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 1ncr_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 0.000 174.604 174.600 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 2.960 123.365 120.400 0.008 0.000 2.349 11 D HA 0.051 4.691 4.640 -0.000 0.000 0.224 11 D C 1.073 177.382 176.300 0.014 0.000 1.029 11 D CA -0.161 53.846 54.000 0.011 0.000 0.879 11 D CB 0.147 40.953 40.800 0.010 0.000 0.906 11 D HN 0.305 nan 8.370 nan 0.000 0.528 12 R N 0.225 120.733 120.500 0.013 0.000 2.265 12 R HA 0.337 4.677 4.340 -0.000 0.000 0.194 12 R C 0.896 177.207 176.300 0.018 0.000 0.931 12 R CA -0.140 55.970 56.100 0.016 0.000 1.032 12 R CB 0.700 31.008 30.300 0.013 0.000 0.980 12 R HN 0.288 nan 8.270 nan 0.000 0.497 13 I N 1.008 121.586 120.570 0.014 0.000 2.498 13 I HA 0.393 4.563 4.170 -0.000 0.000 0.301 13 I C -0.175 175.949 176.117 0.012 0.000 0.984 13 I CA -0.770 60.537 61.300 0.011 0.000 1.204 13 I CB 1.832 39.834 38.000 0.004 0.000 1.362 13 I HN -0.145 nan 8.210 nan 0.000 0.471 14 I N 4.308 124.882 120.570 0.006 0.000 2.775 14 I HA 0.276 4.446 4.170 -0.000 0.000 0.295 14 I C -1.536 174.563 176.117 -0.030 0.000 1.287 14 I CA -0.326 60.975 61.300 0.001 0.000 1.029 14 I CB 2.226 40.238 38.000 0.020 0.000 1.282 14 I HN 0.612 nan 8.210 nan 0.000 0.426 15 Q N 7.620 127.404 119.800 -0.026 0.000 2.321 15 Q HA 0.598 4.938 4.340 -0.000 0.000 0.270 15 Q C -1.992 173.997 176.000 -0.018 0.000 1.032 15 Q CA -0.687 55.091 55.803 -0.043 0.000 0.784 15 Q CB 2.032 30.754 28.738 -0.026 0.000 1.264 15 Q HN 0.639 nan 8.270 nan 0.000 0.448 16 I N 3.103 123.655 120.570 -0.031 0.000 2.382 16 I HA 0.340 4.510 4.170 -0.000 0.000 0.286 16 I C -0.576 175.623 176.117 0.137 0.000 1.002 16 I CA -0.612 60.733 61.300 0.075 0.000 1.135 16 I CB 2.126 40.209 38.000 0.138 0.000 1.288 16 I HN 0.478 nan 8.210 nan 0.000 0.448 17 T N 6.360 120.979 114.554 0.107 0.000 2.770 17 T HA 0.520 4.870 4.350 -0.000 0.000 0.283 17 T C -0.246 174.487 174.700 0.055 0.000 0.988 17 T CA -0.744 61.408 62.100 0.087 0.000 0.957 17 T CB 0.830 69.722 68.868 0.039 0.000 0.930 17 T HN 0.360 nan 8.240 nan 0.000 0.443 18 R N 2.437 122.957 120.500 0.032 0.000 2.502 18 R HA 0.572 4.912 4.340 -0.000 0.000 0.298 18 R C 0.864 177.119 176.300 -0.074 0.000 1.018 18 R CA -0.293 55.749 56.100 -0.097 0.000 0.899 18 R CB 1.440 31.521 30.300 -0.364 0.000 1.181 18 R HN 0.943 nan 8.270 nan 0.000 0.444 19 G N 3.391 112.158 108.800 -0.055 0.000 2.634 19 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.318 19 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.318 19 G C 0.057 174.947 174.900 -0.017 0.000 1.207 19 G CA 0.652 45.729 45.100 -0.038 0.000 0.987 19 G HN 0.610 nan 8.290 nan 0.000 0.547 20 D N 1.605 121.993 120.400 -0.020 0.000 2.427 20 D HA 0.373 5.013 4.640 -0.000 0.000 0.224 20 D C 0.798 177.100 176.300 0.003 0.000 1.157 20 D CA 0.939 54.936 54.000 -0.004 0.000 0.828 20 D CB 0.305 41.103 40.800 -0.002 0.000 0.974 20 D HN 0.683 nan 8.370 nan 0.000 0.498 21 S N -0.694 115.018 115.700 0.020 0.000 2.526 21 S HA 0.671 5.141 4.470 -0.000 0.000 0.293 21 S C -0.250 174.408 174.600 0.096 0.000 1.092 21 S CA -0.532 57.705 58.200 0.062 0.000 0.980 21 S CB 2.684 65.959 63.200 0.126 0.000 1.048 21 S HN -0.164 nan 8.310 nan 0.000 0.483 22 T N 3.148 117.722 114.554 0.033 0.000 2.881 22 T HA 0.527 4.877 4.350 -0.000 0.000 0.291 22 T C -0.683 173.952 174.700 -0.108 0.000 0.990 22 T CA -0.411 61.689 62.100 -0.001 0.000 0.976 22 T CB 0.550 69.410 68.868 -0.013 0.000 0.970 22 T HN 0.668 nan 8.240 nan 0.000 0.438 23 I N 3.278 123.722 120.570 -0.210 0.000 2.493 23 I HA 0.599 4.769 4.170 -0.000 0.000 0.298 23 I C 0.468 176.405 176.117 -0.301 0.000 0.998 23 I CA -0.739 60.329 61.300 -0.387 0.000 1.137 23 I CB 2.229 39.719 38.000 -0.850 0.000 1.310 23 I HN 0.666 nan 8.210 nan 0.000 0.445 24 T N 1.051 115.465 114.554 -0.234 0.000 2.906 24 T HA 0.681 5.031 4.350 -0.000 0.000 0.295 24 T C -0.717 173.933 174.700 -0.084 0.000 1.075 24 T CA -0.848 61.167 62.100 -0.143 0.000 1.005 24 T CB 2.014 70.834 68.868 -0.079 0.000 1.136 24 T HN 0.513 nan 8.240 nan 0.000 0.498 25 S N 0.054 115.737 115.700 -0.028 0.000 2.566 25 S HA 0.323 4.793 4.470 -0.000 0.000 0.273 25 S C -0.397 174.214 174.600 0.020 0.000 1.157 25 S CA -0.620 57.600 58.200 0.033 0.000 0.938 25 S CB 1.775 65.049 63.200 0.123 0.000 1.087 25 S HN 0.779 nan 8.310 nan 0.000 0.474 26 Q N 1.844 121.654 119.800 0.016 0.000 2.220 26 Q HA 0.271 4.611 4.340 -0.000 0.000 0.205 26 Q C -0.863 175.147 176.000 0.017 0.000 0.865 26 Q CA 0.116 55.927 55.803 0.012 0.000 0.960 26 Q CB 0.418 29.160 28.738 0.007 0.000 1.097 26 Q HN 0.533 nan 8.270 nan 0.000 0.493 27 D N 1.192 121.607 120.400 0.024 0.000 2.668 27 D HA 0.122 4.762 4.640 -0.000 0.000 0.247 27 D C -0.720 175.599 176.300 0.030 0.000 1.268 27 D CA 0.045 54.060 54.000 0.024 0.000 0.842 27 D CB 1.496 42.309 40.800 0.021 0.000 1.399 27 D HN 0.001 nan 8.370 nan 0.000 0.530 28 V N -1.687 118.248 119.914 0.034 0.000 3.096 28 V HA 0.936 5.056 4.120 -0.000 0.000 0.319 28 V C 0.278 176.391 176.094 0.032 0.000 1.082 28 V CA -0.744 61.579 62.300 0.039 0.000 1.022 28 V CB 1.971 33.826 31.823 0.053 0.000 1.103 28 V HN 0.266 nan 8.190 nan 0.000 0.455 29 A N 1.954 124.793 122.820 0.031 0.000 3.219 29 A HA 0.509 4.829 4.320 -0.000 0.000 0.314 29 A C 0.370 177.967 177.584 0.023 0.000 1.081 29 A CA 0.195 52.250 52.037 0.031 0.000 0.995 29 A CB -1.450 17.575 19.000 0.043 0.000 1.067 29 A HN 1.409 nan 8.150 nan 0.000 0.533 30 N N -0.837 117.878 118.700 0.026 0.000 3.558 30 N HA -0.099 4.641 4.740 -0.000 0.000 0.226 30 N C -0.130 175.396 175.510 0.026 0.000 0.886 30 N CA 0.588 53.653 53.050 0.025 0.000 0.948 30 N CB -0.805 37.692 38.487 0.017 0.000 0.896 30 N HN 1.374 nan 8.380 nan 0.000 0.604 31 A N -0.692 122.142 122.820 0.024 0.000 2.594 31 A HA 0.701 5.021 4.320 -0.000 0.000 0.291 31 A C -1.257 176.325 177.584 -0.003 0.000 1.105 31 A CA -0.348 51.702 52.037 0.021 0.000 0.694 31 A CB 1.928 20.963 19.000 0.059 0.000 1.291 31 A HN 0.477 nan 8.150 nan 0.000 0.410 32 V N 0.625 120.517 119.914 -0.037 0.000 2.604 32 V HA 0.529 4.649 4.120 -0.000 0.000 0.305 32 V C -0.709 175.338 176.094 -0.077 0.000 1.043 32 V CA -0.518 61.741 62.300 -0.068 0.000 0.888 32 V CB 1.813 33.555 31.823 -0.134 0.000 0.995 32 V HN 0.684 nan 8.190 nan 0.000 0.429 33 V N 3.693 123.582 119.914 -0.041 0.000 2.293 33 V HA 0.457 4.577 4.120 -0.000 0.000 0.275 33 V C 0.969 177.019 176.094 -0.073 0.000 1.021 33 V CA -0.575 61.697 62.300 -0.047 0.000 0.815 33 V CB 1.218 33.108 31.823 0.112 0.000 1.025 33 V HN 1.028 nan 8.190 nan 0.000 0.448 34 G N 3.825 112.522 108.800 -0.172 0.000 2.109 34 G HA2 0.038 3.998 3.960 -0.000 0.000 0.249 34 G HA3 0.038 3.998 3.960 -0.000 0.000 0.249 34 G C 0.139 175.007 174.900 -0.053 0.000 1.126 34 G CA 0.416 45.370 45.100 -0.244 0.000 0.923 34 G HN 0.895 nan 8.290 nan 0.000 0.439 35 Y N -0.330 120.041 120.300 0.118 0.000 4.236 35 Y HA -0.284 4.266 4.550 -0.000 0.000 0.220 35 Y C 2.090 178.049 175.900 0.099 0.000 1.115 35 Y CA 1.418 59.588 58.100 0.116 0.000 1.811 35 Y CB -1.636 36.908 38.460 0.141 0.000 1.581 35 Y HN 1.812 nan 8.280 nan 0.000 0.643 36 G N -1.112 107.791 108.800 0.171 0.000 2.233 36 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.270 36 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.270 36 G C -0.147 174.863 174.900 0.183 0.000 1.011 36 G CA 0.317 45.510 45.100 0.155 0.000 0.762 36 G HN 0.701 nan 8.290 nan 0.000 0.511 37 V N 0.942 120.981 119.914 0.208 0.000 2.409 37 V HA 0.477 4.597 4.120 -0.000 0.000 0.291 37 V C 0.368 176.603 176.094 0.235 0.000 1.020 37 V CA -1.265 61.170 62.300 0.224 0.000 0.848 37 V CB 1.592 33.560 31.823 0.242 0.000 0.990 37 V HN 0.339 nan 8.190 nan 0.000 0.430 38 W N 7.792 129.142 121.300 0.083 0.000 2.272 38 W HA 0.325 4.985 4.660 0.000 0.000 0.318 38 W C -2.213 174.401 176.519 0.158 0.000 1.255 38 W CA -2.069 55.318 57.345 0.069 0.000 1.200 38 W CB 1.691 31.165 29.460 0.024 0.000 1.170 38 W HN 0.372 nan 8.180 nan 0.000 0.549 39 P HA -0.057 nan 4.420 nan 0.000 0.266 39 P C -0.739 176.638 177.300 0.127 0.000 1.195 39 P CA 1.096 64.144 63.100 -0.086 0.000 0.768 39 P CB 0.664 32.150 31.700 -0.357 0.000 0.838 40 H N 0.197 119.223 119.070 -0.073 0.000 3.016 40 H HA 0.339 4.895 4.556 0.000 0.000 0.362 40 H C -0.841 174.407 175.328 -0.133 0.000 1.233 40 H CA -0.891 55.115 56.048 -0.071 0.000 1.124 40 H CB -0.082 29.711 29.762 0.051 0.000 1.850 40 H HN 0.200 nan 8.280 nan 0.000 0.549 41 Y N 0.545 120.851 120.300 0.011 0.000 2.357 41 Y HA 0.117 4.667 4.550 -0.000 0.000 0.340 41 Y C 0.976 176.833 175.900 -0.072 0.000 1.260 41 Y CA -0.365 57.686 58.100 -0.082 0.000 1.425 41 Y CB 0.418 38.856 38.460 -0.035 0.000 1.326 41 Y HN 0.471 nan 8.280 nan 0.000 