0.000 0.796 155 E CB 1.593 31.212 29.700 -0.136 0.000 1.085 155 E HN 0.347 nan 8.360 nan 0.000 0.398 156 V N 2.756 122.409 119.914 -0.435 0.000 2.694 156 V HA 0.122 4.242 4.120 -0.000 0.000 0.306 156 V C 1.326 177.326 176.094 -0.158 0.000 1.054 156 V CA 1.264 63.427 62.300 -0.228 0.000 1.161 156 V CB 0.607 32.385 31.823 -0.076 0.000 0.916 156 V HN 1.066 nan 8.190 nan 0.000 0.490 157 G N 3.443 112.202 108.800 -0.067 0.000 2.204 157 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 157 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 157 G C 0.407 175.280 174.900 -0.044 0.000 1.062 157 G CA 0.821 45.898 45.100 -0.038 0.000 0.798 157 G HN 1.290 nan 8.290 nan 0.000 0.496 158 T N -4.062 110.459 114.554 -0.055 0.000 3.408 158 T HA 0.310 4.660 4.350 -0.000 0.000 0.273 158 T C 1.111 175.795 174.700 -0.028 0.000 0.983 158 T CA 1.060 63.136 62.100 -0.040 0.000 1.087 158 T CB -0.029 68.808 68.868 -0.052 0.000 1.170 158 T HN 1.260 nan 8.240 nan 0.000 0.456 159 Q N 2.542 122.320 119.800 -0.037 0.000 2.410 159 Q HA 0.045 4.385 4.340 -0.000 0.000 0.329 159 Q C -0.459 175.540 176.000 -0.002 0.000 1.211 159 Q CA 0.419 56.213 55.803 -0.015 0.000 1.015 159 Q CB -0.204 28.525 28.738 -0.016 0.000 1.276 159 Q HN 0.367 nan 8.270 nan 0.000 0.436 160 V N 3.172 123.096 119.914 0.015 0.000 2.334 160 V HA 0.041 4.161 4.120 -0.000 0.000 0.267 160 V C 0.200 176.301 176.094 0.012 0.000 1.040 160 V CA -0.528 61.782 62.300 0.017 0.000 0.866 160 V CB 0.706 32.545 31.823 0.028 0.000 1.019 160 V HN 0.718 nan 8.190 nan 0.000 0.468 161 E N 5.370 125.566 120.200 -0.007 0.000 2.786 161 E HA -0.078 4.272 4.350 -0.000 0.000 0.229 161 E C 0.233 176.818 176.600 -0.024 0.000 1.181 161 E CA 0.432 56.816 56.400 -0.027 0.000 0.945 161 E CB -0.405 29.284 29.700 -0.018 0.000 1.004 161 E HN 0.711 nan 8.360 nan 0.000 0.515 162 N N 1.628 120.300 118.700 -0.047 0.000 2.478 162 N HA 0.073 4.813 4.740 -0.000 0.000 0.275 162 N C 1.007 176.472 175.510 -0.075 0.000 1.221 162 N CA -0.597 52.444 53.050 -0.016 0.000 0.979 162 N CB 1.155 39.686 38.487 0.074 0.000 1.202 162 N HN 0.316 nan 8.380 nan 0.000 0.564 163 E N 0.453 120.634 120.200 -0.032 0.000 2.072 163 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 163 E C 0.474 177.022 176.600 -0.086 0.000 0.985 163 E CA 1.052 57.426 56.400 -0.043 0.000 0.801 163 E CB 0.195 29.893 29.700 -0.003 0.000 0.750 163 E HN 0.340 nan 8.360 nan 0.000 0.452 164 K N 1.080 121.429 120.400 -0.084 0.000 2.591 164 K HA -0.005 4.315 4.320 -0.000 0.000 0.197 164 K C 0.178 176.516 176.600 -0.436 0.000 1.026 164 K CA 0.076 56.306 56.287 -0.096 0.000 1.127 164 K CB 0.041 32.630 32.500 0.150 0.000 0.871 164 K HN 0.136 nan 8.250 nan 0.000 0.507 165 Q N 2.490 121.932 119.800 -0.598 0.000 2.297 165 Q HA 0.069 4.409 4.340 -0.000 0.000 0.267 165 Q C -2.279 173.546 176.000 -0.292 0.000 1.006 165 Q CA -1.624 53.758 55.803 -0.702 0.000 0.896 165 Q CB 0.834 29.303 28.738 -0.449 0.000 1.186 165 Q HN 0.025 nan 8.270 nan 0.000 0.392 166 P HA 0.027 nan 4.420 nan 0.000 0.276 166 P C -0.714 176.584 177.300 -0.003 0.000 1.261 166 P CA -0.453 62.614 63.100 -0.056 0.000 0.800 166 P CB 0.919 32.616 31.700 -0.005 0.000 1.066 167 S N -0.114 115.605 115.700 0.033 0.000 2.558 167 S HA -0.045 4.425 4.470 -0.000 0.000 0.288 167 S C 0.400 175.151 174.600 0.252 0.000 1.318 167 S CA 0.292 58.556 58.200 0.107 0.000 1.056 167 S CB -0.729 62.528 63.200 0.096 0.000 0.853 167 S HN 0.369 nan 8.310 nan 0.000 0.505 168 D N 1.228 121.785 120.400 0.262 0.000 2.571 168 D HA 0.258 4.898 4.640 -0.000 0.000 0.239 168 D C -1.080 175.465 176.300 0.409 0.000 1.267 168 D CA -0.232 53.987 54.000 0.366 0.000 0.823 168 D CB 0.257 41.157 40.800 0.167 0.000 1.056 168 