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 1qju_1_2 DATA FIRST_RESID 10 DATA SEQUENCE SDRIIQITRG DSTITSQDVA NAVVGYGVWP HYLTPQDATA IDKPTQPDTS DATA SEQUENCE SNRFYTLDSK MWNSTSKGWW WKLPDALKDM GIFGENMFYH FLGRSGYTVH DATA SEQUENCE VQCNASKFHQ GTLLVVMIPE HQLATVNKGN VNAGYKYTHP GEAGREVGTQ DATA SEQUENCE VENEKQPSDD NWLNFDGTLL GNLLIFPHQF INLRSNNSAT LIVPYVNAVP DATA SEQUENCE MDSMVRHNNW SLVIIPVCQL QSNNISNIVP ITVSISPMCA EFSGARAKTV DATA SEQUENCE VQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.604 174.600 0.006 0.000 1.055 10 S CA 0.000 58.202 58.200 0.004 0.000 1.107 10 S CB 0.000 63.203 63.200 0.004 0.000 0.593 11 D N 2.286 122.691 120.400 0.008 0.000 2.355 11 D HA 0.018 4.658 4.640 -0.000 0.000 0.218 11 D C 1.192 177.500 176.300 0.014 0.000 1.004 11 D CA 0.003 54.010 54.000 0.011 0.000 0.880 11 D CB 0.069 40.875 40.800 0.010 0.000 0.911 11 D HN 0.332 nan 8.370 nan 0.000 0.528 12 R N 0.405 120.912 120.500 0.013 0.000 2.246 12 R HA 0.291 4.631 4.340 -0.000 0.000 0.199 12 R C 1.062 177.372 176.300 0.017 0.000 0.984 12 R CA -0.055 56.055 56.100 0.016 0.000 1.015 12 R CB 0.303 30.610 30.300 0.013 0.000 0.930 12 R HN 0.308 nan 8.270 nan 0.000 0.475 13 I N 0.982 121.560 120.570 0.013 0.000 2.566 13 I HA 0.357 4.527 4.170 -0.000 0.000 0.303 13 I C 0.025 176.149 176.117 0.011 0.000 0.983 13 I CA -0.672 60.634 61.300 0.010 0.000 1.235 13 I CB 1.518 39.521 38.000 0.004 0.000 1.386 13 I HN -0.128 nan 8.210 nan 0.000 0.494 14 I N 3.762 124.335 120.570 0.005 0.000 2.841 14 I HA 0.291 4.461 4.170 -0.000 0.000 0.298 14 I C -1.542 174.557 176.117 -0.030 0.000 1.304 14 I CA -0.341 60.959 61.300 -0.000 0.000 1.019 14 I CB 2.345 40.355 38.000 0.017 0.000 1.282 14 I HN 0.625 nan 8.210 nan 0.000 0.432 15 Q N 7.191 126.975 119.800 -0.026 0.000 2.285 15 Q HA 0.616 4.956 4.340 -0.000 0.000 0.269 15 Q C -2.090 173.901 176.000 -0.016 0.000 1.030 15 Q CA -0.647 55.132 55.803 -0.041 0.000 0.788 15 Q CB 2.103 30.828 28.738 -0.023 0.000 1.266 15 Q HN 0.624 nan 8.270 nan 0.000 0.438 16 I N 2.998 123.553 120.570 -0.025 0.000 2.410 16 I HA 0.375 4.545 4.170 -0.000 0.000 0.286 16 I C -0.643 175.556 176.117 0.136 0.000 1.009 16 I CA -0.670 60.676 61.300 0.077 0.000 1.111 16 I CB 2.203 40.290 38.000 0.145 0.000 1.262 16 I HN 0.493 nan 8.210 nan 0.000 0.443 17 T N 6.195 120.813 114.554 0.108 0.000 2.797 17 T HA 0.555 4.905 4.350 -0.000 0.000 0.279 17 T C -0.286 174.452 174.700 0.062 0.000 0.991 17 T CA -0.772 61.383 62.100 0.091 0.000 0.979 17 T CB 1.059 69.952 68.868 0.042 0.000 0.943 17 T HN 0.365 nan 8.240 nan 0.000 0.444 18 R N 2.278 122.802 120.500 0.041 0.000 2.510 18 R HA 0.562 4.902 4.340 -0.000 0.000 0.294 18 R C 0.790 177.052 176.300 -0.064 0.000 1.056 18 R CA -0.269 55.780 56.100 -0.085 0.000 0.918 18 R CB 1.369 31.464 30.300 -0.342 0.000 1.187 18 R HN 0.967 nan 8.270 nan 0.000 0.437 19 G N 3.388 112.160 108.800 -0.046 0.000 2.629 19 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.313 19 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.313 19 G C 0.086 174.980 174.900 -0.010 0.000 1.217 19 G CA 0.638 45.721 45.100 -0.030 0.000 0.994 19 G HN 0.608 nan 8.290 nan 0.000 0.549 20 D N 1.595 121.989 120.400 -0.011 0.000 2.358 20 D HA 0.334 4.974 4.640 -0.000 0.000 0.224 20 D C 0.939 177.245 176.300 0.011 0.000 1.123 20 D CA 0.986 54.988 54.000 0.002 0.000 0.833 20 D CB 0.276 41.079 40.800 0.005 0.000 0.946 20 D HN 0.675 nan 8.370 nan 0.000 0.505 21 S N -0.545 115.172 115.700 0.028 0.000 2.500 21 S HA 0.653 5.123 4.470 -0.000 0.000 0.301 21 S C -0.195 174.464 174.600 0.100 0.000 1.092 21 S CA -0.552 57.689 58.200 0.067 0.000 1.030 21 S CB 2.652 65.930 63.200 0.131 0.000 1.031 21 S HN -0.173 nan 8.310 nan 0.000 0.483 22 T N 3.141 117.712 114.554 0.029 0.000 2.879 22 T HA 0.551 4.901 4.350 -0.000 0.000 0.290 22 T C -0.711 173.919 174.700 -0.118 0.000 0.993 22 T CA -0.449 61.648 62.100 -0.005 0.000 0.975 22 T CB 0.633 69.493 68.868 -0.014 0.000 0.981 22 T HN 0.667 nan 8.240 nan 0.000 0.439 23 I N 3.322 123.761 120.570 -0.218 0.000 2.474 23 I HA 0.542 4.712 4.170 -0.000 0.000 0.294 23 I C 0.460 176.402 176.117 -0.292 0.000 1.005 23 I CA -0.732 60.337 61.300 -0.385 0.000 1.113 23 I CB 2.256 39.752 38.000 -0.841 0.000 1.289 23 I HN 0.685 nan 8.210 nan 0.000 0.436 24 T N 1.336 115.761 114.554 -0.216 0.000 2.916 24 T HA 0.712 5.062 4.350 -0.000 0.000 0.292 24 T C -0.629 174.027 174.700 -0.073 0.000 1.064 24 T CA -0.876 61.146 62.100 -0.130 0.000 1.011 24 T CB 2.071 70.895 68.868 -0.073 0.000 1.152 24 T HN 0.525 nan 8.240 nan 0.000 0.510 25 S N -0.146 115.540 115.700 -0.022 0.000 2.563 25 S HA 0.294 4.764 4.470 -0.000 0.000 0.279 25 S C -0.388 174.224 174.600 0.019 0.000 1.155 25 S CA -0.625 57.595 58.200 0.033 0.000 0.928 25 S CB 1.734 65.004 63.200 0.116 0.000 1.107 25 S HN 0.788 nan 8.310 nan 0.000 0.462 26 Q N 1.691 121.500 119.800 0.015 0.000 2.282 26 Q HA 0.254 4.594 4.340 -0.000 0.000 0.206 26 Q C -0.820 175.190 176.000 0.016 0.000 0.878 26 Q CA 0.101 55.910 55.803 0.011 0.000 0.944 26 Q CB 0.426 29.168 28.738 0.006 0.000 1.100 26 Q HN 0.509 nan 8.270 nan 0.000 0.509 27 D N 1.180 121.593 120.400 0.022 0.000 2.517 27 D HA 0.148 4.788 4.640 -0.000 0.000 0.263 27 D C -0.801 175.517 176.300 0.029 0.000 1.233 27 D CA -0.008 54.005 54.000 0.022 0.000 0.849 27 D CB 1.447 42.258 40.800 0.019 0.000 1.261 27 D HN -0.015 nan 8.370 nan 0.000 0.516 28 V N -1.471 118.463 119.914 0.033 0.000 3.093 28 V HA 0.949 5.069 4.120 -0.000 0.000 0.320 28 V C 0.225 176.339 176.094 0.033 0.000 1.093 28 V CA -0.855 61.468 62.300 0.039 0.000 1.016 28 V CB 2.011 33.866 31.823 0.054 0.000 1.096 28 V HN 0.252 nan 8.190 nan 0.000 0.452 29 A N 2.056 124.896 122.820 0.033 0.000 3.201 29 A HA 0.508 4.828 4.320 -0.000 0.000 0.312 29 A C 0.354 177.954 177.584 0.026 0.000 1.011 29 A CA 0.170 52.227 52.037 0.034 0.000 0.987 29 A CB -1.403 17.626 19.000 0.047 0.000 1.060 29 A HN 1.389 nan 8.150 nan 0.000 0.505 30 N N -0.920 117.796 118.700 0.027 0.000 5.393 30 N HA -0.101 4.639 4.740 -0.000 0.000 0.330 30 N C -0.175 175.351 175.510 0.027 0.000 0.915 30 N CA 0.489 53.554 53.050 0.026 0.000 1.070 30 N CB -0.713 37.785 38.487 0.018 0.000 0.848 30 N HN 1.314 nan 8.380 nan 0.000 0.486 31 A N -0.441 122.394 122.820 0.024 0.000 2.556 31 A HA 0.701 5.021 4.320 -0.000 0.000 0.294 31 A C -1.110 176.471 177.584 -0.004 0.000 1.091 31 A CA -0.406 51.644 52.037 0.020 0.000 0.704 31 A CB 1.987 21.022 19.000 0.058 0.000 1.300 31 A HN 0.438 nan 8.150 nan 0.000 0.406 32 V N 0.914 120.802 119.914 -0.044 0.000 2.555 32 V HA 0.510 4.630 4.120 -0.000 0.000 0.302 32 V C -0.620 175.425 176.094 -0.081 0.000 1.038 32 V CA -0.510 61.744 62.300 -0.076 0.000 0.887 32 V CB 1.798 33.532 31.823 -0.149 0.000 0.991 32 V HN 0.668 nan 8.190 nan 0.000 0.434 33 V N 3.744 123.632 119.914 -0.043 0.000 2.313 33 V HA 0.458 4.578 4.120 -0.000 0.000 0.278 33 V C 0.950 176.999 176.094 -0.074 0.000 1.017 33 V CA -0.570 61.704 62.300 -0.044 0.000 0.823 33 V CB 1.286 33.177 31.823 0.113 0.000 1.010 33 V HN 1.019 nan 8.190 nan 0.000 0.443 34 G N 3.917 112.615 108.800 -0.171 0.000 2.138 34 G HA2 0.087 4.047 3.960 -0.000 0.000 0.256 34 G HA3 0.087 4.047 3.960 -0.000 0.000 0.256 34 G C 0.122 175.003 174.900 -0.032 0.000 1.141 34 G CA 0.417 45.375 45.100 -0.236 0.000 0.967 34 G HN 0.888 nan 8.290 nan 0.000 0.435 35 Y N -0.214 120.152 120.300 0.109 0.000 4.538 35 Y HA -0.287 4.263 4.550 -0.000 0.000 0.225 35 Y C 2.098 178.057 175.900 0.098 0.000 1.074 35 Y CA 1.425 59.593 58.100 0.114 0.000 1.942 35 Y CB -1.590 36.957 38.460 0.145 0.000 1.618 35 Y HN 1.819 nan 8.280 nan 0.000 0.642 36 G N -1.272 107.635 108.800 0.178 0.000 2.187 36 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.261 36 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.261 36 G C -0.137 174.877 174.900 0.189 0.000 1.000 36 G CA 0.246 45.441 45.100 0.159 0.000 0.718 36 G HN 0.708 nan 8.290 nan 0.000 0.519 37 V N 0.985 121.028 119.914 0.216 0.000 2.409 37 V HA 0.518 4.638 4.120 -0.000 0.000 0.291 37 V C 0.368 176.614 176.094 0.253 0.000 1.020 37 V CA -1.207 61.238 62.300 0.241 0.000 0.848 37 V CB 1.678 33.654 31.823 0.256 0.000 0.990 37 V HN 0.324 nan 8.190 nan 0.000 0.430 38 W N 7.514 128.876 121.300 0.103 0.000 2.272 38 W HA 0.336 4.996 4.660 -0.000 0.000 0.318 38 W C -2.228 174.380 176.519 0.149 0.000 1.255 38 W CA -2.031 55.359 57.345 0.076 0.000 1.200 38 W CB 1.728 31.210 29.460 0.037 0.000 1.170 38 W HN 0.374 nan 8.180 nan 0.000 0.549 39 P HA -0.041 nan 4.420 nan 0.000 0.267 39 P C -0.762 176.571 177.300 0.055 0.000 1.200 39 P CA 1.066 64.076 63.100 -0.149 0.000 0.772 39 P CB 0.697 32.169 31.700 -0.381 0.000 0.855 40 H N -0.449 118.565 119.070 -0.093 0.000 3.042 40 H HA 0.311 4.867 4.556 -0.000 0.000 0.346 40 H C -0.938 174.293 175.328 -0.163 