0.580 42 L N 3.061 124.325 121.223 0.068 0.000 2.455 42 L HA 0.168 4.508 4.340 -0.000 0.000 0.272 42 L C 0.463 177.369 176.870 0.061 0.000 1.174 42 L CA 0.017 54.862 54.840 0.008 0.000 0.869 42 L CB -0.124 41.893 42.059 -0.070 0.000 1.130 42 L HN 0.781 nan 8.230 nan 0.000 0.474 43 T N 3.119 117.720 114.554 0.079 0.000 2.918 43 T HA 0.478 4.828 4.350 -0.000 0.000 0.283 43 T C -1.735 172.987 174.700 0.038 0.000 1.001 43 T CA -1.398 60.743 62.100 0.069 0.000 1.041 43 T CB 1.120 70.040 68.868 0.086 0.000 1.028 43 T HN 0.621 nan 8.240 nan 0.000 0.511 44 P HA -0.106 nan 4.420 nan 0.000 0.226 44 P C 1.244 178.557 177.300 0.021 0.000 1.153 44 P CA 0.859 63.969 63.100 0.018 0.000 0.777 44 P CB 0.158 31.865 31.700 0.013 0.000 0.794 45 Q N -0.280 119.537 119.800 0.028 0.000 2.187 45 Q HA -0.063 4.277 4.340 -0.000 0.000 0.199 45 Q C 0.934 176.952 176.000 0.031 0.000 0.957 45 Q CA 1.200 57.020 55.803 0.028 0.000 0.857 45 Q CB -0.852 27.904 28.738 0.030 0.000 0.929 45 Q HN 0.248 nan 8.270 nan 0.000 0.453 46 D N 0.991 121.413 120.400 0.037 0.000 2.366 46 D HA 0.237 4.877 4.640 -0.000 0.000 0.205 46 D C 0.224 176.540 176.300 0.027 0.000 1.022 46 D CA 0.366 54.390 54.000 0.039 0.000 0.868 46 D CB 0.278 41.112 40.800 0.057 0.000 0.953 46 D HN 0.280 nan 8.370 nan 0.000 0.514 47 A N -0.109 122.721 122.820 0.017 0.000 2.425 47 A HA 0.358 4.678 4.320 -0.000 0.000 0.242 47 A C 1.307 178.898 177.584 0.012 0.000 1.077 47 A CA 0.364 52.404 52.037 0.005 0.000 0.781 47 A CB 0.797 19.796 19.000 -0.003 0.000 1.020 47 A HN 0.091 nan 8.150 nan 0.000 0.494 48 T N -0.158 114.403 114.554 0.011 0.000 3.115 48 T HA 0.401 4.751 4.350 -0.000 0.000 0.256 48 T C 0.861 175.578 174.700 0.028 0.000 0.970 48 T CA 0.842 62.955 62.100 0.022 0.000 1.010 48 T CB -0.453 68.432 68.868 0.029 0.000 1.151 48 T HN 1.285 nan 8.240 nan 0.000 0.479 49 A N 2.065 124.901 122.820 0.027 0.000 2.488 49 A HA 0.474 4.794 4.320 -0.000 0.000 0.249 49 A C 1.243 178.845 177.584 0.031 0.000 1.083 49 A CA -0.122 51.940 52.037 0.042 0.000 0.768 49 A CB -0.414 18.612 19.000 0.043 0.000 1.017 49 A HN 0.744 nan 8.150 nan 0.000 0.496 50 I N -0.145 120.447 120.570 0.038 0.000 3.728 50 I HA 0.130 4.300 4.170 -0.000 0.000 0.307 50 I C -0.001 176.132 176.117 0.027 0.000 1.276 50 I CA -0.328 60.989 61.300 0.028 0.000 1.285 50 I CB -0.212 37.804 38.000 0.026 0.000 1.038 50 I HN 0.568 nan 8.210 nan 0.000 0.445 51 D N 2.494 122.917 120.400 0.038 0.000 2.313 51 D HA 0.079 4.719 4.640 -0.000 0.000 0.247 51 D C -0.344 175.971 176.300 0.026 0.000 1.094 51 D CA -0.436 53.587 54.000 0.039 0.000 0.925 51 D CB 1.324 42.161 40.800 0.061 0.000 1.188 51 D HN 0.125 nan 8.370 nan 0.000 0.430 52 K N 1.508 121.920 120.400 0.020 0.000 2.447 52 K HA 0.146 4.466 4.320 -0.000 0.000 0.281 52 K C -2.168 174.436 176.600 0.008 0.000 1.031 52 K CA -1.020 55.268 56.287 0.003 0.000 1.019 52 K CB 0.205 32.706 32.500 0.000 0.000 0.918 52 K HN 0.304 nan 8.250 nan 0.000 0.476 53 P HA 0.052 nan 4.420 nan 0.000 0.274 53 P C -0.852 176.433 177.300 -0.025 0.000 1.237 53 P CA -0.507 62.575 63.100 -0.030 0.000 0.793 53 P CB 1.072 32.726 31.700 -0.077 0.000 0.977 54 T N 1.092 115.642 114.554 -0.007 0.000 2.829 54 T HA 0.323 4.673 4.350 -0.000 0.000 0.282 54 T C -0.854 173.877 174.700 0.051 0.000 0.990 54 T CA -0.474 61.640 62.100 0.022 0.000 1.028 54 T CB 0.048 68.943 68.868 0.046 0.000 0.951 54 T HN 0.280 nan 8.240 nan 0.000 0.460 55 Q N 5.032 124.853 119.800 0.036 0.000 2.558 55 Q HA 0.265 4.605 4.340 -0.000 0.000 0.252 55 Q C -1.927 174.142 176.000 0.116 0.000 1.015 55 Q CA -1.821 54.029 55.803 0.077 0.000 0.720 55 Q CB 1.746 30.434 28.738 -0.083 0.000 1.215 55 Q HN 0.494 nan 8.270 nan 0.000 0.500 56 P HA -0.204 nan 4.420 nan 0.000 0.223 56 P C 0.118 177.501 177.300 0.140 0.000 1.144 56 P CA 1.138 64.329 63.100 0.151 0.000 0.783 56 P CB 0.293 32.109 31.700 0.194 0.000 0.771 57 D N -1.222 119.277 120.400 0.165 0.000 3.771 57 D HA -0.266 4.374 4.640 -0.000 0.000 0.145 57 D C 1.304 177.665 176.300 0.101 0.000 0.892 57 D CA 2.821 56.904 54.000 0.140 0.000 1.080 57 D CB -1.533 39.329 40.800 0.104 0.000 0.498 57 D HN 0.227 nan 8.370 nan 0.000 0.499 58 T N -2.587 112.007 114.554 0.067 0.000 2.929 58 T HA -0.016 4.334 4.350 -0.000 0.000 0.271 58 T C 1.864 176.589 174.700 0.042 0.000 1.085 58 T CA 2.119 64.241 62.100 0.037 0.000 1.125 58 T CB -0.393 68.489 68.868 0.024 0.000 0.874 58 T HN 0.201 nan 8.240 nan 0.000 0.494 59 S N 1.101 116.847 115.700 0.077 0.000 2.522 59 S HA 0.071 4.541 4.470 -0.000 0.000 0.227 59 S C 2.148 176.849 174.600 0.168 0.000 0.986 59 S CA 0.748 59.008 58.200 0.099 0.000 0.929 59 S CB -0.156 63.102 63.200 0.097 0.000 0.769 59 S HN 0.882 nan 8.310 nan 0.000 0.529 60 S N 0.450 116.266 115.700 0.194 0.000 2.670 60 S HA 0.195 4.665 4.470 -0.000 0.000 0.241 60 S C 0.284 175.003 174.600 0.198 0.000 1.077 60 S CA -0.451 57.953 58.200 0.341 0.000 0.899 60 S CB -0.146 63.342 63.200 0.480 0.000 0.835 60 S HN 0.230 nan 8.310 nan 0.000 0.481 61 N N 3.833 122.574 118.700 0.068 0.000 3.245 61 N HA 0.286 5.026 4.740 -0.000 0.000 0.296 61 N C -0.253 175.139 175.510 -0.197 0.000 1.254 61 N CA -0.057 52.950 53.050 -0.072 0.000 1.190 61 N CB 0.035 38.493 38.487 -0.048 0.000 1.460 61 N HN 0.692 nan 8.380 nan 0.000 0.538 62 R N -1.268 119.034 120.500 -0.330 0.000 2.836 62 R HA 0.464 4.804 4.340 -0.000 0.000 0.269 62 R C -1.090 174.836 176.300 -0.624 0.000 1.010 62 R CA -0.738 55.104 56.100 -0.430 0.000 0.930 62 R CB 0.602 30.683 30.300 -0.365 0.000 1.218 62 R HN -0.211 nan 8.270 nan 0.000 0.473 63 F N 1.461 121.186 119.950 -0.375 0.000 2.504 63 F HA 0.248 4.775 4.527 -0.000 0.000 0.369 63 F C -0.401 175.175 175.800 -0.373 0.000 1.082 63 F CA 0.396 58.213 58.000 -0.305 0.000 1.216 63 F CB 0.419 39.311 39.000 -0.179 0.000 1.108 63 F HN 0.301 nan 8.300 nan 0.000 0.554 64 Y N 1.413 121.794 120.300 0.135 0.000 2.328 64 Y HA 0.338 4.888 4.550 -0.000 0.000 0.336 64 Y C 0.278 176.195 175.900 0.028 0.000 0.960 64 Y CA -1.105 57.029 58.100 0.057 0.000 1.134 64 Y CB 1.523 39.989 38.460 0.010 0.000 1.166 64 Y HN 0.378 nan 8.280 nan 0.000 0.464 65 T N 5.540 120.188 114.554 0.156 0.000 2.744 65 T HA 0.408 4.758 4.350 -0.000 0.000 0.291 65 T C 0.081 174.794 174.700 0.021 0.000 0.957 65 T CA -0.520 61.605 62.100 0.042 0.000 1.002 65 T CB 0.275 69.147 68.868 0.007 0.000 0.919 65 T HN 0.194 nan 8.240 nan 0.000 0.468 66 L N 2.333 123.524 121.223 -0.053 0.000 2.490 66 L HA 0.332 4.672 4.340 -0.000 0.000 0.245 66 L C 0.923 177.784 176.870 -0.015 0.000 1.185 66 L CA -0.254 54.556 54.840 -0.050 0.000 0.813 66 L CB 0.161 42.117 42.059 -0.172 0.000 1.233 66 L HN 0.528 nan 8.230 nan 0.000 0.489 67 D N -0.174 120.251 120.400 0.042 0.000 2.424 67 D HA 0.091 4.731 4.640 -0.000 0.000 0.244 67 D C -0.144 176.181 176.300 0.041 0.000 1.134 67 D CA 0.133 54.165 54.000 0.053 0.000 0.881 67 D CB 0.684 41.535 40.800 0.085 0.000 1.191 67 D HN 0.379 nan 8.370 nan 0.000 0.445 68 S N 1.976 117.683 115.700 0.011 0.000 2.593 68 S HA 0.208 4.678 4.470 -0.000 0.000 0.269 68 S C 0.505 175.104 174.600 -0.002 0.000 1.334 68 S CA -0.407 57.783 58.200 -0.017 0.000 1.015 68 S CB 1.031 64.218 63.200 -0.022 0.000 0.912 68 S HN 0.221 nan 8.310 nan 0.000 0.541 69 K N 1.130 121.488 120.400 -0.070 0.000 2.340 69 K HA 0.489 4.809 4.320 -0.000 0.000 0.244 69 K C -0.796 175.776 176.600 -0.045 0.000 0.973 69 K CA -0.502 55.728 56.287 -0.095 0.000 0.828 69 K CB 1.605 33.847 32.500 -0.430 0.000 1.226 69 K HN 0.569 nan 8.250 nan 0.000 0.437 70 M N 1.507 121.171 119.600 0.106 0.000 2.129 70 M HA 0.215 4.695 4.480 -0.000 0.000 0.348 70 M C -0.894 175.647 176.300 0.402 0.000 1.116 70 M CA -0.759 54.656 55.300 0.191 0.000 1.022 70 M CB 1.096 33.799 32.600 0.172 0.000 1.599 70 M HN 0.427 nan 8.290 nan 0.000 0.449 71 W N 6.301 127.695 121.300 0.158 0.000 2.335 71 W HA 0.420 5.080 4.660 -0.000 0.000 0.307 71 W C -0.935 175.722 176.519 0.229 0.000 1.117 71 W CA -0.846 56.684 57.345 0.309 0.000 1.228 71 W CB 0.507 30.096 29.460 0.216 0.000 1.240 71 W HN 0.736 nan 8.180 nan 0.000 0.468 72 N N 1.133 120.150 118.700 0.528 0.000 2.629 72 N HA 0.336 5.076 4.740 -0.000 0.000 0.279 72 N C 0.553 176.172 175.510 0.182 0.000 1.344 72 N CA -0.142 53.016 53.050 0.181 0.000 0.789 72 N CB 0.997 39.581 38.487 0.162 0.000 1.508 72 N HN 0.122 nan 8.380 nan 0.000 0.516 73 S N -1.939 113.802 115.700 0.068 0.000 2.462 73 S HA -0.225 4.245 4.470 -0.000 0.000 0.243 73 S C 1.201 175.876 174.600 0.125 0.000 1.003 73 S CA 1.618 59.864 58.200 0.077 0.000 0.970 73 S CB -1.303 61.915 63.200 0.030 0.000 0.762 73 S HN 0.882 nan 8.310 nan 0.000 0.510 74 T N -2.159 112.474 114.554 0.132 0.000 3.044 74 T HA 0.331 4.681 4.350 -0.000 0.000 0.260 74 T C 0.365 175.117 174.700 0.088 0.000 1.019 74 T CA -0.287 61.872 