D HN 0.489 nan 8.370 nan 0.000 0.494 169 D N 0.957 121.518 120.400 0.268 0.000 2.411 169 D HA 0.009 4.649 4.640 -0.000 0.000 0.225 169 D C 1.348 177.438 176.300 -0.350 0.000 1.156 169 D CA -0.117 53.916 54.000 0.054 0.000 0.874 169 D CB 0.956 41.701 40.800 -0.091 0.000 1.034 169 D HN 0.223 nan 8.370 nan 0.000 0.502 170 N N 2.784 121.351 118.700 -0.222 0.000 2.223 170 N HA -0.180 4.560 4.740 -0.000 0.000 0.185 170 N C 1.727 177.046 175.510 -0.318 0.000 1.016 170 N CA 0.751 53.475 53.050 -0.543 0.000 0.863 170 N CB -0.557 37.886 38.487 -0.072 0.000 0.983 170 N HN 0.606 nan 8.380 nan 0.000 0.429 171 W N 0.264 121.421 121.300 -0.238 0.000 2.699 171 W HA 0.218 4.878 4.660 -0.000 0.000 0.249 171 W C 0.233 176.657 176.519 -0.158 0.000 1.280 171 W CA -0.076 57.176 57.345 -0.154 0.000 1.345 171 W CB -0.707 28.701 29.460 -0.087 0.000 1.128 171 W HN 0.011 nan 8.180 nan 0.000 0.642 172 L N 1.576 122.309 121.223 -0.818 0.000 2.965 172 L HA 0.197 4.537 4.340 -0.000 0.000 0.254 172 L C 0.279 176.867 176.870 -0.471 0.000 1.220 172 L CA -0.132 54.253 54.840 -0.758 0.000 1.023 172 L CB -1.051 40.426 42.059 -0.969 0.000 1.355 172 L HN -0.023 nan 8.230 nan 0.000 0.545 173 N N -0.202 118.203 118.700 -0.491 0.000 2.681 173 N HA -0.295 4.445 4.740 -0.000 0.000 0.250 173 N C -0.021 175.371 175.510 -0.198 0.000 1.133 173 N CA 0.699 53.531 53.050 -0.365 0.000 0.732 173 N CB -0.922 37.517 38.487 -0.080 0.000 1.107 173 N HN 0.304 nan 8.380 nan 0.000 0.559 174 F N -2.207 117.708 119.950 -0.057 0.000 3.021 174 F HA -0.290 4.237 4.527 -0.000 0.000 0.294 174 F C 1.037 176.748 175.800 -0.148 0.000 0.761 174 F CA 1.348 59.287 58.000 -0.101 0.000 1.102 174 F CB -1.997 36.920 39.000 -0.137 0.000 1.380 174 F HN 0.461 nan 8.300 nan 0.000 0.387 175 D N -1.896 118.493 120.400 -0.017 0.000 2.563 175 D HA 0.412 5.052 4.640 -0.000 0.000 0.256 175 D C 1.308 177.567 176.300 -0.070 0.000 1.400 175 D CA 0.601 54.581 54.000 -0.034 0.000 0.800 175 D CB 0.169 40.990 40.800 0.036 0.000 1.145 175 D HN 0.636 nan 8.370 nan 0.000 0.501 176 G N 0.183 108.899 108.800 -0.141 0.000 2.132 176 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.234 176 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.234 176 G C 0.264 175.074 174.900 -0.150 0.000 0.989 176 G CA 0.384 45.389 45.100 -0.159 0.000 0.676 176 G HN 0.990 nan 8.290 nan 0.000 0.522 177 T N -1.769 112.695 114.554 -0.151 0.000 2.916 177 T HA 0.741 5.091 4.350 -0.000 0.000 0.292 177 T C 0.079 174.687 174.700 -0.154 0.000 1.055 177 T CA -1.017 61.015 62.100 -0.113 0.000 1.009 177 T CB 2.302 71.146 68.868 -0.041 0.000 1.118 177 T HN 0.525 nan 8.240 nan 0.000 0.497 178 L N 3.060 124.220 121.223 -0.106 0.000 2.360 178 L HA 0.225 4.565 4.340 -0.000 0.000 0.276 178 L C 1.746 178.588 176.870 -0.047 0.000 1.121 178 L CA -0.780 54.016 54.840 -0.074 0.000 0.845 178 L CB 0.834 42.888 42.059 -0.009 0.000 1.143 178 L HN 0.696 nan 8.230 nan 0.000 0.452 179 L N 4.155 125.357 121.223 -0.034 0.000 2.051 179 L HA -0.175 4.165 4.340 -0.000 0.000 0.214 179 L C 2.157 179.028 176.870 0.002 0.000 1.076 179 L CA 2.433 57.264 54.840 -0.016 0.000 0.758 179 L CB -0.762 41.313 42.059 0.026 0.000 0.890 179 L HN 0.783 nan 8.230 nan 0.000 0.433 180 G N -1.042 107.772 108.800 0.024 0.000 2.501 180 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 180 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 180 G C 1.211 176.100 174.900 -0.020 0.000 1.114 180 G CA 0.877 45.990 45.100 0.022 0.000 0.757 180 G HN 0.537 nan 8.290 nan 0.000 0.559 181 N N -0.031 118.642 118.700 -0.045 0.000 2.270 181 N HA 0.160 4.900 4.740 -0.000 0.000 0.198 181 N C 1.808 177.228 175.510 -0.150 0.000 1.117 181 N CA -0.118 52.876 53.050 -0.092 0.000 