0.000 1.294 40 H CA -0.828 55.161 56.048 -0.098 0.000 1.141 40 H CB -0.132 29.652 29.762 0.038 0.000 1.872 40 H HN 0.185 nan 8.280 nan 0.000 0.541 41 Y N 0.647 120.980 120.300 0.055 0.000 2.457 41 Y HA 0.108 4.658 4.550 -0.000 0.000 0.341 41 Y C 0.963 176.863 175.900 -0.001 0.000 1.240 41 Y CA -0.289 57.788 58.100 -0.039 0.000 1.437 41 Y CB 0.379 38.829 38.460 -0.016 0.000 1.328 41 Y HN 0.469 nan 8.280 nan 0.000 0.588 42 L N 3.356 124.649 121.223 0.115 0.000 2.455 42 L HA 0.165 4.505 4.340 -0.000 0.000 0.272 42 L C 0.456 177.377 176.870 0.086 0.000 1.174 42 L CA 0.000 54.872 54.840 0.052 0.000 0.869 42 L CB -0.115 41.921 42.059 -0.039 0.000 1.130 42 L HN 0.774 nan 8.230 nan 0.000 0.474 43 T N 3.310 117.923 114.554 0.099 0.000 2.913 43 T HA 0.423 4.773 4.350 -0.000 0.000 0.287 43 T C -1.694 173.031 174.700 0.042 0.000 1.008 43 T CA -1.405 60.740 62.100 0.074 0.000 1.067 43 T CB 0.980 69.896 68.868 0.080 0.000 0.996 43 T HN 0.612 nan 8.240 nan 0.000 0.513 44 P HA -0.141 nan 4.420 nan 0.000 0.222 44 P C 1.366 178.679 177.300 0.021 0.000 1.147 44 P CA 0.971 64.082 63.100 0.018 0.000 0.790 44 P CB 0.124 31.831 31.700 0.012 0.000 0.780 45 Q N -0.306 119.510 119.800 0.027 0.000 2.187 45 Q HA -0.078 4.262 4.340 -0.000 0.000 0.199 45 Q C 0.938 176.956 176.000 0.030 0.000 0.957 45 Q CA 1.223 57.042 55.803 0.026 0.000 0.857 45 Q CB -0.915 27.838 28.738 0.026 0.000 0.929 45 Q HN 0.243 nan 8.270 nan 0.000 0.453 46 D N 1.167 121.589 120.400 0.038 0.000 2.354 46 D HA 0.233 4.873 4.640 -0.000 0.000 0.209 46 D C 0.322 176.640 176.300 0.031 0.000 1.015 46 D CA 0.404 54.429 54.000 0.041 0.000 0.867 46 D CB 0.214 41.050 40.800 0.060 0.000 0.933 46 D HN 0.308 nan 8.370 nan 0.000 0.520 47 A N -0.211 122.622 122.820 0.022 0.000 2.406 47 A HA 0.369 4.689 4.320 -0.000 0.000 0.243 47 A C 1.322 178.916 177.584 0.016 0.000 1.082 47 A CA 0.455 52.498 52.037 0.011 0.000 0.786 47 A CB 0.756 19.758 19.000 0.004 0.000 1.029 47 A HN 0.112 nan 8.150 nan 0.000 0.495 48 T N -0.776 113.788 114.554 0.016 0.000 3.340 48 T HA 0.398 4.747 4.350 -0.000 0.000 0.272 48 T C 0.800 175.518 174.700 0.031 0.000 0.965 48 T CA 0.874 62.990 62.100 0.025 0.000 1.040 48 T CB -0.610 68.277 68.868 0.032 0.000 1.183 48 T HN 1.414 nan 8.240 nan 0.000 0.478 49 A N 2.162 125.000 122.820 0.030 0.000 2.488 49 A HA 0.489 4.809 4.320 -0.000 0.000 0.249 49 A C 1.252 178.856 177.584 0.033 0.000 1.083 49 A CA -0.073 51.991 52.037 0.045 0.000 0.768 49 A CB -0.452 18.575 19.000 0.046 0.000 1.017 49 A HN 0.762 nan 8.150 nan 0.000 0.496 50 I N 0.006 120.599 120.570 0.039 0.000 3.728 50 I HA 0.119 4.289 4.170 -0.000 0.000 0.307 50 I C 0.100 176.233 176.117 0.027 0.000 1.276 50 I CA -0.307 61.010 61.300 0.028 0.000 1.285 50 I CB -0.242 37.774 38.000 0.027 0.000 1.038 50 I HN 0.591 nan 8.210 nan 0.000 0.445 51 D N 2.447 122.870 120.400 0.038 0.000 2.329 51 D HA 0.078 4.718 4.640 -0.000 0.000 0.246 51 D C -0.416 175.899 176.300 0.024 0.000 1.111 51 D CA -0.480 53.543 54.000 0.038 0.000 0.941 51 D CB 1.379 42.216 40.800 0.061 0.000 1.169 51 D HN 0.120 nan 8.370 nan 0.000 0.441 52 K N 1.246 121.657 120.400 0.018 0.000 2.416 52 K HA 0.174 4.494 4.320 -0.000 0.000 0.283 52 K C -2.179 174.421 176.600 -0.000 0.000 1.037 52 K CA -1.129 55.158 56.287 0.000 0.000 0.995 52 K CB 0.298 32.797 32.500 -0.002 0.000 0.938 52 K HN 0.290 nan 8.250 nan 0.000 0.475 53 P HA 0.022 nan 4.420 nan 0.000 0.272 53 P C -0.819 176.456 177.300 -0.042 0.000 1.223 53 P CA -0.417 62.655 63.100 -0.047 0.000 0.784 53 P CB 1.027 32.674 31.700 -0.087 0.000 0.923 54 T N 1.485 116.022 114.554 -0.030 0.000 2.795 54 T HA 0.311 4.661 4.350 -0.000 0.000 0.282 54 T C -0.803 173.915 174.700 0.030 0.000 0.980 54 T CA -0.507 61.596 62.100 0.005 0.000 1.012 54 T CB 0.033 68.919 68.868 0.032 0.000 0.936 54 T HN 0.287 nan 8.240 nan 0.000 0.457 55 Q N 5.201 125.013 119.800 0.019 0.000 2.558 55 Q HA 0.266 4.606 4.340 -0.000 0.000 0.252 55 Q C -1.888 174.171 176.000 0.098 0.000 1.015 55 Q CA -1.894 53.942 55.803 0.055 0.000 0.720 55 Q CB 1.735 30.413 28.738 -0.100 0.000 1.215 55 Q HN 0.507 nan 8.270 nan 0.000 0.500 56 P HA -0.211 nan 4.420 nan 0.000 0.221 56 P C 0.134 177.512 177.300 0.130 0.000 1.145 56 P CA 1.182 64.370 63.100 0.145 0.000 0.795 56 P CB 0.296 32.114 31.700 0.198 0.000 0.775 57 D N -1.367 119.122 120.400 0.150 0.000 3.845 57 D HA -0.257 4.383 4.640 -0.000 0.000 0.144 57 D C 1.302 177.660 176.300 0.096 0.000 0.889 57 D CA 2.848 56.924 54.000 0.127 0.000 1.096 57 D CB -1.562 39.294 40.800 0.093 0.000 0.515 57 D HN 0.229 nan 8.370 nan 0.000 0.525 58 T N -2.546 112.048 114.554 0.065 0.000 2.897 58 T HA -0.054 4.296 4.350 -0.000 0.000 0.271 58 T C 1.887 176.615 174.700 0.047 0.000 1.084 58 T CA 2.220 64.344 62.100 0.039 0.000 1.123 58 T CB -0.424 68.460 68.868 0.027 0.000 0.865 58 T HN 0.205 nan 8.240 nan 0.000 0.496 59 S N 1.106 116.855 115.700 0.081 0.000 2.522 59 S HA 0.065 4.535 4.470 -0.000 0.000 0.227 59 S C 2.186 176.891 174.600 0.175 0.000 0.986 59 S CA 0.760 59.023 58.200 0.105 0.000 0.929 59 S CB -0.165 63.095 63.200 0.100 0.000 0.769 59 S HN 0.885 nan 8.310 nan 0.000 0.529 60 S N 0.500 116.322 115.700 0.204 0.000 2.670 60 S HA 0.196 4.666 4.470 -0.000 0.000 0.241 60 S C 0.299 175.038 174.600 0.231 0.000 1.077 60 S CA -0.453 57.962 58.200 0.359 0.000 0.899 60 S CB -0.148 63.340 63.200 0.479 0.000 0.835 60 S HN 0.233 nan 8.310 nan 0.000 0.481 61 N N 3.866 122.620 118.700 0.091 0.000 3.124 61 N HA 0.287 5.027 4.740 -0.000 0.000 0.284 61 N C -0.215 175.186 175.510 -0.182 0.000 1.209 61 N CA -0.036 52.982 53.050 -0.053 0.000 1.149 61 N CB 0.056 38.519 38.487 -0.039 0.000 1.434 61 N HN 0.689 nan 8.380 nan 0.000 0.529 62 R N -1.181 119.126 120.500 -0.322 0.000 2.799 62 R HA 0.453 4.793 4.340 -0.000 0.000 0.270 62 R C -1.148 174.775 176.300 -0.629 0.000 1.010 62 R CA -0.726 55.122 56.100 -0.419 0.000 0.916 62 R CB 0.555 30.655 30.300 -0.333 0.000 1.228 62 R HN -0.204 nan 8.270 nan 0.000 0.469 63 F N 1.372 121.093 119.950 -0.381 0.000 2.456 63 F HA 0.273 4.800 4.527 -0.000 0.000 0.358 63 F C -0.411 175.156 175.800 -0.388 0.000 1.095 63 F CA 0.410 58.221 58.000 -0.315 0.000 1.216 63 F CB 0.462 39.354 39.000 -0.181 0.000 1.125 63 F HN 0.288 nan 8.300 nan 0.000 0.549 64 Y N 1.304 121.689 120.300 0.142 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 0.031 0.000 0.960 64 Y CA -1.139 56.997 58.100 0.060 0.000 1.134 64 Y CB 1.600 40.063 38.460 0.006 0.000 1.166 64 Y HN 0.373 nan 8.280 nan 0.000 0.464 65 T N 5.483 120.132 114.554 0.158 0.000 2.744 65 T HA 0.413 4.763 4.350 -0.000 0.000 0.291 65 T C 0.046 174.761 174.700 0.026 0.000 0.957 65 T CA -0.506 61.622 62.100 0.046 0.000 1.002 65 T CB 0.286 69.160 68.868 0.011 0.000 0.919 65 T HN 0.194 nan 8.240 nan 0.000 0.468 66 L N 2.344 123.539 121.223 -0.047 0.000 2.490 66 L HA 0.347 4.687 4.340 -0.000 0.000 0.245 66 L C 0.856 177.727 176.870 0.002 0.000 1.185 66 L CA -0.271 54.546 54.840 -0.039 0.000 0.813 66 L CB 0.173 42.130 42.059 -0.171 0.000 1.233 66 L HN 0.516 nan 8.230 nan 0.000 0.489 67 D N -0.177 120.266 120.400 0.071 0.000 2.425 67 D HA 0.114 4.754 4.640 -0.000 0.000 0.247 67 D C -0.179 176.165 176.300 0.073 0.000 1.147 67 D CA 0.151 54.199 54.000 0.080 0.000 0.879 67 D CB 0.621 41.488 40.800 0.111 0.000 1.179 67 D HN 0.380 nan 8.370 nan 0.000 0.456 68 S N 2.327 118.046 115.700 0.030 0.000 2.593 68 S HA 0.260 4.730 4.470 -0.000 0.000 0.269 68 S C 0.495 175.102 174.600 0.013 0.000 1.334 68 S CA -0.473 57.727 58.200 -0.001 0.000 1.015 68 S CB 1.128 64.321 63.200 -0.011 0.000 0.912 68 S HN 0.221 nan 8.310 nan 0.000 0.541 69 K N 0.987 121.353 120.400 -0.056 0.000 2.340 69 K HA 0.504 4.824 4.320 -0.000 0.000 0.244 69 K C -0.773 175.816 176.600 -0.018 0.000 0.973 69 K CA -0.563 55.683 56.287 -0.069 0.000 0.828 69 K CB 1.568 33.839 32.500 -0.381 0.000 1.226 69 K HN 0.563 nan 8.250 nan 0.000 0.437 70 M N 1.207 120.889 119.600 0.137 0.000 2.238 70 M HA 0.239 4.719 4.480 -0.000 0.000 0.350 70 M C -0.944 175.616 176.300 0.434 0.000 1.138 70 M CA -0.750 54.680 55.300 0.216 0.000 1.040 70 M CB 1.214 33.928 32.600 0.191 0.000 1.639 70 M HN 0.435 nan 8.290 nan 0.000 0.451 71 W N 5.995 127.406 121.300 0.185 0.000 2.349 71 W HA 0.427 5.087 4.660 -0.000 0.000 0.309 71 W C -1.094 175.565 176.519 0.233 0.000 1.083 71 W CA -0.916 56.623 57.345 0.324 0.000 1.224 71 W CB 0.576 30.173 29.460 0.229 0.000 1.256 71 W HN 0.728 nan 8.180 nan 0.000 0.461 72 N N 1.182 120.197 118.700 0.525 0.000 2.571 72 N HA 0.325 5.065 4.740 -0.000 0.000 0.273 72 N C 0.544 176.161 175.510 0.178 0.000 1.340 72 N CA -0.177 52.983 53.050 0.184 0.000 0.789 72 N CB 1.020 39.602 38.487 0.158 0.000 1.514 72 N HN 0.120 nan 8.380 nan 0.000 0.499 73 S N -1.678 114.057 115.700 0.059 0.000 2.441 73 S HA -0.255 4.215 4.470 -0.000 0.000 0.242 73 S C 1.211 175.879 174.600 0.113 0.000 1.018 73 S CA 1.710 59.949 58.200 0.065 0.000 0.988 73 S CB -1.318 61.894 63.200 0.021 0.000 0.778 73 S HN 0.876 nan 8.310 nan 0.000 0.498 74 T N -1.965 112.660 114.554 0.118 0.000 3.054 74 T HA 0.323 4.673 4.350 -0.000 0.000 0.255 74 T C 0.441 175.187 174.700 0.076 0.000 1.035 74 T CA -0.259 61.893 62.100 0.086 0.000 0.941 74 T CB -0.153 68.747 68.868 0.053 0.000 1.026 74 T HN 0.213 nan 8.240 nan 0.000 0.533 75 S N 2.011 117.794 115.700 0.139 0.000 2.552 75 S HA 0.169 4.639 4.470 -0.000 0.000 0.289 75 S C 0.957 175.474 174.600 -0.139 0.000 1.304 75 S CA -0.284 57.906 58.200 -0.017 0.000 1.063 75 S CB 0.980 64.255 63.200 0.126 0.000 0.848 75 S HN 0.427 nan 8.310 nan 0.000 0.499 76 K N 1.222 121.446 120.400 -0.292 0.000 2.348 76 K HA 0.292 4.612 4.320 -0.000 0.000 0.194 76 K C 0.954 177.388 176.600 -0.275 0.000 1.052 76 K CA 0.302 56.473 56.287 -0.192 0.000 1.004 76 K CB 0.464 32.907 32.500 -0.095 0.000 0.873 76 K HN 0.862 nan 8.250 nan 0.000 0.523 77 G N 0.195 108.564 108.800 -0.718 0.000 2.359 77 G HA2 0.070 4.030 3.960 -0.000 0.000 0.314 77 G HA3 0.070 4.030 3.960 -0.000 0.000 0.314 77 G C -2.075 172.306 174.900 -0.865 0.000 1.364 77 G CA -1.051 43.685 45.100 -0.606 0.000 0.978 77 G HN 0.037 nan 8.290 nan 0.000 0.615 78 W N -0.359 120.924 121.300 -0.029 0.000 3.118 78 W HA 0.703 5.363 4.660 -0.000 0.000 0.328 78 W C -0.812 175.614 176.519 -0.154 0.000 1.239 78 W CA -1.162 56.006 57.345 -0.296 0.000 1.176 78 W CB 2.067 31.288 29.460 -0.400 0.000 1.433 78 W HN 1.002 nan 8.180 nan 0.000 0.562 79 W N 0.943 122.053 121.300 -0.317 0.000 3.296 79 W HA 0.621 5.281 4.660 -0.000 0.000 0.314 79 W C -1.903 174.435 176.519 -0.301 0.000 1.238 79 W CA -1.547 55.712 57.345 -0.143 0.000 1.193 79 W CB 1.058 30.457 29.460 -0.103 0.000 1.383 79 W HN 0.408 nan 8.180 nan 0.000 0.545 80 W N 1.846 123.408 121.300 0.436 0.000 2.962 80 W HA 0.490 5.150 4.660 -0.000 0.000 0.341 80 W C -0.653 176.020 176.519 0.257 0.000 1.155 80 W CA -1.095 56.420 57.345 0.283 0.000 1.165 80 W CB 3.005 32.519 29.460 0.090 0.000 1.435 80 W HN 0.131 nan 8.180 nan 0.000 0.546 81 K N 1.929 122.568 120.400 0.397 0.000 2.316 81 K HA 0.669 4.989 4.320 -0.000 0.000 0.251 81 K C -0.859 175.796 176.600 0.091 0.000 0.934 81 K CA -0.856 55.533 56.287 0.171 0.000 0.802 81 K CB 2.462 34.989 32.500 0.044 0.000 1.171 81 K HN 0.261 nan 8.250 nan 0.000 0.426 82 L N 3.460 124.702 121.223 0.031 0.000 2.334 82 L HA 0.405 4.745 4.340 -0.000 0.000 0.276 82 L C -1.653 175.271 176.870 0.090 0.000 1.014 82 L CA -1.921 52.901 54.840 -0.030 0.000 0.815 82 L CB 2.039 43.899 42.059 -0.332 0.000 1.268 82 L HN 0.489 nan 8.230 nan 0.000 0.428 83 P HA -0.046 nan 4.420 nan 0.000 0.249 83 P C 0.595 178.021 177.300 0.209 0.000 1.229 83 P CA 0.341 63.598 63.100 0.263 0.000 0.788 83 P CB 0.336 32.324 31.700 0.481 0.000 1.072 84 D N 1.928 122.416 120.400 0.146 0.000 2.133 84 D HA -0.224 4.416 4.640 -0.000 0.000 0.192 84 D C 2.046 178.456 176.300 0.183 0.000 1.001 84 D CA 1.972 56.075 54.000 0.172 0.000 0.844 84 D CB -0.590 40.252 40.800 0.070 0.000 0.944 84 D HN 0.056 nan 8.370 nan 0.000 0.447 85 A N -0.384 122.528 122.820 0.153 0.000 2.076 85 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 85 A C 2.101 179.744 177.584 0.098 0.000 1.160 85 A CA 1.104 53.235 52.037 0.157 0.000 0.653 85 A CB -0.536 18.548 19.000 0.139 0.000 0.801 85 A HN 0.451 nan 8.150 nan 0.000 0.455 86 L N -0.725 120.559 121.223 0.101 0.000 2.728 86 L HA 0.055 4.395 4.340 -0.000 0.000 0.238 86 L C 2.000 178.994 176.870 0.207 0.000 1.143 86 L CA 0.452 55.333 54.840 0.069 0.000 0.937 86 L CB -0.080 41.958 42.059 -0.035 0.000 1.225 86 L HN 0.515 nan 8.230 nan 0.000 0.507 87 K N -0.318 120.236 120.400 0.257 0.000 2.281 87 K HA -0.223 4.097 4.320 -0.000 0.000 0.203 87 K C 0.717 177.529 176.600 0.354 0.000 1.046 87 K CA 1.876 58.375 56.287 0.354 0.000 0.938 87 K CB -0.102 32.678 32.500 0.467 0.000 0.737 87 K HN 0.107 nan 8.250 nan 0.000 0.458 88 D N 0.151 120.667 120.400 0.193 0.000 2.593 88 D HA 0.123 4.763 4.640 -0.000 0.000 0.241 88 D C -0.644 175.674 176.300 0.030 0.000 1.257 88 D CA -0.229 53.842 54.000 0.119 0.000 0.828 88 D CB 0.330 41.183 40.800 0.089 0.000 1.049 88 D HN 0.031 nan 8.370 nan 0.000 0.490 89 M N 0.786 120.354 119.600 -0.053 0.000 2.055 89 M HA 0.380 4.860 4.480 -0.000 0.000 0.346 89 M C 1.209 177.362 176.300 -0.245 0.000 1.074 89 M CA -0.382 54.729 55.300 -0.314 0.000 1.009 89 M CB 0.402 32.475 32.600 -0.879 0.000 1.423 89 M HN 0.181 nan 8.290 nan 0.000 0.410 90 G N 4.025 112.821 108.800 -0.007 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 1.030 176.021 174.900 0.151 0.000 1.351 90 G CA -0.011 45.168 45.100 0.131 0.000 0.965 90 G HN 0.584 nan 8.290 nan 0.000 0.533 91 I N -0.080 120.616 120.570 0.210 0.000 2.361 91 I HA -0.074 4.096 4.170 -0.000 0.000 0.251 91 I C 2.525 178.738 176.117 0.160 0.000 1.133 91 I CA 1.997 63.396 61.300 0.165 0.000 1.413 91 I CB -1.217 36.882 38.000 0.166 0.000 1.073 91 I HN 0.465 nan 8.210 nan 0.000 0.424 92 F N 1.967 122.000 119.950 0.137 0.000 2.102 92 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 92 F C 2.481 178.300 175.800 0.031 0.000 1.105 92 F CA 1.852 59.934 58.000 0.137 0.000 1.239 92 F CB -0.675 38.463 39.000 0.229 0.000 0.991 92 F HN 0.066 nan 8.300 nan 0.000 0.474 93 G N 0.030 108.938 108.800 0.181 0.000 2.446 93 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 93 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 93 G C 1.535 176.517 174.900 0.137 0.000 1.168 93 G CA 0.959 46.152 45.100 0.155 0.000 0.771 93 G HN 0.345 nan 8.290 nan 0.000 0.551 94 E N 1.096 121.374 120.200 0.130 0.000 2.058 94 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 94 E C 2.385 179.074 176.600 0.148 0.000 0.997 94 E CA 0.752 57.283 56.400 0.218 0.000 0.801 94 E CB -0.478 29.334 29.700 0.186 0.000 0.746 94 E HN 0.415 nan 8.360 nan 0.000 0.450 95 N N 0.934 119.508 118.700 -0.210 0.000 2.166 95 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 95 N C 2.077 177.225 175.510 -0.603 0.000 1.019 95 N CA 1.485 54.197 53.050 -0.563 0.000 0.856 95 N CB -0.205 37.404 38.487 -1.463 0.000 0.993 95 N HN 0.348 nan 8.380 nan 0.000 0.426 96 M N -1.919 117.323 119.600 -0.597 0.000 2.394 96 M HA 0.026 4.506 4.480 -0.000 0.000 0.264 96 M C 0.874 176.957 176.300 -0.361 0.000 1.073 96 M CA 1.403 56.471 55.300 -0.386 0.000 1.111 96 M CB -0.281 32.059 32.600 -0.434 0.000 1.401 96 M HN -0.143 nan 8.290 nan 0.000 0.448 97 F N -0.912 119.020 119.950 -0.029 0.000 2.582 97 F HA 0.179 4.706 4.527 -0.000 0.000 0.290 97 F C 1.427 177.154 175.800 -0.122 0.000 1.115 97 F CA 0.480 58.443 58.000 -0.062 0.000 1.445 97 F CB -0.302 38.620 39.000 -0.130 0.000 1.126 97 F HN 0.002 nan 8.300 nan 0.000 0.574 98 Y N -1.158 119.164 120.300 0.036 0.000 2.544 98 Y HA 0.018 4.568 4.550 -0.000 0.000 0.286 98 Y C 0.228 175.951 175.900 -0.294 0.000 1.141 98 Y CA 0.556 58.570 58.100 -0.143 0.000 1.299 98 Y CB -0.464 37.837 38.460 -0.265 0.000 1.030 98 Y HN -0.026 nan 8.280 nan 0.000 0.543 99 H N -2.648 116.506 119.070 0.141 0.000 2.622 99 H HA 0.153 4.709 4.556 -0.000 0.000 0.363 99 H C 0.310 175.756 175.328 0.196 0.000 1.151 99 H CA -0.901 55.243 56.048 0.161 0.000 1.184 99 H CB 1.100 30.954 29.762 0.154 0.000 1.643 99 H HN -0.094 nan 8.280 nan 0.000 0.531 100 F N 1.572 121.638 119.950 0.192 0.000 2.128 100 F HA 0.138 4.665 4.527 -0.000 0.000 0.295 100 F C -0.225 175.655 175.800 0.133 0.000 1.100 100 F CA 1.076 59.152 58.000 0.126 0.000 1.260 100 F CB -0.021 39.036 39.000 0.096 0.000 1.009 100 F HN 0.291 nan 8.300 nan 0.000 0.476 101 L N 0.067 121.211 121.223 -0.132 0.000 2.331 101 L HA 0.671 5.011 4.340 -0.000 0.000 0.275 101 L C 0.244 177.069 176.870 -0.075 0.000 1.022 101 L CA -0.409 54.265 54.840 -0.276 0.000 0.812 101 L CB 1.384 43.282 42.059 -0.269 0.000 1.257 101 L HN 0.153 nan 8.230 nan 0.000 0.435 102 G N 1.364 110.069 108.800 -0.159 0.000 2.690 102 G HA2 0.736 4.696 3.960 -0.000 0.000 0.291 102 G HA3 0.736 4.696 3.960 -0.000 0.000 0.291 102 G C -1.958 172.701 174.900 -0.402 0.000 1.403 102 G CA -0.585 44.342 45.100 -0.289 0.000 0.864 102 G HN 0.529 nan 8.290 nan 0.000 0.480 103 R N -0.497 119.636 120.500 -0.611 0.000 2.561 103 R HA 0.644 4.984 4.340 -0.000 0.000 0.266 103 R C -1.723 174.251 176.300 -0.544 0.000 1.091 103 R CA -0.459 55.229 56.100 -0.687 0.000 0.927 103 R CB 1.947 31.749 30.300 -0.829 0.000 1.240 103 R HN 0.897 nan 8.270 nan 0.000 0.449 104 S N 1.501 116.991 115.700 -0.350 0.000 2.565 104 S HA 0.671 5.141 4.470 -0.000 0.000 0.274 104 S C -1.224 173.121 174.600 -0.424 0.000 1.144 104 S CA -0.137 57.847 58.200 -0.360 0.000 0.849 104 S CB 1.546 64.600 63.200 -0.245 0.000 1.103 104 S HN 0.829 nan 8.310 nan 0.000 0.455 105 G N 