62.100 0.097 0.000 0.921 74 T CB -0.150 68.755 68.868 0.061 0.000 1.053 74 T HN 0.190 nan 8.240 nan 0.000 0.533 75 S N 2.136 117.932 115.700 0.160 0.000 2.563 75 S HA 0.149 4.619 4.470 -0.000 0.000 0.294 75 S C 0.941 175.459 174.600 -0.137 0.000 1.279 75 S CA -0.214 57.986 58.200 0.001 0.000 1.069 75 S CB 0.825 64.125 63.200 0.166 0.000 0.828 75 S HN 0.453 nan 8.310 nan 0.000 0.497 76 K N 1.510 121.738 120.400 -0.287 0.000 2.361 76 K HA 0.292 4.612 4.320 -0.000 0.000 0.194 76 K C 0.996 177.417 176.600 -0.298 0.000 1.032 76 K CA 0.278 56.447 56.287 -0.196 0.000 1.048 76 K CB 0.401 32.842 32.500 -0.098 0.000 0.842 76 K HN 0.874 nan 8.250 nan 0.000 0.526 77 G N 0.394 108.726 108.800 -0.780 0.000 2.353 77 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.424 77 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.424 77 G C -2.018 172.303 174.900 -0.965 0.000 1.320 77 G CA -1.071 43.594 45.100 -0.725 0.000 0.995 77 G HN 0.060 nan 8.290 nan 0.000 0.580 78 W N -0.363 120.894 121.300 -0.071 0.000 3.167 78 W HA 0.678 5.338 4.660 -0.000 0.000 0.324 78 W C -0.690 175.673 176.519 -0.259 0.000 1.230 78 W CA -1.174 55.957 57.345 -0.358 0.000 1.184 78 W CB 1.967 31.139 29.460 -0.481 0.000 1.414 78 W HN 1.009 nan 8.180 nan 0.000 0.551 79 W N 0.939 121.990 121.300 -0.414 0.000 3.167 79 W HA 0.682 5.342 4.660 -0.000 0.000 0.324 79 W C -1.818 174.447 176.519 -0.424 0.000 1.230 79 W CA -1.530 55.669 57.345 -0.244 0.000 1.184 79 W CB 1.284 30.634 29.460 -0.184 0.000 1.414 79 W HN 0.402 nan 8.180 nan 0.000 0.551 80 W N 1.467 123.027 121.300 0.434 0.000 3.031 80 W HA 0.488 5.148 4.660 0.000 0.000 0.337 80 W C -0.786 175.896 176.519 0.272 0.000 1.187 80 W CA -1.115 56.400 57.345 0.284 0.000 1.166 80 W CB 2.956 32.471 29.460 0.091 0.000 1.437 80 W HN 0.146 nan 8.180 nan 0.000 0.551 81 K N 1.816 122.461 120.400 0.408 0.000 2.371 81 K HA 0.660 4.980 4.320 -0.000 0.000 0.251 81 K C -0.903 175.769 176.600 0.118 0.000 0.934 81 K CA -0.844 55.558 56.287 0.192 0.000 0.798 81 K CB 2.585 35.121 32.500 0.060 0.000 1.204 81 K HN 0.244 nan 8.250 nan 0.000 0.427 82 L N 3.577 124.842 121.223 0.070 0.000 2.334 82 L HA 0.418 4.758 4.340 -0.000 0.000 0.276 82 L C -1.599 175.354 176.870 0.138 0.000 1.014 82 L CA -1.906 52.949 54.840 0.025 0.000 0.815 82 L CB 2.031 43.938 42.059 -0.252 0.000 1.268 82 L HN 0.499 nan 8.230 nan 0.000 0.428 83 P HA -0.055 nan 4.420 nan 0.000 0.249 83 P C 0.614 178.051 177.300 0.227 0.000 1.229 83 P CA 0.368 63.644 63.100 0.293 0.000 0.788 83 P CB 0.364 32.353 31.700 0.481 0.000 1.072 84 D N 1.988 122.489 120.400 0.168 0.000 2.157 84 D HA -0.239 4.401 4.640 -0.000 0.000 0.191 84 D C 2.065 178.484 176.300 0.198 0.000 1.004 84 D CA 2.146 56.261 54.000 0.192 0.000 0.854 84 D CB -0.602 40.251 40.800 0.088 0.000 0.936 84 D HN 0.064 nan 8.370 nan 0.000 0.446 85 A N -0.360 122.559 122.820 0.165 0.000 2.032 85 A HA -0.091 4.229 4.320 -0.000 0.000 0.221 85 A C 2.112 179.761 177.584 0.107 0.000 1.165 85 A CA 1.221 53.354 52.037 0.159 0.000 0.645 85 A CB -0.558 18.515 19.000 0.122 0.000 0.807 85 A HN 0.451 nan 8.150 nan 0.000 0.453 86 L N -0.589 120.710 121.223 0.126 0.000 2.700 86 L HA 0.062 4.402 4.340 -0.000 0.000 0.234 86 L C 1.927 178.929 176.870 0.221 0.000 1.156 86 L CA 0.411 55.319 54.840 0.114 0.000 0.946 86 L CB -0.107 42.016 42.059 0.107 0.000 1.216 86 L HN 0.523 nan 8.230 nan 0.000 0.493 87 K N -0.490 120.066 120.400 0.260 0.000 2.281 87 K HA -0.217 4.103 4.320 -0.000 0.000 0.203 87 K C 0.741 177.539 176.600 0.331 0.000 1.046 87 K CA 1.814 58.328 56.287 0.378 0.000 0.938 87 K CB -0.066 32.738 32.500 0.505 0.000 0.737 87 K HN 0.094 nan 8.250 nan 0.000 0.458 88 D N 0.122 120.622 120.400 0.166 0.000 2.593 88 D HA 0.124 4.764 4.640 -0.000 0.000 0.241 88 D C -0.644 175.657 176.300 0.003 0.000 1.257 88 D CA -0.221 53.831 54.000 0.087 0.000 0.828 88 D CB 0.335 41.171 40.800 0.061 0.000 1.049 88 D HN 0.031 nan 8.370 nan 0.000 0.490 89 M N 0.794 120.341 119.600 -0.089 0.000 2.080 89 M HA 0.381 4.861 4.480 -0.000 0.000 0.350 89 M C 1.246 177.351 176.300 -0.325 0.000 1.143 89 M CA -0.369 54.697 55.300 -0.390 0.000 1.064 89 M CB 0.317 32.314 32.600 -1.005 0.000 1.429 89 M HN 0.165 nan 8.290 nan 0.000 0.418 90 G N 4.049 112.827 108.800 -0.036 0.000 2.596 90 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.334 90 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.334 90 G C 1.081 176.069 174.900 0.147 0.000 1.351 90 G CA -0.009 45.168 45.100 0.129 0.000 0.965 90 G HN 0.581 nan 8.290 nan 0.000 0.533 91 I N -0.287 120.411 120.570 0.212 0.000 2.264 91 I HA -0.121 4.049 4.170 -0.000 0.000 0.248 91 I C 2.553 178.759 176.117 0.148 0.000 1.111 91 I CA 2.235 63.632 61.300 0.162 0.000 1.382 91 I CB -1.318 36.781 38.000 0.165 0.000 1.060 91 I HN 0.474 nan 8.210 nan 0.000 0.418 92 F N 1.996 122.026 119.950 0.133 0.000 2.069 92 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 92 F C 2.489 178.310 175.800 0.035 0.000 1.113 92 F CA 1.923 60.004 58.000 0.134 0.000 1.214 92 F CB -0.758 38.394 39.000 0.254 0.000 0.978 92 F HN 0.071 nan 8.300 nan 0.000 0.474 93 G N -0.072 108.811 108.800 0.138 0.000 2.446 93 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 93 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 93 G C 1.545 176.522 174.900 0.127 0.000 1.168 93 G CA 0.916 46.089 45.100 0.121 0.000 0.771 93 G HN 0.340 nan 8.290 nan 0.000 0.551 94 E N 1.118 121.387 120.200 0.115 0.000 2.058 94 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 94 E C 2.378 179.069 176.600 0.152 0.000 0.997 94 E CA 0.760 57.283 56.400 0.205 0.000 0.801 94 E CB -0.461 29.346 29.700 0.178 0.000 0.746 94 E HN 0.407 nan 8.360 nan 0.000 0.450 95 N N 0.857 119.427 118.700 -0.216 0.000 2.223 95 N HA -0.115 4.625 4.740 -0.000 0.000 0.185 95 N C 1.999 177.167 175.510 -0.570 0.000 1.016 95 N CA 1.349 54.040 53.050 -0.599 0.000 0.863 95 N CB -0.171 37.309 38.487 -1.677 0.000 0.983 95 N HN 0.360 nan 8.380 nan 0.000 0.429 96 M N -2.278 117.018 119.600 -0.505 0.000 2.557 96 M HA 0.069 4.549 4.480 -0.000 0.000 0.259 96 M C 0.698 176.756 176.300 -0.402 0.000 1.086 96 M CA 1.276 56.370 55.300 -0.343 0.000 1.096 96 M CB -0.266 32.068 32.600 -0.443 0.000 1.424 96 M HN -0.127 nan 8.290 nan 0.000 0.488 97 F N -1.202 118.745 119.950 -0.005 0.000 2.678 97 F HA 0.216 4.743 4.527 0.000 0.000 0.291 97 F C 1.417 177.152 175.800 -0.109 0.000 1.123 97 F CA 0.179 58.149 58.000 -0.050 0.000 1.395 97 F CB -0.138 38.784 39.000 -0.130 0.000 1.121 97 F HN -0.042 nan 8.300 nan 0.000 0.592 98 Y N -1.002 119.346 120.300 0.079 0.000 2.519 98 Y HA 0.032 4.582 4.550 -0.000 0.000 0.287 98 Y C 0.385 176.139 175.900 -0.243 0.000 1.128 98 Y CA 0.533 58.575 58.100 -0.098 0.000 1.282 98 Y CB -0.412 37.922 38.460 -0.210 0.000 1.027 98 Y HN -0.036 nan 8.280 nan 0.000 0.551 99 H N -2.662 116.507 119.070 0.164 0.000 2.621 99 H HA 0.162 4.718 4.556 -0.000 0.000 0.360 99 H C 0.372 175.824 175.328 0.206 0.000 1.163 99 H CA -0.916 55.239 56.048 0.179 0.000 1.194 99 H CB 0.959 30.832 29.762 0.185 0.000 1.649 99 H HN -0.081 nan 8.280 nan 0.000 0.532 100 F N 1.045 121.110 119.950 0.192 0.000 2.187 100 F HA 0.208 4.735 4.527 -0.000 0.000 0.295 100 F C -0.350 175.525 175.800 0.124 0.000 1.091 100 F CA 0.887 58.959 58.000 0.121 0.000 1.308 100 F CB 0.049 39.103 39.000 0.090 0.000 1.030 100 F HN 0.266 nan 8.300 nan 0.000 0.487 101 L N 0.195 121.335 121.223 -0.137 0.000 2.334 101 L HA 0.698 5.038 4.340 -0.000 0.000 0.273 101 L C 0.179 176.983 176.870 -0.111 0.000 1.013 101 L CA -0.545 54.116 54.840 -0.300 0.000 0.816 101 L CB 1.523 43.389 42.059 -0.321 0.000 1.278 101 L HN 0.116 nan 8.230 nan 0.000 0.431 102 G N 1.307 109.983 108.800 -0.207 0.000 2.672 102 G HA2 0.750 4.710 3.960 -0.000 0.000 0.292 102 G HA3 0.750 4.710 3.960 -0.000 0.000 0.292 102 G C -1.918 172.712 174.900 -0.449 0.000 1.375 102 G CA -0.583 44.287 45.100 -0.382 0.000 0.890 102 G HN 0.532 nan 8.290 nan 0.000 0.476 103 R N -0.372 119.743 120.500 -0.641 0.000 2.536 103 R HA 0.616 4.956 4.340 -0.000 0.000 0.269 103 R C -1.724 174.252 176.300 -0.541 0.000 1.113 103 R CA -0.442 55.237 56.100 -0.700 0.000 0.948 103 R CB 1.871 31.659 30.300 -0.854 0.000 1.237 103 R HN 0.865 nan 8.270 nan 0.000 0.441 104 S N 1.831 117.325 115.700 -0.344 0.000 2.552 104 S HA 0.706 5.176 4.470 -0.000 0.000 0.272 104 S C -1.095 173.232 174.600 -0.455 0.000 1.150 104 S CA -0.146 57.837 58.200 -0.361 0.000 0.849 104 S CB 1.615 64.673 63.200 -0.236 0.000 1.113 104 S HN 0.810 nan 8.310 nan 0.000 0.458 105 G N 0.882 109.328 108.800 -0.590 0.000 2.820 105 G HA2 0.797 4.757 3.960 -0.000 0.000 0.291 105 G HA3 0.797 4.757 3.960 -0.000 0.000 0.291 105 G C -2.030 172.331 174.900 -0.898 0.000 1.323 105 G CA -0.559 44.198 45.100 -0.571 0.000 1.055 105 G