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 1qjy_1_2 DATA FIRST_RESID 10 DATA SEQUENCE SDRIIQITRG DSTITSQDVA NAVVGYGVWP HYLTPQDATA IDKPTQPDTS DATA SEQUENCE SNRFYTLDSK MWNSTSKGWW WKLPDALKDM GIFGENMFYH FLGRSGYTVH DATA SEQUENCE VQCNASKFHQ GTLLVVMIPE HQLATVNKGN VNAGYKYTHP GEAGREVGTQ DATA SEQUENCE VENEKQPSDD NWLNFDGTLL GNLLIFPHQF INLRSNNSAT LIVPYVNAVP DATA SEQUENCE MDSMVRHNNW SLVIIPVCQL QSNNISNIVP ITVSISPMCA EFSGARAKTV DATA SEQUENCE VQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.603 174.600 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 63.202 63.200 0.004 0.000 0.593 11 D N 2.419 122.824 120.400 0.007 0.000 2.355 11 D HA 0.017 4.657 4.640 -0.000 0.000 0.218 11 D C 1.157 177.466 176.300 0.014 0.000 1.004 11 D CA 0.006 54.012 54.000 0.010 0.000 0.880 11 D CB 0.069 40.875 40.800 0.010 0.000 0.911 11 D HN 0.343 nan 8.370 nan 0.000 0.528 12 R N 0.335 120.843 120.500 0.013 0.000 2.246 12 R HA 0.308 4.648 4.340 -0.000 0.000 0.199 12 R C 0.978 177.288 176.300 0.017 0.000 0.984 12 R CA -0.093 56.017 56.100 0.016 0.000 1.015 12 R CB 0.442 30.750 30.300 0.013 0.000 0.930 12 R HN 0.305 nan 8.270 nan 0.000 0.475 13 I N 0.988 121.565 120.570 0.013 0.000 2.566 13 I HA 0.380 4.550 4.170 -0.000 0.000 0.303 13 I C -0.072 176.051 176.117 0.010 0.000 0.983 13 I CA -0.748 60.557 61.300 0.009 0.000 1.235 13 I CB 1.675 39.677 38.000 0.003 0.000 1.386 13 I HN -0.142 nan 8.210 nan 0.000 0.494 14 I N 3.979 124.551 120.570 0.003 0.000 2.775 14 I HA 0.281 4.451 4.170 -0.000 0.000 0.295 14 I C -1.514 174.582 176.117 -0.035 0.000 1.287 14 I CA -0.330 60.968 61.300 -0.004 0.000 1.029 14 I CB 2.324 40.331 38.000 0.011 0.000 1.282 14 I HN 0.619 nan 8.210 nan 0.000 0.426 15 Q N 7.428 127.210 119.800 -0.031 0.000 2.292 15 Q HA 0.610 4.950 4.340 -0.000 0.000 0.270 15 Q C -2.056 173.931 176.000 -0.022 0.000 1.024 15 Q CA -0.644 55.132 55.803 -0.045 0.000 0.768 15 Q CB 2.045 30.768 28.738 -0.026 0.000 1.250 15 Q HN 0.625 nan 8.270 nan 0.000 0.447 16 I N 3.037 123.586 120.570 -0.035 0.000 2.410 16 I HA 0.376 4.545 4.170 -0.000 0.000 0.286 16 I C -0.626 175.569 176.117 0.130 0.000 1.009 16 I CA -0.650 60.691 61.300 0.068 0.000 1.111 16 I CB 2.196 40.273 38.000 0.128 0.000 1.262 16 I HN 0.489 nan 8.210 nan 0.000 0.443 17 T N 6.192 120.810 114.554 0.107 0.000 2.779 17 T HA 0.551 4.901 4.350 -0.000 0.000 0.280 17 T C -0.285 174.451 174.700 0.060 0.000 0.987 17 T CA -0.790 61.364 62.100 0.090 0.000 0.966 17 T CB 1.058 69.951 68.868 0.041 0.000 0.933 17 T HN 0.367 nan 8.240 nan 0.000 0.442 18 R N 2.275 122.797 120.500 0.037 0.000 2.510 18 R HA 0.567 4.907 4.340 -0.000 0.000 0.294 18 R C 0.828 177.087 176.300 -0.068 0.000 1.056 18 R CA -0.287 55.758 56.100 -0.090 0.000 0.918 18 R CB 1.427 31.517 30.300 -0.350 0.000 1.187 18 R HN 0.960 nan 8.270 nan 0.000 0.437 19 G N 3.413 112.182 108.800 -0.050 0.000 2.629 19 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.313 19 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.313 19 G C 0.115 175.006 174.900 -0.014 0.000 1.217 19 G CA 0.684 45.764 45.100 -0.033 0.000 0.994 19 G HN 0.619 nan 8.290 nan 0.000 0.549 20 D N 1.568 121.958 120.400 -0.017 0.000 2.358 20 D HA 0.329 4.969 4.640 -0.000 0.000 0.224 20 D C 0.946 177.249 176.300 0.005 0.000 1.123 20 D CA 0.989 54.988 54.000 -0.002 0.000 0.833 20 D CB 0.274 41.074 40.800 0.000 0.000 0.946 20 D HN 0.666 nan 8.370 nan 0.000 0.505 21 S N -0.541 115.172 115.700 0.022 0.000 2.500 21 S HA 0.652 5.122 4.470 -0.000 0.000 0.301 21 S C -0.204 174.453 174.600 0.096 0.000 1.092 21 S CA -0.557 57.680 58.200 0.062 0.000 1.030 21 S CB 2.649 65.922 63.200 0.121 0.000 1.031 21 S HN -0.174 nan 8.310 nan 0.000 0.483 22 T N 3.168 117.739 114.554 0.027 0.000 2.879 22 T HA 0.546 4.896 4.350 -0.000 0.000 0.290 22 T C -0.675 173.955 174.700 -0.117 0.000 0.993 22 T CA -0.448 61.648 62.100 -0.007 0.000 0.975 22 T CB 0.603 69.462 68.868 -0.015 0.000 0.981 22 T HN 0.662 nan 8.240 nan 0.000 0.439 23 I N 3.249 123.687 120.570 -0.219 0.000 2.530 23 I HA 0.577 4.747 4.170 -0.000 0.000 0.297 23 I C 0.474 176.416 176.117 -0.291 0.000 1.011 23 I CA -0.745 60.326 61.300 -0.383 0.000 1.107 23 I CB 2.298 39.796 38.000 -0.836 0.000 1.285 23 I HN 0.688 nan 8.210 nan 0.000 0.436 24 T N 1.113 115.536 114.554 -0.219 0.000 2.916 24 T HA 0.707 5.057 4.350 -0.000 0.000 0.292 24 T C -0.672 173.984 174.700 -0.072 0.000 1.064 24 T CA -0.888 61.133 62.100 -0.132 0.000 1.011 24 T CB 2.066 70.890 68.868 -0.074 0.000 1.152 24 T HN 0.534 nan 8.240 nan 0.000 0.510 25 S N -0.304 115.382 115.700 -0.022 0.000 2.563 25 S HA 0.300 4.770 4.470 -0.000 0.000 0.279 25 S C -0.494 174.117 174.600 0.018 0.000 1.155 25 S CA -0.615 57.605 58.200 0.033 0.000 0.928 25 S CB 1.728 64.997 63.200 0.115 0.000 1.107 25 S HN 0.784 nan 8.310 nan 0.000 0.462 26 Q N 1.658 121.467 119.800 0.015 0.000 2.247 26 Q HA 0.259 4.599 4.340 -0.000 0.000 0.204 26 Q C -0.887 175.122 176.000 0.016 0.000 0.872 26 Q CA 0.057 55.867 55.803 0.011 0.000 0.951 26 Q CB 0.456 29.197 28.738 0.006 0.000 1.099 26 Q HN 0.491 nan 8.270 nan 0.000 0.501 27 D N 1.081 121.494 120.400 0.022 0.000 2.517 27 D HA 0.148 4.788 4.640 -0.000 0.000 0.263 27 D C -0.820 175.498 176.300 0.030 0.000 1.233 27 D CA -0.046 53.967 54.000 0.023 0.000 0.849 27 D CB 1.360 42.171 40.800 0.019 0.000 1.261 27 D HN -0.013 nan 8.370 nan 0.000 0.516 28 V N -1.381 118.553 119.914 0.034 0.000 3.093 28 V HA 0.969 5.089 4.120 -0.000 0.000 0.320 28 V C 0.183 176.297 176.094 0.034 0.000 1.093 28 V CA -0.894 61.430 62.300 0.040 0.000 1.016 28 V CB 2.020 33.875 31.823 0.053 0.000 1.096 28 V HN 0.254 nan 8.190 nan 0.000 0.452 29 A N 1.813 124.654 122.820 0.035 0.000 3.214 29 A HA 0.516 4.836 4.320 -0.000 0.000 0.304 29 A C 0.305 177.906 177.584 0.028 0.000 0.969 29 A CA 0.170 52.228 52.037 0.035 0.000 0.986 29 A CB -1.325 17.705 19.000 0.049 0.000 1.073 29 A HN 1.382 nan 8.150 nan 0.000 0.487 30 N N -0.751 117.966 118.700 0.028 0.000 3.057 30 N HA -0.107 4.633 4.740 -0.000 0.000 0.194 30 N C -0.137 175.389 175.510 0.028 0.000 0.872 30 N CA 0.595 53.661 53.050 0.026 0.000 0.916 30 N CB -0.651 37.847 38.487 0.019 0.000 0.864 30 N HN 1.396 nan 8.380 nan 0.000 0.641 31 A N -0.509 122.325 122.820 0.025 0.000 2.539 31 A HA 0.678 4.998 4.320 -0.000 0.000 0.296 31 A C -1.157 176.426 177.584 -0.003 0.000 1.073 31 A CA -0.411 51.638 52.037 0.021 0.000 0.700 31 A CB 1.967 21.001 19.000 0.057 0.000 1.296 31 A HN 0.430 nan 8.150 nan 0.000 0.405 32 V N 1.106 120.995 119.914 -0.042 0.000 2.495 32 V HA 0.492 4.612 4.120 -0.000 0.000 0.298 32 V C -0.564 175.483 176.094 -0.077 0.000 1.031 32 V CA -0.502 61.755 62.300 -0.073 0.000 0.871 32 V CB 1.747 33.484 31.823 -0.144 0.000 0.988 32 V HN 0.667 nan 8.190 nan 0.000 0.432 33 V N 4.029 123.921 119.914 -0.035 0.000 2.311 33 V HA 0.448 4.568 4.120 -0.000 0.000 0.275 33 V C 0.978 177.035 176.094 -0.061 0.000 1.022 33 V CA -0.553 61.728 62.300 -0.032 0.000 0.830 33 V CB 1.262 33.161 31.823 0.127 0.000 1.012 33 V HN 1.015 nan 8.190 nan 0.000 0.452 34 G N 3.951 112.658 108.800 -0.156 0.000 2.150 34 G HA2 0.076 4.036 3.960 -0.000 0.000 0.250 34 G HA3 0.076 4.036 3.960 -0.000 0.000 0.250 34 G C 0.129 175.021 174.900 -0.013 0.000 1.179 34 G CA 0.391 45.362 45.100 -0.216 0.000 0.934 34 G HN 0.887 nan 8.290 nan 0.000 0.453 35 Y N -0.190 120.180 120.300 0.117 0.000 4.538 35 Y HA -0.291 4.259 4.550 -0.000 0.000 0.225 35 Y C 2.112 178.074 175.900 0.103 0.000 1.074 35 Y CA 1.471 59.642 58.100 0.120 0.000 1.942 35 Y CB -1.582 36.968 38.460 0.150 0.000 1.618 35 Y HN 1.819 nan 8.280 nan 0.000 0.642 36 G N -1.345 107.565 108.800 0.183 0.000 2.168 36 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.257 36 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.257 36 G C -0.144 174.872 174.900 0.193 0.000 0.997 36 G CA 0.222 45.420 45.100 0.163 0.000 0.708 36 G HN 0.710 nan 8.290 nan 0.000 0.520 37 V N 1.051 121.099 119.914 0.223 0.000 2.409 37 V HA 0.497 4.617 4.120 -0.000 0.000 0.291 37 V C 0.386 176.639 176.094 0.265 0.000 1.020 37 V CA -1.195 61.253 62.300 0.248 0.000 0.848 37 V CB 1.605 33.586 31.823 0.263 0.000 0.990 37 V HN 0.322 nan 8.190 nan 0.000 0.430 38 W N 7.685 129.048 121.300 0.105 0.000 2.272 38 W HA 0.323 4.983 4.660 -0.000 0.000 0.318 38 W C -2.199 174.410 176.519 0.149 0.000 1.255 38 W CA -2.029 55.363 57.345 0.077 0.000 1.200 38 W CB 1.690 31.173 29.460 0.037 0.000 1.170 38 W HN 0.378 nan 8.180 nan 0.000 0.549 39 P HA -0.058 nan 4.420 nan 0.000 0.265 39 P C -0.763 176.567 177.300 0.051 0.000 1.187 39 P CA 1.108 64.120 63.100 -0.146 0.000 0.766 39 P CB 0.640 32.112 31.700 -0.380 0.000 0.820 40 H N -0.363 118.653 119.070 -0.090 0.000 3.042 40 H HA 0.305 4.861 4.556 -0.000 0.000 0.346 40 H C -0.873 174.362 175.328 -0.156 0.000 1.294 40 H CA -0.834 55.158 56.048 -0.094 