0.897 109.341 108.800 -0.593 0.000 2.667 105 G HA2 0.801 4.761 3.960 -0.000 0.000 0.310 105 G HA3 0.801 4.761 3.960 -0.000 0.000 0.310 105 G C -2.052 172.300 174.900 -0.914 0.000 1.259 105 G CA -0.551 44.209 45.100 -0.567 0.000 1.019 105 G HN 0.593 nan 8.290 nan 0.000 0.496 106 Y N -1.914 118.200 120.300 -0.309 0.000 2.597 106 Y HA 0.544 5.094 4.550 -0.000 0.000 0.340 106 Y C -0.022 175.643 175.900 -0.392 0.000 1.097 106 Y CA -0.854 57.040 58.100 -0.343 0.000 1.037 106 Y CB 2.353 40.621 38.460 -0.320 0.000 1.305 106 Y HN 0.442 nan 8.280 nan 0.000 0.463 107 T N 2.345 116.794 114.554 -0.175 0.000 2.791 107 T HA 0.554 4.904 4.350 -0.000 0.000 0.288 107 T C -1.050 173.626 174.700 -0.040 0.000 0.999 107 T CA -0.571 61.424 62.100 -0.176 0.000 0.952 107 T CB 0.698 69.432 68.868 -0.224 0.000 0.938 107 T HN 0.332 nan 8.240 nan 0.000 0.444 108 V N 4.129 124.013 119.914 -0.049 0.000 2.370 108 V HA 0.377 4.497 4.120 -0.000 0.000 0.283 108 V C -0.524 175.602 176.094 0.052 0.000 1.023 108 V CA -0.759 61.519 62.300 -0.038 0.000 0.857 108 V CB 1.116 32.837 31.823 -0.170 0.000 0.985 108 V HN 0.865 nan 8.190 nan 0.000 0.443 109 H N 3.664 122.717 119.070 -0.029 0.000 2.762 109 H HA 0.602 5.158 4.556 -0.000 0.000 0.310 109 H C -0.914 174.325 175.328 -0.147 0.000 1.004 109 H CA -0.352 55.645 56.048 -0.085 0.000 1.267 109 H CB 1.427 31.109 29.762 -0.133 0.000 1.437 109 H HN 0.431 nan 8.280 nan 0.000 0.498 110 V N 5.764 125.425 119.914 -0.422 0.000 2.465 110 V HA 0.250 4.370 4.120 -0.000 0.000 0.279 110 V C -0.137 175.694 176.094 -0.439 0.000 1.045 110 V CA -0.416 61.666 62.300 -0.363 0.000 0.938 110 V CB 1.315 32.982 31.823 -0.260 0.000 0.986 110 V HN 0.786 nan 8.190 nan 0.000 0.467 111 Q N 3.085 122.704 119.800 -0.302 0.000 2.333 111 Q HA 0.697 5.037 4.340 -0.000 0.000 0.267 111 Q C -0.843 175.085 176.000 -0.121 0.000 1.012 111 Q CA -0.331 55.343 55.803 -0.215 0.000 0.824 111 Q CB 2.276 30.930 28.738 -0.140 0.000 1.290 111 Q HN 0.778 nan 8.270 nan 0.000 0.449 112 C N 4.171 123.433 119.300 -0.063 0.000 2.968 112 C HA 0.398 4.858 4.460 -0.000 0.000 0.389 112 C C -1.657 173.356 174.990 0.038 0.000 1.068 112 C CA -0.670 58.358 59.018 0.016 0.000 1.272 112 C CB -0.002 27.787 27.740 0.081 0.000 1.711 112 C HN 1.015 nan 8.230 nan 0.000 0.501 113 N N 4.255 122.961 118.700 0.012 0.000 2.384 113 N HA 0.830 5.570 4.740 -0.000 0.000 0.301 113 N C -0.077 175.396 175.510 -0.063 0.000 1.133 113 N CA 0.047 53.089 53.050 -0.012 0.000 0.853 113 N CB 2.440 40.913 38.487 -0.023 0.000 1.241 113 N HN 0.768 nan 8.380 nan 0.000 0.502 114 A N 1.035 123.781 122.820 -0.122 0.000 2.254 114 A HA 0.697 5.017 4.320 -0.000 0.000 0.186 114 A C -0.343 177.062 177.584 -0.299 0.000 1.413 114 A CA 0.518 52.346 52.037 -0.350 0.000 1.742 114 A CB -0.088 18.668 19.000 -0.408 0.000 2.016 114 A HN 1.079 nan 8.150 nan 0.000 0.796 115 S N -1.598 113.981 115.700 -0.201 0.000 2.636 115 S HA 0.419 4.889 4.470 -0.000 0.000 0.268 115 S C -0.622 174.064 174.600 0.142 0.000 1.159 115 S CA -0.032 58.199 58.200 0.052 0.000 0.815 115 S CB 0.819 64.134 63.200 0.191 0.000 1.130 115 S HN 0.407 nan 8.310 nan 0.000 0.471 116 K N -0.229 120.258 120.400 0.145 0.000 2.555 116 K HA 0.201 4.521 4.320 -0.000 0.000 0.193 116 K C -0.366 176.055 176.600 -0.298 0.000 1.032 116 K CA 0.834 57.084 56.287 -0.061 0.000 1.004 116 K CB -0.399 32.025 32.500 -0.128 0.000 0.804 116 K HN 0.546 nan 8.250 nan 0.000 0.496 117 F N -1.052 118.965 119.950 0.111 0.000 2.683 117 F HA 0.205 4.732 4.527 -0.000 0.000 0.306 117 F C 0.159 175.973 175.800 0.023 0.000 1.102 117 F CA -0.578 57.457 58.000 0.059 0.000 1.244 117 F CB 0.316 39.334 39.000 0.031 0.000 1.029 117 F HN -0.069 nan 8.300 nan 0.000 0.545 118 H N 0.446 119.553 119.070 0.063 0.000 2.567 118 H HA 0.614 5.170 4.556 -0.000 0.000 0.345 118 H C -0.329 174.982 175.328 -0.029 0.000 1.169 118 H CA -0.699 55.349 56.048 0.001 0.000 1.227 118 H CB 1.303 31.050 29.762 -0.025 0.000 1.607 118 H HN 0.126 nan 8.280 nan 0.000 0.534 119 Q N 0.709 120.546 119.800 0.062 0.000 2.379 119 Q HA 0.727 5.067 4.340 -0.000 0.000 0.278 119 Q C -1.066 174.951 176.000 0.028 0.000 1.068 119 Q CA -1.355 54.471 55.803 0.040 0.000 0.816 119 Q CB 3.178 31.924 28.738 0.014 0.000 1.387 119 Q HN 0.879 nan 8.270 nan 0.000 0.413 120 G N 0.529 109.398 108.800 0.116 0.000 2.358 120 G HA2 0.440 4.400 3.960 -0.000 0.000 0.301 120 G HA3 0.440 4.400 3.960 -0.000 0.000 0.301 120 G C -1.498 173.656 174.900 0.423 0.000 1.539 120 G CA -0.505 44.754 45.100 0.264 0.000 0.893 120 G HN 0.592 nan 8.290 nan 0.000 0.636 121 T N 0.888 115.744 114.554 0.503 0.000 2.991 121 T HA 0.600 4.950 4.350 -0.000 0.000 0.303 121 T C -0.348 174.531 174.700 0.298 0.000 1.015 121 T CA -0.506 61.806 62.100 0.353 0.000 1.007 121 T CB 1.365 70.350 68.868 0.195 0.000 1.034 121 T HN 0.553 nan 8.240 nan 0.000 0.446 122 L N 3.098 124.439 121.223 0.196 0.000 2.317 122 L HA 0.642 4.982 4.340 -0.000 0.000 0.281 122 L C -0.681 176.304 176.870 0.192 0.000 1.024 122 L CA -1.210 53.658 54.840 0.046 0.000 0.810 122 L CB 1.524 43.484 42.059 -0.164 0.000 1.240 122 L HN 0.409 nan 8.230 nan 0.000 0.427 123 L N 4.642 125.941 121.223 0.127 0.000 2.265 123 L HA 0.475 4.815 4.340 -0.000 0.000 0.289 123 L C -0.643 176.187 176.870 -0.066 0.000 1.033 123 L CA -0.129 54.673 54.840 -0.063 0.000 0.814 123 L CB 1.395 43.429 42.059 -0.040 0.000 1.203 123 L HN 0.258 nan 8.230 nan 0.000 0.423 124 V N 6.340 126.185 119.914 -0.115 0.000 2.350 124 V HA 0.577 4.697 4.120 -0.000 0.000 0.276 124 V C -0.176 175.889 176.094 -0.049 0.000 1.028 124 V CA -0.506 61.763 62.300 -0.052 0.000 0.860 124 V CB 1.405 33.187 31.823 -0.069 0.000 0.990 124 V HN 0.578 nan 8.190 nan 0.000 0.453 125 V N 5.421 125.332 119.914 -0.006 0.000 2.823 125 V HA 0.575 4.695 4.120 -0.000 0.000 0.312 125 V C -0.262 175.820 176.094 -0.020 0.000 1.072 125 V CA -0.758 61.546 62.300 0.006 0.000 0.937 125 V CB 2.343 34.176 31.823 0.016 0.000 1.013 125 V HN 0.692 nan 8.190 nan 0.000 0.430 126 M N 4.852 124.433 119.600 -0.032 0.000 2.078 126 M HA 0.567 5.047 4.480 -0.000 0.000 0.320 126 M C -0.930 175.415 176.300 0.075 0.000 0.969 126 M CA -0.155 55.126 55.300 -0.033 0.000 0.929 126 M CB 1.163 33.598 32.600 -0.275 0.000 1.504 126 M HN 0.484 nan 8.290 nan 0.000 0.419 127 I N 6.556 127.091 120.570 -0.058 0.000 2.354 127 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 127 I C -2.041 173.911 176.117 -0.275 0.000 0.989 127 I CA -1.807 59.185 61.300 -0.513 0.000 1.188 127 I CB 2.036 39.494 38.000 -0.904 0.000 1.342 127 I HN 0.311 nan 8.210 nan 0.000 0.457 128 P HA 0.130 nan 4.420 nan 0.000 0.285 128 P C -0.715 176.364 177.300 -0.368 0.000 1.259 128 P CA -0.019 62.684 63.100 -0.663 0.000 0.794 128 P CB 0.871 32.131 31.700 -0.734 0.000 0.940 129 E N 0.215 120.241 120.200 -0.290 0.000 2.222 129 E HA -0.264 4.086 4.350 -0.000 0.000 0.189 129 E C -0.198 176.368 176.600 -0.057 0.000 1.415 129 E CA 0.792 57.121 56.400 -0.118 0.000 0.689 129 E CB -2.533 27.115 29.700 -0.086 0.000 1.107 129 E HN 0.702 nan 8.360 nan 0.000 0.350 130 H N 1.039 119.987 119.070 -0.203 0.000 3.092 130 H HA 0.142 4.697 4.556 -0.000 0.000 0.263 130 H C 0.562 175.779 175.328 -0.184 0.000 1.611 130 H CA -0.175 55.747 56.048 -0.210 0.000 1.457 130 H CB 0.326 29.930 29.762 -0.263 0.000 1.731 130 H HN 0.210 nan 8.280 nan 0.000 0.532 131 Q N 5.837 125.573 119.800 -0.106 0.000 2.381 131 Q HA 0.113 4.453 4.340 -0.000 0.000 0.243 131 Q C -0.328 175.533 176.000 -0.232 0.000 1.154 131 Q CA -0.510 55.203 55.803 -0.150 0.000 0.899 131 Q CB 0.243 28.937 28.738 -0.073 0.000 1.396 131 Q HN 0.680 nan 8.270 nan 0.000 0.485 132 L N 2.235 123.253 121.223 -0.342 0.000 2.483 132 L HA 0.295 4.635 4.340 -0.000 0.000 0.275 132 L C 0.321 177.096 176.870 -0.159 0.000 1.220 132 L CA -0.314 54.327 54.840 -0.333 0.000 0.833 132 L CB 0.403 42.229 42.059 -0.388 0.000 1.102 132 L HN 0.609 nan 8.230 nan 0.000 0.490 133 A N 0.999 123.752 122.820 -0.111 0.000 2.322 133 A HA 0.772 5.092 4.320 -0.000 0.000 0.327 133 A C -0.218 177.343 177.584 -0.039 0.000 1.134 133 A CA -0.441 51.559 52.037 -0.062 0.000 0.831 133 A CB 1.564 20.530 19.000 -0.056 0.000 1.288 133 A HN 0.713 nan 8.150 nan 0.000 0.472 134 T N -1.536 113.000 114.554 -0.030 0.000 2.918 134 T HA 0.650 5.000 4.350 -0.000 0.000 0.286 134 T C -0.550 174.138 174.700 -0.019 0.000 1.026 134 T CA -0.627 61.459 62.100 -0.025 0.000 1.031 134 T CB 1.187 70.040 68.868 -0.025 0.000 1.046 134 T HN 0.641 nan 8.240 nan 0.000 0.479 135 V N 3.322 123.228 119.914 -0.012 0.000 2.435 135 V HA 0.376 4.496 4.120 -0.000 0.000 0.290 135 V C 0.215 176.308 176.094 -0.002 0.000 1.030 135 V CA -0.999 61.298 62.300 -0.005 0.000 0.881 135 V CB 0.702 32.531 31.823 0.009 0.000 0.983 135 V HN 1.073 nan 8.190 nan 0.000 0.445 136 N N 3.486 122.186 