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 1nd2_1_B DATA FIRST_RESID 10 DATA SEQUENCE SDRIIQITRG DSTITSQDVA NAVVGYGVWP HYLTPQDATA IDKPTQPDTS DATA SEQUENCE SNRFYTLDSK MWNSTSKGWW WKLPDALKDM GIFGENMFYH FLGRSGYTVH DATA SEQUENCE VQCNASKFHQ GTLLVVMIPE HQLATVNKGN VNAGYKYTHP GEAGREVGTQ DATA SEQUENCE VENEKQPSDD NWLNFDGTLL GNLLIFPHQF INLRSNNSAT LIVPYVNAVP DATA SEQUENCE MDSMVRHNNW SLVIIPVCQL QSNNISNIVP ITVSISPMCA EFSGARAKTV DATA SEQUENCE VQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.603 174.600 0.006 0.000 1.055 10 S CA 0.000 58.202 58.200 0.004 0.000 1.107 10 S CB 0.000 63.202 63.200 0.004 0.000 0.593 11 D N 2.792 123.196 120.400 0.007 0.000 2.340 11 D HA 0.052 4.692 4.640 -0.000 0.000 0.220 11 D C 1.102 177.411 176.300 0.014 0.000 1.039 11 D CA -0.175 53.831 54.000 0.010 0.000 0.866 11 D CB 0.137 40.943 40.800 0.010 0.000 0.913 11 D HN 0.293 nan 8.370 nan 0.000 0.523 12 R N 0.331 120.839 120.500 0.013 0.000 2.254 12 R HA 0.317 4.657 4.340 -0.000 0.000 0.195 12 R C 0.962 177.272 176.300 0.017 0.000 0.957 12 R CA -0.072 56.037 56.100 0.015 0.000 1.024 12 R CB 0.508 30.816 30.300 0.012 0.000 0.952 12 R HN 0.305 nan 8.270 nan 0.000 0.484 13 I N 0.804 121.382 120.570 0.013 0.000 2.566 13 I HA 0.388 4.558 4.170 -0.000 0.000 0.303 13 I C -0.047 176.077 176.117 0.012 0.000 0.983 13 I CA -0.754 60.552 61.300 0.011 0.000 1.235 13 I CB 1.692 39.694 38.000 0.004 0.000 1.386 13 I HN -0.151 nan 8.210 nan 0.000 0.494 14 I N 3.583 124.157 120.570 0.006 0.000 2.775 14 I HA 0.276 4.446 4.170 -0.000 0.000 0.295 14 I C -1.580 174.521 176.117 -0.028 0.000 1.287 14 I CA -0.313 60.987 61.300 0.001 0.000 1.029 14 I CB 2.307 40.317 38.000 0.017 0.000 1.282 14 I HN 0.629 nan 8.210 nan 0.000 0.426 15 Q N 7.381 127.167 119.800 -0.024 0.000 2.304 15 Q HA 0.604 4.944 4.340 -0.000 0.000 0.270 15 Q C -2.049 173.944 176.000 -0.012 0.000 1.035 15 Q CA -0.659 55.122 55.803 -0.037 0.000 0.781 15 Q CB 2.086 30.812 28.738 -0.021 0.000 1.261 15 Q HN 0.629 nan 8.270 nan 0.000 0.444 16 I N 3.008 123.568 120.570 -0.018 0.000 2.410 16 I HA 0.357 4.527 4.170 -0.000 0.000 0.286 16 I C -0.595 175.606 176.117 0.140 0.000 1.009 16 I CA -0.616 60.733 61.300 0.082 0.000 1.111 16 I CB 2.188 40.278 38.000 0.151 0.000 1.262 16 I HN 0.481 nan 8.210 nan 0.000 0.443 17 T N 6.285 120.897 114.554 0.098 0.000 2.779 17 T HA 0.529 4.879 4.350 -0.000 0.000 0.280 17 T C -0.269 174.449 174.700 0.029 0.000 0.987 17 T CA -0.757 61.388 62.100 0.074 0.000 0.966 17 T CB 0.876 69.764 68.868 0.034 0.000 0.933 17 T HN 0.355 nan 8.240 nan 0.000 0.442 18 R N 2.453 122.950 120.500 -0.004 0.000 2.502 18 R HA 0.566 4.906 4.340 -0.000 0.000 0.298 18 R C 0.841 177.082 176.300 -0.098 0.000 1.018 18 R CA -0.290 55.730 56.100 -0.134 0.000 0.899 18 R CB 1.354 31.400 30.300 -0.424 0.000 1.181 18 R HN 0.958 nan 8.270 nan 0.000 0.444 19 G N 3.402 112.161 108.800 -0.069 0.000 2.629 19 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.313 19 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.313 19 G C 0.094 174.981 174.900 -0.023 0.000 1.217 19 G CA 0.629 45.701 45.100 -0.046 0.000 0.994 19 G HN 0.602 nan 8.290 nan 0.000 0.549 20 D N 1.594 121.981 120.400 -0.023 0.000 2.358 20 D HA 0.343 4.983 4.640 -0.000 0.000 0.224 20 D C 0.980 177.282 176.300 0.004 0.000 1.123 20 D CA 0.990 54.987 54.000 -0.005 0.000 0.833 20 D CB 0.259 41.059 40.800 0.000 0.000 0.946 20 D HN 0.684 nan 8.370 nan 0.000 0.505 21 S N -0.678 115.032 115.700 0.017 0.000 2.513 21 S HA 0.674 5.144 4.470 -0.000 0.000 0.299 21 S C -0.216 174.446 174.600 0.103 0.000 1.087 21 S CA -0.524 57.716 58.200 0.065 0.000 1.012 21 S CB 2.730 66.008 63.200 0.131 0.000 1.044 21 S HN -0.166 nan 8.310 nan 0.000 0.485 22 T N 2.922 117.506 114.554 0.051 0.000 2.928 22 T HA 0.532 4.882 4.350 -0.000 0.000 0.296 22 T C -0.780 173.871 174.700 -0.081 0.000 1.000 22 T CA -0.416 61.696 62.100 0.020 0.000 0.989 22 T CB 0.592 69.458 68.868 -0.002 0.000 1.005 22 T HN 0.671 nan 8.240 nan 0.000 0.442 23 I N 3.288 123.755 120.570 -0.171 0.000 2.530 23 I HA 0.578 4.748 4.170 -0.000 0.000 0.297 23 I C 0.465 176.415 176.117 -0.278 0.000 1.011 23 I CA -0.732 60.357 61.300 -0.353 0.000 1.107 23 I CB 2.266 39.782 38.000 -0.806 0.000 1.285 23 I HN 0.672 nan 8.210 nan 0.000 0.436 24 T N 1.190 115.618 114.554 -0.211 0.000 2.916 24 T HA 0.704 5.054 4.350 -0.000 0.000 0.292 24 T C -0.666 173.993 174.700 -0.069 0.000 1.064 24 T CA -0.859 61.165 62.100 -0.127 0.000 1.011 24 T CB 2.032 70.859 68.868 -0.069 0.000 1.152 24 T HN 0.518 nan 8.240 nan 0.000 0.510 25 S N -0.061 115.627 115.700 -0.020 0.000 2.562 25 S HA 0.312 4.782 4.470 -0.000 0.000 0.274 25 S C -0.411 174.201 174.600 0.020 0.000 1.160 25 S CA -0.626 57.595 58.200 0.034 0.000 0.933 25 S CB 1.770 65.040 63.200 0.116 0.000 1.100 25 S HN 0.784 nan 8.310 nan 0.000 0.468 26 Q N 1.810 121.619 119.800 0.016 0.000 2.247 26 Q HA 0.273 4.613 4.340 -0.000 0.000 0.204 26 Q C -0.830 175.180 176.000 0.016 0.000 0.872 26 Q CA 0.134 55.944 55.803 0.012 0.000 0.951 26 Q CB 0.423 29.165 28.738 0.006 0.000 1.099 26 Q HN 0.553 nan 8.270 nan 0.000 0.501 27 D N 1.233 121.646 120.400 0.022 0.000 2.668 27 D HA 0.128 4.768 4.640 -0.000 0.000 0.247 27 D C -0.690 175.627 176.300 0.029 0.000 1.268 27 D CA 0.056 54.069 54.000 0.022 0.000 0.842 27 D CB 1.520 42.331 40.800 0.019 0.000 1.399 27 D HN -0.005 nan 8.370 nan 0.000 0.530 28 V N -1.772 118.162 119.914 0.033 0.000 3.193 28 V HA 0.940 5.060 4.120 -0.000 0.000 0.320 28 V C 0.204 176.318 176.094 0.033 0.000 1.112 28 V CA -0.749 61.574 