0.845 181 N CB 0.359 38.791 38.487 -0.091 0.000 0.980 181 N HN 0.265 nan 8.380 nan 0.000 0.486 182 L N 0.079 121.241 121.223 -0.102 0.000 2.362 182 L HA -0.064 4.276 4.340 -0.000 0.000 0.219 182 L C 1.157 177.926 176.870 -0.168 0.000 1.134 182 L CA 0.468 55.278 54.840 -0.049 0.000 0.807 182 L CB -0.138 41.929 42.059 0.014 0.000 0.927 182 L HN 0.081 nan 8.230 nan 0.000 0.447 183 L N -0.680 120.355 121.223 -0.313 0.000 2.549 183 L HA -0.171 4.169 4.340 -0.000 0.000 0.230 183 L C 2.014 178.754 176.870 -0.216 0.000 1.162 183 L CA 1.067 55.566 54.840 -0.569 0.000 0.834 183 L CB -0.579 41.206 42.059 -0.457 0.000 0.947 183 L HN 0.197 nan 8.230 nan 0.000 0.452 184 I N -1.619 118.804 120.570 -0.245 0.000 3.111 184 I HA -0.030 4.140 4.170 -0.000 0.000 0.272 184 I C 0.743 176.751 176.117 -0.182 0.000 1.268 184 I CA 0.525 61.684 61.300 -0.236 0.000 1.467 184 I CB -0.230 37.538 38.000 -0.388 0.000 1.087 184 I HN -0.098 nan 8.210 nan 0.000 0.467 185 F N 1.155 121.141 119.950 0.059 0.000 2.450 185 F HA 0.456 4.983 4.527 -0.000 0.000 0.328 185 F C -1.871 173.975 175.800 0.077 0.000 1.068 185 F CA -2.691 55.357 58.000 0.079 0.000 1.007 185 F CB 0.152 39.188 39.000 0.058 0.000 1.251 185 F HN -0.256 nan 8.300 nan 0.000 0.492 186 P HA 0.024 nan 4.420 nan 0.000 0.263 186 P C -1.134 176.203 177.300 0.061 0.000 1.195 186 P CA 0.756 63.835 63.100 -0.035 0.000 0.762 186 P CB 0.132 31.692 31.700 -0.233 0.000 0.799 187 H N 1.472 120.485 119.070 -0.097 0.000 2.948 187 H HA 0.559 5.115 4.556 -0.000 0.000 0.315 187 H C -1.480 173.760 175.328 -0.146 0.000 1.360 187 H CA -0.840 55.126 56.048 -0.136 0.000 1.125 187 H CB 1.248 30.909 29.762 -0.169 0.000 1.844 187 H HN 0.342 nan 8.280 nan 0.000 0.529 188 Q N 0.040 119.705 119.800 -0.225 0.000 2.630 188 Q HA 0.428 4.768 4.340 -0.000 0.000 0.295 188 Q C -1.697 174.214 176.000 -0.149 0.000 0.944 188 Q CA -0.764 54.930 55.803 -0.182 0.000 0.766 188 Q CB 3.180 31.853 28.738 -0.109 0.000 1.471 188 Q HN 0.382 nan 8.270 nan 0.000 0.416 189 F N 0.646 120.634 119.950 0.064 0.000 2.546 189 F HA 0.560 5.087 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 -0.632 57.413 58.000 0.076 0.000 0.928 189 F CB 1.399 40.454 39.000 0.093 0.000 1.189 189 F HN 0.272 nan 8.300 nan 0.000 0.465 190 I N 2.931 123.659 120.570 0.264 0.000 2.428 190 I HA 0.210 4.380 4.170 -0.000 0.000 0.279 190 I C -0.712 175.536 176.117 0.219 0.000 1.040 190 I CA -0.516 60.885 61.300 0.169 0.000 1.171 190 I CB 0.832 38.888 38.000 0.094 0.000 1.312 190 I HN 0.425 nan 8.210 nan 0.000 0.470 191 N N 6.575 125.382 118.700 0.178 0.000 2.485 191 N HA 0.291 5.031 4.740 -0.000 0.000 0.243 191 N C 0.948 176.535 175.510 0.129 0.000 0.987 191 N CA -0.275 52.864 53.050 0.147 0.000 0.940 191 N CB 1.101 39.631 38.487 0.072 0.000 1.122 191 N HN 0.539 nan 8.380 nan 0.000 0.509 192 L N 2.630 123.953 121.223 0.166 0.000 2.151 192 L HA -0.285 4.055 4.340 -0.000 0.000 0.215 192 L C 2.053 178.968 176.870 0.075 0.000 1.084 192 L CA 1.549 56.465 54.840 0.127 0.000 0.764 192 L CB -0.272 41.866 42.059 0.132 0.000 0.891 192 L HN 0.619 nan 8.230 nan 0.000 0.435 193 R N -1.485 119.049 120.500 0.057 0.000 2.276 193 R HA 0.032 4.372 4.340 -0.000 0.000 0.203 193 R C 1.696 178.009 176.300 0.020 0.000 1.017 193 R CA 1.104 57.218 56.100 0.024 0.000 1.010 193 R CB -0.185 30.116 30.300 0.003 0.000 0.900 193 R HN 0.109 nan 8.270 nan 0.000 0.469 194 S N -0.082 115.639 115.700 0.035 0.000 2.891 194 S HA 0.131 4.601 4.470 -0.000 0.000 0.247 194 S C -0.025 174.597 174.600 0.037 0.000 1.063 194 S CA 0.015 58.233 58.200 0.031 0.000 0.857 194 S CB 0.110 63.329 63.200 0.032 0.000 0.800 194 S HN 0.551 nan 8.310 nan 0.000 0.540 195 N N 1.699 120.429 118.700 0.050 