HN 0.599 nan 8.290 nan 0.000 0.520 106 Y N -2.104 118.008 120.300 -0.313 0.000 2.609 106 Y HA 0.528 5.078 4.550 0.000 0.000 0.336 106 Y C -0.097 175.565 175.900 -0.397 0.000 1.129 106 Y CA -0.867 57.023 58.100 -0.351 0.000 1.040 106 Y CB 2.244 40.505 38.460 -0.331 0.000 1.310 106 Y HN 0.439 nan 8.280 nan 0.000 0.460 107 T N 2.325 116.776 114.554 -0.172 0.000 2.809 107 T HA 0.522 4.872 4.350 -0.000 0.000 0.296 107 T C -1.080 173.601 174.700 -0.032 0.000 1.015 107 T CA -0.545 61.453 62.100 -0.171 0.000 0.954 107 T CB 0.511 69.248 68.868 -0.219 0.000 0.950 107 T HN 0.330 nan 8.240 nan 0.000 0.450 108 V N 4.332 124.216 119.914 -0.050 0.000 2.350 108 V HA 0.342 4.462 4.120 -0.000 0.000 0.276 108 V C -0.362 175.760 176.094 0.046 0.000 1.028 108 V CA -0.732 61.544 62.300 -0.039 0.000 0.860 108 V CB 0.797 32.517 31.823 -0.171 0.000 0.990 108 V HN 0.846 nan 8.190 nan 0.000 0.453 109 H N 3.901 122.959 119.070 -0.019 0.000 2.685 109 H HA 0.601 5.157 4.556 -0.000 0.000 0.307 109 H C -0.869 174.371 175.328 -0.147 0.000 1.017 109 H CA -0.363 55.634 56.048 -0.085 0.000 1.237 109 H CB 1.396 31.069 29.762 -0.149 0.000 1.409 109 H HN 0.435 nan 8.280 nan 0.000 0.488 110 V N 5.805 125.456 119.914 -0.437 0.000 2.465 110 V HA 0.252 4.372 4.120 -0.000 0.000 0.279 110 V C -0.177 175.653 176.094 -0.439 0.000 1.045 110 V CA -0.447 61.634 62.300 -0.365 0.000 0.938 110 V CB 1.364 33.035 31.823 -0.252 0.000 0.986 110 V HN 0.794 nan 8.190 nan 0.000 0.467 111 Q N 3.118 122.741 119.800 -0.295 0.000 2.333 111 Q HA 0.692 5.032 4.340 -0.000 0.000 0.267 111 Q C -0.894 175.040 176.000 -0.111 0.000 1.012 111 Q CA -0.322 55.358 55.803 -0.205 0.000 0.824 111 Q CB 2.285 30.944 28.738 -0.132 0.000 1.290 111 Q HN 0.766 nan 8.270 nan 0.000 0.449 112 C N 4.179 123.446 119.300 -0.055 0.000 2.928 112 C HA 0.452 4.912 4.460 -0.000 0.000 0.396 112 C C -1.698 173.315 174.990 0.039 0.000 1.052 112 C CA -0.603 58.429 59.018 0.023 0.000 1.251 112 C CB 0.168 27.969 27.740 0.101 0.000 1.684 112 C HN 1.024 nan 8.230 nan 0.000 0.501 113 N N 4.381 123.087 118.700 0.010 0.000 2.335 113 N HA 0.842 5.582 4.740 -0.000 0.000 0.304 113 N C -0.176 175.288 175.510 -0.077 0.000 1.135 113 N CA -0.034 53.006 53.050 -0.016 0.000 0.817 113 N CB 2.456 40.929 38.487 -0.023 0.000 1.294 113 N HN 0.767 nan 8.380 nan 0.000 0.497 114 A N 0.970 123.710 122.820 -0.133 0.000 2.497 114 A HA 0.696 5.016 4.320 -0.000 0.000 0.186 114 A C -0.407 177.022 177.584 -0.258 0.000 1.242 114 A CA 0.456 52.271 52.037 -0.370 0.000 1.625 114 A CB -0.060 18.632 19.000 -0.514 0.000 2.054 114 A HN 1.021 nan 8.150 nan 0.000 0.753 115 S N -1.444 114.169 115.700 -0.145 0.000 2.656 115 S HA 0.469 4.939 4.470 -0.000 0.000 0.273 115 S C -0.531 174.183 174.600 0.190 0.000 1.168 115 S CA -0.141 58.131 58.200 0.120 0.000 0.817 115 S CB 1.120 64.499 63.200 0.298 0.000 1.146 115 S HN 0.407 nan 8.310 nan 0.000 0.475 116 K N -0.239 120.280 120.400 0.199 0.000 2.589 116 K HA 0.193 4.513 4.320 -0.000 0.000 0.192 116 K C -0.441 176.007 176.600 -0.254 0.000 1.029 116 K CA 0.759 57.042 56.287 -0.008 0.000 1.031 116 K CB -0.394 32.071 32.500 -0.059 0.000 0.821 116 K HN 0.554 nan 8.250 nan 0.000 0.502 117 F N -1.174 118.836 119.950 0.100 0.000 2.724 117 F HA 0.210 4.737 4.527 -0.000 0.000 0.310 117 F C 0.188 175.986 175.800 -0.004 0.000 1.107 117 F CA -0.568 57.457 58.000 0.042 0.000 1.218 117 F CB 0.271 39.278 39.000 0.013 0.000 1.042 117 F HN -0.071 nan 8.300 nan 0.000 0.540 118 H N 0.456 119.566 119.070 0.067 0.000 2.595 118 H HA 0.640 5.196 4.556 -0.000 0.000 0.346 118 H C -0.330 174.983 175.328 -0.025 0.000 1.181 118 H CA -0.674 55.377 56.048 0.005 0.000 1.242 118 H CB 1.297 31.045 29.762 -0.024 0.000 1.652 118 H HN 0.117 nan 8.280 nan 0.000 0.548 119 Q N 0.567 120.412 119.800 0.074 0.000 2.377 119 Q HA 0.708 5.048 4.340 -0.000 0.000 0.279 119 Q C -1.141 174.885 176.000 0.044 0.000 1.049 119 Q CA -1.355 54.478 55.803 0.050 0.000 0.825 119 Q CB 3.081 31.831 28.738 0.020 0.000 1.401 119 Q HN 0.881 nan 8.270 nan 0.000 0.404 120 G N 0.605 109.485 108.800 0.133 0.000 2.361 120 G HA2 0.472 4.432 3.960 -0.000 0.000 0.299 120 G HA3 0.472 4.432 3.960 -0.000 0.000 0.299 120 G C -1.509 173.661 174.900 0.450 0.000 1.544 120 G CA -0.511 44.762 45.100 0.289 0.000 0.860 120 G HN 0.561 nan 8.290 nan 0.000 0.610 121 T N 1.005 115.866 114.554 0.511 0.000 2.991 121 T HA 0.599 4.949 4.350 -0.000 0.000 0.303 121 T C -0.382 174.490 174.700 0.288 0.000 1.015 121 T CA -0.485 61.828 62.100 0.355 0.000 1.007 121 T CB 1.342 70.330 68.868 0.200 0.000 1.034 121 T HN 0.528 nan 8.240 nan 0.000 0.446 122 L N 3.276 124.622 121.223 0.206 0.000 2.322 122 L HA 0.591 4.931 4.340 -0.000 0.000 0.281 122 L C -0.669 176.319 176.870 0.196 0.000 1.014 122 L CA -1.195 53.682 54.840 0.061 0.000 0.815 122 L CB 1.541 43.513 42.059 -0.145 0.000 1.247 122 L HN 0.398 nan 8.230 nan 0.000 0.421 123 L N 5.173 126.474 121.223 0.130 0.000 2.260 123 L HA 0.420 4.760 4.340 -0.000 0.000 0.289 123 L C -0.534 176.290 176.870 -0.076 0.000 1.057 123 L CA -0.030 54.751 54.840 -0.099 0.000 0.811 123 L CB 1.294 43.310 42.059 -0.071 0.000 1.184 123 L HN 0.264 nan 8.230 nan 0.000 0.429 124 V N 6.473 126.315 119.914 -0.120 0.000 2.347 124 V HA 0.558 4.678 4.120 -0.000 0.000 0.280 124 V C -0.172 175.901 176.094 -0.036 0.000 1.021 124 V CA -0.504 61.770 62.300 -0.045 0.000 0.847 124 V CB 1.421 33.208 31.823 -0.060 0.000 0.990 124 V HN 0.572 nan 8.190 nan 0.000 0.444 125 V N 5.466 125.386 119.914 0.010 0.000 2.823 125 V HA 0.580 4.700 4.120 -0.000 0.000 0.312 125 V C -0.272 175.824 176.094 0.003 0.000 1.072 125 V CA -0.756 61.559 62.300 0.026 0.000 0.937 125 V CB 2.377 34.224 31.823 0.041 0.000 1.013 125 V HN 0.686 nan 8.190 nan 0.000 0.430 126 M N 4.780 124.373 119.600 -0.012 0.000 2.043 126 M HA 0.563 5.043 4.480 -0.000 0.000 0.322 126 M C -0.931 175.423 176.300 0.090 0.000 0.962 126 M CA -0.152 55.140 55.300 -0.013 0.000 0.927 126 M CB 1.158 33.605 32.600 -0.255 0.000 1.466 126 M HN 0.480 nan 8.290 nan 0.000 0.412 127 I N 6.544 127.085 120.570 -0.049 0.000 2.354 127 I HA 0.393 4.563 4.170 -0.000 0.000 0.292 127 I C -2.017 173.936 176.117 -0.273 0.000 0.989 127 I CA -1.774 59.209 61.300 -0.529 0.000 1.188 127 I CB 2.000 39.468 38.000 -0.887 0.000 1.342 127 I HN 0.305 nan 8.210 nan 0.000 0.457 128 P HA 0.132 nan 4.420 nan 0.000 0.288 128 P C -0.729 176.352 177.300 -0.366 0.000 1.267 128 P CA -0.049 62.653 63.100 -0.663 0.000 0.815 128 P CB 0.968 32.221 31.700 -0.745 0.000 0.989 129 E N 0.176 120.205 120.200 -0.284 0.000 2.210 129 E HA -0.262 4.088 4.350 -0.000 0.000 0.201 129 E C -0.134 176.436 176.600 -0.050 0.000 1.339 129 E CA 0.824 57.158 56.400 -0.110 0.000 0.699 129 E CB -2.534 27.116 29.700 -0.083 0.000 1.126 129 E HN 0.694 nan 8.360 nan 0.000 0.355 130 H N 0.993 119.948 119.070 -0.192 0.000 3.092 130 H HA 0.148 4.704 4.556 -0.000 0.000 0.263 130 H C 0.541 175.766 175.328 -0.173 0.000 1.611 130 H CA -0.184 55.747 56.048 -0.195 0.000 1.457 130 H CB 0.321 29.941 29.762 -0.237 0.000 1.731 130 H HN 0.208 nan 8.280 nan 0.000 0.532 131 Q N 5.961 125.703 119.800 -0.098 0.000 2.348 131 Q HA 0.115 4.455 4.340 -0.000 0.000 0.251 131 Q C -0.298 175.559 176.000 -0.239 0.000 1.113 131 Q CA -0.515 55.196 55.803 -0.153 0.000 0.902 131 Q CB 0.314 29.009 28.738 -0.073 0.000 1.333 131 Q HN 0.685 nan 8.270 nan 0.000 0.457 132 L N 2.315 123.324 121.223 -0.357 0.000 2.482 132 L HA 0.300 4.640 4.340 -0.000 0.000 0.273 132 L C 0.349 177.118 176.870 -0.168 0.000 1.228 132 L CA -0.278 54.354 54.840 -0.346 0.000 0.827 132 L CB 0.417 42.231 42.059 -0.408 0.000 1.099 132 L HN 0.653 nan 8.230 nan 0.000 0.494 133 A N 1.127 123.876 122.820 -0.118 0.000 2.313 133 A HA 0.807 5.127 4.320 -0.000 0.000 0.323 133 A C -0.234 177.323 177.584 -0.046 0.000 1.133 133 A CA -0.393 51.603 52.037 -0.069 0.000 0.847 133 A CB 1.646 20.609 19.000 -0.061 0.000 1.308 133 A HN 0.723 nan 8.150 nan 0.000 0.475 134 T N -2.163 112.369 114.554 -0.035 0.000 2.932 134 T HA 0.689 5.039 4.350 -0.000 0.000 0.289 134 T C -0.743 173.943 174.700 -0.023 0.000 1.039 134 T CA -0.654 61.429 62.100 -0.028 0.000 1.024 134 T CB 1.265 70.118 68.868 -0.026 0.000 1.090 134 T HN 0.733 nan 8.240 nan 0.000 0.496 135 V N 2.598 122.502 119.914 -0.016 0.000 2.448 135 V HA 0.429 4.549 4.120 -0.000 0.000 0.295 135 V C -0.071 176.020 176.094 -0.006 0.000 1.025 135 V CA -1.078 61.216 62.300 -0.010 0.000 0.859 135 V CB 0.969 32.793 31.823 0.001 0.000 0.988 135 V HN 1.068 nan 8.190 nan 0.000 0.431 136 N N 3.596 122.294 118.700 -0.004 0.000 2.727 136 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 136 N C 0.251 175.760 175.510 -0.002 0.000 1.048 136 N CA 0.971 54.021 53.050 -0.000 0.000 0.714 136 N CB -0.625 37.866 38.487 0.006 0.000 0.959 