62.300 0.039 0.000 1.026 28 V CB 1.964 33.819 31.823 0.053 0.000 1.128 28 V HN 0.264 nan 8.190 nan 0.000 0.452 29 A N 1.775 124.615 122.820 0.033 0.000 3.201 29 A HA 0.511 4.831 4.320 -0.000 0.000 0.312 29 A C 0.340 177.939 177.584 0.026 0.000 1.011 29 A CA 0.186 52.242 52.037 0.033 0.000 0.987 29 A CB -1.392 17.636 19.000 0.046 0.000 1.060 29 A HN 1.386 nan 8.150 nan 0.000 0.505 30 N N -0.703 118.013 118.700 0.027 0.000 3.057 30 N HA -0.110 4.630 4.740 -0.000 0.000 0.194 30 N C -0.125 175.401 175.510 0.027 0.000 0.872 30 N CA 0.628 53.693 53.050 0.025 0.000 0.916 30 N CB -0.726 37.772 38.487 0.018 0.000 0.864 30 N HN 1.418 nan 8.380 nan 0.000 0.641 31 A N -0.623 122.211 122.820 0.023 0.000 2.587 31 A HA 0.672 4.992 4.320 -0.000 0.000 0.293 31 A C -1.207 176.374 177.584 -0.005 0.000 1.087 31 A CA -0.383 51.664 52.037 0.018 0.000 0.692 31 A CB 1.914 20.946 19.000 0.054 0.000 1.291 31 A HN 0.448 nan 8.150 nan 0.000 0.407 32 V N 0.879 120.767 119.914 -0.043 0.000 2.555 32 V HA 0.519 4.639 4.120 -0.000 0.000 0.302 32 V C -0.592 175.454 176.094 -0.079 0.000 1.038 32 V CA -0.501 61.755 62.300 -0.074 0.000 0.887 32 V CB 1.749 33.486 31.823 -0.143 0.000 0.991 32 V HN 0.672 nan 8.190 nan 0.000 0.434 33 V N 3.883 123.773 119.914 -0.041 0.000 2.293 33 V HA 0.447 4.567 4.120 -0.000 0.000 0.275 33 V C 0.957 177.012 176.094 -0.067 0.000 1.021 33 V CA -0.585 61.691 62.300 -0.039 0.000 0.815 33 V CB 1.249 33.141 31.823 0.114 0.000 1.025 33 V HN 1.025 nan 8.190 nan 0.000 0.448 34 G N 3.986 112.690 108.800 -0.161 0.000 2.097 34 G HA2 0.041 4.001 3.960 -0.000 0.000 0.256 34 G HA3 0.041 4.001 3.960 -0.000 0.000 0.256 34 G C 0.148 175.032 174.900 -0.027 0.000 1.082 34 G CA 0.433 45.400 45.100 -0.222 0.000 0.956 34 G HN 0.890 nan 8.290 nan 0.000 0.420 35 Y N -0.229 120.142 120.300 0.118 0.000 4.236 35 Y HA -0.289 4.261 4.550 -0.000 0.000 0.220 35 Y C 2.101 178.061 175.900 0.099 0.000 1.115 35 Y CA 1.454 59.624 58.100 0.117 0.000 1.811 35 Y CB -1.598 36.950 38.460 0.145 0.000 1.581 35 Y HN 1.832 nan 8.280 nan 0.000 0.643 36 G N -1.294 107.611 108.800 0.175 0.000 2.187 36 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.261 36 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.261 36 G C -0.151 174.859 174.900 0.183 0.000 1.000 36 G CA 0.248 45.441 45.100 0.156 0.000 0.718 36 G HN 0.703 nan 8.290 nan 0.000 0.519 37 V N 1.088 121.128 119.914 0.210 0.000 2.409 37 V HA 0.487 4.607 4.120 -0.000 0.000 0.291 37 V C 0.392 176.630 176.094 0.240 0.000 1.020 37 V CA -1.225 61.212 62.300 0.229 0.000 0.848 37 V CB 1.583 33.554 31.823 0.247 0.000 0.990 37 V HN 0.331 nan 8.190 nan 0.000 0.430 38 W N 7.791 129.142 121.300 0.085 0.000 2.218 38 W HA 0.319 4.979 4.660 0.000 0.000 0.326 38 W C -2.216 174.390 176.519 0.145 0.000 1.276 38 W CA -1.970 55.414 57.345 0.065 0.000 1.210 38 W CB 1.659 31.132 29.460 0.022 0.000 1.143 38 W HN 0.370 nan 8.180 nan 0.000 0.563 39 P HA -0.032 nan 4.420 nan 0.000 0.266 39 P C -0.773 176.595 177.300 0.112 0.000 1.195 39 P CA 1.013 64.056 63.100 -0.095 0.000 0.768 39 P CB 0.762 32.249 31.700 -0.354 0.000 0.838 40 H N -0.273 118.748 119.070 -0.081 0.000 3.037 40 H HA 0.319 4.875 4.556 -0.000 0.000 0.355 40 H C -0.848 174.396 175.328 -0.139 0.000 1.263 40 H CA -0.845 55.151 56.048 -0.087 0.000 1.129 40 H CB -0.174 29.613 29.762 0.042 0.000 1.861 40 H HN 0.191 nan 8.280 nan 0.000 0.546 41 Y N 0.604 120.914 120.300 0.015 0.000 2.426 41 Y HA 0.103 4.653 4.550 -0.000 0.000 0.344 41 Y C 1.014 176.876 175.900 -0.064 0.000 1.256 41 Y CA -0.285 57.770 58.100 -0.075 0.000 1.451 41 Y CB 0.350 38.791 38.460 -0.030 0.000 1.342 41 Y HN 0.479 nan 8.280 nan 0.000 0.600 42 L N 2.979 124.248 121.223 0.076 0.000 2.455 42 L HA 0.191 4.531 4.340 -0.000 0.000 0.272 42 L C 0.457 177.365 176.870 0.064 0.000 1.174 42 L CA -0.061 54.786 54.840 0.012 0.000 0.869 42 L CB -0.082 41.935 42.059 -0.069 0.000 1.130 42 L HN 0.775 nan 8.230 nan 0.000 0.474 43 T N 3.115 117.719 114.554 0.083 0.000 2.899 43 T HA 0.461 4.811 4.350 -0.000 0.000 0.284 43 T C -1.742 172.981 174.700 0.038 0.000 1.004 43 T CA -1.388 60.755 62.100 0.072 0.000 1.043 43 T CB 1.058 69.978 68.868 0.087 0.000 1.013 43 T HN 0.628 nan 8.240 nan 0.000 0.518 44 P HA -0.088 nan 4.420 nan 0.000 0.226 44 P C 1.228 178.541 177.300 0.021 0.000 1.153 44 P CA 0.777 63.888 63.100 0.017 0.000 0.777 44 P CB 0.163 31.870 31.700 0.012 0.000 0.794 45 Q N -0.246 119.571 119.800 0.028 0.000 2.187 45 Q HA -0.060 4.280 4.340 -0.000 0.000 0.199 45 Q C 0.876 176.894 176.000 0.030 0.000 0.957 45 Q CA 1.178 56.997 55.803 0.028 0.000 0.857 45 Q CB -0.789 27.967 28.738 0.030 0.000 0.929 45 Q HN 0.258 nan 8.270 nan 0.000 0.453 46 D N 0.916 121.338 120.400 0.037 0.000 2.389 46 D HA 0.246 4.886 4.640 -0.000 0.000 0.206 46 D C 0.233 176.549 176.300 0.026 0.000 1.055 46 D CA 0.265 54.288 54.000 0.038 0.000 0.856 46 D CB 0.319 41.153 40.800 0.057 0.000 0.957 46 D HN 0.259 nan 8.370 nan 0.000 0.509 47 A N -0.142 122.688 122.820 0.017 0.000 2.406 47 A HA 0.384 4.704 4.320 -0.000 0.000 0.243 47 A C 1.305 178.895 177.584 0.011 0.000 1.082 47 A CA 0.329 52.368 52.037 0.004 0.000 0.786 47 A CB 0.848 19.846 19.000 -0.003 0.000 1.029 47 A HN 0.089 nan 8.150 nan 0.000 0.495 48 T N -0.471 114.089 114.554 0.009 0.000 3.250 48 T HA 0.398 4.748 4.350 -0.000 0.000 0.265 48 T C 0.850 175.565 174.700 0.025 0.000 0.973 48 T CA 0.861 62.973 62.100 0.020 0.000 1.040 48 T CB -0.551 68.333 68.868 0.027 0.000 1.167 48 T HN 1.362 nan 8.240 nan 0.000 0.471 49 A N 2.222 125.055 122.820 0.022 0.000 