0.000 1.141 40 H CB -0.144 29.642 29.762 0.040 0.000 1.872 40 H HN 0.188 nan 8.280 nan 0.000 0.541 41 Y N 0.651 120.979 120.300 0.047 0.000 2.426 41 Y HA 0.093 4.643 4.550 -0.000 0.000 0.344 41 Y C 0.991 176.888 175.900 -0.005 0.000 1.256 41 Y CA -0.230 57.844 58.100 -0.043 0.000 1.451 41 Y CB 0.345 38.794 38.460 -0.019 0.000 1.342 41 Y HN 0.472 nan 8.280 nan 0.000 0.600 42 L N 3.018 124.312 121.223 0.118 0.000 2.455 42 L HA 0.190 4.530 4.340 -0.000 0.000 0.272 42 L C 0.419 177.340 176.870 0.086 0.000 1.174 42 L CA -0.039 54.832 54.840 0.053 0.000 0.869 42 L CB -0.019 42.018 42.059 -0.037 0.000 1.130 42 L HN 0.770 nan 8.230 nan 0.000 0.474 43 T N 3.167 117.778 114.554 0.096 0.000 2.922 43 T HA 0.451 4.801 4.350 -0.000 0.000 0.285 43 T C -1.725 173.000 174.700 0.041 0.000 1.005 43 T CA -1.488 60.655 62.100 0.073 0.000 1.061 43 T CB 1.074 69.990 68.868 0.080 0.000 1.007 43 T HN 0.612 nan 8.240 nan 0.000 0.502 44 P HA -0.149 nan 4.420 nan 0.000 0.222 44 P C 1.353 178.665 177.300 0.021 0.000 1.147 44 P CA 0.992 64.103 63.100 0.018 0.000 0.790 44 P CB 0.135 31.843 31.700 0.012 0.000 0.780 45 Q N -0.216 119.600 119.800 0.027 0.000 2.172 45 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 45 Q C 0.946 176.964 176.000 0.031 0.000 0.964 45 Q CA 1.237 57.056 55.803 0.026 0.000 0.855 45 Q CB -0.888 27.866 28.738 0.027 0.000 0.918 45 Q HN 0.261 nan 8.270 nan 0.000 0.444 46 D N 1.076 121.499 120.400 0.038 0.000 2.367 46 D HA 0.235 4.875 4.640 -0.000 0.000 0.207 46 D C 0.297 176.616 176.300 0.032 0.000 1.034 46 D CA 0.364 54.389 54.000 0.042 0.000 0.861 46 D CB 0.224 41.061 40.800 0.061 0.000 0.943 46 D HN 0.287 nan 8.370 nan 0.000 0.515 47 A N -0.096 122.738 122.820 0.023 0.000 2.406 47 A HA 0.364 4.684 4.320 -0.000 0.000 0.243 47 A C 1.315 178.909 177.584 0.017 0.000 1.082 47 A CA 0.435 52.479 52.037 0.012 0.000 0.786 47 A CB 0.780 19.784 19.000 0.005 0.000 1.029 47 A HN 0.104 nan 8.150 nan 0.000 0.495 48 T N -0.457 114.107 114.554 0.017 0.000 3.250 48 T HA 0.399 4.749 4.350 -0.000 0.000 0.265 48 T C 0.844 175.562 174.700 0.031 0.000 0.973 48 T CA 0.879 62.995 62.100 0.026 0.000 1.040 48 T CB -0.615 68.273 68.868 0.033 0.000 1.167 48 T HN 1.418 nan 8.240 nan 0.000 0.471 49 A N 2.227 125.065 122.820 0.031 0.000 2.520 49 A HA 0.461 4.781 4.320 -0.000 0.000 0.245 49 A C 1.260 178.864 177.584 0.033 0.000 1.072 49 A CA -0.009 52.056 52.037 0.045 0.000 0.761 49 A CB -0.500 18.527 19.000 0.045 0.000 1.004 49 A HN 0.769 nan 8.150 nan 0.000 0.499 50 I N 0.015 120.608 120.570 0.039 0.000 3.793 50 I HA 0.123 4.293 4.170 -0.000 0.000 0.315 50 I C 0.067 176.200 176.117 0.027 0.000 1.275 50 I CA -0.326 60.991 61.300 0.028 0.000 1.214 50 I CB -0.237 37.779 38.000 0.027 0.000 1.018 50 I HN 0.583 nan 8.210 nan 0.000 0.439 51 D N 2.476 122.899 120.400 0.038 0.000 2.313 51 D HA 0.077 4.717 4.640 -0.000 0.000 0.247 51 D C -0.376 175.938 176.300 0.024 0.000 1.094 51 D CA -0.455 53.568 54.000 0.038 0.000 0.925 51 D CB 1.360 42.197 40.800 0.061 0.000 1.188 51 D HN 0.124 nan 8.370 nan 0.000 0.430 52 K N 1.364 121.775 120.400 0.018 0.000 2.416 52 K HA 0.163 4.483 4.320 -0.000 0.000 0.283 52 K C -2.175 174.425 176.600 -0.000 0.000 1.037 52 K CA -1.091 55.196 56.287 -0.000 0.000 0.995 52 K CB 0.248 32.747 32.500 -0.002 0.000 0.938 52 K HN 0.299 nan 8.250 nan 0.000 0.475 53 P HA 0.038 nan 4.420 nan 0.000 0.274 53 P C -0.831 176.445 177.300 -0.041 0.000 1.231 53 P CA -0.464 62.609 63.100 -0.045 0.000 0.790 53 P CB 1.097 32.745 31.700 -0.087 0.000 0.951 54 T N 1.429 115.967 114.554 -0.027 0.000 2.795 54 T HA 0.310 4.660 4.350 -0.000 0.000 0.282 54 T C -0.800 173.921 174.700 0.035 0.000 0.980 54 T CA -0.490 61.615 62.100 0.009 0.000 1.012 54 T CB 0.025 68.915 68.868 0.037 0.000 0.936 54 T HN 0.289 nan 8.240 nan 0.000 0.457 55 Q N 5.137 124.951 119.800 0.024 0.000 2.558 55 Q HA 0.262 4.602 4.340 -0.000 0.000 0.252 55 Q C -1.907 174.155 176.000 0.103 0.000 1.015 55 Q CA -1.866 53.973 55.803 0.061 0.000 0.720 55 Q CB 1.726 30.409 28.738 -0.092 0.000 1.215 55 Q HN 0.503 nan 8.270 nan 0.000 0.500 56 P HA -0.207 nan 4.420 nan 0.000 0.221 56 P C 0.117 177.496 177.300 0.131 0.000 1.145 56 P CA 1.184 64.373 63.100 0.147 0.000 0.795 56 P CB 0.303 32.121 31.700 0.196 0.000 0.775 57 D N -1.467 119.024 120.400 0.151 0.000 3.845 57 D HA -0.253 4.387 4.640 -0.000 0.000 0.144 57 D C 1.322 177.678 176.300 0.095 0.000 0.889 57 D CA 2.831 56.907 54.000 0.126 0.000 1.096 57 D CB -1.572 39.283 40.800 0.092 0.000 0.515 57 D HN 0.227 nan 8.370 nan 0.000 0.525 58 T N -2.567 112.025 114.554 0.064 0.000 2.881 58 T HA -0.036 4.314 4.350 -0.000 0.000 0.270 58 T C 1.894 176.621 174.700 0.045 0.000 1.068 58 T CA 2.185 64.307 62.100 0.037 0.000 1.131 58 T CB -0.422 68.461 68.868 0.025 0.000 0.871 58 T HN 0.202 nan 8.240 nan 0.000 0.479 59 S N 1.188 116.935 115.700 0.079 0.000 2.522 59 S HA 0.052 4.522 4.470 -0.000 0.000 0.227 59 S C 2.224 176.928 174.600 0.175 0.000 0.986 59 S CA 0.786 59.048 58.200 0.103 0.000 0.929 59 S CB -0.200 63.059 63.200 0.099 0.000 0.769 59 S HN 0.881 nan 8.310 nan 0.000 0.529 60 S N 0.805 116.625 115.700 0.199 0.000 2.665 60 S HA 0.188 4.658 4.470 -0.000 0.000 0.240 60 S C 0.353 175.089 174.600 0.226 0.000 1.081 60 S CA -0.424 57.984 58.200 0.346 0.000 0.887 60 S CB -0.170 63.299 63.200 0.448 0.000 0.805 60 S HN 0.248 nan 8.310 nan 0.000 0.486 61 N N 3.859 122.608 118.700 0.082 0.000 3.124 61 N HA 0.293 5.033 4.740 -0.000 0.000 0.284 61 N C -0.244 175.152 175.510 -0.190 0.000 1.209 61 N CA -0.042 52.968 53.050 -0.066 0.000 1.149 61 N CB 0.097 38.551 38.487 -0.054 0.000 1.434 61 N HN 0.684 nan 8.380 nan 0.000 0.529 62 R N -1.071 119.232 120.500 -0.330 0.000 2.817 62 R HA 0.458 4.798 4.340 -0.000 0.000 0.268 62 R C -1.157 174.762 176.300 -0.636 0.000 1.027 62 R CA -0.731 55.113 56.100 -0.426 0.000 0.928 62 R CB 0.571 30.662 30.300 -0.349 0.000 1.228 62 R HN -0.193 nan 8.270 nan 0.000 0.469 63 F N 1.317 121.032 119.950 -0.391 0.000 2.456 63 F HA 0.287 4.814 4.527 -0.000 0.000 0.358 63 F C -0.418 175.143 175.800 -0.399 0.000 1.095 63 F CA 0.355 58.163 58.000 -0.321 0.000 1.216 63 F CB 0.503 39.393 39.000 -0.184 0.000 1.125 63 F HN 0.286 nan 8.300 nan 0.000 0.549 64 Y N 1.276 121.660 120.300 0.140 0.000 2.328 64 Y HA 0.349 4.899 4.550 -0.000 0.000 0.336 64 Y C 0.249 176.168 175.900 0.033 0.000 0.960 64 Y CA -1.105 57.031 58.100 0.060 0.000 1.134 64 Y CB 1.587 40.053 38.460 0.009 0.000 1.166 64 Y HN 0.377 nan 8.280 nan 0.000 0.464 65 T N 5.463 120.111 114.554 0.156 0.000 2.744 65 T HA 0.400 4.750 4.350 -0.000 0.000 0.291 65 T C 0.061 174.777 174.700 0.027 0.000 0.957 65 T CA -0.504 61.623 62.100 0.046 0.000 1.002 65 T CB 0.280 69.155 68.868 0.010 0.000 0.919 65 T HN 0.196 nan 8.240 nan 0.000 0.468 66 L N 2.386 123.582 121.223 -0.046 0.000 2.490 66 L HA 0.344 4.684 4.340 -0.000 0.000 0.245 66 L C 0.847 177.719 176.870 0.004 0.000 1.185 66 L CA -0.257 54.561 54.840 -0.036 0.000 0.813 66 L CB 0.175 42.131 42.059 -0.171 0.000 1.233 66 L HN 0.522 nan 8.230 nan 0.000 0.489 67 D N -0.214 120.230 120.400 0.075 0.000 2.424 67 D HA 0.118 4.758 4.640 -0.000 0.000 0.244 67 D C -0.174 176.169 176.300 0.072 0.000 1.134 67 D CA 0.137 54.185 54.000 0.080 0.000 0.881 67 D CB 0.626 41.492 40.800 0.109 0.000 1.191 67 D HN 0.372 nan 8.370 nan 0.000 0.445 68 S N 2.186 117.903 115.700 0.028 0.000 2.593 68 S HA 0.266 4.736 4.470 -0.000 0.000 0.269 68 S C 0.470 175.072 174.600 0.004 0.000 1.334 68 S CA -0.501 57.696 58.200 -0.005 0.000 1.015 68 S CB 1.100 64.291 63.200 -0.015 0.000 0.912 68 S HN 0.214 nan 8.310 nan 0.000 0.541 69 K N 1.100 121.458 120.400 -0.070 0.000 2.340 69 K HA 0.497 4.817 4.320 -0.000 0.000 0.244 69 K C -0.781 175.794 176.600 -0.043 0.000 0.973 69 K CA -0.527 55.701 56.287 -0.098 0.000 0.828 69 K CB 1.610 33.842 32.500 -0.447 0.000 1.226 69 K HN 0.567 nan 8.250 nan 0.000 0.437 70 M N 1.287 120.953 119.600 0.110 0.000 2.238 70 M HA 0.237 4.717 4.480 -0.000 0.000 0.350 70 M C -0.905 175.640 176.300 0.408 0.000 1.138 70 M CA -0.747 54.671 55.300 0.197 0.000 1.040 70 M CB 1.168 33.875 32.600 0.178 0.000 1.639 70 M HN 0.435 nan 8.290 nan 0.000 0.451 71 W N 5.995 127.398 121.300 0.170 0.000 2.349 71 W HA 0.429 5.089 4.660 -0.000 0.000 0.309 71 W C -1.073 175.583 176.519 0.228 0.000 1.083 71 W CA -0.899 56.633 57.345 0.313 0.000 1.224 71 W CB 0.581 30.178 29.460 0.228 0.000 1.256 71 W HN 0.729 nan 8.180 nan 0.000 0.461 72 N N 1.176 120.180 118.700 0.506 0.000 2.571 72 N HA 0.323 5.063 4.740 -0.000 0.000 0.273 72 N C 0.534 176.145 175.510 0.169 0.000 1.340 72 N CA -0.179 52.975 53.050 0.174 0.000 0.789 72 N CB 1.022 39.602 38.487 0.154 0.000 1.514 72 N HN 0.125 nan 8.380 nan 0.000 0.499 73 S N -1.647 114.084 115.700 0.053 0.000 2.441 73 S HA -0.254 4.216 4.470 -0.000 0.000 0.242 73 S C 1.177 