118.700 -0.001 0.000 2.721 136 N HA -0.191 4.548 4.740 -0.000 0.000 0.249 136 N C 0.291 175.800 175.510 -0.002 0.000 1.072 136 N CA 1.014 54.065 53.050 0.002 0.000 0.710 136 N CB -0.681 37.811 38.487 0.008 0.000 0.993 136 N HN 0.841 nan 8.380 nan 0.000 0.547 137 K N -0.211 120.186 120.400 -0.005 0.000 2.792 137 K HA 0.331 4.651 4.320 -0.000 0.000 0.207 137 K C 1.282 177.880 176.600 -0.003 0.000 1.103 137 K CA 0.236 56.520 56.287 -0.005 0.000 1.048 137 K CB 0.695 33.189 32.500 -0.011 0.000 0.777 137 K HN 0.353 nan 8.250 nan 0.000 0.468 138 G N 2.989 111.788 108.800 -0.002 0.000 2.611 138 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.301 138 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.301 138 G C 0.243 175.142 174.900 -0.002 0.000 1.233 138 G CA 0.607 45.706 45.100 -0.001 0.000 0.993 138 G HN 0.532 nan 8.290 nan 0.000 0.553 139 N N 0.339 119.039 118.700 0.001 0.000 2.295 139 N HA 0.283 5.023 4.740 -0.000 0.000 0.221 139 N C 0.323 175.836 175.510 0.005 0.000 1.129 139 N CA 0.555 53.606 53.050 0.001 0.000 0.836 139 N CB 0.369 38.857 38.487 0.002 0.000 1.040 139 N HN 0.616 nan 8.380 nan 0.000 0.494 140 V N 1.637 121.555 119.914 0.006 0.000 2.470 140 V HA 0.121 4.241 4.120 -0.000 0.000 0.276 140 V C -0.012 176.089 176.094 0.012 0.000 1.040 140 V CA -0.434 61.874 62.300 0.013 0.000 1.008 140 V CB 0.278 32.108 31.823 0.011 0.000 0.990 140 V HN 0.302 nan 8.190 nan 0.000 0.477 141 N N 2.771 121.485 118.700 0.024 0.000 2.489 141 N HA 0.561 5.301 4.740 -0.000 0.000 0.284 141 N C 0.129 175.668 175.510 0.048 0.000 1.158 141 N CA -0.365 52.699 53.050 0.025 0.000 0.965 141 N CB 1.497 40.000 38.487 0.026 0.000 1.195 141 N HN 0.781 nan 8.380 nan 0.000 0.506 142 A N 0.291 123.135 122.820 0.041 0.000 2.566 142 A HA 0.348 4.668 4.320 -0.000 0.000 0.245 142 A C 0.976 178.664 177.584 0.174 0.000 1.056 142 A CA 0.286 52.373 52.037 0.082 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 0.747 109.735 108.800 0.313 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 0.546 175.634 174.900 0.312 0.000 1.248 143 G CA 0.054 45.365 45.100 0.352 0.000 0.838 143 G HN 0.833 nan 8.290 nan 0.000 0.566 144 Y N 1.329 121.708 120.300 0.132 0.000 2.102 144 Y HA -0.307 4.243 4.550 -0.000 0.000 0.280 144 Y C 2.794 178.769 175.900 0.126 0.000 1.178 144 Y CA 2.684 60.856 58.100 0.120 0.000 1.146 144 Y CB 0.075 38.522 38.460 -0.022 0.000 0.968 144 Y HN 0.607 nan 8.280 nan 0.000 0.504 145 K N -1.010 119.468 120.400 0.130 0.000 2.103 145 K HA -0.251 4.069 4.320 -0.000 0.000 0.207 145 K C 1.710 178.186 176.600 -0.207 0.000 1.048 145 K CA 2.029 58.255 56.287 -0.101 0.000 0.930 145 K CB -0.518 31.767 32.500 -0.358 0.000 0.716 145 K HN 0.450 nan 8.250 nan 0.000 0.444 146 Y N 0.388 120.763 120.300 0.125 0.000 2.395 146 Y HA -0.067 4.483 4.550 -0.000 0.000 0.293 146 Y C 2.234 178.231 175.900 0.162 0.000 1.123 146 Y CA 1.340 59.502 58.100 0.104 0.000 1.227 146 Y CB -0.214 38.299 38.460 0.089 0.000 1.012 146 Y HN 0.208 nan 8.280 nan 0.000 0.552 147 T N -3.711 110.987 114.554 0.240 0.000 3.163 147 T HA 0.122 4.472 4.350 -0.000 0.000 0.252 147 T C -0.146 174.453 174.700 -0.168 0.000 1.056 147 T CA 0.104 62.274 62.100 0.117 0.000 0.947 147 T CB -0.612 68.229 68.868 -0.045 0.000 1.016 147 T HN 0.288 nan 8.240 nan 0.000 0.554 148 H N 1.153 120.203 119.070 -0.033 0.000 2.716 148 H HA 0.304 4.860 4.556 -0.000 0.000 0.230 148 H C -1.965 173.372 175.328 0.015 0.000 1.401 148 H CA -1.575 54.442 56.048 -0.051 0.000 1.168 148 H CB 1.033 30.660 29.762 -0.226 0.000 1.935 148 H HN 0.162 nan 8.280 nan 0.000 0.538 149 P HA 0.020 nan 4.420 nan 0.000 0.230 149 P C 1.053 178.386 177.300 0.054 0.000 1.158 149 P CA 1.386 64.489 63.100 0.006 0.000 0.769 149 P CB 0.706 32.314 31.700 -0.152 0.000 0.807 150 G N 2.111 110.985 108.800 0.122 0.000 2.598 150 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.244 150 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.244 150 G C 0.850 175.870 174.900 0.199 0.000 1.302 150 G CA 0.336 45.530 45.100 0.157 0.000 0.903 150 G HN 0.352 nan 8.290 nan 0.000 0.575 151 E N -0.050 120.263 120.200 0.188 0.000 2.267 151 E HA 0.019 4.369 4.350 -0.000 0.000 0.197 151 E C 2.497 179.297 176.600 0.332 0.000 0.998 151 E CA 1.899 58.442 56.400 0.237 0.000 0.830 151 E CB -0.274 29.507 29.700 0.136 0.000 0.751 151 E HN 1.267 nan 8.360 nan 0.000 0.491 152 A N 1.797 124.725 122.820 0.180 0.000 2.015 152 A HA 0.189 4.509 4.320 -0.000 0.000 0.219 152 A C 1.532 179.076 177.584 -0.066 0.000 1.163 152 A CA 1.159 53.254 52.037 0.098 0.000 0.646 152 A CB -0.979 18.029 19.000 0.014 0.000 0.806 152 A HN 0.534 nan 8.150 nan 0.000 0.448 153 G N -1.044 107.631 108.800 -0.208 0.000 2.641 153 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.254 153 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.254 153 G C -0.049 174.370 174.900 -0.801 0.000 1.315 153 G CA 0.268 44.855 45.100 -0.855 0.000 0.907 153 G HN 1.152 nan 8.290 nan 0.000 0.572 154 R N 0.117 119.922 120.500 -1.160 0.000 2.561 154 R HA 0.568 4.908 4.340 -0.000 0.000 0.297 154 R C -0.458 175.367 176.300 -0.791 0.000 0.969 154 R CA -0.520 54.945 56.100 -1.058 0.000 0.879 154 R CB 1.247 30.476 30.300 -1.786 0.000 1.178 154 R HN 0.540 nan 8.270 nan 0.000 0.445 155 E N 3.533 123.451 120.200 -0.471 0.000 2.089 155 E HA 0.144 4.494 4.350 -0.000 0.000 0.284 155 E C -0.509 175.852 176.600 -0.397 0.000 1.023 155 E CA -0.580 55.601 56.400 -0.364 0.000 0.819 155 E CB 1.621 31.224 29.700 -0.163 0.000 1.076 155 E HN 0.371 nan 8.360 nan 0.000 0.396 156 V N 2.634 122.279 119.914 -0.449 0.000 2.585 156 V HA 0.129 4.249 4.120 -0.000 0.000 0.296 156 V C 1.271 177.264 176.094 -0.169 0.000 1.035 156 V CA 1.200 63.351 62.300 -0.249 0.000 1.084 156 V CB 0.850 32.622 31.823 -0.085 0.000 0.953 156 V HN 1.063 nan 8.190 nan 0.000 0.483 157 G N 3.645 112.396 108.800 -0.081 0.000 2.149 157 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.235 157 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.235 157 G C 0.497 175.362 174.900 -0.059 0.000 1.018 157 G CA 0.859 45.930 45.100 -0.047 0.000 0.728 157 G HN 1.194 nan 8.290 nan 0.000 0.508 158 T N -4.462 110.046 114.554 -0.077 0.000 3.176 158 T HA 0.271 4.621 4.350 -0.000 0.000 0.259 158 T C 0.747 175.419 174.700 -0.046 0.000 0.978 158 T CA 0.516 62.581 62.100 -0.058 0.000 1.050 158 T CB 0.221 69.049 68.868 -0.068 0.000 1.136 158 T HN 0.213 nan 8.240 nan 0.000 0.465 159 Q N 2.459 122.221 119.800 -0.062 0.000 2.269 159 Q HA 0.224 4.564 4.340 -0.000 0.000 0.300 159 Q C -0.255 175.726 176.000 -0.030 0.000 1.070 159 Q CA 0.138 55.915 55.803 -0.042 0.000 0.957 159 Q CB 0.712 29.419 28.738 -0.053 0.000 1.131 159 Q HN 0.360 nan 8.270 nan 0.000 0.377 160 V N 4.248 124.153 119.914 -0.014 0.000 2.446 160 V HA -0.060 4.060 4.120 -0.000 0.000 0.276 160 V C 0.820 176.900 176.094 -0.025 0.000 1.030 160 V CA 0.084 62.377 62.300 -0.011 0.000 1.033 160 V CB -0.236 31.587 31.823 0.002 0.000 0.993 160 V HN 0.651 nan 8.190 nan 0.000 0.477 161 E N 4.021 124.199 120.200 -0.037 0.000 2.568 161 E HA -0.034 4.316 4.350 -0.000 0.000 0.262 161 E C 0.054 176.616 176.600 -0.063 0.000 0.961 161 E CA 0.339 56.701 56.400 -0.064 0.000 0.945 161 E CB 0.312 29.984 29.700 -0.046 0.000 0.924 161 E HN 0.659 nan 8.360 nan 0.000 0.467 162 N N 1.102 119.731 118.700 -0.119 0.000 2.509 162 N HA 0.016 4.756 4.740 -0.000 0.000 0.280 162 N C 0.257 175.697 175.510 -0.116 0.000 1.306 162 N CA -0.585 52.413 53.050 -0.087 0.000 0.782 162 N CB 1.552 40.000 38.487 -0.065 0.000 1.493 162 N HN 0.515 nan 8.380 nan 0.000 0.498 163 E N 0.362 120.531 120.200 -0.052 0.000 2.058 163 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 163 E C 0.196 176.755 176.600 -0.069 0.000 0.997 163 E CA 1.236 57.611 56.400 -0.040 0.000 0.801 163 E CB 0.164 29.866 29.700 0.002 0.000 0.746 163 E HN 0.400 nan 8.360 nan 0.000 0.450 164 K N 0.870 121.229 120.400 -0.068 0.000 2.522 164 K HA 0.012 4.332 4.320 -0.000 0.000 0.194 164 K C 0.298 176.701 176.600 -0.329 0.000 1.026 164 K CA 0.053 56.309 56.287 -0.052 0.000 1.119 164 K CB 0.116 32.738 32.500 0.202 0.000 0.856 164 K HN 0.109 nan 8.250 nan 0.000 0.513 165 Q N 2.003 121.486 119.800 -0.530 0.000 2.313 165 Q HA 0.084 4.424 4.340 -0.000 0.000 0.266 165 Q C -2.418 173.437 176.000 -0.242 0.000 0.989 165 Q CA -1.570 53.861 55.803 -0.620 0.000 0.890 165 Q CB 0.828 29.293 28.738 -0.454 0.000 1.200 165 Q HN -0.033 nan 8.270 nan 0.000 0.396 166 P HA 0.035 nan 4.420 nan 0.000 0.274 166 P C -1.055 176.246 177.300 0.003 0.000 1.260 166 P CA -0.463 62.619 63.100 -0.029 0.000 0.793 166 P CB 0.636 32.358 31.700 0.036 0.000 1.048 167 S N -0.081 115.646 115.700 0.045 0.000 2.576 167 S HA 0.066 4.536 4.470 -0.000 0.000 0.276 167 S C 0.349 175.106 174.600 0.261 0.000 1.339 167 S CA 0.053 58.323 