2.520 49 A HA 0.458 4.778 4.320 -0.000 0.000 0.245 49 A C 1.272 178.873 177.584 0.027 0.000 1.072 49 A CA -0.039 52.020 52.037 0.037 0.000 0.761 49 A CB -0.481 18.538 19.000 0.032 0.000 1.004 49 A HN 0.761 nan 8.150 nan 0.000 0.499 50 I N 0.021 120.613 120.570 0.035 0.000 3.728 50 I HA 0.119 4.289 4.170 -0.000 0.000 0.307 50 I C 0.083 176.216 176.117 0.025 0.000 1.276 50 I CA -0.304 61.011 61.300 0.026 0.000 1.285 50 I CB -0.246 37.770 38.000 0.026 0.000 1.038 50 I HN 0.588 nan 8.210 nan 0.000 0.445 51 D N 2.522 122.944 120.400 0.037 0.000 2.329 51 D HA 0.067 4.707 4.640 -0.000 0.000 0.246 51 D C -0.367 175.947 176.300 0.024 0.000 1.111 51 D CA -0.428 53.594 54.000 0.037 0.000 0.941 51 D CB 1.320 42.156 40.800 0.060 0.000 1.169 51 D HN 0.132 nan 8.370 nan 0.000 0.441 52 K N 1.186 121.597 120.400 0.018 0.000 2.379 52 K HA 0.192 4.512 4.320 -0.000 0.000 0.284 52 K C -2.205 174.397 176.600 0.003 0.000 1.044 52 K CA -1.173 55.114 56.287 0.000 0.000 0.974 52 K CB 0.298 32.796 32.500 -0.002 0.000 0.962 52 K HN 0.288 nan 8.250 nan 0.000 0.474 53 P HA 0.043 nan 4.420 nan 0.000 0.274 53 P C -0.826 176.455 177.300 -0.033 0.000 1.237 53 P CA -0.480 62.597 63.100 -0.038 0.000 0.793 53 P CB 1.085 32.734 31.700 -0.086 0.000 0.977 54 T N 1.197 115.744 114.554 -0.011 0.000 2.829 54 T HA 0.321 4.671 4.350 -0.000 0.000 0.282 54 T C -0.798 173.930 174.700 0.047 0.000 0.990 54 T CA -0.477 61.633 62.100 0.018 0.000 1.028 54 T CB 0.078 68.972 68.868 0.044 0.000 0.951 54 T HN 0.292 nan 8.240 nan 0.000 0.460 55 Q N 4.924 124.743 119.800 0.031 0.000 2.558 55 Q HA 0.265 4.605 4.340 -0.000 0.000 0.252 55 Q C -1.914 174.154 176.000 0.114 0.000 1.015 55 Q CA -1.805 54.041 55.803 0.073 0.000 0.720 55 Q CB 1.749 30.434 28.738 -0.089 0.000 1.215 55 Q HN 0.502 nan 8.270 nan 0.000 0.500 56 P HA -0.213 nan 4.420 nan 0.000 0.222 56 P C 0.121 177.503 177.300 0.136 0.000 1.142 56 P CA 1.222 64.412 63.100 0.148 0.000 0.788 56 P CB 0.294 32.110 31.700 0.193 0.000 0.767 57 D N -1.404 119.094 120.400 0.162 0.000 3.845 57 D HA -0.259 4.381 4.640 -0.000 0.000 0.144 57 D C 1.267 177.625 176.300 0.096 0.000 0.889 57 D CA 2.813 56.895 54.000 0.136 0.000 1.096 57 D CB -1.570 39.291 40.800 0.102 0.000 0.515 57 D HN 0.223 nan 8.370 nan 0.000 0.525 58 T N -2.537 112.055 114.554 0.063 0.000 2.929 58 T HA -0.016 4.334 4.350 -0.000 0.000 0.271 58 T C 1.856 176.579 174.700 0.039 0.000 1.085 58 T CA 2.096 64.216 62.100 0.032 0.000 1.125 58 T CB -0.390 68.490 68.868 0.020 0.000 0.874 58 T HN 0.203 nan 8.240 nan 0.000 0.494 59 S N 1.071 116.817 115.700 0.076 0.000 2.562 59 S HA 0.080 4.550 4.470 -0.000 0.000 0.221 59 S C 2.134 176.838 174.600 0.173 0.000 0.975 59 S CA 0.704 58.965 58.200 0.101 0.000 0.918 59 S CB -0.150 63.109 63.200 0.099 0.000 0.772 59 S HN 0.880 nan 8.310 nan 0.000 0.531 60 S N 0.478 116.295 115.700 0.195 0.000 2.670 60 S HA 0.194 4.664 4.470 -0.000 0.000 0.241 60 S C 0.275 174.990 174.600 0.190 0.000 1.077 60 S CA -0.464 57.943 58.200 0.344 0.000 0.899 60 S CB -0.122 63.366 63.200 0.479 0.000 0.835 60 S HN 0.238 nan 8.310 nan 0.000 0.481 61 N N 3.815 122.549 118.700 0.057 0.000 3.245 61 N HA 0.292 5.032 4.740 -0.000 0.000 0.296 61 N C -0.248 175.132 175.510 -0.216 0.000 1.254 61 N CA -0.064 52.932 53.050 -0.090 0.000 1.190 61 N CB 0.108 38.555 38.487 -0.065 0.000 1.460 61 N HN 0.693 nan 8.380 nan 0.000 0.538 62 R N -1.237 119.050 120.500 -0.356 0.000 2.836 62 R HA 0.468 4.808 4.340 -0.000 0.000 0.269 62 R C -1.105 174.808 176.300 -0.644 0.000 1.010 62 R CA -0.727 55.105 56.100 -0.446 0.000 0.930 62 R CB 0.583 30.668 30.300 -0.360 0.000 1.218 62 R HN -0.215 nan 8.270 nan 0.000 0.473 63 F N 1.362 121.080 119.950 -0.387 0.000 2.467 63 F HA 0.266 4.793 4.527 -0.000 0.000 0.362 63 F C -0.420 175.151 175.800 -0.382 0.000 1.090 63 F CA 0.336 58.146 58.000 -0.317 0.000 1.202 63 F CB 0.460 39.351 39.000 -0.182 0.000 1.113 63 F HN 0.294 nan 8.300 nan 0.000 0.541 64 Y N 1.378 121.766 120.300 0.148 0.000 2.328 64 Y HA 0.332 4.882 4.550 -0.000 0.000 0.333 64 Y C 0.264 176.184 175.900 0.033 0.000 0.958 64 Y CA -1.144 56.996 58.100 0.066 0.000 1.167 64 Y CB 1.455 39.928 38.460 0.023 0.000 1.151 64 Y HN 0.384 nan 8.280 nan 0.000 0.470 65 T N 5.482 120.130 114.554 0.156 0.000 2.743 65 T HA 0.385 4.735 4.350 -0.000 0.000 0.293 65 T C 0.122 174.836 174.700 0.023 0.000 0.945 65 T CA -0.501 61.624 62.100 0.041 0.000 1.030 65 T CB 0.279 69.149 68.868 0.004 0.000 0.912 65 T HN 0.193 nan 8.240 nan 0.000 0.483 66 L N 2.421 123.615 121.223 -0.049 0.000 2.482 66 L HA 0.315 4.655 4.340 -0.000 0.000 0.242 66 L C 0.937 177.803 176.870 -0.007 0.000 1.210 66 L CA -0.197 54.618 54.840 -0.041 0.000 0.819 66 L CB 0.176 42.138 42.059 -0.162 0.000 1.203 66 L HN 0.538 nan 8.230 nan 0.000 0.495 67 D N -0.142 120.290 120.400 0.053 0.000 2.424 67 D HA 0.090 4.729 4.640 -0.000 0.000 0.244 67 D C -0.168 176.162 176.300 0.050 0.000 1.134 67 D CA 0.142 54.178 54.000 0.060 0.000 0.881 67 D CB 0.701 41.555 40.800 0.089 0.000 1.191 67 D HN 0.384 nan 8.370 nan 0.000 0.445 68 S N 2.008 117.717 115.700 0.014 0.000 2.593 68 S HA 0.235 4.705 4.470 -0.000 0.000 0.269 68 S C 0.485 175.082 174.600 -0.005 0.000 1.334 68 S CA -0.481 57.709 58.200 -0.018 0.000 1.015 68 S CB 1.096 64.281 63.200 -0.026 0.000 0.912 68 S HN 0.221 nan 8.310 nan 0.000 0.541 69 K N 1.109 121.462 120.400 -0.079 0.000 2.340 69 K HA 0.504 4.824 4.320 -0.000 0.000 0.244 69 K C -0.781 175.782 176.600 -0.062 0.000 0.973 69 K CA -0.522 55.701 56.287 -0.107 0.000 0.828 69 K CB 1.556 33.789 32.500 -0.445 