175.842 174.600 0.110 0.000 1.018 73 S CA 1.698 59.934 58.200 0.061 0.000 0.988 73 S CB -1.319 61.892 63.200 0.018 0.000 0.778 73 S HN 0.875 nan 8.310 nan 0.000 0.498 74 T N -1.914 112.710 114.554 0.116 0.000 3.054 74 T HA 0.338 4.688 4.350 -0.000 0.000 0.255 74 T C 0.394 175.141 174.700 0.079 0.000 1.035 74 T CA -0.320 61.832 62.100 0.087 0.000 0.941 74 T CB -0.096 68.805 68.868 0.055 0.000 1.026 74 T HN 0.202 nan 8.240 nan 0.000 0.533 75 S N 1.955 117.744 115.700 0.147 0.000 2.552 75 S HA 0.195 4.665 4.470 -0.000 0.000 0.289 75 S C 0.965 175.486 174.600 -0.131 0.000 1.304 75 S CA -0.344 57.856 58.200 0.001 0.000 1.063 75 S CB 1.046 64.343 63.200 0.162 0.000 0.848 75 S HN 0.426 nan 8.310 nan 0.000 0.499 76 K N 1.217 121.442 120.400 -0.292 0.000 2.348 76 K HA 0.303 4.622 4.320 -0.000 0.000 0.194 76 K C 0.935 177.364 176.600 -0.286 0.000 1.052 76 K CA 0.277 56.447 56.287 -0.195 0.000 1.004 76 K CB 0.486 32.929 32.500 -0.094 0.000 0.873 76 K HN 0.855 nan 8.250 nan 0.000 0.523 77 G N 0.243 108.601 108.800 -0.737 0.000 2.359 77 G HA2 0.067 4.027 3.960 -0.000 0.000 0.314 77 G HA3 0.067 4.027 3.960 -0.000 0.000 0.314 77 G C -2.078 172.289 174.900 -0.889 0.000 1.364 77 G CA -1.060 43.654 45.100 -0.643 0.000 0.978 77 G HN 0.041 nan 8.290 nan 0.000 0.615 78 W N -0.321 120.964 121.300 -0.026 0.000 3.167 78 W HA 0.699 5.359 4.660 -0.000 0.000 0.324 78 W C -0.769 175.661 176.519 -0.150 0.000 1.230 78 W CA -1.199 55.970 57.345 -0.293 0.000 1.184 78 W CB 2.047 31.262 29.460 -0.408 0.000 1.414 78 W HN 0.989 nan 8.180 nan 0.000 0.551 79 W N 0.886 122.006 121.300 -0.300 0.000 3.217 79 W HA 0.644 5.304 4.660 -0.000 0.000 0.323 79 W C -1.866 174.474 176.519 -0.298 0.000 1.216 79 W CA -1.551 55.714 57.345 -0.133 0.000 1.194 79 W CB 1.158 30.555 29.460 -0.106 0.000 1.397 79 W HN 0.404 nan 8.180 nan 0.000 0.537 80 W N 1.696 123.253 121.300 0.428 0.000 2.962 80 W HA 0.482 5.142 4.660 -0.000 0.000 0.341 80 W C -0.688 175.986 176.519 0.257 0.000 1.155 80 W CA -1.096 56.414 57.345 0.276 0.000 1.165 80 W CB 3.015 32.528 29.460 0.089 0.000 1.435 80 W HN 0.132 nan 8.180 nan 0.000 0.546 81 K N 2.014 122.651 120.400 0.395 0.000 2.316 81 K HA 0.652 4.972 4.320 -0.000 0.000 0.251 81 K C -0.853 175.804 176.600 0.095 0.000 0.934 81 K CA -0.844 55.547 56.287 0.172 0.000 0.802 81 K CB 2.449 34.975 32.500 0.045 0.000 1.171 81 K HN 0.259 nan 8.250 nan 0.000 0.426 82 L N 3.722 124.965 121.223 0.033 0.000 2.334 82 L HA 0.397 4.737 4.340 -0.000 0.000 0.276 82 L C -1.573 175.348 176.870 0.085 0.000 1.014 82 L CA -1.923 52.899 54.840 -0.030 0.000 0.815 82 L CB 1.952 43.810 42.059 -0.336 0.000 1.268 82 L HN 0.490 nan 8.230 nan 0.000 0.428 83 P HA -0.071 nan 4.420 nan 0.000 0.245 83 P C 0.671 178.101 177.300 0.216 0.000 1.212 83 P CA 0.435 63.698 63.100 0.272 0.000 0.774 83 P CB 0.333 32.315 31.700 0.470 0.000 0.999 84 D N 1.925 122.417 120.400 0.152 0.000 2.157 84 D HA -0.234 4.406 4.640 -0.000 0.000 0.191 84 D C 2.026 178.439 176.300 0.189 0.000 1.004 84 D CA 2.051 56.156 54.000 0.176 0.000 0.854 84 D CB -0.613 40.234 40.800 0.078 0.000 0.936 84 D HN 0.067 nan 8.370 nan 0.000 0.446 85 A N -0.454 122.463 122.820 0.161 0.000 2.076 85 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 85 A C 2.072 179.723 177.584 0.112 0.000 1.160 85 A CA 1.089 53.227 52.037 0.168 0.000 0.653 85 A CB -0.496 18.596 19.000 0.153 0.000 0.801 85 A HN 0.452 nan 8.150 nan 0.000 0.455 86 L N -0.762 120.534 121.223 0.123 0.000 2.728 86 L HA 0.067 4.407 4.340 -0.000 0.000 0.238 86 L C 1.933 178.937 176.870 0.223 0.000 1.143 86 L CA 0.410 55.308 54.840 0.097 0.000 0.937 86 L CB -0.061 42.011 42.059 0.022 0.000 1.225 86 L HN 0.501 nan 8.230 nan 0.000 0.507 87 K N -0.430 120.126 120.400 0.260 0.000 2.281 87 K HA -0.217 4.103 4.320 -0.000 0.000 0.203 87 K C 0.733 177.545 176.600 0.354 0.000 1.046 87 K CA 1.822 58.321 56.287 0.354 0.000 0.938 87 K CB -0.070 32.709 32.500 0.466 0.000 0.737 87 K HN 0.100 nan 8.250 nan 0.000 0.458 88 D N 0.066 120.581 120.400 0.191 0.000 2.538 88 D HA 0.120 4.760 4.640 -0.000 0.000 0.231 88 D C -0.610 175.709 176.300 0.032 0.000 1.229 88 D CA -0.211 53.858 54.000 0.115 0.000 0.828 88 D CB 0.349 41.201 40.800 0.086 0.000 1.035 88 D HN 0.023 nan 8.370 nan 0.000 0.495 89 M N 0.781 120.352 119.600 -0.050 0.000 2.080 89 M HA 0.371 4.851 4.480 -0.000 0.000 0.350 89 M C 1.291 177.447 176.300 -0.240 0.000 1.143 89 M CA -0.354 54.758 55.300 -0.312 0.000 1.064 89 M CB 0.277 32.344 32.600 -0.888 0.000 1.429 89 M HN 0.161 nan 8.290 nan 0.000 0.418 90 G N 4.206 113.004 108.800 -0.005 0.000 2.629 90 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.335 90 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.335 90 G C 1.097 176.084 174.900 0.145 0.000 1.347 90 G CA 0.072 45.248 45.100 0.128 0.000 0.979 90 G HN 0.589 nan 8.290 nan 0.000 0.534 91 I N -0.118 120.574 120.570 0.203 0.000 2.335 91 I HA -0.097 4.073 4.170 -0.000 0.000 0.251 91 I C 2.533 178.743 176.117 0.155 0.000 1.129 91 I CA 2.049 63.447 61.300 0.163 0.000 1.402 91 I CB -1.237 36.864 38.000 0.167 0.000 1.069 91 I HN 0.462 nan 8.210 nan 0.000 0.424 92 F N 1.944 121.963 119.950 0.115 0.000 2.102 92 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 92 F C 2.465 178.274 175.800 0.016 0.000 1.105 92 F CA 1.815 59.882 58.000 0.111 0.000 1.239 92 F CB -0.668 38.445 39.000 0.188 0.000 0.991 92 F HN 0.060 nan 8.300 nan 0.000 0.474 93 G N 0.005 108.895 108.800 0.150 0.000 2.446 93 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 93 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 93 G C 1.535 176.516 174.900 0.135 0.000 1.168 93 G CA 0.906 46.087 45.100 0.135 0.000 0.771 93 G HN 0.335 nan 8.290 nan 0.000 0.551 94 E N 1.130 121.408 120.200 0.130 0.000 2.058 94 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 94 E C 2.381 179.082 176.600 0.167 0.000 0.997 94 E CA 0.757 57.291 56.400 0.223 0.000 0.801 94 E CB -0.476 29.336 29.700 0.187 0.000 0.746 94 E HN 0.410 nan 8.360 nan 0.000 0.450 95 N N 0.915 119.504 118.700 -0.185 0.000 2.166 95 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 95 N C 2.074 177.253 175.510 -0.551 0.000 1.019 95 N CA 1.488 54.230 53.050 -0.512 0.000 0.856 95 N CB -0.205 37.444 38.487 -1.396 0.000 0.993 95 N HN 0.348 nan 8.380 nan 0.000 0.426 96 M N -1.929 117.324 119.600 -0.578 0.000 2.476 96 M HA 0.032 4.512 4.480 -0.000 0.000 0.262 96 M C 0.856 176.945 176.300 -0.352 0.000 1.079 96 M CA 1.391 56.461 55.300 -0.384 0.000 1.104 96 M CB -0.277 32.053 32.600 -0.451 0.000 1.409 96 M HN -0.142 nan 8.290 nan 0.000 0.467 97 F N -0.941 118.992 119.950 -0.028 0.000 2.582 97 F HA 0.181 4.708 4.527 -0.000 0.000 0.290 97 F C 1.407 177.139 175.800 -0.113 0.000 1.115 97 F CA 0.484 58.449 58.000 -0.058 0.000 1.445 97 F CB -0.261 38.663 39.000 -0.126 0.000 1.126 97 F HN 0.003 nan 8.300 nan 0.000 0.574 98 Y N -1.197 119.125 120.300 0.036 0.000 2.519 98 Y HA 0.026 4.576 4.550 -0.000 0.000 0.287 98 Y C 0.256 175.979 175.900 -0.296 0.000 1.128 98 Y CA 0.533 58.546 58.100 -0.145 0.000 1.282 98 Y CB -0.424 37.873 38.460 -0.272 0.000 1.027 98 Y HN -0.031 nan 8.280 nan 0.000 0.551 99 H N -2.619 116.540 119.070 0.148 0.000 2.569 99 H HA 0.153 4.709 4.556 -0.000 0.000 0.357 99 H C 0.306 175.753 175.328 0.198 0.000 1.153 99 H CA -0.884 55.264 56.048 0.165 0.000 1.193 99 H CB 1.101 30.960 29.762 0.163 0.000 1.602 99 H HN -0.089 nan 8.280 nan 0.000 0.523 100 F N 1.462 121.527 119.950 0.192 0.000 2.128 100 F HA 0.159 4.686 4.527 -0.000 0.000 0.295 100 F C -0.259 175.620 175.800 0.131 0.000 1.100 100 F CA 1.024 59.098 58.000 0.125 0.000 1.260 100 F CB 0.012 39.069 39.000 0.095 0.000 1.009 100 F HN 0.283 nan 8.300 nan 0.000 0.476 101 L N 0.044 121.204 121.223 -0.105 0.000 2.331 101 L HA 0.684 5.024 4.340 -0.000 0.000 0.275 101 L C 0.208 177.040 176.870 -0.064 0.000 1.022 101 L CA -0.440 54.247 54.840 -0.255 0.000 0.812 101 L CB 1.450 43.359 42.059 -0.250 0.000 1.257 101 L HN 0.139 nan 8.230 nan 0.000 0.435 102 G N 1.310 110.017 108.800 -0.154 0.000 2.690 102 G HA2 0.727 4.687 3.960 -0.000 0.000 0.291 102 G HA3 0.727 4.687 3.960 -0.000 0.000 0.291 102 G C -1.983 172.678 174.900 -0.398 0.000 1.403 102 G CA -0.584 44.344 45.100 -0.287 0.000 0.864 102 G HN 0.529 nan 8.290 nan 0.000 0.480 103 R N -0.447 119.687 120.500 -0.610 0.000 2.561 103 R HA 0.652 4.992 4.340 -0.000 0.000 0.266 103 R C -1.721 174.259 176.300 -0.534 0.000 1.091 103 R CA -0.464 55.227 56.100 -0.681 0.000 0.927 103 R CB 1.953 31.758 30.300 -0.825 0.000 1.240 103 R HN 0.879 nan 8.270 nan 0.000 0.449 104 S N 1.531 117.028 115.700 -0.338 0.000 2.565 104 S HA 0.673 5.143 4.470 -0.000 0.000 0.274 104 S C -1.225 173.120 174.600 -0.425 0.000 1.144 104 S CA -0.156 57.829 58.200 -0.357 0.000 0.849 104 S CB 1.565 64.615 63.200 -0.251 0.000 1.103 104 S HN 0.827 nan 8.310 