136 N HN 0.851 nan 8.380 nan 0.000 0.544 137 K N -0.347 120.050 120.400 -0.005 0.000 2.706 137 K HA 0.312 4.632 4.320 -0.000 0.000 0.203 137 K C 1.222 177.821 176.600 -0.003 0.000 1.102 137 K CA 0.222 56.507 56.287 -0.005 0.000 1.058 137 K CB 0.783 33.277 32.500 -0.009 0.000 0.779 137 K HN 0.362 nan 8.250 nan 0.000 0.483 138 G N 2.941 111.739 108.800 -0.003 0.000 2.596 138 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.295 138 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.295 138 G C 0.222 175.120 174.900 -0.003 0.000 1.240 138 G CA 0.631 45.730 45.100 -0.002 0.000 0.985 138 G HN 0.540 nan 8.290 nan 0.000 0.555 139 N N 0.108 118.807 118.700 -0.000 0.000 2.322 139 N HA 0.291 5.031 4.740 -0.000 0.000 0.216 139 N C 0.339 175.851 175.510 0.005 0.000 1.144 139 N CA 0.572 53.622 53.050 0.000 0.000 0.830 139 N CB 0.366 38.854 38.487 0.001 0.000 1.034 139 N HN 0.609 nan 8.380 nan 0.000 0.484 140 V N 1.417 121.334 119.914 0.006 0.000 2.488 140 V HA 0.137 4.257 4.120 -0.000 0.000 0.277 140 V C 0.037 176.137 176.094 0.012 0.000 1.046 140 V CA -0.507 61.801 62.300 0.013 0.000 0.986 140 V CB 0.373 32.204 31.823 0.013 0.000 0.989 140 V HN 0.338 nan 8.190 nan 0.000 0.475 141 N N 2.483 121.197 118.700 0.023 0.000 2.485 141 N HA 0.576 5.316 4.740 -0.000 0.000 0.280 141 N C 0.060 175.597 175.510 0.044 0.000 1.205 141 N CA -0.441 52.622 53.050 0.022 0.000 0.959 141 N CB 1.416 39.916 38.487 0.022 0.000 1.206 141 N HN 0.744 nan 8.380 nan 0.000 0.545 142 A N 0.103 122.945 122.820 0.037 0.000 2.548 142 A HA 0.389 4.709 4.320 -0.000 0.000 0.247 142 A C 0.952 178.639 177.584 0.171 0.000 1.067 142 A CA 0.066 52.150 52.037 0.078 0.000 0.757 142 A CB -0.766 18.255 19.000 0.034 0.000 0.996 142 A HN 0.598 nan 8.150 nan 0.000 0.504 143 G N 0.778 109.763 108.800 0.308 0.000 2.491 143 G HA2 0.263 4.223 3.960 -0.000 0.000 0.242 143 G HA3 0.263 4.223 3.960 -0.000 0.000 0.242 143 G C 0.554 175.640 174.900 0.310 0.000 1.266 143 G CA 0.045 45.349 45.100 0.339 0.000 0.844 143 G HN 0.841 nan 8.290 nan 0.000 0.571 144 Y N 1.375 121.759 120.300 0.140 0.000 2.139 144 Y HA -0.295 4.255 4.550 -0.000 0.000 0.282 144 Y C 2.755 178.754 175.900 0.165 0.000 1.179 144 Y CA 2.645 60.834 58.100 0.148 0.000 1.161 144 Y CB 0.059 38.518 38.460 -0.002 0.000 0.970 144 Y HN 0.620 nan 8.280 nan 0.000 0.511 145 K N -0.936 119.570 120.400 0.177 0.000 2.063 145 K HA -0.257 4.063 4.320 -0.000 0.000 0.208 145 K C 1.762 178.269 176.600 -0.156 0.000 1.048 145 K CA 2.107 58.360 56.287 -0.057 0.000 0.928 145 K CB -0.574 31.721 32.500 -0.341 0.000 0.713 145 K HN 0.437 nan 8.250 nan 0.000 0.442 146 Y N 0.487 120.870 120.300 0.138 0.000 2.439 146 Y HA -0.081 4.469 4.550 -0.000 0.000 0.292 146 Y C 2.174 178.182 175.900 0.179 0.000 1.130 146 Y CA 1.382 59.554 58.100 0.121 0.000 1.254 146 Y CB -0.200 38.324 38.460 0.105 0.000 1.000 146 Y HN 0.234 nan 8.280 nan 0.000 0.554 147 T N -3.999 110.694 114.554 0.231 0.000 3.186 147 T HA 0.150 4.500 4.350 -0.000 0.000 0.257 147 T C -0.147 174.417 174.700 -0.226 0.000 1.029 147 T CA 0.000 62.151 62.100 0.084 0.000 0.916 147 T CB -0.583 68.228 68.868 -0.095 0.000 1.041 147 T HN 0.281 nan 8.240 nan 0.000 0.562 148 H N 1.272 120.325 119.070 -0.029 0.000 2.716 148 H HA 0.305 4.861 4.556 -0.000 0.000 0.230 148 H C -1.917 173.426 175.328 0.026 0.000 1.401 148 H CA -1.558 54.460 56.048 -0.050 0.000 1.168 148 H CB 1.064 30.683 29.762 -0.239 0.000 1.935 148 H HN 0.170 nan 8.280 nan 0.000 0.538 149 P HA 0.025 nan 4.420 nan 0.000 0.226 149 P C 1.023 178.362 177.300 0.065 0.000 1.153 149 P CA 1.435 64.547 63.100 0.021 0.000 0.777 149 P CB 0.845 32.468 31.700 -0.128 0.000 0.794 150 G N 1.981 110.859 108.800 0.128 0.000 2.584 150 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.229 150 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.229 150 G C 0.803 175.828 174.900 0.209 0.000 1.320 150 G CA 0.307 45.503 45.100 0.160 0.000 0.891 150 G HN 0.345 nan 8.290 nan 0.000 0.573 151 E N -0.048 120.264 120.200 0.187 0.000 2.267 151 E HA 0.073 4.423 4.350 -0.000 0.000 0.197 151 E C 2.491 179.293 176.600 0.337 0.000 0.998 151 E CA 1.912 58.446 56.400 0.224 0.000 0.830 151 E CB -0.245 29.526 29.700 0.119 0.000 0.751 151 E HN 1.282 nan 8.360 nan 0.000 0.491 152 A N 1.744 124.684 122.820 0.200 0.000 2.015 152 A HA 0.196 4.516 4.320 -0.000 0.000 0.219 152 A C 1.560 179.140 177.584 -0.007 0.000 1.163 152 A CA 1.126 53.240 52.037 0.127 0.000 0.646 152 A CB -1.018 18.002 19.000 0.034 0.000 0.806 152 A HN 0.535 nan 8.150 nan 0.000 0.448 153 G N -1.030 107.690 108.800 -0.135 0.000 2.641 153 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.254 153 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.254 153 G C -0.127 174.303 174.900 -0.784 0.000 1.315 153 G CA 0.321 44.968 45.100 -0.756 0.000 0.907 153 G HN 1.218 nan 8.290 nan 0.000 0.572 154 R N 0.467 120.237 120.500 -1.216 0.000 2.534 154 R HA 0.598 4.938 4.340 -0.000 0.000 0.301 154 R C -0.571 175.218 176.300 -0.851 0.000 0.961 154 R CA -0.354 55.061 56.100 -1.142 0.000 0.871 154 R CB 1.203 30.298 30.300 -2.007 0.000 1.170 154 R HN 0.580 nan 8.270 nan 0.000 0.446 155 E N 3.594 123.497 120.200 -0.496 0.000 2.046 155 E HA 0.204 4.554 4.350 -0.000 0.000 0.279 155 E C -0.499 175.868 176.600 -0.388 0.000 0.989 155 E CA -0.770 55.403 56.400 -0.378 0.000 0.798 155 E CB 1.493 31.097 29.700 -0.160 0.000 1.086 155 E HN 0.380 nan 8.360 nan 0.000 0.399 156 V N 2.819 122.467 119.914 -0.444 0.000 2.599 156 V HA 0.100 4.220 4.120 -0.000 0.000 0.300 156 V C 1.366 177.359 176.094 -0.168 0.000 1.034 156 V CA 1.411 63.573 62.300 -0.230 0.000 1.115 156 V CB 0.634 32.405 31.823 -0.087 0.000 0.934 156 V HN 1.084 nan 8.190 nan 0.000 0.485 157 G N 3.573 112.328 108.800 -0.076 0.000 2.132 157 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.234 157 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.234 157 G C 0.539 175.408 174.900 -0.051 0.000 0.989 157 G CA 0.892 45.964 45.100 -0.047 0.000 0.676 157 G HN 1.120 nan 8.290 nan 0.000 0.522 158 T N -3.770 110.743 114.554 -0.068 0.000 3.138 158 T HA 0.286 4.636 4.350 -0.000 0.000 0.245 158 T C 0.817 175.495 174.700 -0.037 0.000 0.982 158 T CA 0.635 62.705 62.100 -0.049 0.000 1.134 158 T CB 0.098 68.931 68.868 -0.058 0.000 1.032 158 T HN 0.209 nan 8.240 nan 0.000 0.442 159 Q N 2.199 121.969 119.800 -0.051 0.000 2.398 159 Q HA 0.119 4.459 4.340 -0.000 0.000 0.329 159 Q C -0.348 175.639 176.000 -0.021 0.000 1.079 159 Q CA 0.220 56.004 55.803 -0.032 0.000 1.041 159 Q CB 0.317 29.029 28.738 -0.043 0.000 1.084 159 Q HN 0.364 nan 8.270 nan 0.000 0.386 160 V N 4.646 124.557 119.914 -0.006 0.000 2.381 160 V HA -0.042 4.078 4.120 -0.000 0.000 0.257 160 V C 0.820 176.907 176.094 -0.013 0.000 1.057 160 V CA 0.103 62.401 62.300 -0.003 0.000 1.013 160 V CB -0.321 31.507 31.823 0.008 0.000 1.069 160 V HN 0.672 nan 8.190 nan 0.000 0.484 161 E N 4.162 124.345 120.200 -0.028 0.000 2.892 161 E HA -0.136 4.214 4.350 -0.000 0.000 0.273 161 E C 0.217 176.788 176.600 -0.048 0.000 0.921 161 E CA 0.698 57.067 56.400 -0.051 0.000 0.968 161 E CB 0.256 29.935 29.700 -0.036 0.000 0.941 161 E HN 0.702 nan 8.360 nan 0.000 0.492 162 N N 1.651 120.292 118.700 -0.097 0.000 2.284 162 N HA -0.002 4.738 4.740 -0.000 0.000 0.289 162 N C 0.273 175.724 175.510 -0.098 0.000 1.179 162 N CA -0.429 52.581 53.050 -0.067 0.000 0.774 162 N CB 1.763 40.227 38.487 -0.037 0.000 1.548 162 N HN 0.572 nan 8.380 nan 0.000 0.473 163 E N 1.052 121.231 120.200 -0.035 0.000 2.070 163 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 163 E C 0.256 176.825 176.600 -0.050 0.000 1.004 163 E CA 1.269 57.652 56.400 -0.028 0.000 0.805 163 E CB 0.209 29.915 29.700 0.009 0.000 0.744 163 E HN 0.405 nan 8.360 nan 0.000 0.451 164 K N 0.913 121.292 120.400 -0.035 0.000 2.476 164 K HA 0.029 4.349 4.320 -0.000 0.000 0.196 164 K C 0.220 176.666 176.600 -0.256 0.000 1.025 164 K CA 0.048 56.330 56.287 -0.009 0.000 1.138 164 K CB 0.150 32.776 32.500 0.211 0.000 0.860 164 K HN 0.185 nan 8.250 nan 0.000 0.515 165 Q N 1.753 121.261 119.800 -0.486 0.000 2.314 165 Q HA 0.115 4.455 4.340 -0.000 0.000 0.258 165 Q C -2.429 173.423 176.000 -0.246 0.000 0.954 165 Q CA -1.782 53.631 55.803 -0.651 0.000 0.890 165 Q CB 0.969 29.382 28.738 -0.542 0.000 1.210 165 Q HN -0.061 nan 8.270 nan 0.000 0.410 166 P HA -0.015 nan 4.420 nan 0.000 0.273 166 P C -1.063 176.241 177.300 0.008 0.000 1.250 166 P CA -0.360 62.721 63.100 -0.031 0.000 0.793 166 P CB 0.719 32.436 31.700 0.028 0.000 1.011 167 S N 0.230 115.955 115.700 0.042 0.000 2.560 167 S HA 0.005 4.475 4.470 -0.000 0.000 0.284 167 S C 0.411 175.170 174.600 0.266 0.000 1.327 167 S CA 0.180 58.443 58.200 0.106 0.000 1.055 167 S CB -0.386 62.863 63.200 0.082 0.000 0.868 167 S