0.000 1.226 69 K HN 0.566 nan 8.250 nan 0.000 0.437 70 M N 1.300 120.954 119.600 0.089 0.000 2.205 70 M HA 0.235 4.715 4.480 -0.000 0.000 0.344 70 M C -0.909 175.623 176.300 0.386 0.000 1.085 70 M CA -0.761 54.646 55.300 0.178 0.000 1.001 70 M CB 1.205 33.905 32.600 0.167 0.000 1.626 70 M HN 0.431 nan 8.290 nan 0.000 0.442 71 W N 6.016 127.404 121.300 0.148 0.000 2.335 71 W HA 0.425 5.085 4.660 -0.000 0.000 0.307 71 W C -1.000 175.652 176.519 0.223 0.000 1.117 71 W CA -0.901 56.621 57.345 0.296 0.000 1.228 71 W CB 0.535 30.117 29.460 0.204 0.000 1.240 71 W HN 0.735 nan 8.180 nan 0.000 0.468 72 N N 1.170 120.186 118.700 0.526 0.000 2.629 72 N HA 0.339 5.079 4.740 -0.000 0.000 0.279 72 N C 0.537 176.156 175.510 0.182 0.000 1.344 72 N CA -0.174 52.990 53.050 0.189 0.000 0.789 72 N CB 1.087 39.674 38.487 0.167 0.000 1.508 72 N HN 0.123 nan 8.380 nan 0.000 0.516 73 S N -1.882 113.856 115.700 0.064 0.000 2.462 73 S HA -0.226 4.244 4.470 -0.000 0.000 0.243 73 S C 1.194 175.866 174.600 0.121 0.000 1.003 73 S CA 1.570 59.813 58.200 0.071 0.000 0.970 73 S CB -1.293 61.922 63.200 0.025 0.000 0.762 73 S HN 0.871 nan 8.310 nan 0.000 0.510 74 T N -2.166 112.466 114.554 0.129 0.000 3.054 74 T HA 0.326 4.676 4.350 -0.000 0.000 0.255 74 T C 0.415 175.168 174.700 0.089 0.000 1.035 74 T CA -0.285 61.873 62.100 0.096 0.000 0.941 74 T CB -0.153 68.752 68.868 0.062 0.000 1.026 74 T HN 0.193 nan 8.240 nan 0.000 0.533 75 S N 2.048 117.844 115.700 0.160 0.000 2.546 75 S HA 0.163 4.633 4.470 -0.000 0.000 0.290 75 S C 0.929 175.455 174.600 -0.124 0.000 1.290 75 S CA -0.225 57.982 58.200 0.012 0.000 1.069 75 S CB 0.850 64.161 63.200 0.185 0.000 0.846 75 S HN 0.449 nan 8.310 nan 0.000 0.495 76 K N 1.379 121.608 120.400 -0.285 0.000 2.354 76 K HA 0.304 4.624 4.320 -0.000 0.000 0.194 76 K C 0.947 177.366 176.600 -0.302 0.000 1.038 76 K CA 0.250 56.419 56.287 -0.196 0.000 1.052 76 K CB 0.494 32.937 32.500 -0.094 0.000 0.861 76 K HN 0.866 nan 8.250 nan 0.000 0.535 77 G N 0.419 108.742 108.800 -0.795 0.000 2.361 77 G HA2 0.007 3.967 3.960 -0.000 0.000 0.331 77 G HA3 0.007 3.967 3.960 -0.000 0.000 0.331 77 G C -2.037 172.250 174.900 -1.022 0.000 1.324 77 G CA -1.073 43.576 45.100 -0.752 0.000 0.984 77 G HN 0.052 nan 8.290 nan 0.000 0.586 78 W N -0.431 120.833 121.300 -0.060 0.000 3.213 78 W HA 0.687 5.347 4.660 -0.000 0.000 0.318 78 W C -0.753 175.630 176.519 -0.227 0.000 1.248 78 W CA -1.136 56.001 57.345 -0.347 0.000 1.187 78 W CB 1.958 31.152 29.460 -0.443 0.000 1.403 78 W HN 1.042 nan 8.180 nan 0.000 0.556 79 W N 0.836 121.898 121.300 -0.397 0.000 3.296 79 W HA 0.656 5.316 4.660 -0.000 0.000 0.314 79 W C -1.876 174.412 176.519 -0.384 0.000 1.238 79 W CA -1.553 55.672 57.345 -0.200 0.000 1.193 79 W CB 1.164 30.537 29.460 -0.145 0.000 1.383 79 W HN 0.420 nan 8.180 nan 0.000 0.545 80 W N 1.517 123.082 121.300 0.442 0.000 2.962 80 W HA 0.498 5.158 4.660 -0.000 0.000 0.341 80 W C -0.724 175.957 176.519 0.271 0.000 1.155 80 W CA -1.111 56.409 57.345 0.292 0.000 1.165 80 W CB 2.950 32.466 29.460 0.093 0.000 1.435 80 W HN 0.119 nan 8.180 nan 0.000 0.546 81 K N 1.775 122.417 120.400 0.403 0.000 2.316 81 K HA 0.665 4.985 4.320 -0.000 0.000 0.251 81 K C -0.912 175.751 176.600 0.106 0.000 0.934 81 K CA -0.862 55.532 56.287 0.178 0.000 0.802 81 K CB 2.567 35.092 32.500 0.042 0.000 1.171 81 K HN 0.250 nan 8.250 nan 0.000 0.426 82 L N 3.546 124.801 121.223 0.053 0.000 2.334 82 L HA 0.406 4.746 4.340 -0.000 0.000 0.276 82 L C -1.589 175.352 176.870 0.119 0.000 1.014 82 L CA -1.908 52.938 54.840 0.010 0.000 0.815 82 L CB 2.076 43.974 42.059 -0.268 0.000 1.268 82 L HN 0.496 nan 8.230 nan 0.000 0.428 83 P HA -0.067 nan 4.420 nan 0.000 0.245 83 P C 0.639 178.078 177.300 0.231 0.000 1.212 83 P CA 0.411 63.687 63.100 0.293 0.000 0.774 83 P CB 0.350 32.334 31.700 0.474 0.000 0.999 84 D N 1.974 122.472 120.400 0.163 0.000 2.157 84 D HA -0.237 4.403 4.640 -0.000 0.000 0.191 84 D C 2.034 178.453 176.300 0.199 0.000 1.004 84 D CA 2.096 56.207 54.000 0.185 0.000 0.854 84 D CB -0.611 40.231 40.800 0.069 0.000 0.936 84 D HN 0.071 nan 8.370 nan 0.000 0.446 85 A N -0.410 122.511 122.820 0.169 0.000 2.076 85 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 85 A C 2.106 179.765 177.584 0.125 0.000 1.160 85 A CA 1.146 53.285 52.037 0.170 0.000 0.653 85 A CB -0.521 18.564 19.000 0.141 0.000 0.801 85 A HN 0.448 nan 8.150 nan 0.000 0.455 86 L N -0.627 120.685 121.223 0.148 0.000 2.769 86 L HA 0.064 4.404 4.340 -0.000 0.000 0.240 86 L C 1.934 178.948 176.870 0.240 0.000 1.163 86 L CA 0.419 55.343 54.840 0.140 0.000 0.962 86 L CB -0.109 42.038 42.059 0.145 0.000 1.258 86 L HN 0.512 nan 8.230 nan 0.000 0.513 87 K N -0.431 120.135 120.400 0.276 0.000 2.281 87 K HA -0.217 4.103 4.320 -0.000 0.000 0.203 87 K C 0.740 177.543 176.600 0.338 0.000 1.046 87 K CA 1.836 58.360 56.287 0.395 0.000 0.938 87 K CB -0.068 32.743 32.500 0.519 0.000 0.737 87 K HN 0.097 nan 8.250 nan 0.000 0.458 88 D N 0.076 120.579 120.400 0.171 0.000 2.593 88 D HA 0.127 4.767 4.640 -0.000 0.000 0.241 88 D C -0.646 175.661 176.300 0.012 0.000 1.257 88 D CA -0.216 53.837 54.000 0.089 0.000 0.828 88 D CB 0.344 41.181 40.800 0.061 0.000 1.049 88 D HN 0.031 nan 8.370 nan 0.000 0.490 89 M N 0.783 120.341 119.600 -0.069 0.000 2.080 89 M HA 0.380 4.860 4.480 -0.000 0.000 0.350 89 M C 1.242 177.351 176.300 -0.319 0.000 1.143 89 M CA -0.337 54.752 55.300 -0.352 0.000 1.064 89 M CB 0.321 32.396 32.600 -0.876 0.000 1.429 89 M HN 0.172 nan 8.290 nan 0.000 0.418 90 G N 4.077 112.847 