nan 0.000 0.455 105 G N 0.957 109.394 108.800 -0.606 0.000 2.597 105 G HA2 0.799 4.759 3.960 -0.000 0.000 0.317 105 G HA3 0.799 4.759 3.960 -0.000 0.000 0.317 105 G C -2.056 172.292 174.900 -0.919 0.000 1.230 105 G CA -0.543 44.217 45.100 -0.567 0.000 0.996 105 G HN 0.591 nan 8.290 nan 0.000 0.490 106 Y N -1.845 118.265 120.300 -0.317 0.000 2.597 106 Y HA 0.531 5.081 4.550 -0.000 0.000 0.340 106 Y C -0.047 175.614 175.900 -0.398 0.000 1.097 106 Y CA -0.864 57.026 58.100 -0.350 0.000 1.037 106 Y CB 2.401 40.667 38.460 -0.324 0.000 1.305 106 Y HN 0.436 nan 8.280 nan 0.000 0.463 107 T N 2.418 116.864 114.554 -0.181 0.000 2.809 107 T HA 0.517 4.867 4.350 -0.000 0.000 0.296 107 T C -0.997 173.685 174.700 -0.030 0.000 1.015 107 T CA -0.561 61.434 62.100 -0.176 0.000 0.954 107 T CB 0.552 69.283 68.868 -0.227 0.000 0.950 107 T HN 0.330 nan 8.240 nan 0.000 0.450 108 V N 4.236 124.121 119.914 -0.048 0.000 2.370 108 V HA 0.354 4.474 4.120 -0.000 0.000 0.279 108 V C -0.393 175.733 176.094 0.053 0.000 1.029 108 V CA -0.726 61.553 62.300 -0.034 0.000 0.870 108 V CB 0.906 32.630 31.823 -0.166 0.000 0.984 108 V HN 0.842 nan 8.190 nan 0.000 0.451 109 H N 3.785 122.837 119.070 -0.030 0.000 2.762 109 H HA 0.594 5.150 4.556 -0.000 0.000 0.310 109 H C -0.899 174.338 175.328 -0.151 0.000 1.004 109 H CA -0.360 55.633 56.048 -0.091 0.000 1.267 109 H CB 1.410 31.080 29.762 -0.154 0.000 1.437 109 H HN 0.430 nan 8.280 nan 0.000 0.498 110 V N 5.847 125.503 119.914 -0.431 0.000 2.465 110 V HA 0.262 4.382 4.120 -0.000 0.000 0.279 110 V C -0.173 175.652 176.094 -0.448 0.000 1.045 110 V CA -0.478 61.599 62.300 -0.371 0.000 0.938 110 V CB 1.308 32.977 31.823 -0.258 0.000 0.986 110 V HN 0.780 nan 8.190 nan 0.000 0.467 111 Q N 3.166 122.775 119.800 -0.318 0.000 2.333 111 Q HA 0.695 5.035 4.340 -0.000 0.000 0.267 111 Q C -0.827 175.097 176.000 -0.126 0.000 1.012 111 Q CA -0.322 55.344 55.803 -0.228 0.000 0.824 111 Q CB 2.271 30.913 28.738 -0.160 0.000 1.290 111 Q HN 0.770 nan 8.270 nan 0.000 0.449 112 C N 4.216 123.476 119.300 -0.066 0.000 2.968 112 C HA 0.415 4.875 4.460 -0.000 0.000 0.389 112 C C -1.642 173.370 174.990 0.037 0.000 1.068 112 C CA -0.661 58.366 59.018 0.016 0.000 1.272 112 C CB 0.033 27.822 27.740 0.083 0.000 1.711 112 C HN 1.016 nan 8.230 nan 0.000 0.501 113 N N 4.270 122.977 118.700 0.011 0.000 2.384 113 N HA 0.829 5.569 4.740 -0.000 0.000 0.301 113 N C -0.090 175.384 175.510 -0.060 0.000 1.133 113 N CA 0.015 53.058 53.050 -0.012 0.000 0.853 113 N CB 2.431 40.904 38.487 -0.023 0.000 1.241 113 N HN 0.754 nan 8.380 nan 0.000 0.502 114 A N 1.040 123.788 122.820 -0.119 0.000 2.254 114 A HA 0.703 5.023 4.320 -0.000 0.000 0.186 114 A C -0.331 177.073 177.584 -0.301 0.000 1.413 114 A CA 0.516 52.346 52.037 -0.345 0.000 1.742 114 A CB -0.099 18.660 19.000 -0.402 0.000 2.016 114 A HN 1.072 nan 8.150 nan 0.000 0.796 115 S N -1.615 113.957 115.700 -0.213 0.000 2.636 115 S HA 0.426 4.896 4.470 -0.000 0.000 0.268 115 S C -0.630 174.057 174.600 0.146 0.000 1.159 115 S CA -0.055 58.171 58.200 0.044 0.000 0.815 115 S CB 0.851 64.159 63.200 0.179 0.000 1.130 115 S HN 0.401 nan 8.310 nan 0.000 0.471 116 K N -0.241 120.258 120.400 0.165 0.000 2.555 116 K HA 0.214 4.534 4.320 -0.000 0.000 0.193 116 K C -0.370 176.090 176.600 -0.232 0.000 1.032 116 K CA 0.790 57.061 56.287 -0.026 0.000 1.004 116 K CB -0.386 32.055 32.500 -0.099 0.000 0.804 116 K HN 0.545 nan 8.250 nan 0.000 0.496 117 F N -1.050 118.969 119.950 0.115 0.000 2.683 117 F HA 0.205 4.732 4.527 -0.000 0.000 0.306 117 F C 0.170 175.992 175.800 0.038 0.000 1.102 117 F CA -0.567 57.472 58.000 0.067 0.000 1.244 117 F CB 0.307 39.330 39.000 0.038 0.000 1.029 117 F HN -0.069 nan 8.300 nan 0.000 0.545 118 H N 0.465 119.581 119.070 0.076 0.000 2.567 118 H HA 0.617 5.173 4.556 -0.000 0.000 0.345 118 H C -0.320 174.996 175.328 -0.020 0.000 1.169 118 H CA -0.702 55.351 56.048 0.009 0.000 1.227 118 H CB 1.270 31.021 29.762 -0.019 0.000 1.607 118 H HN 0.121 nan 8.280 nan 0.000 0.534 119 Q N 0.661 120.504 119.800 0.071 0.000 2.416 119 Q HA 0.730 5.070 4.340 -0.000 0.000 0.281 119 Q C -1.062 174.958 176.000 0.033 0.000 1.067 119 Q CA -1.381 54.450 55.803 0.047 0.000 0.809 119 Q CB 3.193 31.942 28.738 0.020 0.000 1.418 119 Q HN 0.875 nan 8.270 nan 0.000 0.411 120 G N 0.502 109.374 108.800 0.120 0.000 2.358 120 G HA2 0.455 4.415 3.960 -0.000 0.000 0.301 120 G HA3 0.455 4.415 3.960 -0.000 0.000 0.301 120 G C -1.515 173.643 174.900 0.431 0.000 1.539 120 G CA -0.513 44.745 45.100 0.265 0.000 0.893 120 G HN 0.585 nan 8.290 nan 0.000 0.636 121 T N 0.947 115.811 114.554 0.518 0.000 3.071 121 T HA 0.585 4.935 4.350 -0.000 0.000 0.311 121 T C -0.338 174.543 174.700 0.302 0.000 1.042 121 T CA -0.494 61.823 62.100 0.362 0.000 1.028 121 T CB 1.305 70.297 68.868 0.208 0.000 1.068 121 T HN 0.549 nan 8.240 nan 0.000 0.451 122 L N 3.087 124.430 121.223 0.199 0.000 2.317 122 L HA 0.657 4.997 4.340 -0.000 0.000 0.281 122 L C -0.671 176.313 176.870 0.191 0.000 1.024 122 L CA -1.221 53.649 54.840 0.050 0.000 0.810 122 L CB 1.517 43.481 42.059 -0.159 0.000 1.240 122 L HN 0.413 nan 8.230 nan 0.000 0.427 123 L N 4.485 125.779 121.223 0.118 0.000 2.262 123 L HA 0.474 4.814 4.340 -0.000 0.000 0.288 123 L C -0.665 176.162 176.870 -0.072 0.000 1.035 123 L CA -0.172 54.623 54.840 -0.075 0.000 0.820 123 L CB 1.397 43.429 42.059 -0.045 0.000 1.204 123 L HN 0.254 nan 8.230 nan 0.000 0.424 124 V N 6.296 126.140 119.914 -0.117 0.000 2.350 124 V HA 0.567 4.687 4.120 -0.000 0.000 0.276 124 V C -0.132 175.935 176.094 -0.045 0.000 1.028 124 V CA -0.504 61.767 62.300 -0.049 0.000 0.860 124 V CB 1.334 33.118 31.823 -0.065 0.000 0.990 124 V HN 0.565 nan 8.190 nan 0.000 0.453 125 V N 5.432 125.345 119.914 -0.001 0.000 2.823 125 V HA 0.572 4.692 4.120 -0.000 0.000 0.312 125 V C -0.236 175.853 176.094 -0.009 0.000 1.072 125 V CA -0.769 61.540 62.300 0.014 0.000 0.937 125 V CB 2.336 34.172 31.823 0.022 0.000 1.013 125 V HN 0.689 nan 8.190 nan 0.000 0.430 126 M N 4.844 124.433 119.600 -0.019 0.000 2.072 126 M HA 0.566 5.046 4.480 -0.000 0.000 0.331 126 M C -0.906 175.450 176.300 0.095 0.000 1.004 126 M CA -0.162 55.130 55.300 -0.014 0.000 0.952 126 M CB 1.110 33.557 32.600 -0.256 0.000 1.511 126 M HN 0.481 nan 8.290 nan 0.000 0.422 127 I N 6.588 127.134 120.570 -0.041 0.000 2.354 127 I HA 0.379 4.549 4.170 -0.000 0.000 0.292 127 I C -2.044 173.887 176.117 -0.309 0.000 0.989 127 I CA -1.816 59.175 61.300 -0.515 0.000 1.188 127 I CB 2.083 39.548 38.000 -0.891 0.000 1.342 127 I HN 0.311 nan 8.210 nan 0.000 0.457 128 P HA 0.131 nan 4.420 nan 0.000 0.286 128 P C -0.701 176.370 177.300 -0.381 0.000 1.269 128 P CA 0.004 62.688 63.100 -0.694 0.000 0.787 128 P CB 0.905 32.161 31.700 -0.740 0.000 0.920 129 E N 0.283 120.304 120.200 -0.298 0.000 2.230 129 E HA -0.262 4.088 4.350 -0.000 0.000 0.206 129 E C -0.204 176.359 176.600 -0.061 0.000 1.309 129 E CA 0.779 57.105 56.400 -0.122 0.000 0.697 129 E CB -2.553 27.095 29.700 -0.087 0.000 1.146 129 E HN 0.710 nan 8.360 nan 0.000 0.363 130 H N 1.030 119.974 119.070 -0.210 0.000 3.092 130 H HA 0.149 4.705 4.556 -0.000 0.000 0.263 130 H C 0.527 175.742 175.328 -0.189 0.000 1.611 130 H CA -0.154 55.766 56.048 -0.214 0.000 1.457 130 H CB 0.355 29.957 29.762 -0.267 0.000 1.731 130 H HN 0.199 nan 8.280 nan 0.000 0.532 131 Q N 6.138 125.876 119.800 -0.104 0.000 2.381 131 Q HA 0.125 4.465 4.340 -0.000 0.000 0.243 131 Q C -0.299 175.565 176.000 -0.227 0.000 1.154 131 Q CA -0.550 55.163 55.803 -0.150 0.000 0.899 131 Q CB 0.266 28.961 28.738 -0.072 0.000 1.396 131 Q HN 0.687 nan 8.270 nan 0.000 0.485 132 L N 2.172 123.188 121.223 -0.346 0.000 2.483 132 L HA 0.247 4.587 4.340 -0.000 0.000 0.275 132 L C 0.343 177.118 176.870 -0.158 0.000 1.220 132 L CA -0.238 54.402 54.840 -0.334 0.000 0.833 132 L CB 0.332 42.156 42.059 -0.391 0.000 1.102 132 L HN 0.613 nan 8.230 nan 0.000 0.490 133 A N 1.133 123.888 122.820 -0.109 0.000 2.322 133 A HA 0.782 5.102 4.320 -0.000 0.000 0.327 133 A C -0.216 177.345 177.584 -0.038 0.000 1.134 133 A CA -0.423 51.577 52.037 -0.061 0.000 0.831 133 A CB 1.594 20.562 19.000 -0.054 0.000 1.288 133 A HN 0.715 nan 8.150 nan 0.000 0.472 134 T N -1.692 112.845 114.554 -0.029 0.000 2.918 134 T HA 0.666 5.015 4.350 -0.000 0.000 0.286 134 T C -0.610 174.080 174.700 -0.018 0.000 1.026 134 T CA -0.632 61.454 62.100 -0.023 0.000 1.031 134 T CB 1.212 70.066 68.868 -0.023 0.000 1.046 134 T HN 0.680 nan 8.240 nan 0.000 0.479 135 V N 3.069 122.976 119.914 -0.011 0.000 2.459 135 V HA 0.403 4.523 4.120 -0.000 0.000 0.295 135 V C 0.142 176.234 176.094 -0.002 0.000 1.029 135 V CA -1.043 61.254 62.300 -0.005 0.000 0.874 135 V CB 0.831 32.659 31.823 0.008 0.000 0.985 135 V HN 1.070 nan 8.190 nan 0.000 0.438 136 N N 3.372 122.071 118.700 -0.001 