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 1ayn_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 58.203 58.200 0.004 0.000 1.107 10 S CB 0.000 63.203 63.200 0.005 0.000 0.593 11 D N 2.666 123.070 120.400 0.008 0.000 2.363 11 D HA 0.006 4.646 4.640 -0.000 0.000 0.220 11 D C 1.238 177.546 176.300 0.014 0.000 0.994 11 D CA 0.070 54.077 54.000 0.011 0.000 0.890 11 D CB 0.077 40.883 40.800 0.010 0.000 0.906 11 D HN 0.334 nan 8.370 nan 0.000 0.530 12 R N 0.351 120.859 120.500 0.013 0.000 2.210 12 R HA 0.293 4.633 4.340 -0.000 0.000 0.203 12 R C 1.147 177.458 176.300 0.017 0.000 1.010 12 R CA -0.063 56.046 56.100 0.016 0.000 1.008 12 R CB 0.283 30.591 30.300 0.013 0.000 0.923 12 R HN 0.301 nan 8.270 nan 0.000 0.469 13 I N 1.025 121.603 120.570 0.013 0.000 2.577 13 I HA 0.332 4.502 4.170 -0.000 0.000 0.300 13 I C 0.105 176.230 176.117 0.012 0.000 0.990 13 I CA -0.585 60.721 61.300 0.010 0.000 1.283 13 I CB 1.353 39.355 38.000 0.004 0.000 1.411 13 I HN -0.105 nan 8.210 nan 0.000 0.515 14 I N 3.443 124.017 120.570 0.006 0.000 2.842 14 I HA 0.263 4.433 4.170 -0.000 0.000 0.297 14 I C -1.628 174.473 176.117 -0.028 0.000 1.380 14 I CA -0.353 60.948 61.300 0.002 0.000 1.018 14 I CB 2.321 40.334 38.000 0.021 0.000 1.311 14 I HN 0.629 nan 8.210 nan 0.000 0.439 15 Q N 7.164 126.948 119.800 -0.026 0.000 2.285 15 Q HA 0.601 4.941 4.340 -0.000 0.000 0.269 15 Q C -2.111 173.876 176.000 -0.022 0.000 1.030 15 Q CA -0.634 55.142 55.803 -0.044 0.000 0.788 15 Q CB 2.079 30.802 28.738 -0.026 0.000 1.266 15 Q HN 0.626 nan 8.270 nan 0.000 0.438 16 I N 3.193 123.739 120.570 -0.041 0.000 2.382 16 I HA 0.360 4.530 4.170 -0.000 0.000 0.286 16 I C -0.629 175.566 176.117 0.130 0.000 1.002 16 I CA -0.625 60.714 61.300 0.065 0.000 1.135 16 I CB 2.143 40.212 38.000 0.114 0.000 1.288 16 I HN 0.505 nan 8.210 nan 0.000 0.448 17 T N 6.231 120.850 114.554 0.109 0.000 2.779 17 T HA 0.529 4.878 4.350 -0.000 0.000 0.280 17 T C -0.227 174.513 174.700 0.067 0.000 0.987 17 T CA -0.764 61.391 62.100 0.093 0.000 0.966 17 T CB 0.935 69.829 68.868 0.042 0.000 0.933 17 T HN 0.349 nan 8.240 nan 0.000 0.442 18 R N 2.399 122.925 120.500 0.043 0.000 2.500 18 R HA 0.565 4.905 4.340 -0.000 0.000 0.299 18 R C 0.850 177.104 176.300 -0.076 0.000 1.038 18 R CA -0.230 55.813 56.100 -0.095 0.000 0.903 18 R CB 1.320 31.397 30.300 -0.372 0.000 1.177 18 R HN 0.966 nan 8.270 nan 0.000 0.455 19 G N 3.439 112.206 108.800 -0.054 0.000 2.602 19 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.310 19 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.310 19 G C 0.156 175.046 174.900 -0.016 0.000 1.183 19 G CA 0.631 45.708 45.100 -0.038 0.000 0.979 19 G HN 0.596 nan 8.290 nan 0.000 0.545 20 D N 1.515 121.903 120.400 -0.020 0.000 2.368 20 D HA 0.313 4.953 4.640 -0.000 0.000 0.218 20 D C 1.035 177.338 176.300 0.005 0.000 1.112 20 D CA 0.988 54.986 54.000 -0.004 0.000 0.834 20 D CB 0.375 41.173 40.800 -0.002 0.000 0.953 20 D HN 0.665 nan 8.370 nan 0.000 0.505 21 S N -0.394 115.319 115.700 0.022 0.000 2.503 21 S HA 0.645 5.115 4.470 -0.000 0.000 0.301 21 S C -0.154 174.504 174.600 0.097 0.000 1.087 21 S CA -0.512 57.727 58.200 0.064 0.000 1.042 21 S CB 2.625 65.902 63.200 0.129 0.000 1.043 21 S HN -0.181 nan 8.310 nan 0.000 0.489 22 T N 3.197 117.767 114.554 0.026 0.000 2.879 22 T HA 0.534 4.883 4.350 -0.000 0.000 0.290 22 T C -0.647 173.979 174.700 -0.124 0.000 0.993 22 T CA -0.462 61.631 62.100 -0.012 0.000 0.975 22 T CB 0.563 69.421 68.868 -0.017 0.000 0.981 22 T HN 0.657 nan 8.240 nan 0.000 0.439 23 I N 3.349 123.776 120.570 -0.237 0.000 2.530 23 I HA 0.566 4.736 4.170 -0.000 0.000 0.297 23 I C 0.529 176.466 176.117 -0.301 0.000 1.011 23 I CA -0.776 60.285 61.300 -0.399 0.000 1.107 23 I CB 2.262 39.743 38.000 -0.863 0.000 1.285 23 I HN 0.674 nan 8.210 nan 0.000 0.436 24 T N 1.082 115.503 114.554 -0.222 0.000 2.916 24 T HA 0.700 5.050 4.350 -0.000 0.000 0.292 24 T C -0.630 174.027 174.700 -0.072 0.000 1.064 24 T CA -0.911 61.110 62.100 -0.132 0.000 1.011 24 T CB 2.072 70.895 68.868 -0.075 0.000 1.152 24 T HN 0.539 nan 8.240 nan 0.000 0.510 25 S N -0.284 115.404 115.700 -0.021 0.000 2.563 25 S HA 0.276 4.746 4.470 -0.000 0.000 0.279 25 S C -0.278 174.333 174.600 0.019 0.000 1.155 25 S CA -0.625 57.594 58.200 0.032 0.000 0.928 25 S CB 1.680 64.948 63.200 0.114 0.000 1.107 25 S HN 0.778 nan 8.310 nan 0.000 0.462 26 Q N 1.751 121.560 119.800 0.015 0.000 2.319 26 Q HA 0.227 4.567 4.340 -0.000 0.000 0.202 26 Q C -0.693 175.316 176.000 0.015 0.000 0.896 26 Q CA 0.215 56.024 55.803 0.011 0.000 0.942 26 Q CB 0.391 29.132 28.738 0.006 0.000 1.083 26 Q HN 0.560 nan 8.270 nan 0.000 0.510 27 D N 1.401 121.813 120.400 0.021 0.000 2.468 27 D HA 0.164 4.804 4.640 -0.000 0.000 0.272 27 D C -0.721 175.595 176.300 0.026 0.000 1.221 27 D CA 0.038 54.051 54.000 0.021 0.000 0.860 27 D CB 1.568 42.380 40.800 0.019 0.000 1.190 27 D HN -0.029 nan 8.370 nan 0.000 0.509 28 V N -1.584 118.348 119.914 0.030 0.000 3.093 28 V HA 0.923 5.043 4.120 -0.000 0.000 0.320 28 V C 0.182 176.294 176.094 0.030 0.000 1.093 28 V CA -0.811 61.509 62.300 0.034 0.000 1.016 28 V CB 1.976 33.829 31.823 0.049 0.000 1.096 28 V HN 0.255 nan 8.190 nan 0.000 0.452 29 A N 2.331 125.168 122.820 0.029 0.000 3.201 29 A HA 0.548 4.868 4.320 -0.000 0.000 0.312 29 A C 0.444 178.042 177.584 0.024 0.000 1.011 29 A CA -0.133 51.922 52.037 0.030 0.000 0.987 29 A CB -1.318 17.707 19.000 0.042 0.000 1.060 29 A HN 1.332 nan 8.150 nan 0.000 0.505 30 N N -0.452 118.263 118.700 0.025 0.000 5.393 30 N HA -0.178 4.562 4.740 -0.000 0.000 0.330 30 N C -0.206 175.320 175.510 0.026 0.000 0.915 30 N CA 1.253 54.318 53.050 0.025 0.000 1.070 30 N CB -0.958 37.540 38.487 0.018 0.000 0.848 30 N HN 1.482 nan 8.380 nan 0.000 0.486 31 A N -0.650 122.185 122.820 0.025 0.000 2.566 31 A HA 0.721 5.041 4.320 -0.000 0.000 0.292 31 A C -1.003 176.579 177.584 -0.002 0.000 1.112 31 A CA -0.185 51.865 52.037 0.021 0.000 0.707 31 A CB 1.886 20.922 19.000 0.060 0.000 1.302 31 A HN 0.537 nan 8.150 nan 0.000 0.409 32 V N 0.917 120.808 119.914 -0.038 0.000 2.531 32 V HA 0.436 4.556 4.120 -0.000 0.000 0.301 32 V C -0.690 175.358 176.094 -0.076 0.000 1.034 32 V CA -0.509 61.750 62.300 -0.067 0.000 0.865 32 V CB 1.712 33.453 31.823 -0.136 0.000 0.995 32 V HN 0.664 nan 8.190 nan 0.000 0.424 33 V N 4.240 124.137 119.914 -0.027 0.000 2.318 33 V HA 0.426 4.546 4.120 -0.000 0.000 0.271 33 V C 1.108 177.166 176.094 -0.059 0.000 1.030 33 V CA -0.445 61.839 62.300 -0.027 0.000 0.844 33 V CB 1.180 33.087 31.823 0.140 0.000 1.015 33 V HN 1.006 nan 8.190 nan 0.000 0.460 34 G N 4.081 112.786 108.800 -0.158 0.000 2.150 34 G HA2 0.052 4.011 3.960 -0.000 0.000 0.250 34 G HA3 0.052 4.011 3.960 -0.000 0.000 0.250 34 G C 0.117 175.003 174.900 -0.023 0.000 1.179 34 G CA 0.334 45.302 45.100 -0.220 0.000 0.934 34 G HN 0.882 nan 8.290 nan 0.000 0.453 35 Y N -0.160 120.217 120.300 0.129 0.000 4.324 35 Y HA -0.292 4.258 4.550 -0.000 0.000 0.224 35 Y C 2.134 178.100 175.900 0.110 0.000 1.113 35 Y CA 1.451 59.629 58.100 0.130 0.000 1.887 35 Y CB -1.588 36.968 38.460 0.160 0.000 1.602 35 Y HN 1.812 nan 8.280 nan 0.000 0.654 36 G N -1.500 107.411 108.800 0.186 0.000 2.166 36 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 36 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 36 G C -0.068 174.949 174.900 0.196 0.000 0.986 36 G CA 0.253 45.452 45.100 0.166 0.000 0.683 36 G HN 0.692 nan 8.290 nan 0.000 0.527 37 V N 1.168 121.219 119.914 0.228 0.000 2.370 37 V HA 0.497 4.617 4.120 -0.000 0.000 0.283 37 V C 0.423 176.683 176.094 0.276 0.000 1.023 37 V CA -1.144 61.307 62.300 0.252 0.000 0.857 37 V CB 1.559 33.545 31.823 0.271 0.000 0.985 37 V HN 0.314 nan 8.190 nan 0.000 0.443 38 W N 7.742 129.103 121.300 0.102 0.000 2.272 38 W HA 0.332 4.992 4.660 0.000 0.000 0.318 38 W C -2.220 174.395 176.519 0.160 0.000 1.255 38 W CA -2.119 55.273 57.345 0.078 0.000 1.200 38 W CB 1.722 31.202 29.460 0.035 0.000 1.170 38 W HN 0.377 nan 8.180 nan 0.000 0.549 39 P HA -0.053 nan 4.420 nan 0.000 0.266 39 P C -0.778 176.586 177.300 0.107 0.000 1.195 39 P CA 1.097 64.143 63.100 -0.089 0.000 0.768 39 P CB 0.687 32.178 31.700 -0.347 0.000 0.838 40 H N -0.267 118.756 119.070 -0.079 0.000 3.042 40 H HA 0.307 4.863 4.556 -0.000 0.000 0.346 40 H C -0.869 174.371 175.328 -0.147 0.000 1.294 40 H CA -0.837 55.162 56.048 -0.082 0.000 1.141 40 H CB -0.175 29.618 29.762 0.050 0.000 1.872 40 H HN 0.197 nan 8.280 nan 0.000 0.541 41 Y N 0.607 120.925 120.300 0.029 0.000 2.426 41 Y HA 0.103 4.653 4.550 -0.000 0.000 0.344 41 Y C 1.000 176.879 175.900 -0.035 0.000 1.256 41 Y CA -0.280 57.782 58.100 -0.064 0.000 1.451 41 Y CB 0.361 38.801 38.460 -0.033 0.000 1.342 41 Y HN 0.464 nan 8.280 nan 