0.000 2.455 195 N HA 0.290 5.030 4.740 -0.000 0.000 0.278 195 N C -1.375 174.163 175.510 0.047 0.000 1.291 195 N CA -0.643 52.434 53.050 0.044 0.000 0.780 195 N CB 0.805 39.319 38.487 0.045 0.000 1.520 195 N HN 0.173 nan 8.380 nan 0.000 0.486 196 N N -1.848 116.870 118.700 0.029 0.000 2.238 196 N HA 0.163 4.903 4.740 -0.000 0.000 0.235 196 N C -1.053 174.444 175.510 -0.022 0.000 1.209 196 N CA -0.333 52.729 53.050 0.020 0.000 0.879 196 N CB 0.116 38.613 38.487 0.016 0.000 1.136 196 N HN 0.675 nan 8.380 nan 0.000 0.517 197 S N -1.732 113.941 115.700 -0.046 0.000 2.587 197 S HA 0.825 5.295 4.470 -0.000 0.000 0.269 197 S C -1.727 172.783 174.600 -0.149 0.000 1.154 197 S CA -0.678 57.421 58.200 -0.168 0.000 0.824 197 S CB 1.217 64.286 63.200 -0.218 0.000 1.118 197 S HN 0.464 nan 8.310 nan 0.000 0.462 198 A N 0.808 123.473 122.820 -0.259 0.000 2.414 198 A HA 0.892 5.212 4.320 -0.000 0.000 0.306 198 A C -0.608 176.876 177.584 -0.167 0.000 1.054 198 A CA -0.785 51.160 52.037 -0.154 0.000 0.724 198 A CB 1.852 20.778 19.000 -0.123 0.000 1.267 198 A HN 0.940 nan 8.150 nan 0.000 0.418 199 T N 2.228 116.754 114.554 -0.046 0.000 2.890 199 T HA 0.566 4.916 4.350 -0.000 0.000 0.295 199 T C -1.190 173.487 174.700 -0.039 0.000 0.993 199 T CA -0.129 61.991 62.100 0.034 0.000 0.979 199 T CB 0.527 69.486 68.868 0.151 0.000 0.967 199 T HN 0.399 nan 8.240 nan 0.000 0.441 200 L N 3.894 125.068 121.223 -0.083 0.000 2.356 200 L HA 0.636 4.976 4.340 -0.000 0.000 0.277 200 L C -0.514 176.230 176.870 -0.210 0.000 0.996 200 L CA -0.473 54.270 54.840 -0.162 0.000 0.822 200 L CB 1.648 43.580 42.059 -0.212 0.000 1.256 200 L HN 0.622 nan 8.230 nan 0.000 0.413 201 I N 4.168 124.581 120.570 -0.261 0.000 2.382 201 I HA 0.514 4.684 4.170 -0.000 0.000 0.285 201 I C -0.454 175.415 176.117 -0.414 0.000 1.007 201 I CA -0.928 60.144 61.300 -0.380 0.000 1.142 201 I CB 1.619 39.303 38.000 -0.525 0.000 1.289 201 I HN 0.377 nan 8.210 nan 0.000 0.453 202 V N 5.474 125.119 119.914 -0.449 0.000 2.628 202 V HA 0.732 4.852 4.120 -0.000 0.000 0.306 202 V C -2.640 173.302 176.094 -0.252 0.000 1.045 202 V CA -2.038 59.997 62.300 -0.441 0.000 0.905 202 V CB 1.619 32.850 31.823 -0.987 0.000 0.997 202 V HN 0.439 nan 8.190 nan 0.000 0.436 203 P HA 0.256 nan 4.420 nan 0.000 0.284 203 P C -1.299 176.164 177.300 0.272 0.000 1.292 203 P CA -0.531 62.612 63.100 0.072 0.000 0.800 203 P CB 0.899 32.700 31.700 0.168 0.000 1.188 204 Y N 0.457 120.784 120.300 0.045 0.000 2.465 204 Y HA 0.297 4.847 4.550 -0.000 0.000 0.331 204 Y C -0.681 175.286 175.900 0.113 0.000 1.102 204 Y CA 0.301 58.447 58.100 0.077 0.000 1.358 204 Y CB 0.161 38.565 38.460 -0.094 0.000 1.213 204 Y HN -0.016 nan 8.280 nan 0.000 0.525 205 V N 7.516 127.164 119.914 -0.445 0.000 2.443 205 V HA 0.444 4.564 4.120 -0.000 0.000 0.293 205 V C -0.709 174.965 176.094 -0.701 0.000 1.021 205 V CA -0.733 61.307 62.300 -0.434 0.000 0.848 205 V CB 1.328 32.963 31.823 -0.312 0.000 0.998 205 V HN 0.884 nan 8.190 nan 0.000 0.424 206 N N 2.652 121.059 118.700 -0.487 0.000 3.322 206 N HA 0.460 5.200 4.740 -0.000 0.000 0.233 206 N C 0.158 175.597 175.510 -0.118 0.000 1.399 206 N CA 0.096 52.955 53.050 -0.319 0.000 0.894 206 N CB 2.025 40.280 38.487 -0.386 0.000 1.440 206 N HN 0.517 nan 8.380 nan 0.000 0.503 207 A N -0.128 122.658 122.820 -0.057 0.000 2.251 207 A HA 0.337 4.657 4.320 -0.000 0.000 0.209 207 A C 0.338 177.931 177.584 0.015 0.000 1.187 207 A CA 0.946 52.969 52.037 -0.025 0.000 0.823 207 A CB -0.483 18.497 19.000 -0.033 0.000 0.846 207 A HN 0.661 nan 8.150 nan 0.000 0.486 208 V N -4.838 115.107 119.914 0.051 0.000 2.876 208 V HA 0.517 4.637 4.120 -0.000 0.000 0.312 208 V C -2.075 174.116 176.094 