58.200 0.117 0.000 1.039 167 S CB -0.386 62.880 63.200 0.111 0.000 0.902 167 S HN 0.266 nan 8.310 nan 0.000 0.516 168 D N 1.292 121.851 120.400 0.264 0.000 2.479 168 D HA 0.226 4.866 4.640 -0.000 0.000 0.218 168 D C -0.881 175.677 176.300 0.430 0.000 1.177 168 D CA -0.146 54.071 54.000 0.361 0.000 0.830 168 D CB 0.221 41.114 40.800 0.155 0.000 1.014 168 D HN 0.534 nan 8.370 nan 0.000 0.503 169 D N 1.441 122.011 120.400 0.284 0.000 2.383 169 D HA -0.025 4.615 4.640 -0.000 0.000 0.245 169 D C 1.547 177.680 176.300 -0.279 0.000 1.263 169 D CA -0.045 54.004 54.000 0.081 0.000 0.936 169 D CB 0.687 41.438 40.800 -0.082 0.000 1.053 169 D HN 0.206 nan 8.370 nan 0.000 0.507 170 N N 2.904 121.516 118.700 -0.146 0.000 2.166 170 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 170 N C 1.768 177.085 175.510 -0.321 0.000 1.019 170 N CA 0.850 53.610 53.050 -0.484 0.000 0.856 170 N CB -0.642 37.825 38.487 -0.033 0.000 0.993 170 N HN 0.606 nan 8.380 nan 0.000 0.426 171 W N 0.330 121.495 121.300 -0.225 0.000 2.611 171 W HA 0.183 4.843 4.660 -0.000 0.000 0.251 171 W C 0.321 176.748 176.519 -0.154 0.000 1.265 171 W CA -0.054 57.202 57.345 -0.149 0.000 1.295 171 W CB -0.743 28.668 29.460 -0.081 0.000 1.129 171 W HN 0.011 nan 8.180 nan 0.000 0.630 172 L N 1.596 122.310 121.223 -0.848 0.000 2.965 172 L HA 0.189 4.528 4.340 -0.000 0.000 0.254 172 L C 0.309 176.892 176.870 -0.479 0.000 1.220 172 L CA -0.113 54.257 54.840 -0.783 0.000 1.023 172 L CB -1.058 40.405 42.059 -0.994 0.000 1.355 172 L HN -0.016 nan 8.230 nan 0.000 0.545 173 N N -0.237 118.162 118.700 -0.502 0.000 2.681 173 N HA -0.297 4.443 4.740 -0.000 0.000 0.250 173 N C -0.034 175.344 175.510 -0.219 0.000 1.133 173 N CA 0.748 53.567 53.050 -0.384 0.000 0.732 173 N CB -0.904 37.535 38.487 -0.080 0.000 1.107 173 N HN 0.312 nan 8.380 nan 0.000 0.559 174 F N -2.267 117.649 119.950 -0.057 0.000 2.973 174 F HA -0.282 4.245 4.527 -0.000 0.000 0.299 174 F C 0.949 176.651 175.800 -0.163 0.000 0.737 174 F CA 1.293 59.228 58.000 -0.107 0.000 1.151 174 F CB -2.068 36.849 39.000 -0.138 0.000 1.440 174 F HN 0.452 nan 8.300 nan 0.000 0.367 175 D N -2.042 118.340 120.400 -0.029 0.000 2.523 175 D HA 0.419 5.059 4.640 -0.000 0.000 0.269 175 D C 1.301 177.557 176.300 -0.072 0.000 1.374 175 D CA 0.595 54.567 54.000 -0.046 0.000 0.820 175 D CB 0.168 40.970 40.800 0.003 0.000 1.211 175 D HN 0.671 nan 8.370 nan 0.000 0.502 176 G N 0.164 108.880 108.800 -0.140 0.000 2.131 176 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.223 176 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.223 176 G C 0.260 175.071 174.900 -0.149 0.000 0.990 176 G CA 0.328 45.334 45.100 -0.157 0.000 0.671 176 G HN 0.966 nan 8.290 nan 0.000 0.521 177 T N -1.560 112.906 114.554 -0.147 0.000 2.924 177 T HA 0.752 5.102 4.350 -0.000 0.000 0.291 177 T C 0.142 174.750 174.700 -0.153 0.000 1.045 177 T CA -1.004 61.031 62.100 -0.108 0.000 1.015 177 T CB 2.375 71.223 68.868 -0.033 0.000 1.103 177 T HN 0.500 nan 8.240 nan 0.000 0.496 178 L N 2.861 124.021 121.223 -0.105 0.000 2.380 178 L HA 0.242 4.582 4.340 -0.000 0.000 0.273 178 L C 1.773 178.615 176.870 -0.047 0.000 1.138 178 L CA -0.781 54.013 54.840 -0.076 0.000 0.832 178 L CB 0.804 42.860 42.059 -0.006 0.000 1.124 178 L HN 0.699 nan 8.230 nan 0.000 0.454 179 L N 3.752 124.957 121.223 -0.031 0.000 2.051 179 L HA -0.156 4.184 4.340 -0.000 0.000 0.214 179 L C 2.144 179.017 176.870 0.004 0.000 1.076 179 L CA 2.398 57.230 54.840 -0.014 0.000 0.758 179 L CB -0.697 41.381 42.059 0.031 0.000 0.890 179 L HN 0.790 nan 8.230 nan 0.000 0.433 180 G N -0.982 107.833 108.800 0.026 0.000 2.501 180 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 180 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 180 G C 1.195 176.083 174.900 -0.019 0.000 1.114 180 G CA 0.868 45.981 45.100 0.021 0.000 0.757 180 G HN 0.524 nan 8.290 nan 0.000 0.559 181 N N -0.049 118.626 118.700 -0.041 0.000 2.270 181 N HA 0.171 4.911 4.740 -0.000 0.000 0.198 181 N C 1.801 177.231 175.510 -0.132 0.000 1.117 181 N CA -0.131 52.869 53.050 -0.084 0.000 0.845 181 N CB 0.368 38.806 38.487 -0.082 0.000 0.980 181 N HN 0.259 nan 8.380 nan 0.000 0.486 182 L N 0.027 121.200 121.223 -0.083 0.000 2.275 182 L HA -0.070 4.270 4.340 -0.000 0.000 0.215 182 L C 1.227 178.016 176.870 -0.135 0.000 1.119 182 L CA 0.500 55.330 54.840 -0.017 0.000 0.790 182 L CB -0.100 41.967 42.059 0.013 0.000 0.919 182 L HN 0.092 nan 8.230 nan 0.000 0.443 183 L N -0.677 120.373 121.223 -0.289 0.000 2.549 183 L HA -0.187 4.153 4.340 -0.000 0.000 0.230 183 L C 2.043 178.790 176.870 -0.206 0.000 1.162 183 L CA 1.093 55.611 54.840 -0.537 0.000 0.834 183 L CB -0.550 41.248 42.059 -0.435 0.000 0.947 183 L HN 0.195 nan 8.230 nan 0.000 0.452 184 I N -1.632 118.796 120.570 -0.237 0.000 3.111 184 I HA -0.070 4.100 4.170 -0.000 0.000 0.272 184 I C 0.619 176.619 176.117 -0.196 0.000 1.268 184 I CA 0.517 61.672 61.300 -0.241 0.000 1.467 184 I CB -0.173 37.592 38.000 -0.391 0.000 1.087 184 I HN -0.146 nan 8.210 nan 0.000 0.467 185 F N 1.309 121.294 119.950 0.058 0.000 2.403 185 F HA 0.489 5.016 4.527 -0.000 0.000 0.326 185 F C -1.922 173.918 175.800 0.067 0.000 1.081 185 F CA -3.147 54.892 58.000 0.067 0.000 1.041 185 F CB -0.551 38.478 39.000 0.049 0.000 1.234 185 F HN -0.238 nan 8.300 nan 0.000 0.503 186 P HA 0.063 nan 4.420 nan 0.000 0.261 186 P C -0.886 176.436 177.300 0.035 0.000 1.183 186 P CA 0.800 63.864 63.100 -0.061 0.000 0.761 186 P CB 0.049 31.597 31.700 -0.253 0.000 0.785 187 H N 1.378 120.380 119.070 -0.112 0.000 2.948 187 H HA 0.560 5.116 4.556 -0.000 0.000 0.315 187 H C -1.498 173.731 175.328 -0.166 0.000 1.360 187 H CA -0.854 55.103 56.048 -0.153 0.000 1.125 187 H CB 1.287 30.936 29.762 -0.188 0.000 1.844 187 H HN 0.343 nan 8.280 nan 0.000 0.529 188 Q N 0.172 119.854 119.800 -0.196 0.000 2.534 188 Q HA 0.420 4.760 4.340 -0.000 0.000 0.290 188 Q C -1.740 174.168 176.000 -0.154 0.000 0.991 188 Q CA -0.770 54.934 55.803 -0.165 0.000 0.783 188 Q CB 3.250 31.926 28.738 -0.104 0.000 1.470 188 Q HN 0.392 nan 8.270 nan 0.000 0.406 189 F N 0.780 120.769 119.950 0.065 0.000 2.532 189 F HA 0.539 5.066 4.527 -0.000 0.000 0.321 189 F C -0.029 175.793 175.800 0.037 0.000 1.089 189 F CA -0.594 57.448 58.000 0.070 0.000 0.926 189 F CB 1.353 40.406 39.000 0.087 0.000 1.168 189 F HN 0.290 nan 8.300 nan 0.000 0.459 190 I N 3.156 123.877 120.570 0.252 0.000 2.412 190 I HA 0.189 4.359 4.170 -0.000 0.000 0.279 190 I C -0.551 175.688 176.117 0.203 0.000 1.063 190 I CA -0.473 60.921 61.300 0.157 0.000 1.193 190 I CB 0.472 38.521 38.000 0.082 0.000 1.370 190 I HN 0.424 nan 8.210 nan 0.000 0.479 191 N N 6.133 124.934 118.700 0.169 0.000 2.437 191 N HA 0.254 4.994 4.740 -0.000 0.000 0.243 191 N C 0.986 176.567 175.510 0.119 0.000 1.041 191 N CA -0.181 52.951 53.050 0.135 0.000 0.940 191 N CB 1.117 39.640 38.487 0.060 0.000 1.133 191 N HN 0.527 nan 8.380 nan 0.000 0.506 192 L N 2.875 124.191 121.223 0.155 0.000 2.211 192 L HA -0.275 4.065 4.340 -0.000 0.000 0.216 192 L C 2.077 178.984 176.870 0.061 0.000 1.092 192 L CA 1.473 56.383 54.840 0.117 0.000 0.767 192 L CB -0.240 41.897 42.059 0.130 0.000 0.894 192 L HN 0.623 nan 8.230 nan 0.000 0.437 193 R N -1.541 118.984 120.500 0.043 0.000 2.193 193 R HA 0.024 4.364 4.340 -0.000 0.000 0.213 193 R C 1.903 178.208 176.300 0.008 0.000 1.055 193 R CA 1.139 57.244 56.100 0.008 0.000 0.995 193 R CB -0.274 30.020 30.300 -0.010 0.000 0.893 193 R HN 0.094 nan 8.270 nan 0.000 0.459 194 S N 0.266 115.981 115.700 0.025 0.000 2.527 194 S HA 0.105 4.575 4.470 -0.000 0.000 0.225 194 S C 0.177 174.795 174.600 0.030 0.000 1.046 194 S CA 0.207 58.421 58.200 0.024 0.000 0.929 194 S CB -0.005 63.212 63.200 0.028 0.000 0.851 194 S HN 0.533 nan 8.310 nan 0.000 0.565 195 N N 1.586 120.312 118.700 0.043 0.000 2.509 195 N HA 0.287 5.027 4.740 -0.000 0.000 0.280 195 N C -1.240 174.293 175.510 0.039 0.000 1.306 195 N CA -0.684 52.389 53.050 0.038 0.000 0.782 195 N CB 0.677 39.188 38.487 0.040 0.000 1.493 195 N HN 0.198 nan 8.380 nan 0.000 0.498 196 N N -2.029 116.684 118.700 0.021 0.000 2.238 196 N HA 0.167 4.907 4.740 -0.000 0.000 0.235 196 N C -1.121 174.370 175.510 -0.032 0.000 1.209 196 N CA -0.316 52.741 53.050 0.011 0.000 0.879 196 N CB 0.079 38.571 38.487 0.008 0.000 1.136 196 N HN 0.672 nan 8.380 nan 0.000 0.517 197 S N -1.831 113.837 115.700 -0.055 0.000 2.595 197 S HA 0.822 5.292 4.470 -0.000 0.000 0.270 197 S C -1.747 172.763 174.600 -0.149 0.000 1.145 197 S CA -0.675 57.418 58.200 -0.179 0.000 0.825 197 S CB 1.175 64.232 63.200 -0.239 0.000 1.107 197 S HN 0.504 nan 8.310 nan 0.000 0.461 198 A N 0.758 123.426 122.820 -0.254 0.000 2.422 198 A HA 0.868 5.188 4.320 -0.000 0.000 0.302 198 A C -0.648 176.848 177.584 -0.147 0.000 1.041 198 