0.000 0.600 42 L N 2.996 124.272 121.223 0.088 0.000 2.410 42 L HA 0.201 4.541 4.340 -0.000 0.000 0.273 42 L C 0.385 177.297 176.870 0.070 0.000 1.152 42 L CA -0.082 54.775 54.840 0.029 0.000 0.855 42 L CB -0.046 41.980 42.059 -0.056 0.000 1.129 42 L HN 0.771 nan 8.230 nan 0.000 0.463 43 T N 3.269 117.875 114.554 0.086 0.000 2.899 43 T HA 0.417 4.767 4.350 -0.000 0.000 0.284 43 T C -1.740 172.983 174.700 0.038 0.000 1.004 43 T CA -1.402 60.739 62.100 0.069 0.000 1.043 43 T CB 0.926 69.843 68.868 0.081 0.000 1.013 43 T HN 0.618 nan 8.240 nan 0.000 0.518 44 P HA -0.079 nan 4.420 nan 0.000 0.225 44 P C 0.946 178.259 177.300 0.021 0.000 1.148 44 P CA 0.891 64.001 63.100 0.017 0.000 0.779 44 P CB 0.215 31.921 31.700 0.011 0.000 0.780 45 Q N 0.104 119.921 119.800 0.028 0.000 2.083 45 Q HA -0.079 4.261 4.340 -0.000 0.000 0.198 45 Q C 1.728 177.746 176.000 0.031 0.000 0.969 45 Q CA 1.440 57.260 55.803 0.028 0.000 0.838 45 Q CB -0.584 28.172 28.738 0.030 0.000 0.900 45 Q HN 0.233 nan 8.270 nan 0.000 0.436 46 D N -0.116 120.307 120.400 0.038 0.000 2.348 46 D HA 0.158 4.798 4.640 -0.000 0.000 0.211 46 D C -0.002 176.316 176.300 0.029 0.000 0.998 46 D CA 0.315 54.339 54.000 0.040 0.000 0.873 46 D CB -0.013 40.822 40.800 0.058 0.000 0.925 46 D HN 0.195 nan 8.370 nan 0.000 0.524 47 A N 0.034 122.867 122.820 0.020 0.000 2.425 47 A HA 0.322 4.642 4.320 -0.000 0.000 0.242 47 A C 1.329 178.922 177.584 0.016 0.000 1.077 47 A CA 0.425 52.467 52.037 0.009 0.000 0.781 47 A CB 0.808 19.810 19.000 0.003 0.000 1.020 47 A HN 0.107 nan 8.150 nan 0.000 0.494 48 T N -0.366 114.197 114.554 0.016 0.000 3.313 48 T HA 0.399 4.749 4.350 -0.000 0.000 0.266 48 T C 0.848 175.567 174.700 0.032 0.000 0.987 48 T CA 0.888 63.004 62.100 0.027 0.000 1.086 48 T CB -0.593 68.296 68.868 0.035 0.000 1.159 48 T HN 1.412 nan 8.240 nan 0.000 0.450 49 A N 2.295 125.135 122.820 0.032 0.000 2.524 49 A HA 0.458 4.778 4.320 -0.000 0.000 0.250 49 A C 1.323 178.928 177.584 0.034 0.000 1.078 49 A CA -0.080 51.985 52.037 0.047 0.000 0.761 49 A CB -0.534 18.496 19.000 0.049 0.000 1.012 49 A HN 0.768 nan 8.150 nan 0.000 0.500 50 I N 0.198 120.792 120.570 0.039 0.000 3.428 50 I HA 0.074 4.244 4.170 -0.000 0.000 0.286 50 I C 0.108 176.242 176.117 0.028 0.000 1.287 50 I CA -0.212 61.106 61.300 0.029 0.000 1.396 50 I CB -0.325 37.692 38.000 0.028 0.000 1.062 50 I HN 0.584 nan 8.210 nan 0.000 0.471 51 D N 2.436 122.858 120.400 0.038 0.000 2.313 51 D HA 0.084 4.724 4.640 -0.000 0.000 0.247 51 D C -0.372 175.942 176.300 0.023 0.000 1.094 51 D CA -0.530 53.493 54.000 0.038 0.000 0.925 51 D CB 1.382 42.217 40.800 0.060 0.000 1.188 51 D HN 0.121 nan 8.370 nan 0.000 0.430 52 K N 1.419 121.829 120.400 0.017 0.000 2.436 52 K HA 0.142 4.462 4.320 -0.000 0.000 0.282 52 K C -2.214 174.386 176.600 -0.001 0.000 1.044 52 K CA -1.042 55.245 56.287 -0.000 0.000 1.028 52 K CB 0.182 32.681 32.500 -0.002 0.000 0.919 52 K HN 0.272 nan 8.250 nan 0.000 0.474 53 P HA 0.026 nan 4.420 nan 0.000 0.275 53 P C -0.829 176.444 177.300 -0.045 0.000 1.227 53 P CA -0.394 62.678 63.100 -0.046 0.000 0.781 53 P CB 1.237 32.886 31.700 -0.084 0.000 0.906 54 T N 2.298 116.833 114.554 -0.032 0.000 2.845 54 T HA 0.272 4.622 4.350 -0.000 0.000 0.288 54 T C -0.657 174.059 174.700 0.027 0.000 0.980 54 T CA -0.422 61.678 62.100 -0.001 0.000 1.071 54 T CB -0.011 68.867 68.868 0.016 0.000 0.941 54 T HN 0.300 nan 8.240 nan 0.000 0.487 55 Q N 4.998 124.813 119.800 0.025 0.000 2.616 55 Q HA 0.255 4.595 4.340 -0.000 0.000 0.250 55 Q C -1.917 174.144 176.000 0.103 0.000 0.991 55 Q CA -1.806 54.036 55.803 0.066 0.000 0.707 55 Q CB 1.711 30.405 28.738 -0.073 0.000 1.247 55 Q HN 0.514 nan 8.270 nan 0.000 0.491 56 P HA -0.201 nan 4.420 nan 0.000 0.221 56 P C 0.100 177.476 177.300 0.127 0.000 1.145 56 P CA 1.209 64.396 63.100 0.144 0.000 0.795 56 P CB 0.306 32.122 31.700 0.193 0.000 0.775 57 D N -1.688 118.801 120.400 0.147 0.000 3.798 57 D HA -0.243 4.397 4.640 -0.000 0.000 0.150 57 D C 1.288 177.639 176.300 0.087 0.000 0.953 57 D CA 2.755 56.826 54.000 0.119 0.000 1.089 57 D CB -1.575 39.277 40.800 0.087 0.000 0.535 57 D HN 0.217 nan 8.370 nan 0.000 0.563 58 T N -2.436 112.152 114.554 0.057 0.000 2.849 58 T HA -0.090 4.260 4.350 -0.000 0.000 0.270 58 T C 1.904 176.625 174.700 0.035 0.000 1.066 58 T CA 2.338 64.456 62.100 0.029 0.000 1.130 58 T CB -0.478 68.402 68.868 0.020 0.000 0.864 58 T HN 0.218 nan 8.240 nan 0.000 0.481 59 S N 0.460 116.203 115.700 0.071 0.000 2.522 59 S HA 0.126 4.596 4.470 -0.000 0.000 0.227 59 S C 2.111 176.811 174.600 0.168 0.000 0.986 59 S CA 0.718 58.976 58.200 0.098 0.000 0.929 59 S CB -0.201 63.057 63.200 0.098 0.000 0.769 59 S HN 0.640 nan 8.310 nan 0.000 0.529 60 S N 1.407 117.221 115.700 0.189 0.000 2.691 60 S HA 0.167 4.637 4.470 -0.000 0.000 0.241 60 S C 0.251 174.975 174.600 0.206 0.000 1.077 60 S CA -0.291 58.107 58.200 0.331 0.000 0.900 60 S CB -0.016 63.423 63.200 0.399 0.000 0.805 60 S HN 0.348 nan 8.310 nan 0.000 0.529 61 N N 3.639 122.379 118.700 0.066 0.000 3.124 61 N HA 0.200 4.940 4.740 -0.000 0.000 0.284 61 N C -0.328 175.057 175.510 -0.207 0.000 1.209 61 N CA 0.027 53.026 53.050 -0.085 0.000 1.149 61 N CB -0.052 38.394 38.487 -0.069 0.000 1.434 61 N HN 0.607 nan 8.380 nan 0.000 0.529 62 R N -1.068 119.220 120.500 -0.353 0.000 2.799 62 R HA 0.453 4.793 4.340 -0.000 0.000 0.270 62 R C -1.151 174.747 176.300 -0.670 0.000 1.010 62 R CA -0.751 55.080 56.100 -0.448 0.000 0.916 62 R CB 0.581 30.665 30.300 -0.360 0.000 1.228 62 R HN -0.202 nan 8.270 nan 0.000 0.469 63 F N 1.463 121.179 119.950 -0.389 0.000 2.504 63 F HA 0.260 4.787 4.527 -0.000 0.000 0.369 63 F C -0.405 175.164 175.800 -0.385 0.000 1.082 63 F CA 0.400 58.209 58.000 -0.318 0.000 1.216 63 F CB 0.440 39.330 39.000 -0.184 0.000 1.108 63 F HN 0.294 nan 8.300 nan 0.000 0.554 64 Y N 1.333 121.712 120.300 0.133 0.000 2.328 64 Y HA 0.332 4.882 4.550 -0.000 0.000 0.336 64 Y C 0.293 176.215 175.900 0.037 0.000 0.960 64 Y CA -1.107 57.029 58.100 0.061 0.000 1.134 64 Y CB 1.467 39.935 38.460 0.013 0.000 1.166 64 Y HN 0.377 nan 8.280 nan 0.000 0.464 65 T N 5.557 120.208 114.554 0.161 0.000 2.743 65 T HA 0.371 4.721 4.350 -0.000 0.000 0.293 65 T C 0.107 174.824 174.700 0.029 0.000 0.945 65 T CA -0.485 61.646 62.100 0.051 0.000 1.030 65 T CB 0.159 69.036 68.868 0.015 0.000 0.912 65 T HN 0.205 nan 8.240 nan 0.000 0.483 66 L N 2.536 123.733 121.223 -0.045 0.000 2.482 66 L HA 0.313 4.653 4.340 -0.000 0.000 0.242 66 L C 0.863 177.730 176.870 -0.005 0.000 1.210 66 L CA -0.215 54.599 54.840 -0.043 0.000 0.819 66 L CB 0.198 42.150 42.059 -0.179 0.000 1.203 66 L HN 0.517 nan 8.230 nan 0.000 0.495 67 D N -0.051 120.386 120.400 0.062 0.000 2.425 67 D HA 0.078 4.718 4.640 -0.000 0.000 0.247 67 D C -0.172 176.166 176.300 0.064 0.000 1.147 67 D CA 0.177 54.221 54.000 0.073 0.000 0.879 67 D CB 0.546 41.410 40.800 0.106 0.000 1.179 67 D HN 0.375 nan 8.370 nan 0.000 0.456 68 S N 2.398 118.114 115.700 0.026 0.000 2.576 68 S HA 0.191 4.661 4.470 -0.000 0.000 0.276 68 S C 0.529 175.137 174.600 0.013 0.000 1.339 68 S CA -0.422 57.776 58.200 -0.003 0.000 1.039 68 S CB 1.026 64.220 63.200 -0.009 0.000 0.902 68 S HN 0.202 nan 8.310 nan 0.000 0.516 69 K N 1.397 121.765 120.400 -0.053 0.000 2.281 69 K HA 0.504 4.824 4.320 -0.000 0.000 0.242 69 K C -0.623 175.974 176.600 -0.005 0.000 0.971 69 K CA -0.544 55.704 56.287 -0.066 0.000 0.834 69 K CB 1.434 33.692 32.500 -0.403 0.000 1.181 69 K HN 0.568 nan 8.250 nan 0.000 0.435 70 M N 1.240 120.929 119.600 0.149 0.000 2.180 70 M HA 0.229 4.709 4.480 -0.000 0.000 0.350 70 M C -0.889 175.672 176.300 0.435 0.000 1.125 70 M CA -0.739 54.696 55.300 0.225 0.000 1.031 70 M CB 1.172 33.889 32.600 0.196 0.000 1.623 70 M HN 0.426 nan 8.290 nan 0.000 0.451 71 W N 6.234 127.644 121.300 0.183 0.000 2.314 71 W HA 0.430 5.090 4.660 -0.000 0.000 0.310 71 W C -1.106 175.551 176.519 0.230 0.000 1.075 71 W CA -0.915 56.617 57.345 0.312 0.000 1.253 71 W CB 0.493 30.085 29.460 0.221 0.000 1.238 71 W HN 0.730 nan 8.180 nan 0.000 0.440 72 N N 1.311 120.300 118.700 0.481 0.000 2.571 72 N HA 0.318 5.058 4.740 -0.000 0.000 0.273 72 N C 0.638 176.250 175.510 0.171 0.000 1.340 72 N CA -0.139 53.007 53.050 0.161 0.000 0.789 72 N CB 0.986 39.555 38.487 0.137 0.000 1.514 72 N HN 0.121 nan 8.380 nan 0.000 0.499 73 S N -1.341 114.392 115.700 0.055 0.000 2.413 73 S HA -0.291 4.179 4.470 -0.000 0.000 0.237 73 S C 1.293 175.954 174.600 0.101 0.000 1.044 73 S CA 1.888 60.125 58.200 0.062 0.000 1.024 73 S CB -1.429 61.782 63.200 0.017 0.000 0.829 73 S HN 0.911 nan 8.310 nan 0.000 0.475 74 T N -1.572 113.042 114.554 0.100 0.000 3.105 74 T HA 0.354 4.704 4.350 -0.000 0.000 0.253 74 T C 0.347 175.082 174.700 0.058 0.000 1.047 74 T CA -0.293 61.849 62.100 0.070 0.000 0.944 74 T CB -0.169 68.725 68.868 0.044 0.000 1.016 74 T HN 0.221 nan 8.240 nan 0.000 0.544 75 S N 1.857 117.626 115.700 0.115 0.000 2.533 75 S HA 0.235 4.704 4.470 -0.000 0.000 0.282 75 S C 0.938 175.452 174.600 -0.142 0.000 1.304 75 S CA -0.499 57.682 58.200 -0.031 0.000 1.063 75 S CB 1.156 64.421 63.200 0.109 0.000 0.881 75 S HN 0.436 nan 8.310 nan 0.000 0.493 76 K N 1.339 121.565 120.400 -0.291 0.000 2.354 76 K HA 0.305 4.625 4.320 -0.000 0.000 0.194 76 K C 0.938 177.376 176.600 -0.271 0.000 1.045 76 K CA 0.238 56.410 56.287 -0.193 0.000 1.026 76 K CB 0.456 32.898 32.500 -0.097 0.000 0.866 76 K HN 0.856 nan 8.250 nan 0.000 0.530 77 G N 0.287 108.664 108.800 -0.705 0.000 2.359 77 G HA2 0.054 4.014 3.960 -0.000 0.000 0.314 77 G HA3 0.054 4.014 3.960 -0.000 0.000 0.314 77 G C -2.064 172.348 174.900 -0.812 0.000 1.364 77 G CA -1.064 43.682 45.100 -0.590 0.000 0.978 77 G HN 0.043 nan 8.290 nan 0.000 0.615 78 W N -0.297 120.979 121.300 -0.041 0.000 3.167 78 W HA 0.704 5.363 4.660 -0.000 0.000 0.324 78 W C -0.726 175.671 176.519 -0.203 0.000 1.230 78 W CA -1.197 55.950 57.345 -0.330 0.000 1.184 78 W CB 2.087 31.284 29.460 -0.438 0.000 1.414 78 W HN 0.978 nan 8.180 nan 0.000 0.551 79 W N 0.937 122.033 121.300 -0.341 0.000 3.217 79 W HA 0.645 5.305 4.660 -0.000 0.000 0.323 79 W C -1.871 174.449 176.519 -0.333 0.000 1.216 79 W CA -1.547 55.697 57.345 -0.167 0.000 1.194 79 W CB 1.183 30.573 29.460 -0.116 0.000 1.397 79 W HN 0.397 nan 8.180 nan 0.000 0.537 80 W N 1.795 123.352 121.300 0.429 0.000 2.950 80 W HA 0.456 5.116 4.660 -0.000 0.000 0.340 80 W C -0.699 175.966 176.519 0.245 0.000 1.139 80 W CA -1.105 56.406 57.345 0.276 0.000 1.188 80 W CB 3.011 32.524 29.460 0.089 0.000 1.426 80 W HN 0.139 nan 8.180 nan 0.000 0.531 81 K N 2.307 122.941 120.400 0.389 0.000 2.270 81 K HA 0.623 4.943 4.320 -0.000 0.000 0.255 81 K C -0.728 175.926 176.600 0.089 0.000 0.936 81 K CA -0.823 55.561 56.287 0.163 0.000 0.809 81 K CB 2.347 34.864 32.500 0.028 0.000 1.131 81 K HN 0.254 nan 8.250 nan 0.000 0.427 82 L N 4.078 125.315 121.223 0.023 0.000 2.325 82 L HA 0.381 4.721 4.340 -0.000 0.000 0.278 82 L C -1.488 175.428 176.870 0.076 0.000 1.023 82 L CA -1.897 52.911 54.840 -0.054 0.000 0.811 82 L CB 1.748 43.564 42.059 -0.405 0.000 1.249 82 L HN 0.492 nan 8.230 nan 0.000 0.431 83 P HA -0.063 nan 4.420 nan 0.000 0.249 83 P C 0.639 178.069 177.300 0.217 0.000 1.229 83 P CA 0.392 63.654 63.100 0.271 0.000 0.788 83 P CB 0.332 32.321 31.700 0.482 0.000 1.072 84 D N 1.905 122.398 120.400 0.156 0.000 2.149 84 D HA -0.226 4.414 4.640 -0.000 0.000 0.194 84 D C 2.010 178.423 176.300 0.189 0.000 1.001 84 D CA 1.954 56.063 54.000 0.181 0.000 0.849 84 D CB -0.569 40.290 40.800 0.098 0.000 0.939 84 D HN 0.071 nan 8.370 nan 0.000 0.449 85 A N -0.444 122.471 122.820 0.158 0.000 2.070 85 A HA -0.031 4.289 4.320 -0.000 0.000 0.220 85 A C 2.060 179.708 177.584 0.107 0.000 1.159 85 A CA 0.966 53.101 52.037 0.162 0.000 0.656 85 A CB -0.458 18.629 19.000 0.146 0.000 0.800 85 A HN 0.436 nan 8.150 nan 0.000 0.453 86 L N -0.622 120.671 121.223 0.116 0.000 2.769 86 L HA 0.067 4.407 4.340 -0.000 0.000 0.240 86 L C 1.926 178.920 176.870 0.207 0.000 1.163 86 L CA 0.385 55.277 54.840 0.087 0.000 0.962 86 L CB -0.076 41.992 42.059 0.015 0.000 1.258 86 L HN 0.501 nan 8.230 nan 0.000 0.513 87 K N -0.663 119.885 120.400 0.247 0.000 2.281 87 K HA -0.163 4.157 4.320 -0.000 0.000 0.203 87 K C 0.587 177.387 176.600 0.335 0.000 1.046 87 K CA 1.380 57.871 56.287 0.339 0.000 0.938 87 K CB 0.034 32.806 32.500 0.455 0.000 0.737 87 K HN 0.238 nan 8.250 nan 0.000 0.458 88 D N 0.308 120.815 120.400 0.178 0.000 2.538 88 D HA 0.128 4.767 4.640 -0.000 0.000 0.231 88 D C -0.449 175.864 176.300 0.021 0.000 1.229 88 D CA -0.052 54.012 54.000 0.106 0.000 0.828 88 D CB 0.500 41.349 40.800 0.081 0.000 1.035 88 D HN 0.148 nan 8.370 nan 0.000 0.495 89 M N 0.835 120.393 119.600 -0.070 0.000 2.152 89 M HA 0.256 4.736 4.480 -0.000 0.000 0.354 89 M C 1.250 177.387 176.300 -0.271 0.000 1.173 89 M CA -0.255 54.835 55.300 -0.350 0.000 1.110 89 M CB 0.237 32.261 32.600 -0.959 0.000 1.366 89 M HN 0.051 nan 8.290 nan 0.000 0.415 90 G N 4.122 112.919 108.800 -0.006 0.000 2.629 90 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.335 90 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.335 90 G C 1.056 176.047 174.900 0.152 0.000 1.347 90 G CA 0.034 45.218 45.100 0.140 0.000 0.979 90 G HN 0.581 nan 8.290 nan 0.000 0.534 91 I N -0.028 120.669 120.570 0.211 0.000 2.361 91 I HA -0.069 4.101 4.170 -0.000 0.000 0.251 91 I C 2.526 178.732 176.117 0.147 0.000 1.133 91 I CA 1.977 63.373 61.300 0.161 0.000 1.413 91 I CB -1.210 36.885 38.000 0.160 0.000 1.073 91 I HN 0.459 nan 8.210 nan 0.000 0.424 92 F N 1.958 121.980 119.950 0.120 0.000 2.102 92 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 92 F C 2.444 178.250 175.800 0.009 0.000 1.105 92 F CA 1.755 59.822 58.000 0.112 0.000 1.239 92 F CB -0.609 38.518 39.000 0.211 0.000 0.991 92 F HN 0.054 nan 8.300 nan 0.000 0.474 93 G N 0.028 108.910 108.800 0.138 0.000 2.421 93 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 93 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 93 G C 1.538 176.513 174.900 0.126 0.000 1.171 93 G CA 0.873 46.048 45.100 0.125 0.000 0.775 93 G HN 0.330 nan 8.290 nan 0.000 0.543 94 E N 1.124 121.398 120.200 0.123 0.000 2.058 94 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 94 E C 2.391 179.086 176.600 0.158 0.000 0.997 94 E CA 0.783 57.313 56.400 0.216 0.000 0.801 94 E CB -0.469 29.336 29.700 0.175 0.000 0.746 94 E HN 0.373 nan 8.360 nan 0.000 0.450 95 N N 0.953 119.533 118.700 -0.199 0.000 2.166 95 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 95 N C 2.060 177.218 175.510 -0.586 0.000 1.019 95 N CA 1.506 54.229 53.050 -0.545 0.000 0.856 95 N CB -0.223 37.404 38.487 -1.432 0.000 0.993 95 N HN 0.354 nan 8.380 nan 0.000 0.426 96 M N -2.115 117.122 119.600 -0.607 0.000 2.476 96 M HA 0.042 4.522 4.480 -0.000 0.000 0.262 96 M C 0.812 176.887 176.300 -0.376 0.000 1.079 96 M CA 1.337 56.387 55.300 -0.416 0.000 1.104 96 M CB -0.210 32.104 32.600 -0.475 0.000 1.409 96 M HN -0.145 nan 8.290 nan 0.000 0.467 97 F N -0.969 118.959 119.950 -0.038 0.000 2.582 97 F HA 0.197 4.724 4.527 -0.000 0.000 0.290 97 F C 1.426 177.151 175.800 -0.126 0.000 1.115 97 F CA 0.445 58.404 58.000 -0.069 0.000 1.445 97 F CB -0.284 38.637 39.000 -0.132 0.000 1.126 97 F HN -0.009 nan 8.300 nan 0.000 0.574 98 Y N -1.080 119.235 120.300 0.025 0.000 2.516 98 Y HA 0.000 4.550 4.550 -0.000 0.000 0.291 98 Y C 0.290 175.992 175.900 -0.329 0.000 1.131 98 Y CA 0.626 58.628 58.100 -0.163 0.000 1.281 98 Y CB -0.458 37.833 38.460 -0.282 0.000 1.013 98 Y HN -0.033 nan 8.280 nan 0.000 0.554 99 H N -2.384 116.775 119.070 0.148 0.000 2.524 99 H HA 0.145 4.701 4.556 -0.000 0.000 0.353 99 H C 0.380 175.820 175.328 0.187 0.000 1.136 99 H CA -0.877 55.267 56.048 0.160 0.000 1.193 99 H CB 1.081 30.938 29.762 0.157 0.000 1.558 99 H HN -0.070 nan 8.280 nan 0.000 0.515 100 F N 1.721 121.780 119.950 0.181 0.000 2.128 100 F HA 0.130 4.657 4.527 -0.000 0.000 0.295 100 F C -0.224 175.656 175.800 0.132 0.000 1.100 100 F CA 1.058 59.131 58.000 0.121 0.000 1.260 100 F CB -0.032 39.023 39.000 0.092 0.000 1.009 100 F HN 0.292 nan 8.300 nan 0.000 0.476 101 L N -0.003 121.109 121.223 -0.185 0.000 2.334 101 L HA 0.672 5.012 4.340 -0.000 0.000 0.275 101 L C 0.226 177.052 176.870 -0.074 0.000 1.036 101 L CA -0.384 54.274 54.840 -0.305 0.000 0.807 101 L CB 1.395 43.286 42.059 -0.279 0.000 1.231 101 L HN 0.173 nan 8.230 nan 0.000 0.438 102 G N 1.236 109.942 108.800 -0.157 0.000 2.692 102 G HA2 0.697 4.657 3.960 -0.000 0.000 0.291 102 G HA3 0.697 4.657 3.960 -0.000 0.000 0.291 102 G C -2.022 172.650 174.900 -0.381 0.000 1.423 102 G CA -0.576 44.365 45.100 -0.264 0.000 0.843 102 G HN 0.531 nan 8.290 nan 0.000 0.486 103 R N -0.478 119.669 120.500 -0.589 0.000 2.561 103 R HA 0.682 5.022 4.340 -0.000 0.000 0.266 103 R C -1.672 174.310 176.300 -0.529 0.000 1.091 103 R CA -0.474 55.226 56.100 -0.668 0.000 0.927 103 R CB 2.000 31.802 30.300 -0.830 0.000 1.240 103 R HN 0.906 nan 8.270 nan 0.000 0.449 104 S N 1.327 116.820 115.700 -0.345 0.000 2.578 104 S HA 0.672 5.142 4.470 -0.000 0.000 0.272 104 S C -1.304 173.044 174.600 -0.421 0.000 1.145 104 S CA -0.156 57.821 58.200 -0.372 0.000 0.835 104 S CB 1.561 64.595 63.200 -0.276 0.000 1.104 104 S HN 0.836 nan 8.310 nan 0.000 0.458 105 G N 0.847 109.283 108.800 -0.607 0.000 2.597 105 G HA2 0.794 4.754 3.960 -0.000 0.000 0.317 105 G HA3 0.794 4.754 3.960 -0.000 0.000 0.317 105 G C -2.096 172.266 174.900 -0.897 0.000 1.230 105 G CA -0.524 44.234 45.100 -0.569 0.000 0.996 105 G