0.162 0.000 1.085 208 V CA -1.717 60.630 62.300 0.078 0.000 0.945 208 V CB 1.804 33.663 31.823 0.061 0.000 1.017 208 V HN 0.044 nan 8.190 nan 0.000 0.428 209 P HA -0.020 nan 4.420 nan 0.000 0.220 209 P C 0.290 177.561 177.300 -0.048 0.000 1.148 209 P CA 1.313 64.459 63.100 0.076 0.000 0.803 209 P CB 0.305 32.011 31.700 0.009 0.000 0.782 210 M N -1.939 117.641 119.600 -0.034 0.000 2.622 210 M HA 0.422 4.902 4.480 -0.000 0.000 0.276 210 M C -1.124 175.154 176.300 -0.037 0.000 1.265 210 M CA -0.655 54.556 55.300 -0.147 0.000 0.850 210 M CB 2.855 35.327 32.600 -0.215 0.000 1.720 210 M HN -0.283 nan 8.290 nan 0.000 0.465 211 D N -0.255 120.112 120.400 -0.054 0.000 2.643 211 D HA 0.284 4.924 4.640 -0.000 0.000 0.283 211 D C -1.441 174.786 176.300 -0.122 0.000 1.242 211 D CA -0.188 53.791 54.000 -0.036 0.000 0.863 211 D CB 2.398 43.318 40.800 0.200 0.000 1.382 211 D HN 0.496 nan 8.370 nan 0.000 0.444 212 S N 0.768 116.423 115.700 -0.075 0.000 2.488 212 S HA 0.092 4.562 4.470 -0.000 0.000 0.278 212 S C 1.249 175.896 174.600 0.079 0.000 1.259 212 S CA -0.175 58.018 58.200 -0.011 0.000 1.061 212 S CB 0.261 63.554 63.200 0.156 0.000 0.910 212 S HN 0.404 nan 8.310 nan 0.000 0.491 213 M N 5.349 124.969 119.600 0.034 0.000 2.476 213 M HA 0.083 4.563 4.480 -0.000 0.000 0.262 213 M C 1.337 177.657 176.300 0.032 0.000 1.079 213 M CA 1.064 56.384 55.300 0.033 0.000 1.104 213 M CB 0.023 32.609 32.600 -0.023 0.000 1.409 213 M HN 0.650 nan 8.290 nan 0.000 0.467 214 V N -0.452 119.486 119.914 0.040 0.000 2.825 214 V HA -0.028 4.092 4.120 -0.000 0.000 0.246 214 V C 1.938 178.216 176.094 0.306 0.000 1.068 214 V CA 1.092 63.459 62.300 0.112 0.000 1.088 214 V CB -0.446 31.406 31.823 0.049 0.000 0.733 214 V HN 0.373 nan 8.190 nan 0.000 0.468 215 R N -0.434 120.239 120.500 0.288 0.000 2.334 215 R HA 0.191 4.531 4.340 -0.000 0.000 0.212 215 R C 0.284 176.810 176.300 0.377 0.000 0.897 215 R CA 0.100 56.411 56.100 0.352 0.000 1.056 215 R CB 0.073 30.519 30.300 0.244 0.000 1.046 215 R HN 0.506 nan 8.270 nan 0.000 0.513 216 H N 0.975 120.159 119.070 0.189 0.000 2.744 216 H HA 0.378 4.934 4.556 -0.000 0.000 0.339 216 H C -1.218 174.164 175.328 0.091 0.000 1.004 216 H CA -1.154 54.964 56.048 0.117 0.000 1.257 216 H CB 0.907 30.712 29.762 0.072 0.000 1.552 216 H HN -0.160 nan 8.280 nan 0.000 0.522 217 N N 4.484 123.155 118.700 -0.049 0.000 2.437 217 N HA 0.106 4.846 4.740 -0.000 0.000 0.259 217 N C 0.494 175.775 175.510 -0.381 0.000 0.983 217 N CA -0.360 52.586 53.050 -0.173 0.000 0.937 217 N CB 1.103 39.513 38.487 -0.129 0.000 1.122 217 N HN 0.678 nan 8.380 nan 0.000 0.499 218 N N 1.066 119.528 118.700 -0.397 0.000 2.135 218 N HA -0.071 4.669 4.740 -0.000 0.000 0.186 218 N C -0.032 175.205 175.510 -0.455 0.000 1.027 218 N CA 1.183 53.932 53.050 -0.501 0.000 0.849 218 N CB 0.173 38.440 38.487 -0.366 0.000 1.002 218 N HN 0.500 nan 8.380 nan 0.000 0.425 219 W N 0.390 121.624 121.300 -0.108 0.000 2.719 219 W HA 0.492 5.152 4.660 -0.000 0.000 0.352 219 W C -0.439 176.017 176.519 -0.104 0.000 1.085 219 W CA -0.516 56.765 57.345 -0.107 0.000 1.187 219 W CB 1.371 30.782 29.460 -0.082 0.000 1.417 219 W HN -0.365 nan 8.180 nan 0.000 0.557 220 S N 1.899 117.717 115.700 0.197 0.000 2.594 220 S HA 0.457 4.927 4.470 -0.000 0.000 0.296 220 S C -1.601 173.082 174.600 0.138 0.000 1.124 220 S CA -0.658 57.622 58.200 0.132 0.000 1.011 220 S CB 1.174 64.430 63.200 0.094 0.000 1.016 220 S HN 0.364 nan 8.310 nan 0.000 0.485 221 L N 5.018 126.369 121.223 0.213 0.000 2.257 221 L HA 0.665 5.005 4.340 -0.000 0.000 0.290 221 L C -1.148 175.935 176.870 0.355 0.000 1.044 221 L CA -0.130 54.836 54.840 0.211 0.000 0.810 221 L CB 0.693 42.861 42.059 0.182 0.000 