A CA -0.738 51.212 52.037 -0.144 0.000 0.708 198 A CB 1.798 20.726 19.000 -0.120 0.000 1.257 198 A HN 0.936 nan 8.150 nan 0.000 0.414 199 T N 2.295 116.832 114.554 -0.028 0.000 2.881 199 T HA 0.603 4.953 4.350 -0.000 0.000 0.291 199 T C -1.046 173.634 174.700 -0.033 0.000 0.990 199 T CA -0.132 61.998 62.100 0.050 0.000 0.976 199 T CB 0.650 69.618 68.868 0.167 0.000 0.970 199 T HN 0.429 nan 8.240 nan 0.000 0.438 200 L N 3.704 124.878 121.223 -0.082 0.000 2.381 200 L HA 0.641 4.981 4.340 -0.000 0.000 0.274 200 L C -0.877 175.863 176.870 -0.217 0.000 0.988 200 L CA -0.564 54.178 54.840 -0.163 0.000 0.824 200 L CB 1.683 43.612 42.059 -0.216 0.000 1.263 200 L HN 0.564 nan 8.230 nan 0.000 0.410 201 I N 4.047 124.457 120.570 -0.267 0.000 2.330 201 I HA 0.515 4.685 4.170 -0.000 0.000 0.289 201 I C -0.322 175.540 176.117 -0.425 0.000 1.001 201 I CA -0.554 60.505 61.300 -0.402 0.000 1.193 201 I CB 1.742 39.374 38.000 -0.613 0.000 1.345 201 I HN 0.331 nan 8.210 nan 0.000 0.461 202 V N 5.828 125.468 119.914 -0.457 0.000 2.628 202 V HA 0.783 4.903 4.120 -0.000 0.000 0.306 202 V C -2.657 173.285 176.094 -0.254 0.000 1.045 202 V CA -2.039 59.991 62.300 -0.449 0.000 0.905 202 V CB 1.590 32.804 31.823 -1.015 0.000 0.997 202 V HN 0.471 nan 8.190 nan 0.000 0.436 203 P HA 0.259 nan 4.420 nan 0.000 0.279 203 P C -1.278 176.172 177.300 0.250 0.000 1.276 203 P CA -0.500 62.629 63.100 0.048 0.000 0.801 203 P CB 0.846 32.628 31.700 0.137 0.000 1.127 204 Y N 0.522 120.822 120.300 0.001 0.000 2.377 204 Y HA 0.311 4.861 4.550 -0.000 0.000 0.330 204 Y C -0.684 175.256 175.900 0.067 0.000 1.108 204 Y CA 0.318 58.442 58.100 0.040 0.000 1.308 204 Y CB 0.254 38.636 38.460 -0.130 0.000 1.216 204 Y HN -0.004 nan 8.280 nan 0.000 0.518 205 V N 7.426 127.051 119.914 -0.482 0.000 2.483 205 V HA 0.451 4.571 4.120 -0.000 0.000 0.297 205 V C -0.717 174.940 176.094 -0.728 0.000 1.027 205 V CA -0.752 61.270 62.300 -0.462 0.000 0.855 205 V CB 1.401 32.996 31.823 -0.380 0.000 0.995 205 V HN 0.891 nan 8.190 nan 0.000 0.424 206 N N 2.560 120.969 118.700 -0.484 0.000 3.322 206 N HA 0.470 5.210 4.740 -0.000 0.000 0.233 206 N C 0.152 175.595 175.510 -0.111 0.000 1.399 206 N CA 0.103 52.959 53.050 -0.323 0.000 0.894 206 N CB 2.025 40.275 38.487 -0.395 0.000 1.440 206 N HN 0.530 nan 8.380 nan 0.000 0.503 207 A N -0.203 122.591 122.820 -0.044 0.000 2.251 207 A HA 0.345 4.665 4.320 -0.000 0.000 0.209 207 A C 0.317 177.918 177.584 0.027 0.000 1.187 207 A CA 0.942 52.971 52.037 -0.013 0.000 0.823 207 A CB -0.443 18.546 19.000 -0.018 0.000 0.846 207 A HN 0.643 nan 8.150 nan 0.000 0.486 208 V N -4.915 115.037 119.914 0.065 0.000 2.876 208 V HA 0.506 4.626 4.120 -0.000 0.000 0.312 208 V C -2.093 174.098 176.094 0.163 0.000 1.085 208 V CA -1.742 60.612 62.300 0.090 0.000 0.945 208 V CB 1.745 33.617 31.823 0.081 0.000 1.017 208 V HN 0.038 nan 8.190 nan 0.000 0.428 209 P HA -0.041 nan 4.420 nan 0.000 0.218 209 P C 0.301 177.576 177.300 -0.042 0.000 1.148 209 P CA 1.406 64.552 63.100 0.076 0.000 0.822 209 P CB 0.295 32.005 31.700 0.017 0.000 0.784 210 M N -2.049 117.534 119.600 -0.028 0.000 2.622 210 M HA 0.423 4.903 4.480 -0.000 0.000 0.276 210 M C -1.147 175.135 176.300 -0.030 0.000 1.265 210 M CA -0.653 54.564 55.300 -0.140 0.000 0.850 210 M CB 2.861 35.345 32.600 -0.194 0.000 1.720 210 M HN -0.286 nan 8.290 nan 0.000 0.465 211 D N -0.301 120.063 120.400 -0.060 0.000 2.643 211 D HA 0.295 4.935 4.640 -0.000 0.000 0.283 211 D C -1.482 174.718 176.300 -0.166 0.000 1.242 211 D CA -0.188 53.779 54.000 -0.055 0.000 0.863 211 D CB 2.317 43.210 40.800 0.155 0.000 1.382 211 D HN 0.482 nan 8.370 nan 0.000 0.444 212 S N 0.632 116.240 115.700 -0.153 0.000 2.481 212 S HA 0.175 4.645 4.470 -0.000 0.000 0.276 212 S C 1.435 176.063 174.600 0.048 0.000 1.247 212 S CA -0.213 57.920 58.200 -0.110 0.000 1.053 212 S CB 0.122 63.352 63.200 0.050 0.000 0.925 212 S HN 0.383 nan 8.310 nan 0.000 0.491 213 M N 4.472 124.086 119.600 0.024 0.000 2.558 213 M HA 0.015 4.495 4.480 -0.000 0.000 0.255 213 M C 1.484 177.831 176.300 0.078 0.000 1.113 213 M CA 0.477 55.812 55.300 0.057 0.000 1.097 213 M CB -0.084 32.533 32.600 0.028 0.000 1.426 213 M HN 0.567 nan 8.290 nan 0.000 0.488 214 V N 1.160 121.123 119.914 0.082 0.000 2.535 214 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 214 V C 2.278 178.574 176.094 0.336 0.000 1.045 214 V CA 1.537 63.938 62.300 0.168 0.000 1.058 214 V CB -0.471 31.448 31.823 0.161 0.000 0.689 214 V HN 0.530 nan 8.190 nan 0.000 0.461 215 R N -0.632 120.054 120.500 0.310 0.000 2.397 215 R HA 0.148 4.488 4.340 -0.000 0.000 0.241 215 R C 0.389 176.913 176.300 0.374 0.000 0.914 215 R CA -0.057 56.273 56.100 0.384 0.000 1.071 215 R CB 0.056 30.530 30.300 0.291 0.000 1.116 215 R HN 0.499 nan 8.270 nan 0.000 0.524 216 H N 1.129 120.307 119.070 0.180 0.000 2.727 216 H HA 0.402 4.958 4.556 -0.000 0.000 0.330 216 H C -1.335 174.041 175.328 0.079 0.000 0.986 216 H CA -1.504 54.606 56.048 0.104 0.000 1.251 216 H CB 1.021 30.821 29.762 0.063 0.000 1.493 216 H HN -0.051 nan 8.280 nan 0.000 0.515 217 N N 4.479 123.254 118.700 0.125 0.000 2.426 217 N HA 0.084 4.824 4.740 -0.000 0.000 0.257 217 N C 0.682 176.053 175.510 -0.232 0.000 1.002 217 N CA -0.249 52.765 53.050 -0.060 0.000 0.942 217 N CB 0.935 39.371 38.487 -0.084 0.000 1.112 217 N HN 0.679 nan 8.380 nan 0.000 0.499 218 N N 1.150 119.664 118.700 -0.311 0.000 2.135 218 N HA -0.069 4.671 4.740 -0.000 0.000 0.186 218 N C -0.066 175.212 175.510 -0.387 0.000 1.027 218 N CA 1.112 53.888 53.050 -0.456 0.000 0.849 218 N CB 0.186 38.447 38.487 -0.376 0.000 1.002 218 N HN 0.494 nan 8.380 nan 0.000 0.425 219 W N 0.452 121.685 121.300 -0.110 0.000 2.781 219 W HA 0.459 5.119 4.660 -0.000 0.000 0.345 219 W C -0.470 175.982 176.519 -0.111 0.000 1.085 219 W CA -0.511 56.767 57.345 -0.111 0.000 1.198 219 W CB 1.532 30.939 29.460 -0.087 0.000 1.423 219 W HN -0.357 nan 8.180 nan 0.000 0.532 220 S N 2.157 117.968 115.700 0.185 0.000 2.561 220 S HA 0.468 4.938 4.470 -0.000 0.000 0.303 220 S C -1.515 173.151 174.600 0.110 0.000 1.110 220 S CA -0.657 57.606 58.200 0.104 0.000 1.034 220 S CB 1.080 64.305 63.200 0.041 0.000 1.010 220 S HN 0.363 nan 8.310 nan 0.000 0.482 221 L N 5.319 126.652 121.223 0.183 0.000 2.257 221 L HA 0.652 4.992 4.340 -0.000 0.000 0.290 221 L C -1.145 175.926 176.870 0.335 0.000 1.044 221 L CA -0.144 54.806 54.840 0.184 0.000 0.810 221 L CB 0.661 42.811 42.059 0.151 0.000 1.193 221 L HN 0.420 nan 8.230 nan 0.000 0.425 222 V N 6.982 127.036 119.914 0.233 0.000 2.448 222 V HA 0.502 4.622 4.120 -0.000 0.000 0.295 222 V C -0.020 176.240 176.094 0.277 0.000 1.025 222 V CA -0.431 62.056 62.300 0.312 0.000 0.859 222 V CB 1.693 33.652 31.823 0.226 0.000 0.988 222 V HN 0.604 nan 8.190 nan 0.000 0.431 223 I N 5.969 126.765 120.570 0.377 0.000 2.411 223 I HA 0.475 4.645 4.170 -0.000 0.000 0.284 223 I C -1.053 175.264 176.117 0.333 0.000 1.012 223 I CA -0.381 61.112 61.300 0.321 0.000 1.119 223 I CB 1.659 39.889 38.000 0.382 0.000 1.261 223 I HN 0.327 nan 8.210 nan 0.000 0.448 224 I N 8.295 128.980 120.570 0.192 0.000 2.418 224 I HA 0.351 4.521 4.170 -0.000 0.000 0.287 224 I C -2.376 173.794 176.117 0.089 0.000 1.008 224 I CA -2.584 58.795 61.300 0.131 0.000 1.104 224 I CB 1.835 39.905 38.000 0.116 0.000 1.264 224 I HN 0.236 nan 8.210 nan 0.000 0.438 225 P HA 0.091 nan 4.420 nan 0.000 0.280 225 P C 0.867 178.266 177.300 0.164 0.000 1.300 225 P CA -0.045 63.097 63.100 0.070 0.000 0.785 225 P CB 1.040 32.802 31.700 0.103 0.000 0.874 226 V N 0.995 121.027 119.914 0.196 0.000 3.235 226 V HA 0.154 4.274 4.120 -0.000 0.000 0.259 226 V C 0.586 176.783 176.094 0.171 0.000 1.133 226 V CA 0.555 62.964 62.300 0.182 0.000 1.128 226 V CB -0.616 31.338 31.823 0.219 0.000 0.757 226 V HN 0.369 nan 8.190 nan 0.000 0.469 227 C N 1.616 121.050 119.300 0.224 0.000 2.381 227 C HA 0.442 4.902 4.460 -0.000 0.000 0.328 227 C C 0.127 175.295 174.990 0.297 0.000 1.190 227 C CA -0.878 58.261 59.018 0.201 0.000 1.369 227 C CB 0.677 28.514 27.740 0.161 0.000 2.029 227 C HN 0.664 nan 8.230 nan 0.000 0.448 228 Q N 2.011 121.944 119.800 0.222 0.000 2.304 228 Q HA 0.092 4.432 4.340 -0.000 0.000 0.301 228 Q C -0.245 175.835 176.000 0.134 0.000 1.063 228 Q CA -0.009 55.927 55.803 0.223 0.000 0.947 228 Q CB 0.517 29.328 28.738 0.122 0.000 1.201 228 Q HN 0.734 nan 8.270 nan 0.000 0.389 229 L N 4.601 125.832 121.223 0.014 0.000 2.418 229 L HA 0.092 4.432 4.340 -0.000 0.000 0.274 229 L C -0.970 175.782 176.870 -0.196 0.000 1.135 229 L CA 1.055 55.672 54.840 -0.372 0.000 0.870 229 L CB 0.606 42.022 42.059 -1.072 0.000 1.154 229 L HN 0.670 nan 8.230 nan 0.000 0.462 230 Q N 3.734 123.442 119.800 -0.153 0.000 2.345 230 Q HA 0.758 5.098 4.340 -0.000 0.000 0.275 230 Q C -1.173 