0.000 2.721 136 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 136 N C 0.342 175.852 175.510 -0.001 0.000 1.072 136 N CA 1.053 54.104 53.050 0.002 0.000 0.710 136 N CB -0.677 37.815 38.487 0.008 0.000 0.993 136 N HN 0.846 nan 8.380 nan 0.000 0.547 137 K N -0.283 120.114 120.400 -0.005 0.000 2.676 137 K HA 0.325 4.645 4.320 -0.000 0.000 0.205 137 K C 1.269 177.867 176.600 -0.002 0.000 1.084 137 K CA 0.261 56.545 56.287 -0.005 0.000 1.057 137 K CB 0.765 33.258 32.500 -0.010 0.000 0.791 137 K HN 0.359 nan 8.250 nan 0.000 0.484 138 G N 2.982 111.781 108.800 -0.002 0.000 2.574 138 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.286 138 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.286 138 G C 0.201 175.100 174.900 -0.002 0.000 1.212 138 G CA 0.498 45.597 45.100 -0.001 0.000 0.979 138 G HN 0.503 nan 8.290 nan 0.000 0.557 139 N N 0.378 119.079 118.700 0.001 0.000 2.313 139 N HA 0.258 4.998 4.740 -0.000 0.000 0.207 139 N C 0.397 175.910 175.510 0.005 0.000 1.141 139 N CA 0.630 53.681 53.050 0.001 0.000 0.830 139 N CB 0.299 38.787 38.487 0.002 0.000 1.008 139 N HN 0.634 nan 8.380 nan 0.000 0.481 140 V N 1.699 121.617 119.914 0.006 0.000 2.470 140 V HA 0.122 4.242 4.120 -0.000 0.000 0.276 140 V C -0.006 176.095 176.094 0.013 0.000 1.040 140 V CA -0.478 61.830 62.300 0.013 0.000 1.008 140 V CB 0.243 32.073 31.823 0.012 0.000 0.990 140 V HN 0.290 nan 8.190 nan 0.000 0.477 141 N N 2.760 121.474 118.700 0.024 0.000 2.482 141 N HA 0.566 5.306 4.740 -0.000 0.000 0.279 141 N C 0.143 175.682 175.510 0.049 0.000 1.182 141 N CA -0.387 52.678 53.050 0.025 0.000 0.969 141 N CB 1.419 39.922 38.487 0.026 0.000 1.201 141 N HN 0.771 nan 8.380 nan 0.000 0.523 142 A N 0.201 123.046 122.820 0.043 0.000 2.566 142 A HA 0.356 4.676 4.320 -0.000 0.000 0.245 142 A C 0.960 178.650 177.584 0.177 0.000 1.056 142 A CA 0.252 52.341 52.037 0.086 0.000 0.757 142 A CB -0.712 18.316 19.000 0.046 0.000 0.979 142 A HN 0.604 nan 8.150 nan 0.000 0.508 143 G N 0.760 109.751 108.800 0.319 0.000 2.483 143 G HA2 0.296 4.256 3.960 -0.000 0.000 0.248 143 G HA3 0.296 4.256 3.960 -0.000 0.000 0.248 143 G C 0.537 175.625 174.900 0.313 0.000 1.248 143 G CA 0.048 45.364 45.100 0.360 0.000 0.838 143 G HN 0.841 nan 8.290 nan 0.000 0.566 144 Y N 1.549 121.929 120.300 0.133 0.000 2.102 144 Y HA -0.311 4.239 4.550 -0.000 0.000 0.280 144 Y C 2.764 178.744 175.900 0.134 0.000 1.178 144 Y CA 2.675 60.853 58.100 0.130 0.000 1.146 144 Y CB 0.085 38.538 38.460 -0.011 0.000 0.968 144 Y HN 0.611 nan 8.280 nan 0.000 0.504 145 K N -0.996 119.473 120.400 0.114 0.000 2.063 145 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 145 K C 1.748 178.215 176.600 -0.222 0.000 1.048 145 K CA 2.032 58.248 56.287 -0.119 0.000 0.928 145 K CB -0.535 31.739 32.500 -0.377 0.000 0.713 145 K HN 0.442 nan 8.250 nan 0.000 0.442 146 Y N 0.487 120.859 120.300 0.120 0.000 2.373 146 Y HA -0.083 4.467 4.550 -0.000 0.000 0.293 146 Y C 2.263 178.256 175.900 0.156 0.000 1.129 146 Y CA 1.384 59.544 58.100 0.099 0.000 1.226 146 Y CB -0.324 38.188 38.460 0.088 0.000 1.000 146 Y HN 0.221 nan 8.280 nan 0.000 0.549 147 T N -3.776 110.913 114.554 0.224 0.000 3.163 147 T HA 0.119 4.469 4.350 -0.000 0.000 0.252 147 T C -0.122 174.466 174.700 -0.188 0.000 1.056 147 T CA 0.106 62.266 62.100 0.101 0.000 0.947 147 T CB -0.594 68.236 68.868 -0.063 0.000 1.016 147 T HN 0.295 nan 8.240 nan 0.000 0.554 148 H N 1.262 120.302 119.070 -0.050 0.000 2.616 148 H HA 0.306 4.862 4.556 -0.000 0.000 0.229 148 H C -1.950 173.377 175.328 -0.002 0.000 1.418 148 H CA -1.576 54.428 56.048 -0.073 0.000 1.248 148 H CB 1.087 30.685 29.762 -0.272 0.000 1.822 148 H HN 0.161 nan 8.280 nan 0.000 0.522 149 P HA 0.034 nan 4.420 nan 0.000 0.230 149 P C 1.038 178.366 177.300 0.047 0.000 1.158 149 P CA 1.337 64.435 63.100 -0.003 0.000 0.769 149 P CB 0.749 32.353 31.700 -0.161 0.000 0.807 150 G N 2.159 111.028 108.800 0.115 0.000 2.645 150 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.239 150 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.239 150 G C 0.845 175.864 174.900 0.199 0.000 1.331 150 G CA 0.327 45.520 45.100 0.154 0.000 0.890 150 G HN 0.356 nan 8.290 nan 0.000 0.572 151 E N -0.106 120.209 120.200 0.192 0.000 2.267 151 E HA 0.006 4.356 4.350 -0.000 0.000 0.197 151 E C 2.449 179.250 176.600 0.336 0.000 0.998 151 E CA 1.941 58.487 56.400 0.243 0.000 0.830 151 E CB -0.263 29.521 29.700 0.140 0.000 0.751 151 E HN 1.274 nan 8.360 nan 0.000 0.491 152 A N 1.710 124.639 122.820 0.180 0.000 2.014 152 A HA 0.229 4.549 4.320 -0.000 0.000 0.218 152 A C 1.533 179.067 177.584 -0.084 0.000 1.163 152 A CA 1.079 53.173 52.037 0.095 0.000 0.652 152 A CB -0.890 18.117 19.000 0.012 0.000 0.808 152 A HN 0.530 nan 8.150 nan 0.000 0.449 153 G N -0.912 107.753 108.800 -0.225 0.000 2.641 153 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 153 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 153 G C -0.019 174.400 174.900 -0.802 0.000 1.315 153 G CA 0.297 44.894 45.100 -0.838 0.000 0.907 153 G HN 1.125 nan 8.290 nan 0.000 0.572 154 R N 0.148 119.949 120.500 -1.165 0.000 2.561 154 R HA 0.561 4.901 4.340 -0.000 0.000 0.297 154 R C -0.506 175.319 176.300 -0.793 0.000 0.969 154 R CA -0.515 54.953 56.100 -1.055 0.000 0.879 154 R CB 1.233 30.492 30.300 -1.736 0.000 1.178 154 R HN 0.546 nan 8.270 nan 0.000 0.445 155 E N 3.487 123.410 120.200 -0.461 0.000 2.130 155 E HA 0.146 4.496 4.350 -0.000 0.000 0.284 155 E C -0.500 175.870 176.600 -0.383 0.000 1.018 155 E CA -0.599 55.595 56.400 -0.342 0.000 0.817 155 E CB 1.674 31.292 29.700 -0.136 0.000 1.078 155 E HN 0.356 nan 8.360 nan 0.000 0.396 156 V N 2.604 122.256 119.914 -0.436 0.000 2.585 156 V HA 0.147 4.267 4.120 -0.000 0.000 0.296 156 V C 1.267 177.266 176.094 -0.158 0.000 1.035 156 V CA 1.127 63.287 62.300 -0.233 0.000 1.084 156 V CB 0.823 32.606 31.823 -0.066 0.000 0.953 156 V HN 1.063 nan 8.190 nan 0.000 0.483 157 G N 3.669 112.427 108.800 -0.071 0.000 2.171 157 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.238 157 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.238 157 G C 0.482 175.351 174.900 -0.051 0.000 1.039 157 G CA 0.812 45.888 45.100 -0.040 0.000 0.759 157 G HN 1.204 nan 8.290 nan 0.000 0.501 158 T N -4.524 109.989 114.554 -0.067 0.000 3.115 158 T HA 0.274 4.624 4.350 -0.000 0.000 0.256 158 T C 0.713 175.389 174.700 -0.040 0.000 0.970 158 T CA 0.442 62.512 62.100 -0.050 0.000 1.010 158 T CB 0.261 69.094 68.868 -0.059 0.000 1.151 158 T HN 0.208 nan 8.240 nan 0.000 0.479 159 Q N 2.458 122.224 119.800 -0.056 0.000 2.247 159 Q HA 0.264 4.604 4.340 -0.000 0.000 0.288 159 Q C -0.293 175.690 176.000 -0.029 0.000 1.079 159 Q CA 0.096 55.875 55.803 -0.040 0.000 0.932 159 Q CB 0.935 29.641 28.738 -0.053 0.000 1.133 159 Q HN 0.339 nan 8.270 nan 0.000 0.377 160 V N 4.311 124.216 119.914 -0.015 0.000 2.446 160 V HA -0.058 4.062 4.120 -0.000 0.000 0.276 160 V C 0.827 176.906 176.094 -0.027 0.000 1.030 160 V CA 0.075 62.367 62.300 -0.012 0.000 1.033 160 V CB -0.239 31.585 31.823 0.001 0.000 0.993 160 V HN 0.660 nan 8.190 nan 0.000 0.477 161 E N 3.961 124.138 120.200 -0.037 0.000 2.604 161 E HA -0.044 4.306 4.350 -0.000 0.000 0.267 161 E C 0.052 176.610 176.600 -0.070 0.000 0.970 161 E CA 0.381 56.742 56.400 -0.065 0.000 0.956 161 E CB 0.305 29.978 29.700 -0.045 0.000 0.939 161 E HN 0.660 nan 8.360 nan 0.000 0.465 162 N N 0.782 119.405 118.700 -0.129 0.000 2.455 162 N HA 0.013 4.753 4.740 -0.000 0.000 0.278 162 N C 0.147 175.584 175.510 -0.123 0.000 1.291 162 N CA -0.577 52.410 53.050 -0.104 0.000 0.780 162 N CB 1.572 39.994 38.487 -0.109 0.000 1.520 162 N HN 0.514 nan 8.380 nan 0.000 0.486 163 E N 0.260 120.426 120.200 -0.057 0.000 2.085 163 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 163 E C 0.139 176.702 176.600 -0.062 0.000 0.994 163 E CA 1.171 57.547 56.400 -0.040 0.000 0.801 163 E CB 0.216 29.916 29.700 0.001 0.000 0.743 163 E HN 0.377 nan 8.360 nan 0.000 0.453 164 K N 0.760 121.117 120.400 -0.073 0.000 2.437 164 K HA 0.040 4.360 4.320 -0.000 0.000 0.198 164 K C 0.173 176.587 176.600 -0.311 0.000 1.024 164 K CA -0.005 56.252 56.287 -0.049 0.000 1.148 164 K CB 0.305 32.924 32.500 0.198 0.000 0.860 164 K HN 0.070 nan 8.250 nan 0.000 0.515 165 Q N 2.401 121.902 119.800 -0.498 0.000 2.286 165 Q HA 0.077 4.417 4.340 -0.000 0.000 0.267 165 Q C -2.352 173.513 176.000 -0.226 0.000 1.028 165 Q CA -1.678 53.778 55.803 -0.577 0.000 0.901 165 Q CB 0.774 29.254 28.738 -0.431 0.000 1.183 165 Q HN -0.018 nan 8.270 nan 0.000 0.392 166 P HA -0.021 nan 4.420 nan 0.000 0.272 166 P C -0.794 176.511 177.300 0.009 0.000 1.254 166 P CA -0.339 62.747 63.100 -0.023 0.000 0.795 166 P CB 0.548 32.269 31.700 0.035 0.000 1.022 167 S N -0.133 115.596 115.700 0.049 0.000 2.572 167 S HA 0.046 4.516 4.470 -0.000 0.000 0.279 167 S C 0.354 175.120 174.600 0.276 0.000 1.341 167 S CA 0.030 58.303 58.200 0.122 0.000 1.043 167 S CB -0.452 62.815 63.200 0.111 0.000 0.887 167 S HN 0.271 nan 8.310 nan 0.000 0.516 168 D N 1.347 121.912 120.400 0.275 0.000 2.501 168 D HA 0.245 4.885 4.640 -0.000 0.000 0.224 168 D C -0.984 175.558 176.300 0.403 0.000 1.202 168 D CA -0.182 54.045 54.000 0.378 0.000 0.829 168 D CB 0.236 41.137 40.800 0.167 0.000 1.023 168 D HN 0.513 nan 8.370 nan 0.000 0.499 169 D N 1.246 121.798 120.400 0.252 0.000 2.453 169 D HA -0.009 4.631 4.640 -0.000 0.000 0.223 169 D C 1.534 177.624 176.300 -0.350 0.000 1.183 169 D CA -0.095 53.927 54.000 0.037 0.000 0.933 169 D CB 0.734 41.466 40.800 -0.113 0.000 1.038 169 D HN 0.187 nan 8.370 nan 0.000 0.513 170 N N 2.735 121.303 118.700 -0.219 0.000 2.166 170 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 170 N C 1.751 177.071 175.510 -0.317 0.000 1.019 170 N CA 0.841 53.579 53.050 -0.521 0.000 0.856 170 N CB -0.626 37.821 38.487 -0.067 0.000 0.993 170 N HN 0.599 nan 8.380 nan 0.000 0.426 171 W N 0.284 121.446 121.300 -0.229 0.000 2.611 171 W HA 0.195 4.855 4.660 -0.000 0.000 0.251 171 W C 0.314 176.741 176.519 -0.153 0.000 1.265 171 W CA -0.063 57.193 57.345 -0.149 0.000 1.295 171 W CB -0.730 28.680 29.460 -0.083 0.000 1.129 171 W HN 0.011 nan 8.180 nan 0.000 0.630 172 L N 1.594 122.313 121.223 -0.840 0.000 2.965 172 L HA 0.190 4.530 4.340 -0.000 0.000 0.254 172 L C 0.301 176.886 176.870 -0.475 0.000 1.220 172 L CA -0.114 54.258 54.840 -0.779 0.000 1.023 172 L CB -1.036 40.426 42.059 -0.994 0.000 1.355 172 L HN -0.018 nan 8.230 nan 0.000 0.545 173 N N -0.265 118.140 118.700 -0.491 0.000 2.678 173 N HA -0.298 4.442 4.740 -0.000 0.000 0.250 173 N C -0.032 175.365 175.510 -0.187 0.000 1.136 173 N CA 0.764 53.596 53.050 -0.363 0.000 0.757 173 N CB -0.955 37.490 38.487 -0.070 0.000 1.135 173 N HN 0.315 nan 8.380 nan 0.000 0.565 174 F N -2.234 117.684 119.950 -0.054 0.000 3.006 174 F HA -0.281 4.246 4.527 -0.000 0.000 0.289 174 F C 0.939 176.644 175.800 -0.159 0.000 0.772 174 F CA 1.261 59.198 58.000 -0.105 0.000 1.162 174 F CB -2.057 36.858 39.000 -0.142 0.000 1.382 174 F HN 0.454 nan 8.300 nan 0.000 0.406 175 D N -1.970 118.419 120.400 -0.018 0.000 2.567 175 D HA 0.407 5.047 4.640 -0.000 0.000 0.268 175 D C 1.259 177.519 176.300 -0.067 0.000 1.448 175 D CA 0.582 54.560 54.000 -0.038 0.000 0.811 175 D CB 0.144 40.953 40.800 0.017 0.000 1.192 175 D HN 0.690 nan 8.370 nan 0.000 0.488 176 G N 0.221 108.939 108.800 -0.136 0.000 2.131 176 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.223 176 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.223 176 G C 0.240 175.053 174.900 -0.146 0.000 0.990 176 G CA 0.342 45.349 45.100 -0.156 0.000 0.671 176 G HN 0.973 nan 8.290 nan 0.000 0.521 177 T N -1.736 112.730 114.554 -0.146 0.000 2.916 177 T HA 0.751 5.101 4.350 -0.000 0.000 0.292 177 T C 0.111 174.719 174.700 -0.152 0.000 1.055 177 T CA -1.015 61.020 62.100 -0.108 0.000 1.009 177 T CB 2.393 71.240 68.868 -0.035 0.000 1.118 177 T HN 0.500 nan 8.240 nan 0.000 0.497 178 L N 2.793 123.953 121.223 -0.105 0.000 2.380 178 L HA 0.247 4.587 4.340 -0.000 0.000 0.273 178 L C 1.747 178.589 176.870 -0.047 0.000 1.138 178 L CA -0.791 54.003 54.840 -0.076 0.000 0.832 178 L CB 0.837 42.891 42.059 -0.007 0.000 1.124 178 L HN 0.694 nan 8.230 nan 0.000 0.454 179 L N 3.714 124.919 121.223 -0.030 0.000 2.051 179 L HA -0.152 4.188 4.340 -0.000 0.000 0.214 179 L C 2.140 179.013 176.870 0.006 0.000 1.076 179 L CA 2.388 57.221 54.840 -0.012 0.000 0.758 179 L CB -0.718 41.361 42.059 0.033 0.000 0.890 179 L HN 0.789 nan 8.230 nan 0.000 0.433 180 G N -0.963 107.853 108.800 0.027 0.000 2.479 180 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 180 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 180 G C 1.226 176.116 174.900 -0.017 0.000 1.115 180 G CA 0.876 45.989 45.100 0.023 0.000 0.757 180 G HN 0.522 nan 8.290 nan 0.000 0.560 181 N N -0.037 118.639 118.700 -0.040 0.000 2.270 181 N HA 0.166 4.906 4.740 -0.000 0.000 0.198 181 N C 1.828 177.259 175.510 -0.133 0.000 1.117 181 N CA -0.123 52.877 53.050 -0.084 0.000 0.845 181 N CB 0.346 38.783 38.487 -0.083 0.000 0.980 181 N HN 0.261 nan 8.380 nan 0.000 0.486 182 L N 0.056 121.228 121.223 -0.085 0.000 2.265 182 L HA -0.079 4.261 4.340 -0.000 0.000 0.215 182 L C 1.210 177.997 176.870 -0.139 0.000 1.117 182 L CA 0.513 55.339 54.840 -0.024 0.000 0.782 182 L CB -0.119 41.946 42.059 0.009 0.000 0.914 182 L HN 0.091 nan 8.230 nan 0.000 0.441 183 L N -0.716 120.333 121.223 -0.289 0.000 2.549 183 L HA -0.183 4.157 4.340 -0.000 0.000 0.230 183 L C 2.053 178.806 176.870 -0.194 0.000 1.162 183 L CA 1.062 55.578 54.840 -0.541 0.000 0.834 183 L CB -0.561 41.237 42.059 -0.435 0.000 0.947 183 L HN 0.195 nan 8.230 nan 0.000 0.452 184 I N -1.632 118.805 120.570 -0.221 0.000 2.830 184 I HA -0.074 4.096 4.170 -0.000 0.000 0.263 184 I C 0.721 176.737 176.117 -0.168 0.000 1.230 184 I CA 0.547 61.715 61.300 -0.221 0.000 1.480 184 I CB -0.162 37.613 38.000 -0.375 0.000 1.095 184 I HN -0.143 nan 8.210 nan 0.000 0.455 185 F N 1.901 121.884 119.950 0.054 0.000 2.408 185 F HA 0.473 5.000 4.527 -0.000 0.000 0.325 185 F C -1.859 173.982 175.800 0.068 0.000 1.082 185 F CA -3.115 54.924 58.000 0.064 0.000 1.032 185 F CB -0.586 38.443 39.000 0.049 0.000 1.259 185 F HN -0.193 nan 8.300 nan 0.000 0.503 186 P HA 0.073 nan 4.420 nan 0.000 0.263 186 P C -0.842 176.490 177.300 0.054 0.000 1.195 186 P CA 0.750 63.822 63.100 -0.047 0.000 0.762 186 P CB 0.065 31.624 31.700 -0.236 0.000 0.799 187 H N 0.981 119.988 119.070 -0.106 0.000 2.932 187 H HA 0.539 5.095 4.556 -0.000 0.000 0.307 187 H C -1.507 173.725 175.328 -0.160 0.000 1.391 187 H CA -0.832 55.128 56.048 -0.148 0.000 1.130 187 H CB 1.310 30.962 29.762 -0.185 0.000 1.836 187 H HN 0.374 nan 8.280 nan 0.000 0.522 188 Q N 0.207 119.886 119.800 -0.201 0.000 2.534 188 Q HA 0.424 4.764 4.340 -0.000 0.000 0.290 188 Q C -1.715 174.191 176.000 -0.157 0.000 0.991 188 Q CA -0.779 54.923 55.803 -0.168 0.000 0.783 188 Q CB 3.267 31.944 28.738 -0.102 0.000 1.470 188 Q HN 0.389 nan 8.270 nan 0.000 0.406 189 F N 0.797 120.788 119.950 0.068 0.000 2.532 189 F HA 0.534 5.061 4.527 -0.000 0.000 0.321 189 F C -0.021 175.804 175.800 0.042 0.000 1.089 189 F CA -0.592 57.453 58.000 0.075 0.000 0.926 189 F CB 1.345 40.399 39.000 0.091 0.000 1.168 189 F HN 0.287 nan 8.300 nan 0.000 0.459 190 I N 3.195 123.917 120.570 0.253 0.000 2.412 190 I HA 0.192 4.362 4.170 -0.000 0.000 0.279 190 I C -0.569 175.673 176.117 0.208 0.000 1.063 190 I CA -0.466 60.930 61.300 0.160 0.000 1.193 190 I CB 0.523 38.573 38.000 0.083 0.000 1.370 190 I HN 0.429 nan 8.210 nan 0.000 0.479 191 N N 6.304 125.108 118.700 0.174 0.000 2.462 191 N HA 0.266 5.006 4.740 -0.000 0.000 0.242 191 N C 0.996 176.581 175.510 0.125 0.000 1.010 191 N CA -0.234 52.902 53.050 0.143 0.000 0.939 191 N CB 1.071 39.599 38.487 0.069 0.000 1.127 191 N HN 0.523 nan 8.380 nan 0.000 0.509 192 L N 2.698 124.018 121.223 0.162 0.000 2.211 192 L HA -0.287 4.053 4.340 -0.000 0.000 0.216 192 L C 2.081 178.991 176.870 0.068 0.000 1.092 192 L CA 1.512 56.426 54.840 0.123 0.000 0.767 192 L CB -0.285 41.856 42.059 0.137 0.000 0.894 192 L HN 0.623 nan 8.230 nan 0.000 0.437 193 R N -1.314 119.216 120.500 0.050 0.000 2.236 193 R HA 0.016 4.356 4.340 -0.000 0.000 0.208 193 R C 1.785 178.093 176.300 0.013 0.000 1.036 193 R CA 1.206 57.315 56.100 0.015 0.000 1.001 193 R CB -0.245 30.054 30.300 -0.002 0.000 0.896 193 R HN 0.136 nan 8.270 nan 0.000 0.464 194 S N 0.016 115.734 115.700 0.029 0.000 2.691 194 S HA 0.121 4.590 4.470 -0.000 0.000 0.241 194 S C 0.071 174.691 174.600 0.033 0.000 1.077 194 S CA -0.017 58.199 58.200 0.027 0.000 0.900 194 S CB 0.036 63.254 63.200 0.030 0.000 0.805 194 S HN 0.526 nan 8.310 nan 0.000 0.529 195 N N 1.697 120.425 118.700 0.046 0.000 2.455 195 N HA 0.295 5.035 4.740 -0.000 0.000 0.278 195 N C -1.261 174.274 175.510 0.042 0.000 1.291 195 N CA -0.676 52.398 53.050 0.041 0.000 0.780 195 N CB 0.758 39.270 38.487 0.043 0.000 1.520 195 N HN 0.171 nan 8.380 nan 0.000 0.486 196 N N -2.012 116.702 118.700 0.023 0.000 2.197 196 N HA 0.167 4.907 4.740 -0.000 0.000 0.228 196 N C -1.108 174.383 175.510 -0.032 0.000 1.212 196 N CA -0.288 52.769 53.050 0.012 0.000 0.883 196 N CB 0.126 38.618 38.487 0.008 0.000 1.107 196 N HN 0.676 nan 8.380 nan 0.000 0.519 197 S N -1.786 113.883 115.700 -0.051 0.000 2.595 197 S HA 0.822 5.292 4.470 -0.000 0.000 0.270 197 S C -1.739 172.780 174.600 -0.134 0.000 1.145 197 S CA -0.667 57.431 58.200 -0.170 0.000 0.825 197 S CB 1.183 64.247 63.200 -0.227 0.000 1.107 197 S HN 0.496 nan 8.310 nan 0.000 0.461 198 A N 0.756 123.438 122.820 -0.230 0.000 2.449 198 A HA 0.878 5.198 4.320 -0.000 