1.193 221 L HN 0.438 nan 8.230 nan 0.000 0.425 222 V N 7.014 127.077 119.914 0.248 0.000 2.448 222 V HA 0.493 4.613 4.120 -0.000 0.000 0.295 222 V C -0.032 176.230 176.094 0.280 0.000 1.025 222 V CA -0.445 62.045 62.300 0.317 0.000 0.859 222 V CB 1.683 33.647 31.823 0.236 0.000 0.988 222 V HN 0.599 nan 8.190 nan 0.000 0.431 223 I N 6.003 126.797 120.570 0.373 0.000 2.411 223 I HA 0.468 4.638 4.170 -0.000 0.000 0.284 223 I C -1.052 175.256 176.117 0.319 0.000 1.012 223 I CA -0.375 61.119 61.300 0.322 0.000 1.119 223 I CB 1.586 39.826 38.000 0.400 0.000 1.261 223 I HN 0.337 nan 8.210 nan 0.000 0.448 224 I N 8.445 129.125 120.570 0.182 0.000 2.406 224 I HA 0.357 4.527 4.170 -0.000 0.000 0.290 224 I C -2.366 173.800 176.117 0.081 0.000 0.999 224 I CA -2.621 58.750 61.300 0.119 0.000 1.124 224 I CB 1.930 39.996 38.000 0.111 0.000 1.289 224 I HN 0.253 nan 8.210 nan 0.000 0.441 225 P HA 0.104 nan 4.420 nan 0.000 0.280 225 P C 0.908 178.309 177.300 0.169 0.000 1.386 225 P CA -0.123 63.025 63.100 0.081 0.000 0.899 225 P CB 0.991 32.754 31.700 0.104 0.000 1.098 226 V N 1.036 121.068 119.914 0.197 0.000 2.871 226 V HA 0.062 4.182 4.120 -0.000 0.000 0.256 226 V C 0.664 176.862 176.094 0.173 0.000 1.082 226 V CA 0.745 63.155 62.300 0.183 0.000 1.105 226 V CB -0.779 31.176 31.823 0.221 0.000 0.713 226 V HN 0.365 nan 8.190 nan 0.000 0.473 227 C N 1.547 120.983 119.300 0.226 0.000 2.346 227 C HA 0.463 4.923 4.460 -0.000 0.000 0.326 227 C C 0.155 175.319 174.990 0.290 0.000 1.224 227 C CA -0.924 58.215 59.018 0.202 0.000 1.408 227 C CB 0.506 28.344 27.740 0.163 0.000 2.089 227 C HN 0.664 nan 8.230 nan 0.000 0.456 228 Q N 1.848 121.779 119.800 0.219 0.000 2.310 228 Q HA 0.075 4.415 4.340 -0.000 0.000 0.315 228 Q C -0.261 175.820 176.000 0.134 0.000 1.081 228 Q CA 0.039 55.973 55.803 0.218 0.000 0.981 228 Q CB 0.490 29.300 28.738 0.121 0.000 1.184 228 Q HN 0.738 nan 8.270 nan 0.000 0.389 229 L N 4.645 125.879 121.223 0.018 0.000 2.418 229 L HA 0.116 4.456 4.340 -0.000 0.000 0.274 229 L C -0.952 175.807 176.870 -0.185 0.000 1.135 229 L CA 0.966 55.597 54.840 -0.348 0.000 0.870 229 L CB 0.618 42.045 42.059 -1.054 0.000 1.154 229 L HN 0.668 nan 8.230 nan 0.000 0.462 230 Q N 3.651 123.371 119.800 -0.133 0.000 2.389 230 Q HA 0.819 5.159 4.340 -0.000 0.000 0.277 230 Q C -1.107 174.794 176.000 -0.164 0.000 1.082 230 Q CA -0.721 55.017 55.803 -0.108 0.000 0.810 230 Q CB 2.372 31.075 28.738 -0.059 0.000 1.374 230 Q HN 0.842 nan 8.270 nan 0.000 0.422 231 S N 0.009 115.588 115.700 -0.202 0.000 2.643 231 S HA 0.290 4.760 4.470 -0.000 0.000 0.266 231 S C -1.208 173.272 174.600 -0.200 0.000 1.130 231 S CA -0.941 57.066 58.200 -0.323 0.000 0.817 231 S CB 0.629 63.313 63.200 -0.860 0.000 1.107 231 S HN 0.714 nan 8.310 nan 0.000 0.471 232 N N 0.646 119.240 118.700 -0.176 0.000 2.321 232 N HA 0.253 4.993 4.740 -0.000 0.000 0.242 232 N C -0.585 174.865 175.510 -0.100 0.000 1.141 232 N CA -0.032 52.958 53.050 -0.101 0.000 0.864 232 N CB 0.059 38.512 38.487 -0.058 0.000 1.100 232 N HN 0.533 nan 8.380 nan 0.000 0.510 233 N N 1.343 119.967 118.700 -0.127 0.000 2.651 233 N HA 0.088 4.828 4.740 -0.000 0.000 0.277 233 N C 0.767 176.260 175.510 -0.027 0.000 1.787 233 N CA -0.258 52.753 53.050 -0.064 0.000 0.818 233 N CB 0.064 38.528 38.487 -0.037 0.000 1.316 233 N HN 0.174 nan 8.380 nan 0.000 0.503 234 I N -1.973 118.576 120.570 -0.036 0.000 2.614 234 I HA -0.081 4.089 4.170 -0.000 0.000 0.258 234 I C 1.695 177.821 176.117 0.015 0.000 1.189 234 I CA 1.235 62.528 61.300 -0.011 0.000 1.462 234 I CB -0.335 37.652 38.000 -0.022 0.000 1.092 234 I HN 0.241 nan 8.210 nan 0.000 0.442 235 S N 0.782 116.489 115.700 0.012 0.000 2.442 235 S HA -0.191 