HN 0.353 nan 8.310 nan 0.000 0.506 168 D N 1.262 121.817 120.400 0.258 0.000 2.501 168 D HA 0.245 4.885 4.640 -0.000 0.000 0.224 168 D C -0.988 175.548 176.300 0.393 0.000 1.202 168 D CA -0.233 53.990 54.000 0.372 0.000 0.829 168 D CB 0.221 41.122 40.800 0.168 0.000 1.023 168 D HN 0.513 nan 8.370 nan 0.000 0.499 169 D N 0.966 121.497 120.400 0.219 0.000 2.374 169 D HA -0.004 4.636 4.640 -0.000 0.000 0.240 169 D C 1.361 177.435 176.300 -0.377 0.000 1.229 169 D CA -0.073 53.934 54.000 0.011 0.000 0.895 169 D CB 0.938 41.655 40.800 -0.138 0.000 1.046 169 D HN 0.261 nan 8.370 nan 0.000 0.498 170 N N 2.908 121.483 118.700 -0.208 0.000 2.244 170 N HA -0.177 4.563 4.740 -0.000 0.000 0.183 170 N C 1.726 177.063 175.510 -0.288 0.000 1.016 170 N CA 0.709 53.474 53.050 -0.475 0.000 0.866 170 N CB -0.547 37.916 38.487 -0.039 0.000 0.980 170 N HN 0.614 nan 8.380 nan 0.000 0.430 171 W N 0.231 121.396 121.300 -0.225 0.000 2.699 171 W HA 0.216 4.876 4.660 -0.000 0.000 0.249 171 W C 0.207 176.632 176.519 -0.157 0.000 1.280 171 W CA -0.067 57.189 57.345 -0.148 0.000 1.345 171 W CB -0.678 28.732 29.460 -0.084 0.000 1.128 171 W HN 0.017 nan 8.180 nan 0.000 0.642 172 L N 1.514 122.253 121.223 -0.807 0.000 2.965 172 L HA 0.201 4.541 4.340 -0.000 0.000 0.254 172 L C 0.302 176.883 176.870 -0.481 0.000 1.220 172 L CA -0.121 54.262 54.840 -0.763 0.000 1.023 172 L CB -1.013 40.449 42.059 -0.994 0.000 1.355 172 L HN -0.024 nan 8.230 nan 0.000 0.545 173 N N -0.181 118.215 118.700 -0.507 0.000 2.681 173 N HA -0.294 4.446 4.740 -0.000 0.000 0.250 173 N C -0.054 175.331 175.510 -0.208 0.000 1.133 173 N CA 0.670 53.498 53.050 -0.370 0.000 0.732 173 N CB -0.929 37.515 38.487 -0.071 0.000 1.107 173 N HN 0.296 nan 8.380 nan 0.000 0.559 174 F N -2.041 117.875 119.950 -0.056 0.000 3.048 174 F HA -0.287 4.240 4.527 -0.000 0.000 0.287 174 F C 0.953 176.660 175.800 -0.156 0.000 0.796 174 F CA 1.340 59.275 58.000 -0.107 0.000 1.111 174 F CB -2.000 36.910 39.000 -0.150 0.000 1.320 174 F HN 0.452 nan 8.300 nan 0.000 0.430 175 D N -2.010 118.373 120.400 -0.028 0.000 2.615 175 D HA 0.411 5.051 4.640 -0.000 0.000 0.274 175 D C 1.236 177.493 176.300 -0.072 0.000 1.512 175 D CA 0.518 54.493 54.000 -0.040 0.000 0.803 175 D CB 0.106 40.922 40.800 0.027 0.000 1.182 175 D HN 0.627 nan 8.370 nan 0.000 0.473 176 G N 0.228 108.942 108.800 -0.144 0.000 2.132 176 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.234 176 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.234 176 G C 0.270 175.080 174.900 -0.151 0.000 0.989 176 G CA 0.436 45.440 45.100 -0.160 0.000 0.676 176 G HN 1.014 nan 8.290 nan 0.000 0.522 177 T N -1.785 112.678 114.554 -0.153 0.000 2.907 177 T HA 0.736 5.086 4.350 -0.000 0.000 0.292 177 T C 0.093 174.699 174.700 -0.157 0.000 1.043 177 T CA -1.008 61.023 62.100 -0.115 0.000 1.003 177 T CB 2.331 71.173 68.868 -0.042 0.000 1.084 177 T HN 0.513 nan 8.240 nan 0.000 0.483 178 L N 3.227 124.385 121.223 -0.109 0.000 2.360 178 L HA 0.211 4.551 4.340 -0.000 0.000 0.276 178 L C 1.751 178.592 176.870 -0.049 0.000 1.121 178 L CA -0.762 54.032 54.840 -0.075 0.000 0.845 178 L CB 0.813 42.868 42.059 -0.007 0.000 1.143 178 L HN 0.703 nan 8.230 nan 0.000 0.452 179 L N 4.137 125.339 121.223 -0.035 0.000 2.051 179 L HA -0.166 4.174 4.340 -0.000 0.000 0.214 179 L C 2.165 179.035 176.870 0.000 0.000 1.076 179 L CA 2.406 57.235 54.840 -0.017 0.000 0.758 179 L CB -0.800 41.274 42.059 0.024 0.000 0.890 179 L HN 0.779 nan 8.230 nan 0.000 0.433 180 G N -0.879 107.935 108.800 0.023 0.000 2.516 180 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.221 180 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.221 180 G C 1.234 176.119 174.900 -0.024 0.000 1.107 180 G CA 0.961 46.074 45.100 0.021 0.000 0.747 180 G HN 0.548 nan 8.290 nan 0.000 0.567 181 N N -0.089 118.578 118.700 -0.054 0.000 2.270 181 N HA 0.169 4.909 4.740 -0.000 0.000 0.198 181 N C 1.832 177.237 175.510 -0.175 0.000 1.117 181 N CA -0.122 52.864 53.050 -0.107 0.000 0.845 181 N CB 0.386 38.809 38.487 -0.106 0.000 0.980 181 N HN 0.269 nan 8.380 nan 0.000 0.486 182 L N 0.084 121.234 121.223 -0.122 0.000 2.265 182 L HA -0.080 4.260 4.340 -0.000 0.000 0.215 182 L C 1.299 178.047 176.870 -0.202 0.000 1.117 182 L CA 0.506 55.302 54.840 -0.073 0.000 0.782 182 L CB -0.180 41.885 42.059 0.010 0.000 0.914 182 L HN 0.082 nan 8.230 nan 0.000 0.441 183 L N -0.641 120.370 121.223 -0.354 0.000 2.447 183 L HA -0.198 4.142 4.340 -0.000 0.000 0.225 183 L C 2.089 178.803 176.870 -0.261 0.000 1.148 183 L CA 1.158 55.611 54.840 -0.646 0.000 0.808 183 L CB -0.608 41.152 42.059 -0.499 0.000 0.928 183 L HN 0.208 nan 8.230 nan 0.000 0.448 184 I N -1.669 118.746 120.570 -0.259 0.000 3.111 184 I HA -0.055 4.115 4.170 -0.000 0.000 0.272 184 I C 0.625 176.646 176.117 -0.159 0.000 1.268 184 I CA 0.473 61.639 61.300 -0.223 0.000 1.467 184 I CB -0.185 37.602 38.000 -0.356 0.000 1.087 184 I HN -0.155 nan 8.210 nan 0.000 0.467 185 F N 1.219 121.194 119.950 0.042 0.000 2.408 185 F HA 0.500 5.027 4.527 -0.000 0.000 0.325 185 F C -1.923 173.913 175.800 0.060 0.000 1.082 185 F CA -3.126 54.913 58.000 0.065 0.000 1.032 185 F CB -0.544 38.486 39.000 0.050 0.000 1.259 185 F HN -0.247 nan 8.300 nan 0.000 0.503 186 P HA 0.088 nan 4.420 nan 0.000 0.264 186 P C -0.904 176.442 177.300 0.078 0.000 1.193 186 P CA 0.776 63.858 63.100 -0.028 0.000 0.763 186 P CB 0.154 31.720 31.700 -0.224 0.000 0.810 187 H N 1.212 120.225 119.070 -0.095 0.000 2.932 187 H HA 0.537 5.093 4.556 -0.000 0.000 0.307 187 H C -1.539 173.703 175.328 -0.144 0.000 1.391 187 H CA -0.820 55.148 56.048 -0.133 0.000 1.130 187 H CB 1.149 30.811 29.762 -0.166 0.000 1.836 187 H HN 0.357 nan 8.280 nan 0.000 0.522 188 Q N 0.049 119.707 119.800 -0.237 0.000 2.590 188 Q HA 0.444 4.784 4.340 -0.000 0.000 0.295 188 Q C -1.682 174.225 176.000 -0.154 0.000 0.973 188 Q CA -0.777 54.908 55.803 -0.196 0.000 0.768 188 Q CB 3.172 31.842 28.738 -0.112 0.000 1.479 188 Q HN 0.377 nan 8.270 nan 0.000 0.419 189 F N 0.661 120.643 119.950 0.054 0.000 2.546 189 F HA 0.551 5.078 4.527 -0.000 0.000 0.320 189 F C -0.149 175.674 175.800 0.038 0.000 1.076 189 F CA -0.627 57.415 58.000 0.071 0.000 0.928 189 F CB 1.422 40.475 39.000 0.089 0.000 1.189 189 F HN 0.273 nan 8.300 nan 0.000 0.465 190 I N 3.001 123.724 120.570 0.255 0.000 2.388 190 I HA 0.204 4.374 4.170 -0.000 0.000 0.281 190 I C -0.672 175.571 176.117 0.211 0.000 1.046 190 I CA -0.512 60.886 61.300 0.163 0.000 1.187 190 I CB 0.776 38.831 38.000 0.092 0.000 1.351 190 I HN 0.427 nan 8.210 nan 0.000 0.472 191 N N 6.434 125.238 118.700 0.173 0.000 2.462 191 N HA 0.282 5.022 4.740 -0.000 0.000 0.242 191 N C 0.985 176.570 175.510 0.126 0.000 1.010 191 N CA -0.248 52.888 53.050 0.142 0.000 0.939 191 N CB 1.083 39.610 38.487 0.067 0.000 1.127 191 N HN 0.533 nan 8.380 nan 0.000 0.509 192 L N 2.655 123.977 121.223 0.164 0.000 2.151 192 L HA -0.298 4.042 4.340 -0.000 0.000 0.215 192 L C 2.116 179.028 176.870 0.070 0.000 1.084 192 L CA 1.608 56.523 54.840 0.125 0.000 0.764 192 L CB -0.284 41.854 42.059 0.132 0.000 0.891 192 L HN 0.631 nan 8.230 nan 0.000 0.435 193 R N -1.296 119.235 120.500 0.052 0.000 2.235 193 R HA 0.002 4.342 4.340 -0.000 0.000 0.213 193 R C 1.745 178.054 176.300 0.014 0.000 1.059 193 R CA 1.283 57.393 56.100 0.016 0.000 0.997 193 R CB -0.258 30.040 30.300 -0.004 0.000 0.884 193 R HN 0.123 nan 8.270 nan 0.000 0.462 194 S N -0.153 115.565 115.700 0.030 0.000 2.641 194 S HA 0.132 4.602 4.470 -0.000 0.000 0.239 194 S C -0.059 174.561 174.600 0.033 0.000 1.081 194 S CA -0.032 58.184 58.200 0.027 0.000 0.904 194 S CB 0.102 63.319 63.200 0.028 0.000 0.803 194 S HN 0.560 nan 8.310 nan 0.000 0.510 195 N N 1.532 120.259 118.700 0.046 0.000 2.525 195 N HA 0.260 5.000 4.740 -0.000 0.000 0.270 195 N C -1.337 174.199 175.510 0.042 0.000 1.321 195 N CA -0.649 52.425 53.050 0.041 0.000 0.797 195 N CB 0.802 39.314 38.487 0.041 0.000 1.529 195 N HN 0.133 nan 8.380 nan 0.000 0.491 196 N N -1.840 116.875 118.700 0.024 0.000 2.200 196 N HA 0.163 4.903 4.740 -0.000 0.000 0.224 196 N C -0.925 174.569 175.510 -0.027 0.000 1.179 196 N CA -0.250 52.809 53.050 0.015 0.000 0.877 196 N CB 0.218 38.712 38.487 0.011 0.000 1.072 196 N HN 0.681 nan 8.380 nan 0.000 0.519 197 S N -1.694 113.976 115.700 -0.050 0.000 2.611 197 S HA 0.834 5.304 4.470 -0.000 0.000 0.268 197 S C -1.738 172.771 174.600 -0.152 0.000 1.156 197 S CA -0.663 57.431 58.200 -0.176 0.000 0.817 197 S CB 1.255 64.311 63.200 -0.240 0.000 1.122 197 S HN 0.447 nan 8.310 nan 0.000 0.466 198 A N 0.675 123.337 122.820 -0.263 0.000 2.449 198 A HA 0.866 5.186 4.320 -0.000 0.000 0.302 198 A C -0.658 176.830 177.584 -0.160 0.000 1.048 198 A CA -0.750 51.195 52.037 -0.153 0.000 0.708 198 A CB 