HN 0.576 nan 8.290 nan 0.000 0.490 106 Y N -1.635 118.475 120.300 -0.317 0.000 2.571 106 Y HA 0.519 5.069 4.550 -0.000 0.000 0.341 106 Y C -0.009 175.654 175.900 -0.395 0.000 1.076 106 Y CA -0.869 57.022 58.100 -0.348 0.000 1.029 106 Y CB 2.459 40.727 38.460 -0.321 0.000 1.308 106 Y HN 0.433 nan 8.280 nan 0.000 0.461 107 T N 2.537 116.985 114.554 -0.177 0.000 2.788 107 T HA 0.514 4.864 4.350 -0.000 0.000 0.296 107 T C -0.856 173.835 174.700 -0.015 0.000 1.009 107 T CA -0.574 61.430 62.100 -0.161 0.000 0.949 107 T CB 0.490 69.239 68.868 -0.199 0.000 0.946 107 T HN 0.322 nan 8.240 nan 0.000 0.453 108 V N 4.054 123.942 119.914 -0.043 0.000 2.394 108 V HA 0.361 4.481 4.120 -0.000 0.000 0.282 108 V C -0.395 175.729 176.094 0.048 0.000 1.031 108 V CA -0.735 61.547 62.300 -0.031 0.000 0.881 108 V CB 0.954 32.680 31.823 -0.161 0.000 0.982 108 V HN 0.859 nan 8.190 nan 0.000 0.451 109 H N 3.574 122.619 119.070 -0.040 0.000 2.887 109 H HA 0.587 5.143 4.556 -0.000 0.000 0.300 109 H C -0.915 174.318 175.328 -0.158 0.000 1.038 109 H CA -0.347 55.641 56.048 -0.101 0.000 1.352 109 H CB 1.402 31.064 29.762 -0.168 0.000 1.473 109 H HN 0.440 nan 8.280 nan 0.000 0.503 110 V N 5.708 125.370 119.914 -0.420 0.000 2.432 110 V HA 0.255 4.375 4.120 -0.000 0.000 0.275 110 V C -0.138 175.698 176.094 -0.431 0.000 1.043 110 V CA -0.411 61.671 62.300 -0.362 0.000 0.925 110 V CB 1.295 32.958 31.823 -0.267 0.000 0.985 110 V HN 0.779 nan 8.190 nan 0.000 0.466 111 Q N 3.079 122.701 119.800 -0.297 0.000 2.337 111 Q HA 0.704 5.044 4.340 -0.000 0.000 0.266 111 Q C -0.829 175.100 176.000 -0.119 0.000 1.023 111 Q CA -0.341 55.337 55.803 -0.208 0.000 0.829 111 Q CB 2.318 30.977 28.738 -0.131 0.000 1.306 111 Q HN 0.776 nan 8.270 nan 0.000 0.449 112 C N 4.095 123.359 119.300 -0.059 0.000 3.044 112 C HA 0.393 4.853 4.460 -0.000 0.000 0.382 112 C C -1.695 173.327 174.990 0.053 0.000 1.071 112 C CA -0.690 58.344 59.018 0.027 0.000 1.296 112 C CB -0.019 27.775 27.740 0.089 0.000 1.730 112 C HN 1.003 nan 8.230 nan 0.000 0.513 113 N N 4.241 122.957 118.700 0.027 0.000 2.417 113 N HA 0.800 5.540 4.740 -0.000 0.000 0.300 113 N C -0.081 175.402 175.510 -0.045 0.000 1.102 113 N CA 0.031 53.081 53.050 0.000 0.000 0.886 113 N CB 2.423 40.901 38.487 -0.016 0.000 1.203 113 N HN 0.742 nan 8.380 nan 0.000 0.496 114 A N 1.558 124.313 122.820 -0.108 0.000 2.364 114 A HA 0.718 5.038 4.320 -0.000 0.000 0.193 114 A C -0.217 177.164 177.584 -0.338 0.000 1.530 114 A CA 0.508 52.340 52.037 -0.341 0.000 1.613 114 A CB -0.119 18.659 19.000 -0.370 0.000 1.767 114 A HN 1.043 nan 8.150 nan 0.000 0.657 115 S N -1.761 113.776 115.700 -0.271 0.000 2.636 115 S HA 0.414 4.884 4.470 -0.000 0.000 0.268 115 S C -0.581 174.101 174.600 0.136 0.000 1.159 115 S CA -0.095 58.104 58.200 -0.001 0.000 0.815 115 S CB 0.828 64.091 63.200 0.106 0.000 1.130 115 S HN 0.388 nan 8.310 nan 0.000 0.471 116 K N -0.313 120.199 120.400 0.188 0.000 2.555 116 K HA 0.198 4.518 4.320 -0.000 0.000 0.193 116 K C -0.379 176.139 176.600 -0.138 0.000 1.032 116 K CA 0.834 57.141 56.287 0.034 0.000 1.004 116 K CB -0.391 32.094 32.500 -0.025 0.000 0.804 116 K HN 0.540 nan 8.250 nan 0.000 0.496 117 F N -0.916 119.107 119.950 0.123 0.000 2.683 117 F HA 0.212 4.739 4.527 -0.000 0.000 0.306 117 F C 0.105 175.952 175.800 0.078 0.000 1.102 117 F CA -0.553 57.500 58.000 0.088 0.000 1.244 117 F CB 0.252 39.289 39.000 0.061 0.000 1.029 117 F HN -0.079 nan 8.300 nan 0.000 0.545 118 H N 0.372 119.491 119.070 0.082 0.000 2.616 118 H HA 0.635 5.191 4.556 -0.000 0.000 0.353 118 H C -0.398 174.920 175.328 -0.016 0.000 1.170 118 H CA -0.770 55.285 56.048 0.012 0.000 1.212 118 H CB 1.391 31.144 29.762 -0.015 0.000 1.653 118 H HN 0.129 nan 8.280 nan 0.000 0.537 119 Q N 0.742 120.586 119.800 0.073 0.000 2.377 119 Q HA 0.739 5.079 4.340 -0.000 0.000 0.279 119 Q C -1.060 174.967 176.000 0.044 0.000 1.049 119 Q CA -1.382 54.453 55.803 0.054 0.000 0.825 119 Q CB 3.173 31.925 28.738 0.024 0.000 1.401 119 Q HN 0.870 nan 8.270 nan 0.000 0.404 120 G N 0.552 109.438 108.800 0.143 0.000 2.361 120 G HA2 0.477 4.437 3.960 -0.000 0.000 0.299 120 G HA3 0.477 4.437 3.960 -0.000 0.000 0.299 120 G C -1.518 173.656 174.900 0.456 0.000 1.544 120 G CA -0.539 44.743 45.100 0.303 0.000 0.860 120 G HN 0.565 nan 8.290 nan 0.000 0.610 121 T N 1.015 115.874 114.554 0.508 0.000 3.011 121 T HA 0.582 4.931 4.350 -0.000 0.000 0.303 121 T C -0.335 174.543 174.700 0.297 0.000 0.997 121 T CA -0.473 61.843 62.100 0.359 0.000 1.007 121 T CB 1.292 70.297 68.868 0.228 0.000 1.017 121 T HN 0.529 nan 8.240 nan 0.000 0.443 122 L N 3.166 124.498 121.223 0.182 0.000 2.317 122 L HA 0.629 4.969 4.340 -0.000 0.000 0.281 122 L C -0.647 176.312 176.870 0.147 0.000 1.024 122 L CA -1.209 53.647 54.840 0.027 0.000 0.810 122 L CB 1.510 43.450 42.059 -0.198 0.000 1.240 122 L HN 0.409 nan 8.230 nan 0.000 0.427 123 L N 4.739 126.005 121.223 0.072 0.000 2.262 123 L HA 0.451 4.791 4.340 -0.000 0.000 0.288 123 L C -0.616 176.189 176.870 -0.108 0.000 1.035 123 L CA -0.141 54.606 54.840 -0.156 0.000 0.820 123 L CB 1.363 43.343 42.059 -0.133 0.000 1.204 123 L HN 0.251 nan 8.230 nan 0.000 0.424 124 V N 6.360 126.187 119.914 -0.144 0.000 2.350 124 V HA 0.563 4.683 4.120 -0.000 0.000 0.276 124 V C -0.138 175.926 176.094 -0.050 0.000 1.028 124 V CA -0.496 61.767 62.300 -0.063 0.000 0.860 124 V CB 1.347 33.123 31.823 -0.077 0.000 0.990 124 V HN 0.563 nan 8.190 nan 0.000 0.453 125 V N 5.465 125.376 119.914 -0.004 0.000 2.823 125 V HA 0.570 4.690 4.120 -0.000 0.000 0.312 125 V C -0.252 175.840 176.094 -0.003 0.000 1.072 125 V CA -0.764 61.546 62.300 0.017 0.000 0.937 125 V CB 2.377 34.212 31.823 0.020 0.000 1.013 125 V HN 0.688 nan 8.190 nan 0.000 0.430 126 M N 4.783 124.377 119.600 -0.010 0.000 2.044 126 M HA 0.558 5.038 4.480 -0.000 0.000 0.333 126 M C -0.881 175.491 176.300 0.121 0.000 1.004 126 M CA -0.153 55.146 55.300 -0.002 0.000 0.954 126 M CB 1.072 33.526 32.600 -0.243 0.000 1.468 126 M HN 0.476 nan 8.290 nan 0.000 0.414 127 I N 6.578 127.130 120.570 -0.029 0.000 2.336 127 I HA 0.388 4.558 4.170 -0.000 0.000 0.292 127 I C -2.028 173.930 176.117 -0.264 0.000 0.991 127 I CA -1.777 59.234 61.300 -0.482 0.000 1.227 127 I CB 1.958 39.442 38.000 -0.859 0.000 1.366 127 I HN 0.303 nan 8.210 nan 0.000 0.466 128 P HA 0.147 nan 4.420 nan 0.000 0.290 128 P C -0.697 176.382 177.300 -0.368 0.000 1.276 128 P CA -0.064 62.634 63.100 -0.671 0.000 0.808 128 P CB 1.070 32.322 31.700 -0.746 0.000 0.966 129 E N 0.241 120.269 120.200 -0.286 0.000 2.252 129 E HA -0.260 4.090 4.350 -0.000 0.000 0.218 129 E C -0.113 176.449 176.600 -0.064 0.000 1.253 129 E CA 0.772 57.100 56.400 -0.122 0.000 0.705 129 E CB -2.532 27.114 29.700 -0.091 0.000 1.172 129 E HN 0.709 nan 8.360 nan 0.000 0.369 130 H N 0.927 119.869 119.070 -0.214 0.000 3.198 130 H HA 0.135 4.691 4.556 -0.000 0.000 0.255 130 H C 0.609 175.820 175.328 -0.195 0.000 1.729 130 H CA -0.131 55.785 56.048 -0.219 0.000 1.495 130 H CB 0.247 29.848 29.762 -0.269 0.000 1.807 130 H HN 0.204 nan 8.280 nan 0.000 0.554 131 Q N 5.493 125.223 119.800 -0.116 0.000 2.300 131 Q HA 0.107 4.447 4.340 -0.000 0.000 0.262 131 Q C -0.350 175.499 176.000 -0.251 0.000 1.109 131 Q CA -0.485 55.217 55.803 -0.168 0.000 0.905 131 Q CB 0.345 29.031 28.738 -0.086 0.000 1.280 131 Q HN 0.677 nan 8.270 nan 0.000 0.426 132 L N 2.437 123.443 121.223 -0.362 0.000 2.473 132 L HA 0.349 4.689 4.340 -0.000 0.000 0.268 132 L C 0.293 177.064 176.870 -0.164 0.000 1.215 132 L CA -0.361 54.272 54.840 -0.345 0.000 0.823 132 L CB 0.522 42.339 42.059 -0.403 0.000 1.099 132 L HN 0.656 nan 8.230 nan 0.000 0.483 133 A N 0.859 123.613 122.820 -0.109 0.000 2.350 133 A HA 0.787 5.107 4.320 -0.000 0.000 0.318 133 A C -0.272 177.290 177.584 -0.037 0.000 1.132 133 A CA -0.431 51.570 52.037 -0.060 0.000 0.811 133 A CB 1.616 20.585 19.000 -0.051 0.000 1.313 133 A HN 0.707 nan 8.150 nan 0.000 0.454 134 T N -1.705 112.832 114.554 -0.029 0.000 2.918 134 T HA 0.666 5.016 4.350 -0.000 0.000 0.286 134 T C -0.638 174.053 174.700 -0.016 0.000 1.026 134 T CA -0.633 61.453 62.100 -0.023 0.000 1.031 134 T CB 1.226 70.079 68.868 -0.025 0.000 1.046 134 T HN 0.674 nan 8.240 nan 0.000 0.479 135 V N 3.210 123.118 119.914 -0.009 0.000 2.459 135 V HA 0.394 4.514 4.120 -0.000 0.000 0.295 135 V C 0.209 176.303 176.094 -0.000 0.000 1.029 135 V CA -1.021 61.278 62.300 -0.002 0.000 0.874 135 V CB 0.857 32.688 31.823 0.013 0.000 0.985 135 V HN 1.075 nan 8.190 nan 0.000 0.438 136 N N 3.265 121.965 118.700 0.001 0.000 2.708 136 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 136 N C 0.403 175.912 175.510 -0.001 0.000 1.097 136 N CA 1.101 54.153 53.050 0.003 0.000 0.710 136 N CB -0.664 37.828 38.487 0.008 0.000 1.032 