108.800 -0.050 0.000 2.596 90 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.334 90 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.334 90 G C 1.037 176.020 174.900 0.138 0.000 1.351 90 G CA -0.046 45.123 45.100 0.115 0.000 0.965 90 G HN 0.583 nan 8.290 nan 0.000 0.533 91 I N -0.155 120.541 120.570 0.209 0.000 2.361 91 I HA -0.075 4.095 4.170 -0.000 0.000 0.251 91 I C 2.527 178.737 176.117 0.154 0.000 1.133 91 I CA 1.976 63.374 61.300 0.162 0.000 1.413 91 I CB -1.210 36.889 38.000 0.164 0.000 1.073 91 I HN 0.463 nan 8.210 nan 0.000 0.424 92 F N 1.997 122.027 119.950 0.133 0.000 2.102 92 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 92 F C 2.464 178.296 175.800 0.053 0.000 1.105 92 F CA 1.806 59.892 58.000 0.143 0.000 1.239 92 F CB -0.701 38.452 39.000 0.254 0.000 0.991 92 F HN 0.063 nan 8.300 nan 0.000 0.474 93 G N -0.054 108.828 108.800 0.137 0.000 2.446 93 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 93 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 93 G C 1.554 176.545 174.900 0.153 0.000 1.168 93 G CA 0.878 46.059 45.100 0.133 0.000 0.771 93 G HN 0.325 nan 8.290 nan 0.000 0.551 94 E N 1.194 121.472 120.200 0.129 0.000 2.038 94 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 94 E C 2.413 179.120 176.600 0.177 0.000 1.000 94 E CA 0.770 57.304 56.400 0.224 0.000 0.803 94 E CB -0.530 29.286 29.700 0.194 0.000 0.750 94 E HN 0.394 nan 8.360 nan 0.000 0.448 95 N N 0.985 119.582 118.700 -0.172 0.000 2.149 95 N HA -0.147 4.592 4.740 -0.000 0.000 0.188 95 N C 2.030 177.245 175.510 -0.491 0.000 1.019 95 N CA 1.602 54.337 53.050 -0.526 0.000 0.857 95 N CB -0.243 37.316 38.487 -1.548 0.000 0.997 95 N HN 0.359 nan 8.380 nan 0.000 0.426 96 M N -2.207 117.107 119.600 -0.476 0.000 2.557 96 M HA 0.052 4.532 4.480 -0.000 0.000 0.259 96 M C 0.708 176.774 176.300 -0.390 0.000 1.086 96 M CA 1.322 56.432 55.300 -0.317 0.000 1.096 96 M CB -0.253 32.096 32.600 -0.419 0.000 1.424 96 M HN -0.122 nan 8.290 nan 0.000 0.488 97 F N -1.218 118.735 119.950 0.005 0.000 2.678 97 F HA 0.218 4.745 4.527 -0.000 0.000 0.291 97 F C 1.333 177.074 175.800 -0.098 0.000 1.123 97 F CA 0.202 58.176 58.000 -0.043 0.000 1.395 97 F CB -0.099 38.825 39.000 -0.126 0.000 1.121 97 F HN -0.031 nan 8.300 nan 0.000 0.592 98 Y N -1.111 119.229 120.300 0.066 0.000 2.519 98 Y HA 0.050 4.600 4.550 -0.000 0.000 0.287 98 Y C 0.260 175.998 175.900 -0.269 0.000 1.128 98 Y CA 0.461 58.492 58.100 -0.114 0.000 1.282 98 Y CB -0.395 37.927 38.460 -0.231 0.000 1.027 98 Y HN -0.043 nan 8.280 nan 0.000 0.551 99 H N -2.509 116.659 119.070 0.165 0.000 2.569 99 H HA 0.153 4.709 4.556 -0.000 0.000 0.357 99 H C 0.376 175.829 175.328 0.208 0.000 1.153 99 H CA -0.958 55.196 56.048 0.178 0.000 1.193 99 H CB 1.022 30.893 29.762 0.181 0.000 1.602 99 H HN -0.082 nan 8.280 nan 0.000 0.523 100 F N 1.439 121.501 119.950 0.187 0.000 2.163 100 F HA 0.152 4.679 4.527 -0.000 0.000 0.297 100 F C -0.315 175.562 175.800 0.127 0.000 1.094 100 F CA 1.037 59.110 58.000 0.121 0.000 1.290 100 F CB -0.020 39.034 39.000 0.091 0.000 1.017 100 F HN 0.284 nan 8.300 nan 0.000 0.483 101 L N -0.028 121.111 121.223 -0.141 0.000 2.334 101 L HA 0.699 5.039 4.340 -0.000 0.000 0.273 101 L C 0.184 176.992 176.870 -0.104 0.000 1.013 101 L CA -0.490 54.169 54.840 -0.302 0.000 0.816 101 L CB 1.533 43.390 42.059 -0.337 0.000 1.278 101 L HN 0.118 nan 8.230 nan 0.000 0.431 102 G N 1.153 109.831 108.800 -0.203 0.000 2.690 102 G HA2 0.719 4.679 3.960 -0.000 0.000 0.293 102 G HA3 0.719 4.679 3.960 -0.000 0.000 0.293 102 G C -1.992 172.645 174.900 -0.438 0.000 1.399 102 G CA -0.568 44.306 45.100 -0.376 0.000 0.890 102 G HN 0.524 nan 8.290 nan 0.000 0.485 103 R N -0.380 119.742 120.500 -0.630 0.000 2.566 103 R HA 0.665 5.005 4.340 -0.000 0.000 0.271 103 R C -1.660 174.329 176.300 -0.518 0.000 1.071 103 R CA -0.468 55.230 56.100 -0.671 0.000 0.915 103 R CB 1.994 31.805 30.300 -0.815 0.000 1.228 103 R HN 0.906 nan 8.270 nan 0.000 0.449 104 S N 1.661 117.160 115.700 -0.335 0.000 2.578 104 S HA 0.663 5.133 4.470 -0.000 0.000 0.272 104 S C -1.181 173.165 174.600 -0.424 0.000 1.145 104 S CA -0.152 57.840 58.200 -0.348 0.000 0.835 104 S CB 1.523 64.576 63.200 -0.245 0.000 1.104 104 S HN 0.827 nan 8.310 nan 0.000 0.458 105 G N 0.845 109.303 108.800 -0.569 0.000 2.667 105 G HA2 0.795 4.755 3.960 -0.000 0.000 0.310 105 G HA3 0.795 4.755 3.960 -0.000 0.000 0.310 105 G C -2.036 172.326 174.900 -0.896 0.000 1.259 105 G CA -0.550 44.216 45.100 -0.556 0.000 1.019 105 G HN 0.590 nan 8.290 nan 0.000 0.496 106 Y N -2.006 118.107 120.300 -0.313 0.000 2.597 106 Y HA 0.541 5.091 4.550 -0.000 0.000 0.340 106 Y C -0.047 175.616 175.900 -0.395 0.000 1.097 106 Y CA -0.840 57.051 58.100 -0.349 0.000 1.037 106 Y CB 2.351 40.613 38.460 -0.330 0.000 1.305 106 Y HN 0.440 nan 8.280 nan 0.000 0.463 107 T N 2.324 116.779 114.554 -0.165 0.000 2.833 107 T HA 0.536 4.886 4.350 -0.000 0.000 0.297 107 T C -1.088 173.602 174.700 -0.017 0.000 1.015 107 T CA -0.553 61.448 62.100 -0.165 0.000 0.963 107 T CB 0.592 69.332 68.868 -0.214 0.000 0.955 107 T HN 0.323 nan 8.240 nan 0.000 0.449 108 V N 4.197 124.085 119.914 -0.043 0.000 2.370 108 V HA 0.367 4.487 4.120 -0.000 0.000 0.283 108 V C -0.443 175.678 176.094 0.045 0.000 1.023 108 V CA -0.742 61.538 62.300 -0.035 0.000 0.857 108 V CB 0.980 32.701 31.823 -0.170 0.000 0.985 108 V HN 0.849 nan 8.190 nan 0.000 0.443 109 H N 3.764 122.809 119.070 -0.042 0.000 2.762 109 H HA 0.607 5.163 4.556 -0.000 0.000 0.310 109 H C -0.923 174.304 175.328 -0.168 