0.000 0.302 198 A C -0.634 176.877 177.584 -0.121 0.000 1.048 198 A CA -0.748 51.213 52.037 -0.126 0.000 0.708 198 A CB 1.833 20.767 19.000 -0.109 0.000 1.274 198 A HN 0.930 nan 8.150 nan 0.000 0.410 199 T N 2.223 116.768 114.554 -0.016 0.000 2.881 199 T HA 0.599 4.949 4.350 -0.000 0.000 0.291 199 T C -1.065 173.618 174.700 -0.029 0.000 0.990 199 T CA -0.110 62.023 62.100 0.054 0.000 0.976 199 T CB 0.595 69.558 68.868 0.159 0.000 0.970 199 T HN 0.443 nan 8.240 nan 0.000 0.438 200 L N 3.773 124.950 121.223 -0.077 0.000 2.381 200 L HA 0.647 4.987 4.340 -0.000 0.000 0.274 200 L C -0.943 175.799 176.870 -0.213 0.000 0.988 200 L CA -0.639 54.107 54.840 -0.157 0.000 0.824 200 L CB 1.706 43.639 42.059 -0.209 0.000 1.263 200 L HN 0.537 nan 8.230 nan 0.000 0.410 201 I N 4.076 124.489 120.570 -0.262 0.000 2.330 201 I HA 0.496 4.666 4.170 -0.000 0.000 0.289 201 I C -0.281 175.586 176.117 -0.416 0.000 1.001 201 I CA -0.512 60.548 61.300 -0.399 0.000 1.193 201 I CB 1.769 39.404 38.000 -0.609 0.000 1.345 201 I HN 0.320 nan 8.210 nan 0.000 0.461 202 V N 5.997 125.639 119.914 -0.454 0.000 2.555 202 V HA 0.792 4.912 4.120 -0.000 0.000 0.302 202 V C -2.648 173.293 176.094 -0.255 0.000 1.038 202 V CA -2.013 60.017 62.300 -0.449 0.000 0.887 202 V CB 1.614 32.823 31.823 -1.024 0.000 0.991 202 V HN 0.481 nan 8.190 nan 0.000 0.434 203 P HA 0.253 nan 4.420 nan 0.000 0.279 203 P C -1.285 176.176 177.300 0.269 0.000 1.276 203 P CA -0.481 62.654 63.100 0.059 0.000 0.801 203 P CB 0.834 32.623 31.700 0.147 0.000 1.127 204 Y N 0.488 120.800 120.300 0.021 0.000 2.402 204 Y HA 0.316 4.866 4.550 -0.000 0.000 0.333 204 Y C -0.691 175.260 175.900 0.086 0.000 1.076 204 Y CA 0.281 58.419 58.100 0.064 0.000 1.299 204 Y CB 0.271 38.664 38.460 -0.112 0.000 1.197 204 Y HN -0.007 nan 8.280 nan 0.000 0.517 205 V N 7.421 127.079 119.914 -0.426 0.000 2.483 205 V HA 0.456 4.576 4.120 -0.000 0.000 0.297 205 V C -0.743 174.933 176.094 -0.698 0.000 1.027 205 V CA -0.734 61.313 62.300 -0.423 0.000 0.855 205 V CB 1.434 33.051 31.823 -0.343 0.000 0.995 205 V HN 0.890 nan 8.190 nan 0.000 0.424 206 N N 2.552 120.974 118.700 -0.464 0.000 3.322 206 N HA 0.447 5.187 4.740 -0.000 0.000 0.233 206 N C 0.149 175.595 175.510 -0.106 0.000 1.399 206 N CA 0.104 52.965 53.050 -0.316 0.000 0.894 206 N CB 2.000 40.243 38.487 -0.407 0.000 1.440 206 N HN 0.533 nan 8.380 nan 0.000 0.503 207 A N -0.112 122.683 122.820 -0.043 0.000 2.251 207 A HA 0.326 4.646 4.320 -0.000 0.000 0.209 207 A C 0.355 177.956 177.584 0.029 0.000 1.187 207 A CA 0.986 53.016 52.037 -0.011 0.000 0.823 207 A CB -0.425 18.565 19.000 -0.017 0.000 0.846 207 A HN 0.630 nan 8.150 nan 0.000 0.486 208 V N -4.773 115.181 119.914 0.066 0.000 2.823 208 V HA 0.500 4.620 4.120 -0.000 0.000 0.312 208 V C -2.035 174.158 176.094 0.165 0.000 1.072 208 V CA -1.787 60.568 62.300 0.092 0.000 0.937 208 V CB 1.731 33.604 31.823 0.083 0.000 1.013 208 V HN 0.046 nan 8.190 nan 0.000 0.430 209 P HA -0.034 nan 4.420 nan 0.000 0.218 209 P C 0.287 177.571 177.300 -0.028 0.000 1.149 209 P CA 1.379 64.529 63.100 0.084 0.000 0.817 209 P CB 0.300 32.013 31.700 0.022 0.000 0.785 210 M N -2.006 117.582 119.600 -0.019 0.000 2.622 210 M HA 0.423 4.903 4.480 -0.000 0.000 0.276 210 M C -1.155 175.131 176.300 -0.023 0.000 1.265 210 M CA -0.655 54.566 55.300 -0.132 0.000 0.850 210 M CB 2.886 35.372 32.600 -0.190 0.000 1.720 210 M HN -0.290 nan 8.290 nan 0.000 0.465 211 D N -0.293 120.076 120.400 -0.051 0.000 2.643 211 D HA 0.293 4.933 4.640 -0.000 0.000 0.283 211 D C -1.479 174.723 176.300 -0.164 0.000 1.242 211 D CA -0.187 53.782 54.000 -0.052 0.000 0.863 211 D CB 2.365 43.259 40.800 0.155 0.000 1.382 211 D HN 0.485 nan 8.370 nan 0.000 0.444 212 S N 0.654 116.255 115.700 -0.164 0.000 2.481 212 S HA 0.169 4.639 4.470 -0.000 0.000 0.276 212 S C 1.397 176.020 174.600 0.038 0.000 1.247 212 S CA -0.173 57.953 58.200 -0.124 0.000 1.053 212 S CB 0.142 63.361 63.200 0.031 0.000 0.925 212 S HN 0.389 nan 8.310 nan 0.000 0.491 213 M N 4.501 124.111 119.600 0.016 0.000 2.558 213 M HA 0.021 4.501 4.480 -0.000 0.000 0.255 213 M C 1.443 177.782 176.300 0.066 0.000 1.113 213 M CA 0.412 55.741 55.300 0.048 0.000 1.097 213 M CB 0.003 32.614 32.600 0.018 0.000 1.426 213 M HN 0.576 nan 8.290 nan 0.000 0.488 214 V N 1.023 120.979 119.914 0.070 0.000 2.535 214 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 214 V C 2.248 178.536 176.094 0.323 0.000 1.045 214 V CA 1.512 63.903 62.300 0.152 0.000 1.058 214 V CB -0.490 31.421 31.823 0.145 0.000 0.689 214 V HN 0.533 nan 8.190 nan 0.000 0.461 215 R N -0.546 120.136 120.500 0.303 0.000 2.397 215 R HA 0.149 4.489 4.340 -0.000 0.000 0.241 215 R C 0.304 176.827 176.300 0.372 0.000 0.914 215 R CA -0.082 56.247 56.100 0.381 0.000 1.071 215 R CB 0.056 30.526 30.300 0.283 0.000 1.116 215 R HN 0.502 nan 8.270 nan 0.000 0.524 216 H N 1.095 120.272 119.070 0.178 0.000 2.906 216 H HA 0.405 4.961 4.556 -0.000 0.000 0.324 216 H C -1.346 174.028 175.328 0.076 0.000 0.973 216 H CA -1.435 54.674 56.048 0.102 0.000 1.321 216 H CB 0.962 30.759 29.762 0.059 0.000 1.535 216 H HN -0.036 nan 8.280 nan 0.000 0.518 217 N N 4.337 123.107 118.700 0.117 0.000 2.414 217 N HA 0.082 4.822 4.740 -0.000 0.000 0.256 217 N C 0.692 176.054 175.510 -0.246 0.000 1.029 217 N CA -0.231 52.780 53.050 -0.066 0.000 0.948 217 N CB 0.955 39.390 38.487 -0.088 0.000 1.102 217 N HN 0.678 nan 8.380 nan 0.000 0.496 218 N N 1.113 119.623 118.700 -0.317 0.000 2.173 218 N HA -0.053 4.687 4.740 -0.000 0.000 0.184 218 N C -0.083 175.182 175.510 -0.409 0.000 1.025 218 N CA 1.033 53.803 53.050 -0.467 0.000 0.852 218 N CB 0.227 38.476 38.487 -0.397 0.000 0.998 218 N HN 0.495 nan 8.380 nan 0.000 0.427 219 W N 0.484 121.712 121.300 -0.121 0.000 2.781 219 W HA 0.461 5.121 4.660 -0.000 0.000 0.345 219 W C -0.503 175.947 176.519 -0.115 0.000 1.085 219 W CA -0.504 56.769 57.345 -0.119 0.000 1.198 219 W CB 1.562 30.960 29.460 -0.102 0.000 1.423 219 W HN -0.364 nan 8.180 nan 0.000 0.532 220 S N 2.197 118.010 115.700 0.189 0.000 2.594 220 S HA 0.443 4.913 4.470 -0.000 0.000 0.296 220 S C -1.511 173.165 174.600 0.126 0.000 1.124 220 S CA -0.657 57.612 58.200 0.115 0.000 1.011 220 S CB 1.070 64.303 63.200 0.056 0.000 1.016 220 S HN 0.369 nan 8.310 nan 0.000 0.485 221 L N 5.346 126.687 121.223 0.197 0.000 2.257 221 L HA 0.636 4.976 4.340 -0.000 0.000 0.290 221 L C -1.110 175.966 176.870 0.343 0.000 1.044 221 L CA -0.106 54.851 54.840 0.194 0.000 0.810 221 L CB 0.607 42.758 42.059 0.155 0.000 1.193 221 L HN 0.423 nan 8.230 nan 0.000 0.425 222 V N 7.009 127.067 119.914 0.240 0.000 2.448 222 V HA 0.495 4.615 4.120 -0.000 0.000 0.295 222 V C 0.014 176.276 176.094 0.279 0.000 1.025 222 V CA -0.437 62.052 62.300 0.316 0.000 0.859 222 V CB 1.665 33.628 31.823 0.234 0.000 0.988 222 V HN 0.599 nan 8.190 nan 0.000 0.431 223 I N 5.975 126.771 120.570 0.377 0.000 2.410 223 I HA 0.478 4.648 4.170 -0.000 0.000 0.286 223 I C -1.062 175.248 176.117 0.323 0.000 1.009 223 I CA -0.407 61.088 61.300 0.324 0.000 1.111 223 I CB 1.695 39.936 38.000 0.402 0.000 1.262 223 I HN 0.326 nan 8.210 nan 0.000 0.443 224 I N 8.347 129.027 120.570 0.184 0.000 2.410 224 I HA 0.335 4.505 4.170 -0.000 0.000 0.286 224 I C -2.367 173.797 176.117 0.080 0.000 1.009 224 I CA -2.602 58.769 61.300 0.119 0.000 1.111 224 I CB 1.816 39.882 38.000 0.110 0.000 1.262 224 I HN 0.237 nan 8.210 nan 0.000 0.443 225 P HA 0.079 nan 4.420 nan 0.000 0.274 225 P C 0.930 178.328 177.300 0.162 0.000 1.291 225 P CA -0.018 63.122 63.100 0.066 0.000 0.815 225 P CB 0.957 32.718 31.700 0.101 0.000 0.897 226 V N 1.108 121.138 119.914 0.194 0.000 3.235 226 V HA 0.118 4.238 4.120 -0.000 0.000 0.259 226 V C 0.626 176.823 176.094 0.172 0.000 1.133 226 V CA 0.652 63.060 62.300 0.181 0.000 1.128 226 V CB -0.632 31.321 31.823 0.216 0.000 0.757 226 V HN 0.364 nan 8.190 nan 0.000 0.469 227 C N 1.697 121.132 119.300 0.225 0.000 2.346 227 C HA 0.457 4.917 4.460 -0.000 0.000 0.326 227 C C 0.138 175.309 174.990 0.301 0.000 1.224 227 C CA -0.894 58.246 59.018 0.204 0.000 1.408 227 C CB 0.632 28.469 27.740 0.163 0.000 2.089 227 C HN 0.672 nan 8.230 nan 0.000 0.456 228 Q N 2.038 121.973 119.800 0.226 0.000 2.304 228 Q HA 0.102 4.442 4.340 -0.000 0.000 0.301 228 Q C -0.270 175.806 176.000 0.128 0.000 1.063 228 Q CA -0.029 55.909 55.803 0.224 0.000 0.947 228 Q CB 0.518 29.329 28.738 0.122 0.000 1.201 228 Q HN 0.739 nan 8.270 nan 0.000 0.389 229 L N 4.464 125.680 121.223 -0.012 0.000 2.410 229 L HA 0.094 4.434 4.340 -0.000 0.000 0.273 229 L C -0.951 175.794 176.870 -0.209 0.000 1.144 229 L CA 1.054 55.652 54.840 -0.403 0.000 0.863 229 L CB 0.617 42.018 42.059 -1.096 0.000 1.140 229 L HN 0.685 nan 8.230 nan 0.000 0.463 230 Q N 3.709 123.413 119.800 -0.161 0.000 2.379 230 Q HA 0.764 5.104 4.340 -0.000 0.000 0.278 230 Q C -1.185 174.702 176.000 -0.187 0.000 1.068 230 Q CA -0.695 55.031 55.803 -0.129 0.000 0.816 230 Q CB 2.339 31.036 28.738 -0.068 0.000 1.387 230 Q HN 0.845 nan 8.270 nan 0.000 0.413 231 S N 0.241 115.804 115.700 -0.228 0.000 2.656 231 S HA 0.326 4.796 4.470 -0.000 0.000 0.265 231 S C -1.133 173.340 174.600 -0.212 0.000 1.132 231 S CA -0.880 57.117 58.200 -0.338 0.000 0.819 231 S CB 0.809 63.462 63.200 -0.910 0.000 1.119 231 S HN 0.704 nan 8.310 nan 0.000 0.476 232 N N 0.592 119.182 118.700 -0.182 0.000 2.273 232 N HA 0.231 4.971 4.740 -0.000 0.000 0.231 232 N C -0.564 174.882 175.510 -0.107 0.000 1.134 232 N CA 0.024 53.009 53.050 -0.108 0.000 0.856 232 N CB 0.062 38.508 38.487 -0.067 0.000 1.068 232 N HN 0.527 nan 8.380 nan 0.000 0.510 233 N N 1.400 120.016 118.700 -0.141 0.000 2.664 233 N HA 0.093 4.833 4.740 -0.000 0.000 0.287 233 N C 0.871 176.351 175.510 -0.050 0.000 1.869 233 N CA -0.270 52.735 53.050 -0.075 0.000 0.832 233 N CB 0.002 38.468 38.487 -0.035 0.000 1.293 233 N HN 0.166 nan 8.380 nan 0.000 0.498 234 I N -1.919 118.615 120.570 -0.059 0.000 2.530 234 I HA -0.137 4.033 4.170 -0.000 0.000 0.257 234 I C 1.703 177.821 176.117 0.001 0.000 1.179 234 I CA 1.325 62.604 61.300 -0.035 0.000 1.440 234 I CB -0.390 37.586 38.000 -0.040 0.000 1.087 234 I HN 0.224 nan 8.210 nan 0.000 0.440 235 S N 0.768 116.470 115.700 0.003 0.000 2.419 235 S HA -0.180 4.290 4.470 -0.000 0.000 0.233 235 S C 0.965 175.581 174.600 0.027 0.000 1.016 235 S CA 0.565 58.773 58.200 0.013 0.000 0.974 235 S CB -1.141 62.063 63.200 0.007 0.000 0.786 235 S HN 0.686 nan 8.310 nan 0.000 0.492 236 N N 1.073 119.798 118.700 0.042 0.000 2.431 236 N HA 0.257 4.997 4.740 -0.000 0.000 0.265 236 N C -0.725 174.820 175.510 0.058 0.000 1.184 236 N CA -0.319 52.763 53.050 0.054 0.000 0.943 236 N CB 0.182 38.718 38.487 0.082 0.000 1.080 236 N HN 0.333 nan 8.380 nan 0.000 0.477 237 I N 3.284 123.880 120.570 0.043 0.000 2.556 237 I HA -0.002 4.168 4.170 -0.000 0.000 0.284 237 I C -0.128 176.014 176.117 0.042 0.000 1.114 237 I CA -0.322 61.007 61.300 0.048 0.000 1.418 237 I CB 0.884 38.913 38.000 0.048 0.000 1.394 237 I HN 0.230 nan 8.210 nan 0.000 0.552 238 V N 8.612 128.559 119.914 0.056 0.000 2.275 238 V HA 0.278 4.398 4.120 -0.000 0.000 0.272 238 V C -2.153 174.019 176.094 0.129 0.000 1.028 238 V CA -1.519 60.815 62.300 0.056 0.000 0.810 238 V CB 0.796 32.624 31.823 0.008 0.000 1.043 238 V HN 0.595 nan 8.190 nan 0.000 0.453 239 P HA 0.529 nan 4.420 nan 0.000 0.278 239 P C -0.658 176.658 177.300 0.027 0.000 1.266 239 P CA -0.503 62.630 63.100 0.055 0.000 0.807 239 P CB 1.264 32.974 31.700 0.017 0.000 1.094 240 I N 0.310 120.833 120.570 -0.077 0.000 2.447 240 I HA 0.323 4.493 4.170 -0.000 0.000 0.287 240 I C -0.415 175.596 176.117 -0.177 0.000 1.023 240 I CA -0.241 60.959 61.300 -0.166 0.000 1.083 240 I CB 2.015 39.784 38.000 -0.384 0.000 1.245 240 I HN 0.135 nan 8.210 nan 0.000 0.434 241 T N 5.359 119.815 114.554 -0.163 0.000 2.841 241 T HA 0.560 4.910 4.350 -0.000 0.000 0.283 241 T C -0.464 174.096 174.700 -0.233 0.000 1.000 241 T CA -0.513 61.488 62.100 -0.166 0.000 0.977 241 T CB 2.324 71.126 68.868 -0.109 0.000 0.979 241 T HN 0.145 nan 8.240 nan 0.000 0.446 242 V N 2.696 122.432 119.914 -0.296 0.000 2.448 242 V HA 0.601 4.721 4.120 -0.000 0.000 0.295 242 V C -0.257 175.693 176.094 -0.240 0.000 1.025 242 V CA -0.687 61.393 62.300 -0.367 0.000 0.859 242 V CB 1.925 33.321 31.823 -0.713 0.000 0.988 242 V HN 0.967 nan 8.190 nan 0.000 0.431 243 S N 5.702 121.320 115.700 -0.137 0.000 2.519 243 S HA 0.729 5.199 4.470 -0.000 0.000 0.309 243 S C -0.584 174.110 174.600 0.157 0.000 1.100 243 S CA -0.397 57.804 58.200 0.000 0.000 1.059 243 S CB 1.187 64.333 63.200 -0.091 0.000 1.008 243 S HN 0.536 nan 8.310 nan 0.000 0.478 244 I N 2.096 122.765 120.570 0.165 0.000 2.509 244 I HA 0.497 4.667 4.170 -0.000 0.000 0.293 244 I C -0.187 175.953 176.117 0.037 0.000 1.020 244 I CA -0.491 60.861 61.300 0.087 0.000 1.088 244 I CB 2.137 40.078 38.000 -0.098 0.000 1.267 244 I HN 0.519 nan 8.210 nan 0.000 0.430 245 S N 7.136 122.702 115.700 -0.222 0.000 2.596 245 S HA 0.576 5.046 4.470 -0.000 0.000 0.318 245 S C -2.644 171.776 174.600 -0.301 0.000 1.097 245 S CA -1.567 56.334 58.200 -0.498 0.000 1.080 245 S CB 1.362 63.795 63.200 -1.278 0.000 0.991 245 S HN 0.188 nan 8.310 nan 0.000 0.471 246 P HA 0.305 nan 4.420 nan 0.000 0.272 246 P C -0.874 176.235 177.300 -0.318 0.000 1.230 246 P CA -0.070 62.840 63.100 -0.315 0.000 0.788 246 P CB 0.416 31.899 31.700 -0.361 0.000 0.949 247 M N 1.132 120.497 119.600 -0.392 0.000 2.267 247 M HA 0.241 4.721 4.480 -0.000 0.000 0.289 247 M C -0.479 175.591 176.300 -0.382 0.000 1.043 247 M CA -0.490 54.604 55.300 -0.345 0.000 0.928 247 M CB 1.625 33.991 32.600 -0.390 0.000 1.613 247 M HN 0.389 nan 8.290 nan 0.000 0.450 248 C N 1.877 120.949 119.300 -0.381 0.000 4.365 248 C HA -0.133 4.327 4.460 -0.000 0.000 0.299 248 C C 1.024 175.772 174.990 -0.403 0.000 1.409 248 C CA 0.293 58.885 59.018 -0.709 0.000 2.007 248 C CB -3.174 23.939 27.740 -1.045 0.000 1.264 248 C HN 0.958 nan 8.230 nan 0.000 0.777 249 A N 1.084 123.814 122.820 -0.150 0.000 2.488 249 A HA 0.493 4.813 4.320 -0.000 0.000 0.249 249 A C 0.428 177.903 177.584 -0.180 0.000 1.083 249 A CA 0.715 52.657 52.037 -0.157 0.000 0.768 249 A CB 0.318 19.435 19.000 0.196 0.000 1.017 249 A HN 0.884 nan 8.150 nan 0.000 0.496 250 E N 1.607 121.459 120.200 -0.581 0.000 2.343 250 E HA 0.713 5.063 4.350 -0.000 0.000 0.278 250 E C -1.738 174.315 176.600 -0.912 0.000 0.910 250 E CA -0.649 55.485 56.400 -0.444 0.000 0.757 250 E CB 1.380 31.010 29.700 -0.117 0.000 1.218 250 E HN 0.367 nan 8.360 nan 0.000 0.435 251 F N 0.657 120.447 119.950 -0.268 0.000 2.593 251 F HA 0.715 5.242 4.527 -0.000 0.000 0.320 251 F C 0.140 175.729 175.800 -0.352 0.000 1.060 251 F CA -0.877 56.879 58.000 -0.406 0.000 0.940 251 F CB 2.485 41.028 39.000 -0.762 0.000 1.268 251 F HN 0.543 nan 8.300 nan 0.000 0.475 252 S N -0.116 115.581 115.700 -0.005 0.000 2.579 252 S HA 0.632 5.102 4.470 -0.000 0.000 0.272 252 S C -0.383 174.384 174.600 0.278 0.000 1.141 252 S CA -0.055 58.210 58.200 0.108 0.000 0.843 252 S CB 1.590 64.810 63.200 0.033 0.000 1.122 252 S HN 1.823 nan 8.310 nan 0.000 0.468 253 G N 1.252 110.224 108.800 0.286 0.000 2.470 253 G HA2 0.204 4.164 3.960 -0.000 0.000 0.286 253 G HA3 0.204 4.164 3.960 -0.000 0.000 0.286 253 G C 0.216 175.290 174.900 0.291 0.000 1.115 253 G CA 0.001 45.277 45.100 0.293 0.000 1.122 253 G HN 1.423 nan 8.290 nan 0.000 0.522 254 A N 0.654 123.616 122.820 0.238 0.000 2.425 254 A HA 0.932 5.252 4.320 -0.000 0.000 0.249 254 A C 0.886 178.479 177.584 0.016 0.000 1.084 254 A CA 1.035 53.075 52.037 0.006 0.000 0.781 254 A CB 0.494 19.485 19.000 -0.015 0.000 1.019 254 A HN 1.763 nan 8.150 nan 0.000 0.490 255 R N 0.455 120.951 120.500 -0.007 0.000 3.808 255 R HA 0.710 5.050 4.340 -0.000 0.000 0.256 255 R C -0.063 176.280 176.300 0.072 0.000 0.977 255 R CA -0.373 55.746 56.100 0.031 0.000 0.804 255 R CB 0.217 30.534 30.300 0.028 0.000 1.731 255 R HN 1.014 nan 8.270 nan 0.000 0.393 256 A N 1.039 123.882 122.820 0.037 0.000 2.327 256 A HA 0.331 4.651 4.320 -0.000 0.000 0.255 256 A C -0.427 177.079 177.584 -0.130 0.000 1.099 256 A CA -0.250 51.794 52.037 0.012 0.000 0.801 256 A CB 0.209 19.197 19.000 -0.020 0.000 1.062 256 A HN 0.541 nan 8.150 nan 0.000 0.496 257 K N 0.453 120.625 120.400 -0.379 0.000 2.339 257 K HA 0.243 4.563 4.320 -0.000 0.000 0.286 257 K C -0.541 175.907 176.600 -0.254 0.000 1.050 257 K CA -0.005 55.912 56.287 -0.616 0.000 0.956 257 K CB 0.252 32.166 32.500 -0.977 0.000 0.990 257 K HN 0.654 nan 8.250 nan 0.000 0.475 258 T N 3.177 117.678 114.554 -0.089 0.000 2.870 258 T HA 0.137 4.487 4.350 -0.000 0.000 0.300 258 T C -0.484 174.172 174.700 -0.073 0.000 0.989 258 T CA -0.441 61.672 62.100 0.023 0.000 1.139 258 T CB 0.728 69.724 68.868 0.213 0.000 0.920 258 T HN 0.263 nan 8.240 nan 0.000 0.537 259 V N 5.075 124.922 119.914 -0.111 0.000 2.357 259 V HA 0.327 4.447 4.120 -0.000 0.000 0.284 259 V C 0.156 176.179 176.094 -0.118 0.000 1.018 259 V CA -0.796 61.395 62.300 -0.182 0.000 0.841 259 V CB 1.571 33.300 31.823 -0.156 0.000 0.991 259 V HN 0.672 nan 8.190 nan 0.000 0.437 260 V N 5.342 125.181 119.914 -0.125 0.000 2.509 260 V HA 0.630 4.750 4.120 -0.000 0.000 0.284 260 V C 0.065 176.113 176.094 -0.078 0.000 1.047 260 V CA 0.084 62.346 62.300 -0.064 0.000 0.952 260 V CB 0.923 32.775 31.823 0.048 0.000 0.988 260 V HN 1.089 nan 8.190 nan 0.000 0.469 261 Q N 0.000 119.742 119.800 -0.096 0.000 2.315 261 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 261 Q CA 0.000 55.753 55.803 -0.083 0.000 1.022 261 Q CB 0.000 28.706 28.738 -0.053 0.000 1.108 261 Q HN 0.000 nan 8.270 nan 0.000 0.481