136 N HN 0.828 nan 8.380 nan 0.000 0.551 137 K N 0.040 120.437 120.400 -0.005 0.000 2.646 137 K HA 0.326 4.646 4.320 -0.000 0.000 0.206 137 K C 1.322 177.920 176.600 -0.004 0.000 1.069 137 K CA 0.296 56.580 56.287 -0.006 0.000 1.067 137 K CB 0.672 33.164 32.500 -0.013 0.000 0.807 137 K HN 0.363 nan 8.250 nan 0.000 0.482 138 G N 2.974 111.773 108.800 -0.003 0.000 2.574 138 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.286 138 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.286 138 G C 0.193 175.091 174.900 -0.003 0.000 1.212 138 G CA 0.481 45.580 45.100 -0.002 0.000 0.979 138 G HN 0.514 nan 8.290 nan 0.000 0.557 139 N N 0.348 119.048 118.700 -0.001 0.000 2.295 139 N HA 0.268 5.008 4.740 -0.000 0.000 0.221 139 N C 0.325 175.837 175.510 0.004 0.000 1.129 139 N CA 0.555 53.605 53.050 -0.000 0.000 0.836 139 N CB 0.394 38.881 38.487 0.001 0.000 1.040 139 N HN 0.615 nan 8.380 nan 0.000 0.494 140 V N 1.786 121.702 119.914 0.004 0.000 2.455 140 V HA 0.122 4.242 4.120 -0.000 0.000 0.273 140 V C -0.008 176.091 176.094 0.009 0.000 1.045 140 V CA -0.492 61.814 62.300 0.010 0.000 0.976 140 V CB 0.228 32.056 31.823 0.009 0.000 0.993 140 V HN 0.284 nan 8.190 nan 0.000 0.475 141 N N 2.831 121.543 118.700 0.020 0.000 2.482 141 N HA 0.553 5.293 4.740 -0.000 0.000 0.279 141 N C 0.164 175.698 175.510 0.041 0.000 1.182 141 N CA -0.384 52.677 53.050 0.019 0.000 0.969 141 N CB 1.248 39.747 38.487 0.021 0.000 1.201 141 N HN 0.760 nan 8.380 nan 0.000 0.523 142 A N 0.124 122.964 122.820 0.034 0.000 2.566 142 A HA 0.378 4.698 4.320 -0.000 0.000 0.245 142 A C 0.964 178.650 177.584 0.170 0.000 1.056 142 A CA 0.164 52.245 52.037 0.074 0.000 0.757 142 A CB -0.733 18.288 19.000 0.036 0.000 0.979 142 A HN 0.601 nan 8.150 nan 0.000 0.508 143 G N 0.738 109.727 108.800 0.314 0.000 2.483 143 G HA2 0.279 4.239 3.960 -0.000 0.000 0.248 143 G HA3 0.279 4.239 3.960 -0.000 0.000 0.248 143 G C 0.548 175.646 174.900 0.329 0.000 1.248 143 G CA 0.071 45.393 45.100 0.370 0.000 0.838 143 G HN 0.848 nan 8.290 nan 0.000 0.566 144 Y N 1.489 121.878 120.300 0.147 0.000 2.102 144 Y HA -0.312 4.238 4.550 -0.000 0.000 0.280 144 Y C 2.753 178.749 175.900 0.159 0.000 1.178 144 Y CA 2.680 60.871 58.100 0.152 0.000 1.146 144 Y CB 0.059 38.526 38.460 0.012 0.000 0.968 144 Y HN 0.617 nan 8.280 nan 0.000 0.504 145 K N -0.970 119.511 120.400 0.136 0.000 2.063 145 K HA -0.251 4.069 4.320 -0.000 0.000 0.208 145 K C 1.777 178.248 176.600 -0.215 0.000 1.048 145 K CA 2.092 58.310 56.287 -0.115 0.000 0.928 145 K CB -0.542 31.715 32.500 -0.404 0.000 0.713 145 K HN 0.451 nan 8.250 nan 0.000 0.442 146 Y N 0.380 120.753 120.300 0.121 0.000 2.373 146 Y HA -0.085 4.465 4.550 -0.000 0.000 0.293 146 Y C 2.244 178.237 175.900 0.155 0.000 1.129 146 Y CA 1.348 59.508 58.100 0.101 0.000 1.226 146 Y CB -0.327 38.185 38.460 0.087 0.000 1.000 146 Y HN 0.215 nan 8.280 nan 0.000 0.549 147 T N -3.782 110.896 114.554 0.207 0.000 3.163 147 T HA 0.124 4.474 4.350 -0.000 0.000 0.252 147 T C -0.130 174.438 174.700 -0.220 0.000 1.056 147 T CA 0.100 62.237 62.100 0.061 0.000 0.947 147 T CB -0.584 68.226 68.868 -0.096 0.000 1.016 147 T HN 0.306 nan 8.240 nan 0.000 0.554 148 H N 1.323 120.360 119.070 -0.055 0.000 2.616 148 H HA 0.303 4.859 4.556 -0.000 0.000 0.229 148 H C -1.996 173.334 175.328 0.003 0.000 1.418 148 H CA -1.513 54.489 56.048 -0.077 0.000 1.248 148 H CB 1.145 30.738 29.762 -0.281 0.000 1.822 148 H HN 0.155 nan 8.280 nan 0.000 0.522 149 P HA 0.057 nan 4.420 nan 0.000 0.237 149 P C 1.033 178.369 177.300 0.061 0.000 1.178 149 P CA 1.231 64.340 63.100 0.015 0.000 0.766 149 P CB 0.738 32.360 31.700 -0.130 0.000 0.876 150 G N 2.445 111.322 108.800 0.128 0.000 2.598 150 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.244 150 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.244 150 G C 0.841 175.863 174.900 0.202 0.000 1.302 150 G CA 0.370 45.566 45.100 0.160 0.000 0.903 150 G HN 0.371 nan 8.290 nan 0.000 0.575 151 E N -0.015 120.298 120.200 0.189 0.000 2.331 151 E HA 0.060 4.410 4.350 -0.000 0.000 0.199 151 E C 2.418 179.217 176.600 0.333 0.000 1.008 151 E CA 1.844 58.385 56.400 0.235 0.000 0.843 151 E CB -0.245 29.536 29.700 0.135 0.000 0.761 151 E HN 1.243 nan 8.360 nan 0.000 0.507 152 A N 1.665 124.600 122.820 0.191 0.000 2.067 152 A HA 0.250 4.570 4.320 -0.000 0.000 0.217 152 A C 1.512 179.059 177.584 -0.062 0.000 1.156 152 A CA 0.989 53.092 52.037 0.110 0.000 0.683 152 A CB -0.845 18.168 19.000 0.023 0.000 0.808 152 A HN 0.523 nan 8.150 nan 0.000 0.455 153 G N -0.917 107.758 108.800 -0.209 0.000 2.641 153 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.254 153 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.254 153 G C -0.062 174.348 174.900 -0.817 0.000 1.315 153 G CA 0.301 44.889 45.100 -0.853 0.000 0.907 153 G HN 1.134 nan 8.290 nan 0.000 0.572 154 R N 0.263 120.043 120.500 -1.199 0.000 2.513 154 R HA 0.562 4.901 4.340 -0.000 0.000 0.301 154 R C -0.466 175.344 176.300 -0.815 0.000 0.968 154 R CA -0.407 55.026 56.100 -1.110 0.000 0.872 154 R CB 1.163 30.302 30.300 -1.935 0.000 1.177 154 R HN 0.555 nan 8.270 nan 0.000 0.444 155 E N 3.585 123.498 120.200 -0.478 0.000 2.089 155 E HA 0.156 4.506 4.350 -0.000 0.000 0.284 155 E C -0.496 175.873 176.600 -0.386 0.000 1.023 155 E CA -0.672 55.503 56.400 -0.376 0.000 0.819 155 E CB 1.656 31.257 29.700 -0.166 0.000 1.076 155 E HN 0.345 nan 8.360 nan 0.000 0.396 156 V N 2.791 122.449 119.914 -0.426 0.000 2.540 156 V HA 0.146 4.266 4.120 -0.000 0.000 0.297 156 V C 1.108 177.111 176.094 -0.153 0.000 1.024 156 V CA 0.960 63.129 62.300 -0.219 0.000 1.105 156 V CB 0.565 32.357 31.823 -0.051 0.000 0.938 156 V HN 1.025 nan 8.190 nan 0.000 0.482 157 G N 3.948 112.704 108.800 -0.074 0.000 2.401 157 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.283 157 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.283 157 G C 0.332 175.199 174.900 -0.055 0.000 1.117 157 G CA 0.521 45.597 45.100 -0.040 0.000 1.051 157 G HN 1.355 nan 8.290 nan 0.000 0.510 158 T N -4.604 109.912 114.554 -0.063 0.000 3.074 158 T HA 0.290 4.640 4.350 -0.000 0.000 0.258 158 T C 0.463 175.141 174.700 -0.037 0.000 0.891 158 T CA 0.185 62.255 62.100 -0.050 0.000 0.867 158 T CB 0.524 69.354 68.868 -0.064 0.000 1.261 158 T HN 0.305 nan 8.240 nan 0.000 0.537 159 Q N 1.662 121.437 119.800 -0.043 0.000 2.261 159 Q HA 0.496 4.836 4.340 -0.000 0.000 0.252 159 Q C -0.446 175.542 176.000 -0.020 0.000 0.915 159 Q CA -0.348 55.438 55.803 -0.028 0.000 0.915 159 Q CB 2.175 30.892 28.738 -0.034 0.000 1.204 159 Q HN 0.210 nan 8.270 nan 0.000 0.421 160 V N 3.432 123.342 119.914 -0.008 0.000 2.223 160 V HA 0.006 4.126 4.120 -0.000 0.000 0.249 160 V C 0.571 176.657 176.094 -0.012 0.000 1.233 160 V CA -0.108 62.189 62.300 -0.006 0.000 1.131 160 V CB -0.942 30.883 31.823 0.004 0.000 1.298 160 V HN 0.684 nan 8.190 nan 0.000 0.498 161 E N 3.274 123.455 120.200 -0.032 0.000 3.414 161 E HA -0.189 4.161 4.350 -0.000 0.000 0.300 161 E C 0.261 176.826 176.600 -0.058 0.000 0.862 161 E CA 0.741 57.103 56.400 -0.063 0.000 0.998 161 E CB 0.298 29.967 29.700 -0.051 0.000 0.990 161 E HN 0.700 nan 8.360 nan 0.000 0.516 162 N N 1.932 120.562 118.700 -0.117 0.000 2.362 162 N HA 0.008 4.748 4.740 -0.000 0.000 0.299 162 N C 0.533 175.966 175.510 -0.128 0.000 1.170 162 N CA -0.350 52.648 53.050 -0.087 0.000 0.825 162 N CB 1.601 40.066 38.487 -0.037 0.000 1.299 162 N HN 0.565 nan 8.380 nan 0.000 0.502 163 E N 0.928 121.094 120.200 -0.056 0.000 2.097 163 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 163 E C 0.303 176.853 176.600 -0.083 0.000 1.000 163 E CA 1.342 57.714 56.400 -0.047 0.000 0.804 163 E CB 0.225 29.923 29.700 -0.003 0.000 0.740 163 E HN 0.414 nan 8.360 nan 0.000 0.454 164 K N 0.942 121.284 120.400 -0.096 0.000 2.504 164 K HA 0.025 4.345 4.320 -0.000 0.000 0.199 164 K C 0.103 176.469 176.600 -0.391 0.000 1.028 164 K CA 0.040 56.276 56.287 -0.085 0.000 1.164 164 K CB 0.200 32.807 32.500 0.178 0.000 0.877 164 K HN 0.096 nan 8.250 nan 0.000 0.508 165 Q N 2.251 121.733 119.800 -0.530 0.000 2.286 165 Q HA 0.089 4.429 4.340 -0.000 0.000 0.267 165 Q C -2.315 173.545 176.000 -0.235 0.000 1.028 165 Q CA -1.767 53.679 55.803 -0.595 0.000 0.901 165 Q CB 0.794 29.287 28.738 -0.408 0.000 1.183 165 Q HN -0.001 nan 8.270 nan 0.000 0.392 166 P HA -0.026 nan 4.420 nan 0.000 0.274 166 P C -0.738 176.569 177.300 0.012 0.000 1.264 166 P CA -0.327 62.759 63.100 -0.024 0.000 0.795 166 P CB 0.499 32.220 31.700 0.035 0.000 1.064 167 S N -0.376 115.359 115.700 0.057 0.000 2.576 167 S HA 0.082 4.552 4.470 -0.000 0.000 0.276 167 S C 0.371 175.156 174.600 0.308 0.000 1.339 167 S CA -0.088 58.195 58.200 0.138 0.000 1.039 167 S CB -0.406 62.870 63.200 0.127 0.000 0.902 