0.000 1.004 109 H CA -0.359 55.623 56.048 -0.109 0.000 1.267 109 H CB 1.453 31.101 29.762 -0.190 0.000 1.437 109 H HN 0.429 nan 8.280 nan 0.000 0.498 110 V N 5.920 125.564 119.914 -0.451 0.000 2.407 110 V HA 0.268 4.388 4.120 -0.000 0.000 0.278 110 V C -0.191 175.632 176.094 -0.453 0.000 1.037 110 V CA -0.505 61.566 62.300 -0.382 0.000 0.900 110 V CB 1.321 32.983 31.823 -0.267 0.000 0.983 110 V HN 0.785 nan 8.190 nan 0.000 0.459 111 Q N 3.117 122.725 119.800 -0.320 0.000 2.333 111 Q HA 0.702 5.042 4.340 -0.000 0.000 0.267 111 Q C -0.814 175.109 176.000 -0.129 0.000 1.012 111 Q CA -0.347 55.319 55.803 -0.228 0.000 0.824 111 Q CB 2.286 30.930 28.738 -0.157 0.000 1.290 111 Q HN 0.770 nan 8.270 nan 0.000 0.449 112 C N 4.155 123.414 119.300 -0.070 0.000 3.044 112 C HA 0.381 4.841 4.460 -0.000 0.000 0.382 112 C C -1.619 173.389 174.990 0.030 0.000 1.071 112 C CA -0.682 58.342 59.018 0.009 0.000 1.296 112 C CB -0.050 27.735 27.740 0.076 0.000 1.730 112 C HN 1.016 nan 8.230 nan 0.000 0.513 113 N N 4.189 122.891 118.700 0.003 0.000 2.430 113 N HA 0.834 5.574 4.740 -0.000 0.000 0.298 113 N C -0.071 175.399 175.510 -0.066 0.000 1.130 113 N CA 0.022 53.062 53.050 -0.017 0.000 0.894 113 N CB 2.406 40.878 38.487 -0.025 0.000 1.209 113 N HN 0.757 nan 8.380 nan 0.000 0.503 114 A N 0.884 123.630 122.820 -0.123 0.000 2.841 114 A HA 0.684 5.004 4.320 -0.000 0.000 0.188 114 A C -0.332 177.078 177.584 -0.290 0.000 1.149 114 A CA 0.338 52.168 52.037 -0.345 0.000 1.384 114 A CB -0.017 18.727 19.000 -0.426 0.000 1.874 114 A HN 0.959 nan 8.150 nan 0.000 0.643 115 S N -1.582 113.977 115.700 -0.235 0.000 2.638 115 S HA 0.510 4.980 4.470 -0.000 0.000 0.274 115 S C -0.220 174.487 174.600 0.178 0.000 1.157 115 S CA -0.009 58.239 58.200 0.080 0.000 0.826 115 S CB 1.450 64.831 63.200 0.302 0.000 1.139 115 S HN 0.415 nan 8.310 nan 0.000 0.474 116 K N -0.214 120.296 120.400 0.183 0.000 2.439 116 K HA 0.249 4.569 4.320 -0.000 0.000 0.197 116 K C 0.057 176.593 176.600 -0.106 0.000 1.041 116 K CA 0.997 57.295 56.287 0.019 0.000 0.970 116 K CB -0.292 32.170 32.500 -0.064 0.000 0.773 116 K HN 0.589 nan 8.250 nan 0.000 0.479 117 F N -0.434 119.581 119.950 0.107 0.000 2.660 117 F HA 0.161 4.688 4.527 -0.000 0.000 0.302 117 F C 0.225 176.020 175.800 -0.008 0.000 1.103 117 F CA -0.258 57.766 58.000 0.040 0.000 1.340 117 F CB -0.009 38.993 39.000 0.003 0.000 1.048 117 F HN -0.066 nan 8.300 nan 0.000 0.551 118 H N 0.040 119.153 119.070 0.072 0.000 2.595 118 H HA 0.591 5.147 4.556 -0.000 0.000 0.346 118 H C -0.242 175.074 175.328 -0.021 0.000 1.181 118 H CA -0.765 55.287 56.048 0.008 0.000 1.242 118 H CB 1.174 30.921 29.762 -0.024 0.000 1.652 118 H HN 0.118 nan 8.280 nan 0.000 0.548 119 Q N 0.400 120.247 119.800 0.077 0.000 2.377 119 Q HA 0.706 5.046 4.340 -0.000 0.000 0.279 119 Q C -1.129 174.891 176.000 0.033 0.000 1.049 119 Q CA -1.350 54.482 55.803 0.048 0.000 0.825 119 Q CB 3.070 31.821 28.738 0.022 0.000 1.401 119 Q HN 0.888 nan 8.270 nan 0.000 0.404 120 G N 0.627 109.499 108.800 0.120 0.000 2.358 120 G HA2 0.460 4.420 3.960 -0.000 0.000 0.301 120 G HA3 0.460 4.420 3.960 -0.000 0.000 0.301 120 G C -1.502 173.665 174.900 0.445 0.000 1.539 120 G CA -0.515 44.744 45.100 0.265 0.000 0.893 120 G HN 0.566 nan 8.290 nan 0.000 0.636 121 T N 1.059 115.926 114.554 0.522 0.000 2.991 121 T HA 0.617 4.967 4.350 -0.000 0.000 0.303 121 T C -0.345 174.540 174.700 0.308 0.000 1.015 121 T CA -0.488 61.834 62.100 0.370 0.000 1.007 121 T CB 1.354 70.352 68.868 0.217 0.000 1.034 121 T HN 0.530 nan 8.240 nan 0.000 0.446 122 L N 3.231 124.582 121.223 0.213 0.000 2.322 122 L HA 0.612 4.952 4.340 -0.000 0.000 0.281 122 L C -0.742 176.240 176.870 0.186 0.000 1.014 122 L CA -1.221 53.656 54.840 0.061 0.000 0.815 122 L CB 1.629 43.598 42.059 -0.150 0.000 1.247 122 L HN 0.398 nan 8.230 nan 0.000 0.421 123 L N 4.960 126.252 121.223 0.114 0.000 2.255 123 L HA 0.446 4.786 4.340 -0.000 0.000 0.289 123 L C -0.574 176.246 176.870 -0.083 0.000 1.046 123 L CA -0.099 54.674 54.840 -0.112 0.000 0.816 123 L CB 1.348 43.354 42.059 -0.088 0.000 1.197 123 L HN 0.262 nan 8.230 nan 0.000 0.427 124 V N 6.384 126.224 119.914 -0.124 0.000 2.350 124 V HA 0.572 4.692 4.120 -0.000 0.000 0.276 124 V C -0.159 175.910 176.094 -0.042 0.000 1.028 124 V CA -0.510 61.760 62.300 -0.051 0.000 0.860 124 V CB 1.387 33.170 31.823 -0.066 0.000 0.990 124 V HN 0.565 nan 8.190 nan 0.000 0.453 125 V N 5.493 125.408 119.914 0.001 0.000 2.823 125 V HA 0.569 4.689 4.120 -0.000 0.000 0.312 125 V C -0.286 175.803 176.094 -0.008 0.000 1.072 125 V CA -0.743 61.567 62.300 0.017 0.000 0.937 125 V CB 2.376 34.215 31.823 0.027 0.000 1.013 125 V HN 0.691 nan 8.190 nan 0.000 0.430 126 M N 4.875 124.463 119.600 -0.020 0.000 2.072 126 M HA 0.567 5.047 4.480 -0.000 0.000 0.331 126 M C -0.896 175.465 176.300 0.102 0.000 1.004 126 M CA -0.173 55.117 55.300 -0.016 0.000 0.952 126 M CB 1.116 33.549 32.600 -0.277 0.000 1.511 126 M HN 0.471 nan 8.290 nan 0.000 0.422 127 I N 6.614 127.164 120.570 -0.033 0.000 2.354 127 I HA 0.387 4.557 4.170 -0.000 0.000 0.292 127 I C -2.038 173.910 176.117 -0.281 0.000 0.989 127 I CA -1.793 59.201 61.300 -0.509 0.000 1.188 127 I CB 2.050 39.530 38.000 -0.865 0.000 1.342 127 I HN 0.308 nan 8.210 nan 0.000 0.457 128 P HA 0.132 nan 4.420 nan 0.000 0.285 128 P C -0.698 176.382 177.300 -0.367 0.000 1.259 128 P CA -0.018 62.673 63.100 -0.680 0.000 0.794 128 P CB 0.967 32.209 31.700 -0.762 0.000 0.940 129 E N 0.153 120.183 120.200 -0.283 0.000 2.210 129 E HA -0.261 4.089 4.350 -0.000 0.000 0.201 129 E C -0.157 176.413 176.600 -0.050 0.000 1.339 129 E CA 0.819 57.153 56.400 -0.110 0.000 0.699 129 E CB -2.597 27.055 29.700 -0.079 0.000 1.126 129 E HN 0.698 nan 8.360 nan 0.000 0.355 130 H N 0.967 119.918 119.070 -0.198 0.000 3.092 130 H HA 0.151 4.707 4.556 -0.000 0.000 0.263 130 H C 0.512 175.732 175.328 -0.181 0.000 1.611 130 H CA -0.163 55.762 56.048 -0.206 0.000 1.457 130 H CB 0.350 29.957 29.762 -0.257 0.000 1.731 130 H HN 0.195 nan 8.280 nan 0.000 0.532 131 Q N 6.059 125.806 119.800 -0.088 0.000 2.348 131 Q HA 0.132 4.472 4.340 -0.000 0.000 0.251 131 Q C -0.341 175.524 176.000 -0.226 0.000 1.113 131 Q CA -0.558 55.160 55.803 -0.143 0.000 0.902 131 Q CB 0.348 29.046 28.738 -0.066 0.000 1.333 131 Q HN 0.686 nan 8.270 nan 0.000 0.457 132 L N 2.291 123.310 121.223 -0.341 0.000 2.467 132 L HA 0.320 4.660 4.340 -0.000 0.000 0.270 132 L C 0.359 177.134 176.870 -0.159 0.000 1.205 132 L CA -0.364 54.277 54.840 -0.331 0.000 0.828 132 L CB 0.458 42.279 42.059 -0.396 0.000 1.101 132 L HN 0.622 nan 8.230 nan 0.000 0.479 133 A N 1.311 124.065 122.820 -0.111 0.000 2.288 133 A HA 0.786 5.106 4.320 -0.000 0.000 0.328 133 A C -0.147 177.409 177.584 -0.047 0.000 1.123 133 A CA -0.400 51.597 52.037 -0.066 0.000 0.861 133 A CB 1.490 20.455 19.000 -0.059 0.000 1.272 133 A HN 0.732 nan 8.150 nan 0.000 0.490 134 T N -1.992 112.539 114.554 -0.039 0.000 2.932 134 T HA 0.672 5.022 4.350 -0.000 0.000 0.289 134 T C -0.686 173.998 174.700 -0.027 0.000 1.039 134 T CA -0.649 61.431 62.100 -0.034 0.000 1.024 134 T CB 1.247 70.094 68.868 -0.035 0.000 1.090 134 T HN 0.676 nan 8.240 nan 0.000 0.496 135 V N 2.802 122.704 119.914 -0.021 0.000 2.459 135 V HA 0.419 4.539 4.120 -0.000 0.000 0.295 135 V C 0.034 176.123 176.094 -0.009 0.000 1.029 135 V CA -1.065 61.227 62.300 -0.014 0.000 0.874 135 V CB 0.914 32.736 31.823 -0.002 0.000 0.985 135 V HN 1.073 nan 8.190 nan 0.000 0.438 136 N N 3.641 122.337 118.700 -0.007 0.000 2.727 136 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 136 N C 0.281 175.788 175.510 -0.005 0.000 1.048 136 N CA 0.969 54.018 53.050 -0.002 0.000 0.714 136 N CB -0.611 37.878 38.487 0.004 0.000 0.959 136 N HN 0.849 nan 8.380 nan 0.000 0.544 137 K N -0.362 120.033 120.400 -0.009 0.000 2.706 137 K HA 0.312 4.631 4.320 -0.000 0.000 0.203 137 K C 1.215 177.811 176.600 -0.006 0.000 1.102 137 K CA 0.228 56.510 56.287 -0.008 0.000 1.058 137 K CB 0.828 33.319 32.500 -0.015 0.000 0.779 137 K HN 0.366 nan 8.250 nan 0.000 0.483 138 G N 3.023 111.820 108.800 -0.005 0.000 2.566 138 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.280 138 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.280 138 G C 0.228 175.125 174.900 -0.005 0.000 1.225 138 G CA 0.515 45.613 45.100 -0.004 0.000 0.966 138 G HN 0.511 nan 8.290 nan 0.000 0.560 139 N N 0.253 118.952 118.700 -0.002 0.000 2.362 139 N HA 0.230 4.970 4.740 -0.000 0.000 0.204 139 N C 0.474 175.985 175.510 0.002 0.000 1.166 139 N CA 0.690 53.739 53.050 -0.001 0.000 0.831 139 N CB 0.204 38.691 38.487 0.000 0.000 1.008 139 N HN 0.634 nan 8.380 nan 0.000 0.472 140 V N 1.724 121.640 119.914 0.002 0.000 2.470 140 V HA 0.115 4.235 4.120 -0.000 0.000 0.276 140 V C 0.068 176.165 176.094 0.006 0.000 1.040 140 V CA -0.484 61.821 62.300 0.008 0.000 1.008 140 V CB 0.273 32.101 31.823 0.008 0.000 0.990 140 V HN 0.306 nan 8.190 nan 0.000 0.477 141 N N 2.640 121.350 118.700 0.017 0.000 2.485 141 N HA 0.566 5.306 4.740 -0.000 0.000 0.280 141 N C 0.097 175.628 175.510 0.035 0.000 1.205 141 N CA -0.429 52.631 53.050 0.016 0.000 0.959 141 N CB 1.438 39.937 38.487 0.019 0.000 1.206 141 N HN 0.743 nan 8.380 nan 0.000 0.545 142 A N 0.135 122.971 122.820 0.027 0.000 2.548 142 A HA 0.385 4.705 4.320 -0.000 0.000 0.247 142 A C 0.936 178.619 177.584 0.164 0.000 1.067 142 A CA 0.089 52.164 52.037 0.063 0.000 0.757 142 A CB -0.713 18.303 19.000 0.027 0.000 0.996 142 A HN 0.601 nan 8.150 nan 0.000 0.504 143 G N 0.778 109.762 108.800 0.307 0.000 2.483 143 G HA2 0.299 4.259 3.960 -0.000 0.000 0.248 143 G HA3 0.299 4.259 3.960 -0.000 0.000 0.248 143 G C 0.554 175.656 174.900 0.337 0.000 1.248 143 G CA 0.008 45.325 45.100 0.360 0.000 0.838 143 G HN 0.826 nan 8.290 nan 0.000 0.566 144 Y N 1.483 121.871 120.300 0.148 0.000 2.062 144 Y HA -0.343 4.206 4.550 -0.000 0.000 0.276 144 Y C 2.798 178.791 175.900 0.154 0.000 1.189 144 Y CA 2.784 60.963 58.100 0.132 0.000 1.130 144 Y CB 0.065 38.515 38.460 -0.017 0.000 0.959 144 Y HN 0.611 nan 8.280 nan 0.000 0.499 145 K N -1.017 119.495 120.400 0.186 0.000 2.113 145 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 145 K C 1.764 178.285 176.600 -0.132 0.000 1.047 145 K CA 2.071 58.340 56.287 -0.030 0.000 0.928 145 K CB -0.593 31.747 32.500 -0.266 0.000 0.716 145 K HN 0.469 nan 8.250 nan 0.000 0.446 146 Y N 0.636 121.013 120.300 0.128 0.000 2.373 146 Y HA -0.084 4.466 4.550 -0.000 0.000 0.293 146 Y C 2.310 178.308 175.900 0.163 0.000 1.129 146 Y CA 1.445 59.611 58.100 0.109 0.000 1.226 146 Y CB -0.231 38.286 38.460 0.095 0.000 1.000 146 Y HN 0.248 nan 8.280 nan 0.000 0.549 147 T N -3.864 110.835 114.554 0.241 0.000 3.163 147 T HA 0.119 4.469 4.350 -0.000 0.000 0.252 147 T C -0.126 174.469 174.700 -0.175 0.000 1.056 147 T CA 0.100 62.263 62.100 0.106 0.000 0.947 147 T CB -0.539 68.294 68.868 -0.059 0.000 1.016 147 T HN 0.274 nan 8.240 nan 0.000 0.554 148 H N 1.315 120.358 119.070 -0.046 0.000 2.624 148 H HA 0.310 4.866 4.556 -0.000 0.000 0.233 148 H C -1.947 173.392 175.328 0.019 0.000 1.376 148 H CA -1.647 