174.717 176.000 -0.184 0.000 1.063 230 Q CA -0.688 55.040 55.803 -0.125 0.000 0.819 230 Q CB 2.335 31.032 28.738 -0.067 0.000 1.356 230 Q HN 0.849 nan 8.270 nan 0.000 0.418 231 S N 0.275 115.838 115.700 -0.229 0.000 2.655 231 S HA 0.347 4.817 4.470 -0.000 0.000 0.266 231 S C -1.082 173.390 174.600 -0.213 0.000 1.149 231 S CA -0.880 57.111 58.200 -0.347 0.000 0.818 231 S CB 0.890 63.529 63.200 -0.935 0.000 1.130 231 S HN 0.699 nan 8.310 nan 0.000 0.476 232 N N 0.593 119.182 118.700 -0.184 0.000 2.273 232 N HA 0.237 4.977 4.740 -0.000 0.000 0.231 232 N C -0.602 174.846 175.510 -0.104 0.000 1.134 232 N CA 0.027 53.013 53.050 -0.108 0.000 0.856 232 N CB 0.060 38.506 38.487 -0.069 0.000 1.068 232 N HN 0.524 nan 8.380 nan 0.000 0.510 233 N N 1.430 120.050 118.700 -0.135 0.000 2.651 233 N HA 0.094 4.834 4.740 -0.000 0.000 0.277 233 N C 0.896 176.382 175.510 -0.041 0.000 1.787 233 N CA -0.269 52.741 53.050 -0.067 0.000 0.818 233 N CB 0.019 38.490 38.487 -0.027 0.000 1.316 233 N HN 0.168 nan 8.380 nan 0.000 0.503 234 I N -1.906 118.633 120.570 -0.051 0.000 2.567 234 I HA -0.141 4.029 4.170 -0.000 0.000 0.257 234 I C 1.722 177.843 176.117 0.006 0.000 1.184 234 I CA 1.323 62.607 61.300 -0.027 0.000 1.451 234 I CB -0.437 37.542 38.000 -0.033 0.000 1.089 234 I HN 0.223 nan 8.210 nan 0.000 0.441 235 S N 0.864 116.568 115.700 0.007 0.000 2.419 235 S HA -0.202 4.268 4.470 -0.000 0.000 0.233 235 S C 0.974 175.591 174.600 0.029 0.000 1.016 235 S CA 0.672 58.882 58.200 0.016 0.000 0.974 235 S CB -1.187 62.018 63.200 0.009 0.000 0.786 235 S HN 0.693 nan 8.310 nan 0.000 0.492 236 N N 1.060 119.787 118.700 0.045 0.000 2.431 236 N HA 0.250 4.990 4.740 -0.000 0.000 0.265 236 N C -0.722 174.822 175.510 0.057 0.000 1.184 236 N CA -0.319 52.764 53.050 0.055 0.000 0.943 236 N CB 0.177 38.714 38.487 0.083 0.000 1.080 236 N HN 0.338 nan 8.380 nan 0.000 0.477 237 I N 3.312 123.907 120.570 0.042 0.000 2.556 237 I HA 0.006 4.176 4.170 -0.000 0.000 0.284 237 I C -0.117 176.022 176.117 0.038 0.000 1.114 237 I CA -0.362 60.966 61.300 0.047 0.000 1.418 237 I CB 0.932 38.961 38.000 0.048 0.000 1.394 237 I HN 0.229 nan 8.210 nan 0.000 0.552 238 V N 8.643 128.587 119.914 0.050 0.000 2.275 238 V HA 0.275 4.395 4.120 -0.000 0.000 0.272 238 V C -2.142 174.027 176.094 0.125 0.000 1.028 238 V CA -1.510 60.818 62.300 0.047 0.000 0.810 238 V CB 0.801 32.618 31.823 -0.009 0.000 1.043 238 V HN 0.596 nan 8.190 nan 0.000 0.453 239 P HA 0.525 nan 4.420 nan 0.000 0.278 239 P C -0.657 176.661 177.300 0.031 0.000 1.266 239 P CA -0.496 62.639 63.100 0.058 0.000 0.807 239 P CB 1.228 32.940 31.700 0.020 0.000 1.094 240 I N 0.232 120.759 120.570 -0.071 0.000 2.447 240 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 240 I C -0.433 175.581 176.117 -0.172 0.000 1.023 240 I CA -0.233 60.969 61.300 -0.163 0.000 1.083 240 I CB 2.031 39.797 38.000 -0.390 0.000 1.245 240 I HN 0.131 nan 8.210 nan 0.000 0.434 241 T N 5.353 119.812 114.554 -0.159 0.000 2.841 241 T HA 0.559 4.909 4.350 -0.000 0.000 0.283 241 T C -0.475 174.089 174.700 -0.226 0.000 1.000 241 T CA -0.505 61.499 62.100 -0.160 0.000 0.977 241 T CB 2.315 71.121 68.868 -0.104 0.000 0.979 241 T HN 0.143 nan 8.240 nan 0.000 0.446 242 V N 2.705 122.446 119.914 -0.289 0.000 2.495 242 V HA 0.601 4.721 4.120 -0.000 0.000 0.298 242 V C -0.247 175.706 176.094 -0.234 0.000 1.031 242 V CA -0.681 61.404 62.300 -0.359 0.000 0.871 242 V CB 1.935 33.340 31.823 -0.698 0.000 0.988 242 V HN 0.964 nan 8.190 nan 0.000 0.432 243 S N 5.677 121.298 115.700 -0.132 0.000 2.552 243 S HA 0.729 5.199 4.470 -0.000 0.000 0.314 243 S C -0.590 174.102 174.600 0.153 0.000 1.099 243 S CA -0.387 57.814 58.200 0.002 0.000 1.070 243 S CB 1.161 64.305 63.200 -0.093 0.000 0.998 243 S HN 0.536 nan 8.310 nan 0.000 0.474 244 I N 2.121 122.784 120.570 0.155 0.000 2.465 244 I HA 0.489 4.659 4.170 -0.000 0.000 0.291 244 I C -0.191 175.940 176.117 0.023 0.000 1.014 244 I CA -0.475 60.868 61.300 0.071 0.000 1.093 244 I CB 2.134 40.063 38.000 -0.119 0.000 1.267 244 I HN 0.517 nan 8.210 nan 0.000 0.431 245 S N 7.223 122.790 115.700 -0.221 0.000 2.596 245 S HA 0.583 5.053 4.470 -0.000 0.000 0.318 245 S C -2.631 171.802 174.600 -0.279 0.000 1.097 245 S CA -1.577 56.334 58.200 -0.481 0.000 1.080 245 S CB 1.334 63.799 63.200 -1.225 0.000 0.991 245 S HN 0.187 nan 8.310 nan 0.000 0.471 246 P HA 0.318 nan 4.420 nan 0.000 0.272 246 P C -0.872 176.256 177.300 -0.286 0.000 1.230 246 P CA -0.118 62.825 63.100 -0.262 0.000 0.788 246 P CB 0.408 31.941 31.700 -0.279 0.000 0.949 247 M N 0.765 120.150 119.600 -0.358 0.000 2.326 247 M HA 0.244 4.724 4.480 -0.000 0.000 0.292 247 M C -0.522 175.560 176.300 -0.364 0.000 1.081 247 M CA -0.455 54.652 55.300 -0.322 0.000 0.919 247 M CB 1.652 34.031 32.600 -0.369 0.000 1.634 247 M HN 0.376 nan 8.290 nan 0.000 0.451 248 C N 2.038 121.117 119.300 -0.369 0.000 4.350 248 C HA -0.132 4.328 4.460 -0.000 0.000 0.302 248 C C 0.979 175.724 174.990 -0.409 0.000 1.390 248 C CA 0.330 58.926 59.018 -0.704 0.000 2.016 248 C CB -3.148 23.975 27.740 -1.028 0.000 1.271 248 C HN 0.943 nan 8.230 nan 0.000 0.760 249 A N 1.087 123.818 122.820 -0.149 0.000 2.450 249 A HA 0.513 4.833 4.320 -0.000 0.000 0.255 249 A C 0.402 177.882 177.584 -0.174 0.000 1.096 249 A CA 0.588 52.526 52.037 -0.164 0.000 0.778 249 A CB 0.340 19.440 19.000 0.165 0.000 1.031 249 A HN 0.870 nan 8.150 nan 0.000 0.494 250 E N 1.540 121.409 120.200 -0.552 0.000 2.343 250 E HA 0.705 5.055 4.350 -0.000 0.000 0.278 250 E C -1.750 174.334 176.600 -0.859 0.000 0.910 250 E CA -0.634 55.519 56.400 -0.411 0.000 0.757 250 E CB 1.386 31.024 29.700 -0.103 0.000 1.218 250 E HN 0.367 nan 8.360 nan 0.000 0.435 251 F N 0.713 120.500 119.950 -0.270 0.000 2.593 251 F HA 0.715 5.242 4.527 -0.000 0.000 0.320 251 F C 0.170 175.750 175.800 -0.366 0.000 1.060 251 F CA -0.841 56.913 58.000 -0.409 0.000 0.940 251 F CB 2.474 41.026 39.000 -0.746 0.000 1.268 251 F HN 0.565 nan 8.300 nan 0.000 0.475 252 S N -0.085 115.602 115.700 -0.021 0.000 2.607 252 S HA 0.639 5.109 4.470 -0.000 0.000 0.273 252 S C -0.343 174.419 174.600 0.271 0.000 1.148 252 S CA -0.069 58.188 58.200 0.096 0.000 0.833 252 S CB 1.592 64.809 63.200 0.029 0.000 1.130 252 S HN 1.861 nan 8.310 nan 0.000 0.470 253 G N 1.028 109.997 108.800 0.282 0.000 2.401 253 G HA2 0.213 4.173 3.960 -0.000 0.000 0.283 253 G HA3 0.213 4.173 3.960 -0.000 0.000 0.283 253 G C 0.262 175.341 174.900 0.297 0.000 1.117 253 G CA 0.036 45.312 45.100 0.294 0.000 1.051 253 G HN 1.465 nan 8.290 nan 0.000 0.510 254 A N 0.468 123.437 122.820 0.249 0.000 2.407 254 A HA 0.917 5.237 4.320 -0.000 0.000 0.248 254 A C 0.909 178.500 177.584 0.012 0.000 1.082 254 A CA 1.093 53.131 52.037 0.002 0.000 0.785 254 A CB 0.461 19.450 19.000 -0.019 0.000 1.020 254 A HN 1.785 nan 8.150 nan 0.000 0.489 255 R N 0.283 120.774 120.500 -0.015 0.000 3.808 255 R HA 0.698 5.038 4.340 -0.000 0.000 0.256 255 R C -0.095 176.250 176.300 0.075 0.000 0.977 255 R CA -0.371 55.746 56.100 0.030 0.000 0.804 255 R CB 0.214 30.532 30.300 0.029 0.000 1.731 255 R HN 1.045 nan 8.270 nan 0.000 0.393 256 A N 1.046 123.891 122.820 0.042 0.000 2.296 256 A HA 0.340 4.660 4.320 -0.000 0.000 0.264 256 A C -0.432 177.078 177.584 -0.124 0.000 1.097 256 A CA -0.272 51.779 52.037 0.022 0.000 0.811 256 A CB 0.237 19.229 19.000 -0.013 0.000 1.072 256 A HN 0.540 nan 8.150 nan 0.000 0.495 257 K N 0.547 120.720 120.400 -0.379 0.000 2.339 257 K HA 0.235 4.555 4.320 -0.000 0.000 0.286 257 K C -0.497 175.949 176.600 -0.257 0.000 1.050 257 K CA -0.002 55.911 56.287 -0.623 0.000 0.956 257 K CB 0.219 32.123 32.500 -0.992 0.000 0.990 257 K HN 0.664 nan 8.250 nan 0.000 0.475 258 T N 3.080 117.580 114.554 -0.091 0.000 2.870 258 T HA 0.125 4.475 4.350 -0.000 0.000 0.300 258 T C -0.465 174.183 174.700 -0.086 0.000 0.989 258 T CA -0.405 61.706 62.100 0.018 0.000 1.139 258 T CB 0.714 69.712 68.868 0.217 0.000 0.920 258 T HN 0.264 nan 8.240 nan 0.000 0.537 259 V N 4.980 124.824 119.914 -0.117 0.000 2.378 259 V HA 0.327 4.447 4.120 -0.000 0.000 0.288 259 V C 0.153 176.169 176.094 -0.130 0.000 1.016 259 V CA -0.811 61.373 62.300 -0.193 0.000 0.840 259 V CB 1.601 33.327 31.823 -0.162 0.000 0.994 259 V HN 0.677 nan 8.190 nan 0.000 0.431 260 V N 5.270 125.098 119.914 -0.143 0.000 2.567 260 V HA 0.612 4.732 4.120 -0.000 0.000 0.289 260 V C 0.093 176.132 176.094 -0.092 0.000 1.049 260 V CA 0.089 62.340 62.300 -0.081 0.000 0.969 260 V CB 0.946 32.786 31.823 0.029 0.000 0.995 260 V HN 1.092 nan 8.190 nan 0.000 0.471 261 Q N 0.000 119.733 119.800 -0.111 0.000 2.315 261 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 261 Q CA 0.000 55.746 55.803 -0.094 0.000 1.022 261 Q CB 0.000 28.701 28.738 -0.061 0.000 1.108 261 Q HN 0.000 nan 8.270 nan 0.000 0.481