167 S HN 0.252 nan 8.310 nan 0.000 0.516 168 D N 1.193 121.775 120.400 0.304 0.000 2.479 168 D HA 0.223 4.863 4.640 -0.000 0.000 0.218 168 D C -0.868 175.687 176.300 0.426 0.000 1.177 168 D CA -0.123 54.124 54.000 0.411 0.000 0.830 168 D CB 0.240 41.151 40.800 0.186 0.000 1.014 168 D HN 0.529 nan 8.370 nan 0.000 0.503 169 D N 1.506 122.057 120.400 0.252 0.000 2.416 169 D HA -0.023 4.617 4.640 -0.000 0.000 0.240 169 D C 1.502 177.573 176.300 -0.381 0.000 1.250 169 D CA -0.046 53.971 54.000 0.028 0.000 0.967 169 D CB 0.622 41.361 40.800 -0.102 0.000 1.059 169 D HN 0.206 nan 8.370 nan 0.000 0.512 170 N N 2.654 121.202 118.700 -0.253 0.000 2.166 170 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 170 N C 1.788 177.121 175.510 -0.295 0.000 1.019 170 N CA 0.888 53.631 53.050 -0.511 0.000 0.856 170 N CB -0.685 37.760 38.487 -0.070 0.000 0.993 170 N HN 0.603 nan 8.380 nan 0.000 0.426 171 W N 0.349 121.516 121.300 -0.221 0.000 2.525 171 W HA 0.180 4.840 4.660 -0.000 0.000 0.259 171 W C 0.399 176.831 176.519 -0.145 0.000 1.253 171 W CA -0.033 57.228 57.345 -0.140 0.000 1.262 171 W CB -0.761 28.652 29.460 -0.079 0.000 1.122 171 W HN 0.013 nan 8.180 nan 0.000 0.607 172 L N 1.568 122.275 121.223 -0.860 0.000 2.965 172 L HA 0.188 4.528 4.340 -0.000 0.000 0.254 172 L C 0.313 176.894 176.870 -0.482 0.000 1.220 172 L CA -0.103 54.254 54.840 -0.805 0.000 1.023 172 L CB -1.022 40.420 42.059 -1.027 0.000 1.355 172 L HN -0.021 nan 8.230 nan 0.000 0.545 173 N N -0.201 118.203 118.700 -0.494 0.000 2.661 173 N HA -0.300 4.440 4.740 -0.000 0.000 0.249 173 N C -0.023 175.376 175.510 -0.185 0.000 1.142 173 N CA 0.764 53.589 53.050 -0.375 0.000 0.727 173 N CB -0.958 37.478 38.487 -0.085 0.000 1.099 173 N HN 0.319 nan 8.380 nan 0.000 0.558 174 F N -2.346 117.578 119.950 -0.044 0.000 2.973 174 F HA -0.287 4.240 4.527 -0.000 0.000 0.299 174 F C 0.975 176.692 175.800 -0.139 0.000 0.737 174 F CA 1.240 59.188 58.000 -0.087 0.000 1.151 174 F CB -2.015 36.916 39.000 -0.114 0.000 1.440 174 F HN 0.445 nan 8.300 nan 0.000 0.367 175 D N -1.867 118.530 120.400 -0.005 0.000 2.523 175 D HA 0.402 5.042 4.640 -0.000 0.000 0.269 175 D C 1.297 177.557 176.300 -0.066 0.000 1.374 175 D CA 0.610 54.593 54.000 -0.030 0.000 0.820 175 D CB 0.161 40.975 40.800 0.022 0.000 1.211 175 D HN 0.704 nan 8.370 nan 0.000 0.502 176 G N 0.325 109.042 108.800 -0.137 0.000 2.130 176 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 176 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 176 G C 0.203 175.012 174.900 -0.152 0.000 0.999 176 G CA 0.280 45.284 45.100 -0.161 0.000 0.686 176 G HN 0.938 nan 8.290 nan 0.000 0.515 177 T N -1.516 112.946 114.554 -0.154 0.000 2.893 177 T HA 0.737 5.087 4.350 -0.000 0.000 0.291 177 T C 0.161 174.764 174.700 -0.161 0.000 1.028 177 T CA -0.996 61.035 62.100 -0.115 0.000 0.995 177 T CB 2.353 71.198 68.868 -0.038 0.000 1.051 177 T HN 0.515 nan 8.240 nan 0.000 0.470 178 L N 3.229 124.383 121.223 -0.115 0.000 2.410 178 L HA 0.185 4.525 4.340 -0.000 0.000 0.273 178 L C 1.807 178.646 176.870 -0.052 0.000 1.152 178 L CA -0.740 54.050 54.840 -0.084 0.000 0.855 178 L CB 0.587 42.639 42.059 -0.012 0.000 1.129 178 L HN 0.686 nan 8.230 nan 0.000 0.463 179 L N 4.000 125.201 121.223 -0.036 0.000 2.021 179 L HA -0.170 4.170 4.340 -0.000 0.000 0.215 179 L C 2.189 179.060 176.870 0.002 0.000 1.074 179 L CA 2.439 57.270 54.840 -0.017 0.000 0.760 179 L CB -0.796 41.282 42.059 0.031 0.000 0.889 179 L HN 0.792 nan 8.230 nan 0.000 0.433 180 G N -0.948 107.868 108.800 0.026 0.000 2.499 180 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.221 180 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.221 180 G C 1.254 176.143 174.900 -0.017 0.000 1.109 180 G CA 0.955 46.069 45.100 0.023 0.000 0.749 180 G HN 0.531 nan 8.290 nan 0.000 0.568 181 N N -0.000 118.676 118.700 -0.039 0.000 2.322 181 N HA 0.152 4.892 4.740 -0.000 0.000 0.194 181 N C 1.839 177.273 175.510 -0.128 0.000 1.126 181 N CA -0.073 52.928 53.050 -0.082 0.000 0.845 181 N CB 0.276 38.715 38.487 -0.081 0.000 0.976 181 N HN 0.279 nan 8.380 nan 0.000 0.475 182 L N -0.013 121.161 121.223 -0.082 0.000 2.362 182 L HA -0.065 4.275 4.340 -0.000 0.000 0.219 182 L C 1.137 177.922 176.870 -0.141 0.000 1.134 182 L CA 0.425 55.254 54.840 -0.018 0.000 0.807 182 L CB -0.112 41.952 42.059 0.008 0.000 0.927 182 L HN 0.083 nan 8.230 nan 0.000 0.447 183 L N -0.675 120.370 121.223 -0.296 0.000 2.549 183 L HA -0.172 4.168 4.340 -0.000 0.000 0.230 183 L C 2.024 178.771 176.870 -0.205 0.000 1.162 183 L CA 1.117 55.630 54.840 -0.546 0.000 0.834 183 L CB -0.595 41.220 42.059 -0.406 0.000 0.947 183 L HN 0.197 nan 8.230 nan 0.000 0.452 184 I N -1.744 118.691 120.570 -0.226 0.000 2.928 184 I HA -0.042 4.128 4.170 -0.000 0.000 0.266 184 I C 0.752 176.767 176.117 -0.170 0.000 1.234 184 I CA 0.514 61.678 61.300 -0.228 0.000 1.483 184 I CB -0.090 37.679 38.000 -0.385 0.000 1.097 184 I HN -0.137 nan 8.210 nan 0.000 0.455 185 F N 1.338 121.322 119.950 0.057 0.000 2.408 185 F HA 0.474 5.001 4.527 -0.000 0.000 0.325 185 F C -1.910 173.937 175.800 0.079 0.000 1.082 185 F CA -3.001 55.044 58.000 0.075 0.000 1.032 185 F CB -0.685 38.349 39.000 0.057 0.000 1.259 185 F HN -0.242 nan 8.300 nan 0.000 0.503 186 P HA 0.088 nan 4.420 nan 0.000 0.263 186 P C -0.920 176.422 177.300 0.070 0.000 1.195 186 P CA 0.739 63.823 63.100 -0.027 0.000 0.762 186 P CB 0.121 31.692 31.700 -0.216 0.000 0.799 187 H N 1.346 120.362 119.070 -0.090 0.000 2.948 187 H HA 0.554 5.110 4.556 -0.000 0.000 0.315 187 H C -1.524 173.723 175.328 -0.135 0.000 1.360 187 H CA -0.845 55.126 56.048 -0.130 0.000 1.125 187 H CB 1.225 30.890 29.762 -0.161 0.000 1.844 187 H HN 0.341 nan 8.280 nan 0.000 0.529 188 Q N 0.108 119.788 119.800 -0.200 0.000 2.534 188 Q HA 0.427 4.767 4.340 -0.000 0.000 0.290 188 Q C -1.732 174.196 176.000 -0.120 0.000 0.991 188 Q CA -0.768 54.943 55.803 -0.154 0.000 0.783 188 Q CB 3.271 31.950 28.738 -0.099 0.000 1.470 188 Q HN 0.392 nan 8.270 nan 0.000 0.406 189 F N 0.817 120.800 119.950 0.055 0.000 2.508 189 F HA 0.536 5.063 4.527 -0.000 0.000 0.325 189 F C -0.044 175.775 175.800 0.033 0.000 1.090 189 F CA -0.598 57.443 58.000 0.067 0.000 0.945 189 F CB 1.352 40.404 39.000 0.086 0.000 1.156 189 F HN 0.285 nan 8.300 nan 0.000 0.463 190 I N 3.205 123.920 120.570 0.242 0.000 2.412 190 I HA 0.192 4.362 4.170 -0.000 0.000 0.279 190 I C -0.562 175.679 176.117 0.205 0.000 1.063 190 I CA -0.480 60.910 61.300 0.151 0.000 1.193 190 I CB 0.526 38.565 38.000 0.065 0.000 1.370 190 I HN 0.428 nan 8.210 nan 0.000 0.479 191 N N 6.330 125.135 118.700 0.176 0.000 2.462 191 N HA 0.265 5.005 4.740 -0.000 0.000 0.242 191 N C 0.934 176.524 175.510 0.134 0.000 1.010 191 N CA -0.252 52.889 53.050 0.150 0.000 0.939 191 N CB 1.126 39.657 38.487 0.073 0.000 1.127 191 N HN 0.524 nan 8.380 nan 0.000 0.509 192 L N 2.764 124.094 121.223 0.177 0.000 2.270 192 L HA -0.250 4.090 4.340 -0.000 0.000 0.217 192 L C 1.997 178.914 176.870 0.079 0.000 1.107 192 L CA 1.309 56.232 54.840 0.140 0.000 0.772 192 L CB -0.266 41.889 42.059 0.160 0.000 0.902 192 L HN 0.596 nan 8.230 nan 0.000 0.439 193 R N -0.927 119.609 120.500 0.060 0.000 2.275 193 R HA 0.007 4.347 4.340 -0.000 0.000 0.199 193 R C 1.744 178.055 176.300 0.018 0.000 0.989 193 R CA 1.108 57.221 56.100 0.023 0.000 1.016 193 R CB -0.241 30.062 30.300 0.004 0.000 0.918 193 R HN 0.301 nan 8.270 nan 0.000 0.473 194 S N -0.484 115.236 115.700 0.033 0.000 2.830 194 S HA 0.136 4.606 4.470 -0.000 0.000 0.249 194 S C 0.113 174.733 174.600 0.034 0.000 1.084 194 S CA -0.437 57.780 58.200 0.027 0.000 0.852 194 S CB -0.169 63.046 63.200 0.024 0.000 0.802 194 S HN 0.440 nan 8.310 nan 0.000 0.481 195 N N 1.960 120.688 118.700 0.047 0.000 2.262 195 N HA 0.332 5.072 4.740 -0.000 0.000 0.295 195 N C -1.115 174.421 175.510 0.042 0.000 1.161 195 N CA -0.598 52.477 53.050 0.040 0.000 0.767 195 N CB 1.139 39.650 38.487 0.040 0.000 1.499 195 N HN 0.216 nan 8.380 nan 0.000 0.476 196 N N -1.501 117.212 118.700 0.022 0.000 2.187 196 N HA 0.121 4.861 4.740 -0.000 0.000 0.212 196 N C -0.907 174.584 175.510 -0.031 0.000 1.152 196 N CA -0.239 52.819 53.050 0.014 0.000 0.872 196 N CB 0.209 38.702 38.487 0.011 0.000 1.025 196 N HN 0.659 nan 8.380 nan 0.000 0.514 197 S N -1.798 113.867 115.700 -0.058 0.000 2.611 197 S HA 0.826 5.296 4.470 -0.000 0.000 0.268 197 S C -1.732 172.772 174.600 -0.159 0.000 1.156 197 S CA -0.663 57.426 58.200 -0.184 0.000 0.817 197 S CB 1.247 64.287 63.200 -0.267 0.000 1.122 197 S HN 0.449 nan 8.310 nan 0.000 0.466 198 A N 0.762 123.424 122.820 -0.264 0.000 2.422 198 A HA 0.839 5.159 4.320 -0.000 0.000 0.302 198 A C -0.626 176.858 177.584 -0.166 0.000 1.041 198 A CA -0.711 51.231 52.037 -0.157 0.000 