1.827 20.753 19.000 -0.125 0.000 1.274 198 A HN 0.909 nan 8.150 nan 0.000 0.410 199 T N 2.355 116.885 114.554 -0.039 0.000 2.890 199 T HA 0.572 4.922 4.350 -0.000 0.000 0.295 199 T C -1.139 173.543 174.700 -0.032 0.000 0.993 199 T CA -0.101 62.025 62.100 0.042 0.000 0.979 199 T CB 0.450 69.414 68.868 0.160 0.000 0.967 199 T HN 0.416 nan 8.240 nan 0.000 0.441 200 L N 3.981 125.157 121.223 -0.077 0.000 2.381 200 L HA 0.640 4.980 4.340 -0.000 0.000 0.274 200 L C -0.558 176.185 176.870 -0.211 0.000 0.988 200 L CA -0.491 54.255 54.840 -0.157 0.000 0.824 200 L CB 1.700 43.635 42.059 -0.207 0.000 1.263 200 L HN 0.609 nan 8.230 nan 0.000 0.410 201 I N 4.169 124.580 120.570 -0.264 0.000 2.354 201 I HA 0.503 4.673 4.170 -0.000 0.000 0.286 201 I C -0.426 175.432 176.117 -0.433 0.000 1.007 201 I CA -0.928 60.134 61.300 -0.396 0.000 1.167 201 I CB 1.617 39.281 38.000 -0.561 0.000 1.320 201 I HN 0.373 nan 8.210 nan 0.000 0.458 202 V N 5.521 125.153 119.914 -0.471 0.000 2.628 202 V HA 0.733 4.853 4.120 -0.000 0.000 0.306 202 V C -2.636 173.300 176.094 -0.264 0.000 1.045 202 V CA -2.064 59.959 62.300 -0.462 0.000 0.905 202 V CB 1.584 32.770 31.823 -1.062 0.000 0.997 202 V HN 0.443 nan 8.190 nan 0.000 0.436 203 P HA 0.252 nan 4.420 nan 0.000 0.281 203 P C -1.239 176.217 177.300 0.260 0.000 1.281 203 P CA -0.511 62.626 63.100 0.062 0.000 0.811 203 P CB 0.904 32.701 31.700 0.162 0.000 1.154 204 Y N 0.552 120.859 120.300 0.012 0.000 2.442 204 Y HA 0.295 4.845 4.550 -0.000 0.000 0.330 204 Y C -0.658 175.282 175.900 0.067 0.000 1.129 204 Y CA 0.420 58.538 58.100 0.031 0.000 1.365 204 Y CB 0.219 38.596 38.460 -0.139 0.000 1.233 204 Y HN 0.008 nan 8.280 nan 0.000 0.529 205 V N 7.335 126.924 119.914 -0.542 0.000 2.525 205 V HA 0.438 4.558 4.120 -0.000 0.000 0.299 205 V C -0.788 174.854 176.094 -0.754 0.000 1.034 205 V CA -0.772 61.228 62.300 -0.500 0.000 0.863 205 V CB 1.477 33.063 31.823 -0.395 0.000 0.999 205 V HN 0.898 nan 8.190 nan 0.000 0.423 206 N N 2.548 120.941 118.700 -0.512 0.000 3.348 206 N HA 0.468 5.208 4.740 -0.000 0.000 0.233 206 N C 0.107 175.540 175.510 -0.129 0.000 1.440 206 N CA 0.111 52.957 53.050 -0.339 0.000 0.887 206 N CB 1.947 40.183 38.487 -0.418 0.000 1.410 206 N HN 0.545 nan 8.380 nan 0.000 0.502 207 A N -0.234 122.553 122.820 -0.054 0.000 2.251 207 A HA 0.369 4.689 4.320 -0.000 0.000 0.209 207 A C 0.222 177.819 177.584 0.021 0.000 1.187 207 A CA 0.874 52.899 52.037 -0.020 0.000 0.823 207 A CB -0.478 18.508 19.000 -0.024 0.000 0.846 207 A HN 0.672 nan 8.150 nan 0.000 0.486 208 V N -4.726 115.223 119.914 0.058 0.000 2.876 208 V HA 0.502 4.622 4.120 -0.000 0.000 0.312 208 V C -2.086 174.106 176.094 0.164 0.000 1.085 208 V CA -1.708 60.644 62.300 0.086 0.000 0.945 208 V CB 1.792 33.661 31.823 0.076 0.000 1.017 208 V HN 0.042 nan 8.190 nan 0.000 0.428 209 P HA -0.041 nan 4.420 nan 0.000 0.219 209 P C 0.295 177.557 177.300 -0.064 0.000 1.146 209 P CA 1.355 64.499 63.100 0.074 0.000 0.808 209 P CB 0.314 32.020 31.700 0.010 0.000 0.779 210 M N -1.969 117.605 119.600 -0.043 0.000 2.622 210 M HA 0.424 4.904 4.480 -0.000 0.000 0.276 210 M C -1.140 175.131 176.300 -0.049 0.000 1.265 210 M CA -0.652 54.551 55.300 -0.162 0.000 0.850 210 M CB 2.874 35.345 32.600 -0.215 0.000 1.720 210 M HN -0.287 nan 8.290 nan 0.000 0.465 211 D N -0.270 120.080 120.400 -0.085 0.000 2.665 211 D HA 0.260 4.900 4.640 -0.000 0.000 0.287 211 D C -1.461 174.739 176.300 -0.166 0.000 1.266 211 D CA -0.187 53.773 54.000 -0.067 0.000 0.830 211 D CB 2.389 43.283 40.800 0.157 0.000 1.356 211 D HN 0.498 nan 8.370 nan 0.000 0.437 212 S N 0.944 116.565 115.700 -0.132 0.000 2.488 212 S HA 0.094 4.564 4.470 -0.000 0.000 0.278 212 S C 1.641 176.266 174.600 0.041 0.000 1.259 212 S CA -0.283 57.872 58.200 -0.076 0.000 1.061 212 S CB 0.109 63.365 63.200 0.092 0.000 0.910 212 S HN 0.335 nan 8.310 nan 0.000 0.491 213 M N 4.745 124.345 119.600 0.001 0.000 2.476 213 M HA -0.013 4.466 4.480 -0.000 0.000 0.262 213 M C 1.610 177.929 176.300 0.032 0.000 1.079 213 M CA 0.768 56.074 55.300 0.011 0.000 1.104 213 M CB -0.754 31.812 32.600 -0.057 0.000 1.409 213 M HN 0.586 nan 8.290 nan 0.000 0.467 214 V N 0.866 120.810 119.914 0.051 0.000 2.500 214 V HA -0.137 3.983 4.120 -0.000 0.000 0.243 214 V C 2.094 178.388 176.094 0.333 0.000 1.039 214 V CA 1.370 63.764 62.300 0.157 0.000 1.053 214 V CB -0.431 31.490 31.823 0.163 0.000 0.695 214 V HN 0.508 nan 8.190 nan 0.000 0.463 215 R N -0.426 120.259 120.500 0.308 0.000 2.432 215 R HA 0.216 4.556 4.340 -0.000 0.000 0.260 215 R C 0.263 176.786 176.300 0.370 0.000 0.935 215 R CA -0.132 56.198 56.100 0.383 0.000 1.080 215 R CB 0.065 30.537 30.300 0.287 0.000 1.155 215 R HN 0.493 nan 8.270 nan 0.000 0.531 216 H N 0.992 120.173 119.070 0.186 0.000 3.013 216 H HA 0.368 4.924 4.556 -0.000 0.000 0.326 216 H C -1.373 174.007 175.328 0.086 0.000 0.973 216 H CA -1.491 54.622 56.048 0.109 0.000 1.369 216 H CB 0.915 30.715 29.762 0.064 0.000 1.598 216 H HN -0.036 nan 8.280 nan 0.000 0.518 217 N N 4.672 123.456 118.700 0.140 0.000 2.439 217 N HA 0.080 4.820 4.740 -0.000 0.000 0.249 217 N C 0.687 176.075 175.510 -0.203 0.000 1.003 217 N CA -0.240 52.785 53.050 -0.042 0.000 0.942 217 N CB 0.890 39.338 38.487 -0.066 0.000 1.115 217 N HN 0.674 nan 8.380 nan 0.000 0.505 218 N N 1.116 119.625 118.700 -0.318 0.000 2.106 218 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 218 N C -0.042 175.243 175.510 -0.375 0.000 1.029 218 N CA 1.168 53.940 53.050 -0.463 0.000 0.848 218 N CB 0.150 38.395 38.487 -0.404 0.000 1.007 218 N HN 0.490 nan 8.380 nan 0.000 0.423 219 W N 0.452 121.708 121.300 -0.073 0.000 2.706 219 W HA 0.469 5.129 4.660 -0.000 0.000 0.346 219 W C -0.419 176.059 176.519 -0.069 0.000 1.071 219 W CA -0.510 56.793 57.345 -0.071 0.000 1.206 219 W CB 1.478 30.919 29.460 -0.032 0.000 1.413 219 W HN -0.357 nan 8.180 nan 0.000 0.542 220 S N 2.102 117.936 115.700 0.223 0.000 2.561 220 S HA 0.466 4.936 4.470 -0.000 0.000 0.303 220 S C -1.532 173.159 174.600 0.152 0.000 1.110 220 S CA -0.657 57.634 58.200 0.152 0.000 1.034 220 S CB 1.036 64.303 63.200 0.112 0.000 1.010 220 S HN 0.366 nan 8.310 nan 0.000 0.482 221 L N 5.450 126.807 121.223 0.223 0.000 2.257 221 L HA 0.642 4.982 4.340 -0.000 0.000 0.290 221 L C -1.119 175.968 176.870 0.362 0.000 1.044 221 L CA -0.146 54.827 54.840 0.221 0.000 0.810 221 L CB 0.644 42.818 42.059 0.190 0.000 1.193 221 L HN 0.415 nan 8.230 nan 0.000 0.425 222 V N 6.911 126.976 119.914 0.252 0.000 2.459 222 V HA 0.505 4.625 4.120 -0.000 0.000 0.295 222 V C 0.031 176.294 176.094 0.281 0.000 1.029 222 V CA -0.446 62.043 62.300 0.315 0.000 0.874 222 V CB 1.662 33.629 31.823 0.239 0.000 0.985 222 V HN 0.601 nan 8.190 nan 0.000 0.438 223 I N 5.932 126.721 120.570 0.365 0.000 2.439 223 I HA 0.472 4.642 4.170 -0.000 0.000 0.283 223 I C -1.139 175.166 176.117 0.313 0.000 1.023 223 I CA -0.373 61.117 61.300 0.316 0.000 1.100 223 I CB 1.715 39.949 38.000 0.391 0.000 1.238 223 I HN 0.336 nan 8.210 nan 0.000 0.445 224 I N 8.298 128.976 120.570 0.181 0.000 2.418 224 I HA 0.349 4.519 4.170 -0.000 0.000 0.287 224 I C -2.389 173.771 176.117 0.072 0.000 1.008 224 I CA -2.585 58.786 61.300 0.118 0.000 1.104 224 I CB 1.975 40.044 38.000 0.116 0.000 1.264 224 I HN 0.251 nan 8.210 nan 0.000 0.438 225 P HA 0.094 nan 4.420 nan 0.000 0.277 225 P C 0.925 178.314 177.300 0.148 0.000 1.354 225 P CA -0.073 63.052 63.100 0.041 0.000 0.891 225 P CB 0.952 32.673 31.700 0.035 0.000 1.058 226 V N 1.223 121.246 119.914 0.182 0.000 2.788 226 V HA 0.071 4.191 4.120 -0.000 0.000 0.251 226 V C 0.739 176.932 176.094 0.167 0.000 1.068 226 V CA 0.799 63.205 62.300 0.177 0.000 1.090 226 V CB -0.689 31.268 31.823 0.223 0.000 0.710 226 V HN 0.345 nan 8.190 nan 0.000 0.467 227 C N 1.900 121.326 119.300 0.211 0.000 2.316 227 C HA 0.468 4.928 4.460 -0.000 0.000 0.324 227 C C 0.244 175.409 174.990 0.291 0.000 1.226 227 C CA -0.852 58.281 59.018 0.193 0.000 1.450 227 C CB 0.329 28.162 27.740 0.155 0.000 2.123 227 C HN 0.687 nan 8.230 nan 0.000 0.454 228 Q N 2.071 122.008 119.800 0.229 0.000 2.333 228 Q HA 0.109 4.449 4.340 -0.000 0.000 0.299 228 Q C -0.320 175.787 176.000 0.180 0.000 1.067 228 Q CA -0.046 55.906 55.803 0.249 0.000 0.943 228 Q CB 0.520 29.343 28.738 0.142 0.000 1.233 228 Q HN 0.738 nan 8.270 nan 0.000 0.401 229 L N 4.568 125.846 121.223 0.091 0.000 2.418 229 L HA 0.121 4.461 4.340 -0.000 0.000 0.274 229 L C -1.004 175.766 176.870 -0.166 0.000 1.135 229 L CA 0.956 55.616 54.840 -0.301 0.000 0.870 229 L CB 0.561 42.015 42.059 -1.009 0.000 1.154 229 L HN 0.671 nan 8.230 nan 0.000 0.462 230 Q N 3.908 123.633 119.800 -0.126 0.000 2.379 230 Q HA 0.794 5.134 4.340 -0.000 0.000 0.278 230 Q C -1.172 174.726 176.000 -0.171 0.000 1.068 