4.279 4.470 -0.000 0.000 0.236 235 S C 0.953 175.569 174.600 0.028 0.000 1.007 235 S CA 0.565 58.775 58.200 0.017 0.000 0.965 235 S CB -1.161 62.045 63.200 0.009 0.000 0.773 235 S HN 0.714 nan 8.310 nan 0.000 0.504 236 N N 1.080 119.805 118.700 0.041 0.000 2.399 236 N HA 0.273 5.013 4.740 -0.000 0.000 0.259 236 N C -0.712 174.827 175.510 0.048 0.000 1.160 236 N CA -0.444 52.634 53.050 0.047 0.000 0.946 236 N CB 0.180 38.709 38.487 0.070 0.000 1.156 236 N HN 0.329 nan 8.380 nan 0.000 0.489 237 I N 3.210 123.801 120.570 0.035 0.000 2.683 237 I HA -0.048 4.122 4.170 -0.000 0.000 0.286 237 I C -0.035 176.097 176.117 0.026 0.000 1.175 237 I CA -0.138 61.185 61.300 0.039 0.000 1.429 237 I CB 0.787 38.812 38.000 0.042 0.000 1.371 237 I HN 0.230 nan 8.210 nan 0.000 0.569 238 V N 8.680 128.615 119.914 0.036 0.000 2.275 238 V HA 0.279 4.399 4.120 -0.000 0.000 0.272 238 V C -2.129 174.030 176.094 0.108 0.000 1.028 238 V CA -1.504 60.812 62.300 0.028 0.000 0.810 238 V CB 0.856 32.657 31.823 -0.037 0.000 1.043 238 V HN 0.592 nan 8.190 nan 0.000 0.453 239 P HA 0.506 nan 4.420 nan 0.000 0.278 239 P C -0.647 176.665 177.300 0.021 0.000 1.266 239 P CA -0.435 62.691 63.100 0.044 0.000 0.807 239 P CB 1.131 32.836 31.700 0.009 0.000 1.094 240 I N 0.265 120.784 120.570 -0.084 0.000 2.478 240 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 240 I C -0.476 175.534 176.117 -0.178 0.000 1.042 240 I CA -0.263 60.936 61.300 -0.169 0.000 1.067 240 I CB 2.099 39.863 38.000 -0.393 0.000 1.233 240 I HN 0.134 nan 8.210 nan 0.000 0.431 241 T N 5.313 119.771 114.554 -0.160 0.000 2.841 241 T HA 0.556 4.906 4.350 -0.000 0.000 0.283 241 T C -0.469 174.097 174.700 -0.224 0.000 1.000 241 T CA -0.509 61.493 62.100 -0.162 0.000 0.977 241 T CB 2.330 71.134 68.868 -0.107 0.000 0.979 241 T HN 0.148 nan 8.240 nan 0.000 0.446 242 V N 2.677 122.417 119.914 -0.290 0.000 2.495 242 V HA 0.606 4.726 4.120 -0.000 0.000 0.298 242 V C -0.225 175.729 176.094 -0.234 0.000 1.031 242 V CA -0.669 61.417 62.300 -0.357 0.000 0.871 242 V CB 1.919 33.325 31.823 -0.696 0.000 0.988 242 V HN 0.959 nan 8.190 nan 0.000 0.432 243 S N 5.637 121.260 115.700 -0.128 0.000 2.552 243 S HA 0.717 5.187 4.470 -0.000 0.000 0.314 243 S C -0.585 174.110 174.600 0.159 0.000 1.099 243 S CA -0.386 57.818 58.200 0.006 0.000 1.070 243 S CB 1.113 64.264 63.200 -0.080 0.000 0.998 243 S HN 0.536 nan 8.310 nan 0.000 0.474 244 I N 2.197 122.864 120.570 0.162 0.000 2.509 244 I HA 0.501 4.671 4.170 -0.000 0.000 0.293 244 I C -0.162 175.973 176.117 0.029 0.000 1.020 244 I CA -0.504 60.846 61.300 0.083 0.000 1.088 244 I CB 2.108 40.048 38.000 -0.099 0.000 1.267 244 I HN 0.516 nan 8.210 nan 0.000 0.430 245 S N 7.202 122.766 115.700 -0.227 0.000 2.596 245 S HA 0.574 5.044 4.470 -0.000 0.000 0.318 245 S C -2.653 171.761 174.600 -0.310 0.000 1.097 245 S CA -1.541 56.356 58.200 -0.505 0.000 1.080 245 S CB 1.433 63.870 63.200 -1.273 0.000 0.991 245 S HN 0.190 nan 8.310 nan 0.000 0.471 246 P HA 0.313 nan 4.420 nan 0.000 0.272 246 P C -0.864 176.244 177.300 -0.321 0.000 1.230 246 P CA -0.080 62.823 63.100 -0.329 0.000 0.788 246 P CB 0.434 31.856 31.700 -0.463 0.000 0.949 247 M N 0.918 120.294 119.600 -0.373 0.000 2.326 247 M HA 0.248 4.728 4.480 -0.000 0.000 0.292 247 M C -0.437 175.646 176.300 -0.361 0.000 1.081 247 M CA -0.502 54.602 55.300 -0.326 0.000 0.919 247 M CB 1.690 34.073 32.600 -0.362 0.000 1.634 247 M HN 0.372 nan 8.290 nan 0.000 0.451 248 C N 2.007 121.083 119.300 -0.375 0.000 4.268 248 C HA -0.136 4.324 4.460 -0.000 0.000 0.299 248 C C 1.004 175.767 174.990 -0.379 0.000 1.429 248 C CA 0.361 58.956 59.018 -0.705 0.000 2.018 248 C CB -3.129 24.010 27.740 -1.002 0.000 1.277 248 