0.708 198 A CB 1.736 20.660 19.000 -0.127 0.000 1.257 198 A HN 0.877 nan 8.150 nan 0.000 0.414 199 T N 2.485 117.014 114.554 -0.042 0.000 2.841 199 T HA 0.612 4.962 4.350 -0.000 0.000 0.285 199 T C -0.866 173.813 174.700 -0.035 0.000 0.991 199 T CA -0.096 62.028 62.100 0.039 0.000 0.966 199 T CB 0.560 69.521 68.868 0.155 0.000 0.962 199 T HN 0.457 nan 8.240 nan 0.000 0.438 200 L N 3.909 125.086 121.223 -0.078 0.000 2.376 200 L HA 0.604 4.944 4.340 -0.000 0.000 0.275 200 L C -1.014 175.728 176.870 -0.213 0.000 0.987 200 L CA -0.784 53.962 54.840 -0.158 0.000 0.828 200 L CB 1.684 43.620 42.059 -0.206 0.000 1.249 200 L HN 0.543 nan 8.230 nan 0.000 0.409 201 I N 4.487 124.900 120.570 -0.261 0.000 2.328 201 I HA 0.373 4.543 4.170 -0.000 0.000 0.287 201 I C -0.126 175.737 176.117 -0.424 0.000 1.012 201 I CA -0.475 60.582 61.300 -0.406 0.000 1.195 201 I CB 1.641 39.260 38.000 -0.635 0.000 1.350 201 I HN 0.258 nan 8.210 nan 0.000 0.464 202 V N 6.132 125.769 119.914 -0.462 0.000 2.581 202 V HA 0.788 4.908 4.120 -0.000 0.000 0.303 202 V C -2.594 173.342 176.094 -0.263 0.000 1.041 202 V CA -1.962 60.058 62.300 -0.467 0.000 0.907 202 V CB 1.555 32.734 31.823 -1.073 0.000 0.994 202 V HN 0.474 nan 8.190 nan 0.000 0.442 203 P HA 0.259 nan 4.420 nan 0.000 0.284 203 P C -1.372 176.103 177.300 0.292 0.000 1.292 203 P CA -0.552 62.597 63.100 0.083 0.000 0.800 203 P CB 0.922 32.730 31.700 0.180 0.000 1.188 204 Y N 0.446 120.774 120.300 0.046 0.000 2.436 204 Y HA 0.315 4.865 4.550 -0.000 0.000 0.336 204 Y C -0.699 175.256 175.900 0.092 0.000 1.049 204 Y CA 0.203 58.347 58.100 0.074 0.000 1.294 204 Y CB 0.172 38.565 38.460 -0.112 0.000 1.179 204 Y HN -0.027 nan 8.280 nan 0.000 0.520 205 V N 7.487 127.162 119.914 -0.398 0.000 2.444 205 V HA 0.469 4.589 4.120 -0.000 0.000 0.294 205 V C -0.634 175.049 176.094 -0.686 0.000 1.022 205 V CA -0.708 61.347 62.300 -0.409 0.000 0.850 205 V CB 1.360 32.972 31.823 -0.352 0.000 0.992 205 V HN 0.881 nan 8.190 nan 0.000 0.426 206 N N 2.592 121.021 118.700 -0.451 0.000 3.322 206 N HA 0.441 5.181 4.740 -0.000 0.000 0.233 206 N C 0.148 175.600 175.510 -0.097 0.000 1.399 206 N CA 0.102 52.967 53.050 -0.308 0.000 0.894 206 N CB 1.971 40.219 38.487 -0.397 0.000 1.440 206 N HN 0.518 nan 8.380 nan 0.000 0.503 207 A N -0.135 122.666 122.820 -0.032 0.000 2.218 207 A HA 0.319 4.639 4.320 -0.000 0.000 0.209 207 A C 0.362 177.969 177.584 0.038 0.000 1.168 207 A CA 1.013 53.049 52.037 -0.002 0.000 0.804 207 A CB -0.377 18.618 19.000 -0.007 0.000 0.834 207 A HN 0.623 nan 8.150 nan 0.000 0.482 208 V N -4.617 115.342 119.914 0.075 0.000 2.823 208 V HA 0.488 4.608 4.120 -0.000 0.000 0.312 208 V C -1.947 174.245 176.094 0.165 0.000 1.072 208 V CA -1.797 60.562 62.300 0.098 0.000 0.937 208 V CB 1.712 33.590 31.823 0.093 0.000 1.013 208 V HN 0.055 nan 8.190 nan 0.000 0.430 209 P HA -0.065 nan 4.420 nan 0.000 0.218 209 P C 0.306 177.581 177.300 -0.042 0.000 1.148 209 P CA 1.465 64.606 63.100 0.070 0.000 0.822 209 P CB 0.286 31.995 31.700 0.015 0.000 0.784 210 M N -2.145 117.438 119.600 -0.029 0.000 2.622 210 M HA 0.431 4.911 4.480 -0.000 0.000 0.276 210 M C -1.022 175.264 176.300 -0.023 0.000 1.265 210 M CA -0.678 54.539 55.300 -0.138 0.000 0.850 210 M CB 2.867 35.349 32.600 -0.197 0.000 1.720 210 M HN -0.280 nan 8.290 nan 0.000 0.465 211 D N -0.299 120.071 120.400 -0.050 0.000 2.643 211 D HA 0.294 4.934 4.640 -0.000 0.000 0.283 211 D C -1.512 174.696 176.300 -0.152 0.000 1.242 211 D CA -0.198 53.777 54.000 -0.041 0.000 0.863 211 D CB 2.448 43.336 40.800 0.147 0.000 1.382 211 D HN 0.493 nan 8.370 nan 0.000 0.444 212 S N 0.619 116.241 115.700 -0.130 0.000 2.481 212 S HA 0.179 4.649 4.470 -0.000 0.000 0.276 212 S C 1.498 176.126 174.600 0.047 0.000 1.247 212 S CA -0.221 57.921 58.200 -0.097 0.000 1.053 212 S CB 0.173 63.409 63.200 0.060 0.000 0.925 212 S HN 0.370 nan 8.310 nan 0.000 0.491 213 M N 4.472 124.084 119.600 0.020 0.000 2.562 213 M HA 0.004 4.484 4.480 -0.000 0.000 0.257 213 M C 1.525 177.868 176.300 0.072 0.000 1.099 213 M CA 0.537 55.868 55.300 0.052 0.000 1.099 213 M CB -0.103 32.509 32.600 0.020 0.000 1.427 213 M HN 0.563 nan 8.290 nan 0.000 0.489 214 V N 1.153 121.110 119.914 0.072 0.000 2.488 214 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 214 V C 2.308 178.592 176.094 0.316 0.000 1.046 214 V CA 1.547 63.938 62.300 0.153 0.000 1.053 214 V CB -0.542 31.371 31.823 0.150 0.000 0.679 214 V HN 0.533 nan 8.190 nan 0.000 0.458 215 R N -0.420 120.261 120.500 0.302 0.000 2.397 215 R HA 0.169 4.509 4.340 -0.000 0.000 0.241 215 R C 0.619 177.140 176.300 0.369 0.000 0.914 215 R CA -0.002 56.323 56.100 0.375 0.000 1.071 215 R CB -0.050 30.421 30.300 0.286 0.000 1.116 215 R HN 0.595 nan 8.270 nan 0.000 0.524 216 H N 0.977 120.154 119.070 0.179 0.000 2.727 216 H HA 0.341 4.897 4.556 -0.000 0.000 0.330 216 H C -1.112 174.263 175.328 0.079 0.000 0.986 216 H CA -0.843 55.267 56.048 0.103 0.000 1.251 216 H CB 1.223 31.023 29.762 0.063 0.000 1.493 216 H HN -0.056 nan 8.280 nan 0.000 0.515 217 N N 4.201 123.012 118.700 0.185 0.000 2.426 217 N HA 0.028 4.768 4.740 -0.000 0.000 0.257 217 N C 0.355 175.793 175.510 -0.120 0.000 1.002 217 N CA -0.302 52.746 53.050 -0.003 0.000 0.942 217 N CB 1.207 39.653 38.487 -0.068 0.000 1.112 217 N HN 0.724 nan 8.380 nan 0.000 0.499 218 N N 1.185 119.745 118.700 -0.232 0.000 2.148 218 N HA -0.050 4.690 4.740 -0.000 0.000 0.186 218 N C 0.045 175.349 175.510 -0.344 0.000 1.031 218 N CA 1.052 53.863 53.050 -0.398 0.000 0.848 218 N CB 0.124 38.386 38.487 -0.375 0.000 1.005 218 N HN 0.490 nan 8.380 nan 0.000 0.427 219 W N 0.607 121.847 121.300 -0.101 0.000 2.647 219 W HA 0.485 5.145 4.660 -0.000 0.000 0.353 219 W C -0.369 176.085 176.519 -0.109 0.000 1.080 219 W CA -0.491 56.790 57.345 -0.107 0.000 1.208 219 W CB 1.440 30.841 29.460 -0.098 0.000 1.396 219 W HN -0.330 nan 8.180 nan 0.000 0.573 220 S N 2.017 117.840 115.700 0.205 0.000 2.614 220 S HA 0.401 4.871 4.470 -0.000 0.000 0.288 220 S C -1.558 173.120 174.600 0.131 0.000 1.137 220 S CA -0.668 57.605 58.200 0.122 0.000 0.992 220 S CB 1.065 64.305 63.200 0.066 0.000 1.026 220 S HN 0.360 nan 8.310 nan 0.000 0.486 221 L N 5.328 126.667 121.223 0.194 0.000 2.261 221 L HA 0.633 4.973 4.340 -0.000 0.000 0.289 221 L C -1.097 175.982 176.870 0.349 0.000 1.059 221 L CA -0.080 54.878 54.840 0.195 0.000 0.816 221 L CB 0.540 42.690 42.059 0.153 0.000 1.191 221 L HN 0.429 nan 8.230 nan 0.000 0.431 222 V N 6.944 127.006 119.914 0.246 0.000 2.459 222 V HA 0.499 4.619 4.120 -0.000 0.000 0.295 222 V C 0.017 176.279 176.094 0.280 0.000 1.029 222 V CA -0.451 62.042 62.300 0.323 0.000 0.874 222 V CB 1.700 33.668 31.823 0.242 0.000 0.985 222 V HN 0.590 nan 8.190 nan 0.000 0.438 223 I N 5.933 126.728 120.570 0.376 0.000 2.439 223 I HA 0.472 4.642 4.170 -0.000 0.000 0.283 223 I C -1.108 175.210 176.117 0.335 0.000 1.023 223 I CA -0.382 61.111 61.300 0.320 0.000 1.100 223 I CB 1.678 39.907 38.000 0.382 0.000 1.238 223 I HN 0.323 nan 8.210 nan 0.000 0.445 224 I N 8.337 129.022 120.570 0.192 0.000 2.418 224 I HA 0.346 4.516 4.170 -0.000 0.000 0.287 224 I C -2.363 173.814 176.117 0.100 0.000 1.008 224 I CA -2.610 58.772 61.300 0.137 0.000 1.104 224 I CB 1.988 40.057 38.000 0.115 0.000 1.264 224 I HN 0.255 nan 8.210 nan 0.000 0.438 225 P HA 0.085 nan 4.420 nan 0.000 0.277 225 P C 0.952 178.358 177.300 0.176 0.000 1.354 225 P CA -0.086 63.077 63.100 0.106 0.000 0.891 225 P CB 0.903 32.691 31.700 0.148 0.000 1.058 226 V N 1.089 121.124 119.914 0.201 0.000 2.871 226 V HA 0.050 4.170 4.120 -0.000 0.000 0.256 226 V C 0.629 176.832 176.094 0.181 0.000 1.082 226 V CA 0.755 63.170 62.300 0.191 0.000 1.105 226 V CB -0.795 31.169 31.823 0.235 0.000 0.713 226 V HN 0.367 nan 8.190 nan 0.000 0.473 227 C N 1.623 121.062 119.300 0.232 0.000 2.383 227 C HA 0.445 4.905 4.460 -0.000 0.000 0.330 227 C C 0.144 175.312 174.990 0.296 0.000 1.168 227 C CA -0.948 58.196 59.018 0.210 0.000 1.374 227 C CB 0.500 28.342 27.740 0.171 0.000 2.014 227 C HN 0.673 nan 8.230 nan 0.000 0.439 228 Q N 1.839 121.772 119.800 0.222 0.000 2.310 228 Q HA 0.042 4.382 4.340 -0.000 0.000 0.315 228 Q C -0.272 175.810 176.000 0.136 0.000 1.081 228 Q CA 0.086 56.018 55.803 0.216 0.000 0.981 228 Q CB 0.488 29.296 28.738 0.116 0.000 1.184 228 Q HN 0.736 nan 8.270 nan 0.000 0.389 229 L N 4.653 125.885 121.223 0.015 0.000 2.418 229 L HA 0.112 4.452 4.340 -0.000 0.000 0.274 229 L C -0.946 175.802 176.870 -0.204 0.000 1.135 229 L CA 0.977 55.604 54.840 -0.356 0.000 0.870 229 L CB 0.650 42.115 42.059 -0.991 0.000 1.154 229 L HN 0.646 nan 8.230 nan 0.000 0.462 230 Q N 3.917 123.619 119.800 -0.164 0.000 2.359 230 Q HA 0.785 5.125 4.340 -0.000 0.000 0.274 230 Q C -1.127 174.748 176.000 -0.209 0.000 1.074 230 Q CA -0.749 54.970 55.803 -0.140 0.000 0.810 230 Q CB 2.346 31.040 28.738 -0.072 0.000 1.342 230 Q HN 0.832 nan 8.270 nan 0.000 0.427 231 S N 0.155 115.705 115.700 -0.251 0.000 2.643 231 S HA 0.299 4.769 4.470 -0.000 0.000 0.266 231 S C -0.966 173.502 174.600 -0.219 0.000 1.130 231 S CA -0.922 57.064 58.200 -0.358 0.000 0.817 231 S CB 0.755 63.373 63.200 -0.970 0.000 1.107 231 S HN 0.717 nan 8.310 nan 0.000 0.471 232 N N 0.469 119.067 118.700 -0.171 0.000 2.251 232 N HA 0.191 4.931 4.740 -0.000 0.000 0.217 232 N C -0.502 174.950 175.510 -0.098 0.000 1.124 232 N CA 0.022 53.013 53.050 -0.099 0.000 0.843 232 N CB 0.020 38.476 38.487 -0.052 0.000 1.024 232 N HN 0.514 nan 8.380 nan 0.000 0.501 233 N N 1.457 120.075 118.700 -0.136 0.000 2.703 233 N HA 0.107 4.847 4.740 -0.000 0.000 0.283 233 N C 0.786 176.263 175.510 -0.055 0.000 1.851 233 N CA -0.302 52.706 53.050 -0.070 0.000 0.826 233 N CB 0.082 38.558 38.487 -0.018 0.000 1.239 233 N HN 0.155 nan 8.380 nan 0.000 0.495 234 I N -1.671 118.862 120.570 -0.062 0.000 2.614 234 I HA -0.081 4.089 4.170 -0.000 0.000 0.258 234 I C 1.635 177.750 176.117 -0.004 0.000 1.189 234 I CA 1.025 62.300 61.300 -0.042 0.000 1.462 234 I CB -0.339 37.634 38.000 -0.045 0.000 1.092 234 I HN 0.214 nan 8.210 nan 0.000 0.442 235 S N 0.819 116.520 115.700 0.001 0.000 2.419 235 S HA -0.190 4.280 4.470 -0.000 0.000 0.233 235 S C 0.981 175.596 174.600 0.025 0.000 1.016 235 S CA 0.649 58.856 58.200 0.011 0.000 0.974 235 S CB -1.173 62.031 63.200 0.006 0.000 0.786 235 S HN 0.671 nan 8.310 nan 0.000 0.492 236 N N 1.083 119.807 118.700 0.039 0.000 2.431 236 N HA 0.266 5.006 4.740 -0.000 0.000 0.265 236 N C -0.714 174.832 175.510 0.059 0.000 1.184 236 N CA -0.313 52.768 53.050 0.052 0.000 0.943 236 N CB 0.165 38.699 38.487 0.078 0.000 1.080 236 N HN 0.319 nan 8.380 nan 0.000 0.477 237 I N 3.159 123.756 120.570 0.046 0.000 2.588 237 I HA -0.001 4.169 4.170 -0.000 0.000 0.283 237 I C -0.117 176.032 176.117 0.052 0.000 1.119 237 I CA -0.332 61.000 61.300 0.053 0.000 1.419 237 I CB 0.874 38.907 38.000 0.054 0.000 1.394 237 I HN 0.222 nan 8.210 nan 0.000 0.562 238 V N 8.469 128.424 119.914 0.068 0.000 2.293 238 V HA 0.290 4.410 4.120 -0.000 0.000 0.275 238 V C -2.194 173.992 176.094 0.154 0.000 1.021 238 V CA -1.496 60.850 62.300 0.077 0.000 0.815 238 V CB 0.855 32.695 31.823 0.029 0.000 1.025 238 V HN 0.590 nan 8.190 nan 0.000 0.448 239 P HA 0.543 nan 4.420 nan 0.000 0.280 239 P C -0.683 176.645 177.300 0.047 0.000 1.272 239 P CA -0.546 62.600 63.100 0.076 0.000 0.819 239 P CB 1.241 32.960 31.700 0.031 0.000 1.122 240 I N 0.276 120.807 120.570 -0.064 0.000 2.447 240 I HA 0.310 4.480 4.170 -0.000 0.000 0.287 240 I C -0.471 175.540 176.117 -0.177 0.000 1.023 240 I CA -0.243 60.958 61.300 -0.165 0.000 1.083 240 I CB 1.982 39.744 38.000 -0.397 0.000 1.245 240 I HN 0.125 nan 8.210 nan 0.000 0.434 241 T N 5.423 119.881 114.554 -0.160 0.000 2.829 241 T HA 0.563 4.913 4.350 -0.000 0.000 0.280 241 T C -0.416 174.146 174.700 -0.229 0.000 0.999 241 T CA -0.515 61.488 62.100 -0.162 0.000 0.983 241 T CB 2.277 71.083 68.868 -0.103 0.000 0.968 241 T HN 0.147 nan 8.240 nan 0.000 0.446 242 V N 2.765 122.503 119.914 -0.292 0.000 2.448 242 V HA 0.569 4.689 4.120 -0.000 0.000 0.295 242 V C -0.260 175.695 176.094 -0.230 0.000 1.025 242 V CA -0.720 61.365 62.300 -0.358 0.000 0.859 242 V CB 1.912 33.316 31.823 -0.698 0.000 0.988 242 V HN 0.969 nan 8.190 nan 0.000 0.431 243 S N 5.872 121.498 115.700 -0.124 0.000 2.552 243 S HA 0.708 5.178 4.470 -0.000 0.000 0.314 243 S C -0.525 174.175 174.600 0.167 0.000 1.099 243 S CA -0.388 57.820 58.200 0.012 0.000 1.070 243 S CB 1.067 64.223 63.200 -0.074 0.000 0.998 243 S HN 0.537 nan 8.310 nan 0.000 0.474 244 I N 2.134 122.798 120.570 0.157 0.000 2.474 244 I HA 0.492 4.662 4.170 -0.000 0.000 0.294 244 I C -0.056 176.084 176.117 0.038 0.000 1.005 244 I CA -0.482 60.869 61.300 0.085 0.000 1.113 244 I CB 2.045 39.992 38.000 -0.089 0.000 1.289 244 I HN 0.495 nan 8.210 nan 0.000 0.436 245 S N 7.091 122.663 115.700 -0.213 0.000 2.596 245 S HA 0.556 5.026 4.470 -0.000 0.000 0.318 245 S C -2.600 171.808 174.600 -0.320 0.000 1.097 245 S CA -1.551 56.342 58.200 -0.513 0.000 1.080 245 S CB 1.339 63.732 63.200 -1.346 0.000 0.991 245 S HN 0.199 nan 8.310 nan 0.000 0.471 246 P HA 0.306 nan 4.420 nan 0.000 0.270 246 P C -0.885 176.213 177.300 -0.337 0.000 1.223 246 P CA -0.034 62.857 63.100 -0.348 0.000 0.785 246 P CB 0.431 31.895 31.700 -0.393 0.000 0.923 247 M N 1.018 120.379 119.600 -0.398 0.000 2.271 247 M HA 0.236 4.716 4.480 -0.000 0.000 0.285 247 M C -0.514 175.550 176.300 -0.394 0.000 1.059 247 M CA -0.455 54.636 55.300 -0.348 0.000 0.940 247 M CB 1.671 34.041 32.600 -0.382 0.000 1.636 247 M HN 0.385 nan 8.290 nan 0.000 0.460 248 C N 1.856 120.912 119.300 -0.407 0.000 4.365 248 C HA -0.136 4.324 4.460 -0.000 0.000 0.299 248 C C 1.003 175.721 174.990 -0.453 0.000 1.409 248 C CA 0.347 58.896 59.018 -0.782 0.000 2.007 248 C CB -3.115 23.980 27.740 -1.075 0.000 1.264 248 C HN 0.958 nan 8.230 nan 0.000 0.777 249 A N 1.127 123.837 122.820 -0.183 0.000 2.492 249 A HA 0.477 4.797 4.320 -0.000 0.000 0.254 249 A C 0.442 177.894 177.584 -0.221 0.000 1.091 249 A CA 0.702 52.630 52.037 -0.182 0.000 0.768 249 A CB 0.285 19.399 19.000 0.190 0.000 1.028 249 A HN 0.851 nan 8.150 nan 0.000 0.498 250 E N 1.880 121.723 120.200 -0.595 0.000 2.314 250 E HA 0.732 5.082 4.350 -0.000 0.000 0.272 250 E C -1.687 174.356 176.600 -0.929 0.000 0.884 250 E CA -0.643 55.480 56.400 -0.461 0.000 0.753 250 E CB 1.461 31.086 29.700 -0.124 0.000 1.213 250 E HN 0.370 nan 8.360 nan 0.000 0.432 251 F N 0.559 120.352 119.950 -0.262 0.000 2.593 251 F HA 0.707 5.234 4.527 -0.000 0.000 0.320 251 F C 0.172 175.775 175.800 -0.329 0.000 1.060 251 F CA -0.905 56.865 58.000 -0.384 0.000 0.940 251 F CB 2.492 41.065 39.000 -0.711 0.000 1.268 251 F HN 0.520 nan 8.300 nan 0.000 0.475 252 S N -0.417 115.290 115.700 0.012 0.000 2.579 252 S HA 0.618 5.088 4.470 -0.000 0.000 0.272 252 S C -0.348 174.420 174.600 0.280 0.000 1.141 252 S CA -0.078 58.190 58.200 0.113 0.000 0.843 252 S CB 1.560 64.780 63.200 0.033 0.000 1.122 252 S HN 1.728 nan 8.310 nan 0.000 0.468 253 G N 1.278 110.247 108.800 0.282 0.000 2.368 253 G HA2 0.134 4.094 3.960 -0.000 0.000 0.290 253 G HA3 0.134 4.094 3.960 -0.000 0.000 0.290 253 G C 0.224 175.292 174.900 0.281 0.000 1.098 253 G CA 0.053 45.328 45.100 0.291 0.000 1.073 253 G HN 1.355 nan 8.290 nan 0.000 0.511 254 A N 0.460 123.423 122.820 0.239 0.000 2.425 254 A HA 0.894 5.214 4.320 -0.000 0.000 0.249 254 A C 0.928 178.521 177.584 0.014 0.000 1.084 254 A CA 1.129 53.167 52.037 0.002 0.000 0.781 254 A CB 0.430 19.435 19.000 0.008 0.000 1.019 254 A HN 1.781 nan 8.150 nan 0.000 0.490 255 R N 0.452 120.944 120.500 -0.012 0.000 3.808 255 R HA 0.705 5.045 4.340 -0.000 0.000 0.256 255 R C -0.087 176.257 176.300 0.072 0.000 0.977 255 R CA -0.344 55.774 56.100 0.030 0.000 0.804 255 R CB 0.191 30.508 30.300 0.028 0.000 1.731 255 R HN 1.034 nan 8.270 nan 0.000 0.393 256 A N 1.052 123.893 122.820 0.035 0.000 2.296 256 A HA 0.368 4.688 4.320 -0.000 0.000 0.264 256 A C -0.470 177.021 177.584 -0.154 0.000 1.097 256 A CA -0.326 51.715 52.037 0.006 0.000 0.811 256 A CB 0.305 19.291 19.000 -0.024 0.000 1.072 256 A HN 0.533 nan 8.150 nan 0.000 0.495 257 K N 0.567 120.706 120.400 -0.435 0.000 2.339 257 K HA 0.224 4.544 4.320 -0.000 0.000 0.286 257 K C -0.523 175.906 176.600 -0.284 0.000 1.050 257 K CA 0.042 55.920 56.287 -0.683 0.000 0.956 257 K CB 0.230 32.083 32.500 -1.078 0.000 0.990 257 K HN 0.644 nan 8.250 nan 0.000 0.475 258 T N 3.305 117.792 114.554 -0.113 0.000 2.834 258 T HA 0.127 4.477 4.350 -0.000 0.000 0.298 258 T C -0.515 174.122 174.700 -0.104 0.000 0.966 258 T CA -0.397 61.703 62.100 -0.001 0.000 1.141 258 T CB 0.640 69.624 68.868 0.192 0.000 0.905 258 T HN 0.260 nan 8.240 nan 0.000 0.535 259 V N 5.502 125.337 119.914 -0.133 0.000 2.357 259 V HA 0.308 4.428 4.120 -0.000 0.000 0.284 259 V C 0.195 176.211 176.094 -0.130 0.000 1.018 259 V CA -0.763 61.419 62.300 -0.198 0.000 0.841 259 V CB 1.523 33.247 31.823 -0.165 0.000 0.991 259 V HN 0.662 nan 8.190 nan 0.000 0.437 260 V N 5.353 125.186 119.914 -0.134 0.000 2.509 260 V HA 0.395 4.514 4.120 -0.000 0.000 0.284 260 V C 0.113 176.154 176.094 -0.087 0.000 1.047 260 V CA -0.349 61.905 62.300 -0.076 0.000 0.952 260 V CB 1.536 33.375 31.823 0.026 0.000 0.988 260 V HN 0.920 nan 8.190 nan 0.000 0.469 261 Q N 0.000 119.741 119.800 -0.098 0.000 2.315 261 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 261 Q CA 0.000 55.756 55.803 -0.079 0.000 1.022 261 Q CB 0.000 28.690 28.738 -0.079 0.000 1.108 261 Q HN 0.000 nan 8.270 nan 0.000 0.481