230 Q CA -0.792 54.947 55.803 -0.108 0.000 0.816 230 Q CB 2.354 31.059 28.738 -0.056 0.000 1.387 230 Q HN 0.801 nan 8.270 nan 0.000 0.413 231 S N -0.023 115.546 115.700 -0.217 0.000 2.643 231 S HA 0.309 4.779 4.470 -0.000 0.000 0.266 231 S C -1.149 173.323 174.600 -0.214 0.000 1.130 231 S CA -0.958 57.034 58.200 -0.347 0.000 0.817 231 S CB 0.709 63.334 63.200 -0.959 0.000 1.107 231 S HN 0.709 nan 8.310 nan 0.000 0.471 232 N N 0.655 119.246 118.700 -0.181 0.000 2.320 232 N HA 0.236 4.976 4.740 -0.000 0.000 0.237 232 N C -0.523 174.926 175.510 -0.101 0.000 1.129 232 N CA -0.026 52.961 53.050 -0.104 0.000 0.854 232 N CB 0.020 38.470 38.487 -0.062 0.000 1.083 232 N HN 0.529 nan 8.380 nan 0.000 0.504 233 N N 1.301 119.923 118.700 -0.130 0.000 2.651 233 N HA 0.085 4.825 4.740 -0.000 0.000 0.277 233 N C 0.825 176.318 175.510 -0.028 0.000 1.787 233 N CA -0.264 52.749 53.050 -0.062 0.000 0.818 233 N CB 0.040 38.512 38.487 -0.026 0.000 1.316 233 N HN 0.165 nan 8.380 nan 0.000 0.503 234 I N -1.958 118.588 120.570 -0.041 0.000 2.454 234 I HA -0.135 4.035 4.170 -0.000 0.000 0.254 234 I C 1.719 177.843 176.117 0.013 0.000 1.156 234 I CA 1.375 62.665 61.300 -0.016 0.000 1.433 234 I CB -0.442 37.543 38.000 -0.026 0.000 1.082 234 I HN 0.234 nan 8.210 nan 0.000 0.432 235 S N 0.808 116.515 115.700 0.011 0.000 2.442 235 S HA -0.203 4.267 4.470 -0.000 0.000 0.236 235 S C 0.981 175.598 174.600 0.028 0.000 1.007 235 S CA 0.670 58.880 58.200 0.017 0.000 0.965 235 S CB -1.176 62.030 63.200 0.010 0.000 0.773 235 S HN 0.711 nan 8.310 nan 0.000 0.504 236 N N 1.138 119.864 118.700 0.043 0.000 2.405 236 N HA 0.251 4.991 4.740 -0.000 0.000 0.260 236 N C -0.645 174.891 175.510 0.043 0.000 1.152 236 N CA -0.410 52.667 53.050 0.046 0.000 0.948 236 N CB 0.145 38.672 38.487 0.066 0.000 1.111 236 N HN 0.325 nan 8.380 nan 0.000 0.485 237 I N 3.225 123.813 120.570 0.030 0.000 2.683 237 I HA -0.053 4.117 4.170 -0.000 0.000 0.286 237 I C -0.043 176.085 176.117 0.018 0.000 1.175 237 I CA -0.149 61.171 61.300 0.033 0.000 1.429 237 I CB 0.744 38.767 38.000 0.038 0.000 1.371 237 I HN 0.242 nan 8.210 nan 0.000 0.569 238 V N 8.586 128.514 119.914 0.024 0.000 2.275 238 V HA 0.278 4.398 4.120 -0.000 0.000 0.272 238 V C -2.142 174.009 176.094 0.095 0.000 1.028 238 V CA -1.490 60.818 62.300 0.012 0.000 0.810 238 V CB 0.834 32.619 31.823 -0.063 0.000 1.043 238 V HN 0.595 nan 8.190 nan 0.000 0.453 239 P HA 0.521 nan 4.420 nan 0.000 0.278 239 P C -0.655 176.662 177.300 0.027 0.000 1.266 239 P CA -0.477 62.650 63.100 0.046 0.000 0.807 239 P CB 1.158 32.864 31.700 0.009 0.000 1.094 240 I N 0.211 120.738 120.570 -0.072 0.000 2.466 240 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 240 I C -0.415 175.598 176.117 -0.173 0.000 1.026 240 I CA -0.257 60.951 61.300 -0.154 0.000 1.078 240 I CB 2.085 39.867 38.000 -0.363 0.000 1.249 240 I HN 0.129 nan 8.210 nan 0.000 0.429 241 T N 5.276 119.734 114.554 -0.160 0.000 2.841 241 T HA 0.546 4.896 4.350 -0.000 0.000 0.283 241 T C -0.496 174.066 174.700 -0.229 0.000 1.000 241 T CA -0.501 61.499 62.100 -0.166 0.000 0.977 241 T CB 2.313 71.115 68.868 -0.110 0.000 0.979 241 T HN 0.150 nan 8.240 nan 0.000 0.446 242 V N 2.712 122.451 119.914 -0.293 0.000 2.448 242 V HA 0.596 4.716 4.120 -0.000 0.000 0.295 242 V C -0.228 175.724 176.094 -0.237 0.000 1.025 242 V CA -0.648 61.435 62.300 -0.362 0.000 0.859 242 V CB 1.887 33.287 31.823 -0.705 0.000 0.988 242 V HN 0.956 nan 8.190 nan 0.000 0.431 243 S N 5.765 121.383 115.700 -0.138 0.000 2.659 243 S HA 0.705 5.175 4.470 -0.000 0.000 0.312 243 S C -0.570 174.130 174.600 0.166 0.000 1.114 243 S CA -0.362 57.837 58.200 -0.002 0.000 1.063 243 S CB 1.009 64.146 63.200 -0.105 0.000 0.996 243 S HN 0.536 nan 8.310 nan 0.000 0.478 244 I N 2.208 122.869 120.570 0.151 0.000 2.474 244 I HA 0.513 4.683 4.170 -0.000 0.000 0.294 244 I C -0.105 176.016 176.117 0.006 0.000 1.005 244 I CA -0.506 60.830 61.300 0.060 0.000 1.113 244 I CB 2.103 40.015 38.000 -0.146 0.000 1.289 244 I HN 0.507 nan 8.210 nan 0.000 0.436 245 S N 7.062 122.612 115.700 -0.250 0.000 2.552 245 S HA 0.573 5.043 4.470 -0.000 0.000 0.314 245 S C -2.644 171.784 174.600 -0.288 0.000 1.099 245 S CA -1.554 56.353 58.200 -0.489 0.000 1.070 245 S CB 1.435 63.910 63.200 -1.209 0.000 0.998 245 S HN 0.185 nan 8.310 nan 0.000 0.474 246 P HA 0.294 nan 4.420 nan 0.000 0.270 246 P C -0.868 176.269 177.300 -0.272 0.000 1.223 246 P CA -0.027 62.919 63.100 -0.256 0.000 0.785 246 P CB 0.407 31.862 31.700 -0.408 0.000 0.923 247 M N 0.871 120.274 119.600 -0.329 0.000 2.326 247 M HA 0.243 4.723 4.480 -0.000 0.000 0.292 247 M C -0.452 175.638 176.300 -0.350 0.000 1.081 247 M CA -0.468 54.649 55.300 -0.304 0.000 0.919 247 M CB 1.654 34.045 32.600 -0.347 0.000 1.634 247 M HN 0.378 nan 8.290 nan 0.000 0.451 248 C N 1.878 120.955 119.300 -0.373 0.000 4.365 248 C HA -0.139 4.321 4.460 -0.000 0.000 0.299 248 C C 1.033 175.823 174.990 -0.333 0.000 1.409 248 C CA 0.330 58.912 59.018 -0.727 0.000 2.007 248 C CB -3.174 23.939 27.740 -1.046 0.000 1.264 248 C HN 0.963 nan 8.230 nan 0.000 0.777 249 A N 1.095 123.863 122.820 -0.087 0.000 2.488 249 A HA 0.469 4.789 4.320 -0.000 0.000 0.249 249 A C 0.443 177.987 177.584 -0.067 0.000 1.083 249 A CA 0.838 52.844 52.037 -0.052 0.000 0.768 249 A CB 0.286 19.484 19.000 0.329 0.000 1.017 249 A HN 0.888 nan 8.150 nan 0.000 0.496 250 E N 1.624 121.532 120.200 -0.486 0.000 2.343 250 E HA 0.713 5.063 4.350 -0.000 0.000 0.278 250 E C -1.744 174.341 176.600 -0.859 0.000 0.910 250 E CA -0.660 55.516 56.400 -0.372 0.000 0.757 250 E CB 1.364 31.005 29.700 -0.099 0.000 1.218 250 E HN 0.356 nan 8.360 nan 0.000 0.435 251 F N 0.595 120.385 119.950 -0.267 0.000 2.593 251 F HA 0.725 5.252 4.527 -0.000 0.000 0.320 251 F C 0.135 175.743 175.800 -0.321 0.000 1.060 251 F CA -0.912 56.848 58.000 -0.400 0.000 0.940 251 F CB 2.476 41.008 39.000 -0.781 0.000 1.268 251 F HN 0.525 nan 8.300 nan 0.000 0.475 252 S N -0.341 115.376 115.700 0.028 0.000 2.579 252 S HA 0.633 5.103 4.470 -0.000 0.000 0.272 252 S C -0.327 174.455 174.600 0.304 0.000 1.141 252 S CA -0.070 58.216 58.200 0.144 0.000 0.843 252 S CB 1.583 64.810 63.200 0.045 0.000 1.122 252 S HN 1.767 nan 8.310 nan 0.000 0.468 253 G N 1.266 110.241 108.800 0.291 0.000 2.368 253 G HA2 0.148 4.108 3.960 -0.000 0.000 0.290 253 G HA3 0.148 4.108 3.960 -0.000 0.000 0.290 253 G C 0.244 175.294 174.900 0.251 0.000 1.098 253 G CA 0.055 45.325 45.100 0.283 0.000 1.073 253 G HN 1.343 nan 8.290 nan 0.000 0.511 254 A N 0.440 123.365 122.820 0.175 0.000 2.425 254 A HA 0.920 5.240 4.320 -0.000 0.000 0.242 254 A C 0.926 178.496 177.584 -0.023 0.000 1.077 254 A CA 1.188 53.174 52.037 -0.085 0.000 0.781 254 A CB 0.453 19.387 19.000 -0.110 0.000 1.020 254 A HN 1.890 nan 8.150 nan 0.000 0.494 255 R N -0.131 120.348 120.500 -0.036 0.000 3.574 255 R HA 0.649 4.989 4.340 -0.000 0.000 0.259 255 R C -0.072 176.279 176.300 0.085 0.000 0.963 255 R CA -0.400 55.714 56.100 0.024 0.000 0.804 255 R CB 0.061 30.375 30.300 0.024 0.000 1.680 255 R HN 1.159 nan 8.270 nan 0.000 0.407 256 A N 1.039 123.891 122.820 0.053 0.000 2.366 256 A HA 0.314 4.634 4.320 -0.000 0.000 0.250 256 A C -0.408 177.124 177.584 -0.087 0.000 1.099 256 A CA -0.104 51.960 52.037 0.044 0.000 0.794 256 A CB 0.153 19.151 19.000 -0.003 0.000 1.056 256 A HN 0.542 nan 8.150 nan 0.000 0.499 257 K N 0.493 120.691 120.400 -0.337 0.000 2.297 257 K HA 0.275 4.595 4.320 -0.000 0.000 0.286 257 K C -0.504 175.941 176.600 -0.259 0.000 1.053 257 K CA -0.108 55.798 56.287 -0.636 0.000 0.940 257 K CB 0.298 32.147 32.500 -1.085 0.000 1.019 257 K HN 0.663 nan 8.250 nan 0.000 0.475 258 T N 2.860 117.358 114.554 -0.094 0.000 2.916 258 T HA 0.121 4.471 4.350 -0.000 0.000 0.303 258 T C -0.465 174.189 174.700 -0.077 0.000 1.025 258 T CA -0.371 61.735 62.100 0.011 0.000 1.142 258 T CB 0.782 69.763 68.868 0.190 0.000 0.947 258 T HN 0.285 nan 8.240 nan 0.000 0.544 259 V N 4.725 124.577 119.914 -0.102 0.000 2.378 259 V HA 0.312 4.432 4.120 -0.000 0.000 0.288 259 V C 0.157 176.179 176.094 -0.120 0.000 1.016 259 V CA -0.815 61.383 62.300 -0.170 0.000 0.840 259 V CB 1.629 33.363 31.823 -0.148 0.000 0.994 259 V HN 0.692 nan 8.190 nan 0.000 0.431 260 V N 5.341 125.175 119.914 -0.134 0.000 2.686 260 V HA 0.519 4.639 4.120 -0.000 0.000 0.295 260 V C 0.207 176.245 176.094 -0.094 0.000 1.057 260 V CA 0.061 62.309 62.300 -0.087 0.000 1.012 260 V CB 0.919 32.748 31.823 0.009 0.000 1.006 260 V HN 1.099 nan 8.190 nan 0.000 0.477 261 Q N 0.000 119.734 119.800 -0.110 0.000 2.315 261 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 261 Q CA 0.000 55.750 55.803 -0.089 0.000 1.022 261 Q CB 0.000 28.704 28.738 -0.056 0.000 1.108 261 Q HN 0.000 nan 8.270 nan 0.000 0.481