C HN 0.951 nan 8.230 nan 0.000 0.767 249 A N 1.059 123.802 122.820 -0.127 0.000 2.488 249 A HA 0.492 4.812 4.320 -0.000 0.000 0.249 249 A C 0.420 177.929 177.584 -0.125 0.000 1.083 249 A CA 0.584 52.556 52.037 -0.108 0.000 0.768 249 A CB 0.322 19.463 19.000 0.235 0.000 1.017 249 A HN 0.841 nan 8.150 nan 0.000 0.496 250 E N 1.552 121.454 120.200 -0.496 0.000 2.356 250 E HA 0.729 5.079 4.350 -0.000 0.000 0.275 250 E C -1.684 174.399 176.600 -0.861 0.000 0.904 250 E CA -0.636 55.525 56.400 -0.398 0.000 0.757 250 E CB 1.521 31.149 29.700 -0.119 0.000 1.232 250 E HN 0.396 nan 8.360 nan 0.000 0.442 251 F N 0.504 120.296 119.950 -0.264 0.000 2.588 251 F HA 0.686 5.213 4.527 -0.000 0.000 0.314 251 F C 0.088 175.678 175.800 -0.350 0.000 1.069 251 F CA -0.900 56.848 58.000 -0.420 0.000 0.931 251 F CB 2.609 41.105 39.000 -0.841 0.000 1.260 251 F HN 0.492 nan 8.300 nan 0.000 0.465 252 S N 0.008 115.708 115.700 0.001 0.000 2.556 252 S HA 0.632 5.102 4.470 -0.000 0.000 0.271 252 S C -0.363 174.407 174.600 0.285 0.000 1.135 252 S CA -0.044 58.229 58.200 0.122 0.000 0.858 252 S CB 1.609 64.826 63.200 0.028 0.000 1.114 252 S HN 1.669 nan 8.310 nan 0.000 0.468 253 G N 1.472 110.446 108.800 0.291 0.000 2.401 253 G HA2 0.158 4.118 3.960 -0.000 0.000 0.283 253 G HA3 0.158 4.118 3.960 -0.000 0.000 0.283 253 G C 0.218 175.279 174.900 0.269 0.000 1.117 253 G CA 0.013 45.285 45.100 0.287 0.000 1.051 253 G HN 1.326 nan 8.290 nan 0.000 0.510 254 A N 0.485 123.424 122.820 0.199 0.000 2.425 254 A HA 0.935 5.255 4.320 -0.000 0.000 0.242 254 A C 0.918 178.495 177.584 -0.012 0.000 1.077 254 A CA 1.199 53.199 52.037 -0.062 0.000 0.781 254 A CB 0.464 19.412 19.000 -0.088 0.000 1.020 254 A HN 1.981 nan 8.150 nan 0.000 0.494 255 R N -0.336 120.147 120.500 -0.028 0.000 3.616 255 R HA 0.636 4.976 4.340 -0.000 0.000 0.259 255 R C -0.160 176.187 176.300 0.079 0.000 0.945 255 R CA -0.406 55.709 56.100 0.025 0.000 0.783 255 R CB 0.085 30.396 30.300 0.019 0.000 1.716 255 R HN 1.222 nan 8.270 nan 0.000 0.411 256 A N 1.055 123.898 122.820 0.038 0.000 2.386 256 A HA 0.303 4.623 4.320 -0.000 0.000 0.246 256 A C -0.369 177.130 177.584 -0.141 0.000 1.089 256 A CA -0.116 51.929 52.037 0.014 0.000 0.790 256 A CB 0.183 19.172 19.000 -0.019 0.000 1.042 256 A HN 0.548 nan 8.150 nan 0.000 0.497 257 K N 0.617 120.775 120.400 -0.404 0.000 2.339 257 K HA 0.244 4.564 4.320 -0.000 0.000 0.286 257 K C -0.482 175.962 176.600 -0.260 0.000 1.050 257 K CA -0.053 55.831 56.287 -0.672 0.000 0.956 257 K CB 0.256 32.119 32.500 -1.062 0.000 0.990 257 K HN 0.676 nan 8.250 nan 0.000 0.475 258 T N 2.969 117.470 114.554 -0.088 0.000 2.901 258 T HA 0.129 4.479 4.350 -0.000 0.000 0.301 258 T C -0.425 174.280 174.700 0.009 0.000 1.012 258 T CA -0.452 61.670 62.100 0.037 0.000 1.135 258 T CB 0.829 69.807 68.868 0.183 0.000 0.936 258 T HN 0.272 nan 8.240 nan 0.000 0.539 259 V N 4.762 124.653 119.914 -0.039 0.000 2.384 259 V HA 0.353 4.473 4.120 -0.000 0.000 0.287 259 V C 0.161 176.227 176.094 -0.045 0.000 1.020 259 V CA -0.761 61.485 62.300 -0.090 0.000 0.850 259 V CB 1.583 33.346 31.823 -0.100 0.000 0.987 259 V HN 0.683 nan 8.190 nan 0.000 0.436 260 V N 5.050 124.942 119.914 -0.037 0.000 2.617 260 V HA 0.488 4.608 4.120 -0.000 0.000 0.298 260 V C 0.260 176.330 176.094 -0.040 0.000 1.048 260 V CA -0.336 61.958 62.300 -0.010 0.000 0.964 260 V CB 1.206 33.096 31.823 0.112 0.000 1.004 260 V HN 1.089 nan 8.190 nan 0.000 0.466 261 Q N 0.000 119.755 119.800 -0.075 0.000 2.315 261 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 261 Q CA 0.000 55.765 55.803 -0.064 0.000 1.022 261 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 261 Q HN 0.000 nan 8.270 nan 0.000 0.481