54.367 56.048 -0.057 0.000 1.137 148 H CB 1.066 30.682 29.762 -0.242 0.000 1.867 148 H HN 0.176 nan 8.280 nan 0.000 0.547 149 P HA 0.053 nan 4.420 nan 0.000 0.233 149 P C 1.005 178.340 177.300 0.058 0.000 1.167 149 P CA 1.326 64.436 63.100 0.018 0.000 0.770 149 P CB 0.851 32.480 31.700 -0.119 0.000 0.837 150 G N 2.209 111.082 108.800 0.122 0.000 2.593 150 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.237 150 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.237 150 G C 0.795 175.818 174.900 0.204 0.000 1.312 150 G CA 0.301 45.495 45.100 0.156 0.000 0.896 150 G HN 0.360 nan 8.290 nan 0.000 0.574 151 E N 0.155 120.469 120.200 0.191 0.000 2.333 151 E HA 0.109 4.459 4.350 -0.000 0.000 0.198 151 E C 2.374 179.172 176.600 0.329 0.000 1.007 151 E CA 1.816 58.360 56.400 0.239 0.000 0.845 151 E CB -0.215 29.565 29.700 0.133 0.000 0.766 151 E HN 1.261 nan 8.360 nan 0.000 0.507 152 A N 1.647 124.578 122.820 0.185 0.000 2.016 152 A HA 0.244 4.564 4.320 -0.000 0.000 0.217 152 A C 1.550 179.096 177.584 -0.063 0.000 1.162 152 A CA 1.032 53.130 52.037 0.102 0.000 0.662 152 A CB -0.881 18.130 19.000 0.018 0.000 0.812 152 A HN 0.533 nan 8.150 nan 0.000 0.450 153 G N -0.857 107.832 108.800 -0.185 0.000 2.598 153 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.269 153 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.269 153 G C -0.022 174.395 174.900 -0.805 0.000 1.289 153 G CA 0.393 45.023 45.100 -0.784 0.000 0.926 153 G HN 1.133 nan 8.290 nan 0.000 0.567 154 R N 0.243 120.013 120.500 -1.217 0.000 2.561 154 R HA 0.576 4.916 4.340 -0.000 0.000 0.297 154 R C -0.552 175.248 176.300 -0.834 0.000 0.969 154 R CA -0.390 55.035 56.100 -1.124 0.000 0.879 154 R CB 1.266 30.406 30.300 -1.933 0.000 1.178 154 R HN 0.545 nan 8.270 nan 0.000 0.445 155 E N 3.606 123.513 120.200 -0.488 0.000 2.046 155 E HA 0.168 4.518 4.350 -0.000 0.000 0.279 155 E C -0.515 175.848 176.600 -0.396 0.000 0.989 155 E CA -0.651 55.528 56.400 -0.368 0.000 0.798 155 E CB 1.539 31.150 29.700 -0.148 0.000 1.086 155 E HN 0.368 nan 8.360 nan 0.000 0.399 156 V N 2.632 122.269 119.914 -0.461 0.000 2.599 156 V HA 0.123 4.243 4.120 -0.000 0.000 0.300 156 V C 1.348 177.337 176.094 -0.175 0.000 1.034 156 V CA 1.338 63.492 62.300 -0.243 0.000 1.115 156 V CB 0.768 32.539 31.823 -0.088 0.000 0.934 156 V HN 1.078 nan 8.190 nan 0.000 0.485 157 G N 3.497 112.252 108.800 -0.076 0.000 2.132 157 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.234 157 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.234 157 G C 0.519 175.389 174.900 -0.049 0.000 0.989 157 G CA 0.935 46.008 45.100 -0.045 0.000 0.676 157 G HN 1.149 nan 8.290 nan 0.000 0.522 158 T N -3.855 110.659 114.554 -0.065 0.000 3.221 158 T HA 0.281 4.631 4.350 -0.000 0.000 0.250 158 T C 0.793 175.472 174.700 -0.035 0.000 0.988 158 T CA 0.709 62.781 62.100 -0.046 0.000 1.163 158 T CB 0.050 68.885 68.868 -0.055 0.000 1.098 158 T HN 0.258 nan 8.240 nan 0.000 0.422 159 Q N 2.198 121.968 119.800 -0.051 0.000 2.757 159 Q HA 0.064 4.404 4.340 -0.000 0.000 0.366 159 Q C -0.358 175.634 176.000 -0.013 0.000 1.083 159 Q CA 0.292 56.077 55.803 -0.029 0.000 1.146 159 Q CB 0.146 28.860 28.738 -0.040 0.000 1.060 159 Q HN 0.402 nan 8.270 nan 0.000 0.416 160 V N 4.511 124.427 119.914 0.003 0.000 2.415 160 V HA -0.026 4.094 4.120 -0.000 0.000 0.267 160 V C 0.841 176.936 176.094 0.002 0.000 1.042 160 V CA 0.051 62.354 62.300 0.005 0.000 1.000 160 V CB 0.051 31.882 31.823 0.014 0.000 1.015 160 V HN 0.680 nan 8.190 nan 0.000 0.478 161 E N 4.070 124.262 120.200 -0.013 0.000 2.680 161 E HA -0.109 4.241 4.350 -0.000 0.000 0.278 161 E C 0.223 176.805 176.600 -0.029 0.000 1.018 161 E CA 0.783 57.163 56.400 -0.034 0.000 0.991 161 E CB 0.243 29.928 29.700 -0.024 0.000 1.006 161 E HN 0.711 nan 8.360 nan 0.000 0.464 162 N N 0.394 119.051 118.700 -0.071 0.000 2.961 162 N HA -0.032 4.708 4.740 -0.000 0.000 0.245 162 N C -0.027 175.429 175.510 -0.089 0.000 1.404 162 N CA -0.410 52.611 53.050 -0.049 0.000 0.880 162 N CB 1.468 39.951 38.487 -0.007 0.000 1.461 162 N HN 0.561 nan 8.380 nan 0.000 0.510 163 E N 0.673 120.852 120.200 -0.035 0.000 2.058 163 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 163 E C 0.310 176.870 176.600 -0.067 0.000 0.997 163 E CA 1.181 57.560 56.400 -0.034 0.000 0.801 163 E CB 0.202 29.905 29.700 0.005 0.000 0.746 163 E HN 0.354 nan 8.360 nan 0.000 0.450 164 K N 0.872 121.234 120.400 -0.065 0.000 2.458 164 K HA 0.022 4.342 4.320 -0.000 0.000 0.194 164 K C 0.226 176.592 176.600 -0.391 0.000 1.024 164 K CA 0.041 56.289 56.287 -0.064 0.000 1.108 164 K CB 0.157 32.772 32.500 0.192 0.000 0.846 164 K HN 0.147 nan 8.250 nan 0.000 0.518 165 Q N 2.467 121.912 119.800 -0.591 0.000 2.313 165 Q HA 0.062 4.402 4.340 -0.000 0.000 0.266 165 Q C -2.262 173.560 176.000 -0.296 0.000 0.989 165 Q CA -1.540 53.830 55.803 -0.721 0.000 0.890 165 Q CB 0.868 29.312 28.738 -0.489 0.000 1.200 165 Q HN 0.004 nan 8.270 nan 0.000 0.396 166 P HA -0.003 nan 4.420 nan 0.000 0.274 166 P C -0.682 176.617 177.300 -0.002 0.000 1.256 166 P CA -0.396 62.671 63.100 -0.056 0.000 0.795 166 P CB 0.982 32.681 31.700 -0.003 0.000 1.038 167 S N -0.088 115.633 115.700 0.035 0.000 2.563 167 S HA -0.062 4.408 4.470 -0.000 0.000 0.284 167 S C 0.444 175.202 174.600 0.263 0.000 1.331 167 S CA 0.357 58.622 58.200 0.107 0.000 1.047 167 S CB -0.635 62.620 63.200 0.091 0.000 0.859 167 S HN 0.447 nan 8.310 nan 0.000 0.514 168 D N 0.733 121.297 120.400 0.272 0.000 2.599 168 D HA 0.253 4.893 4.640 -0.000 0.000 0.249 168 D C -1.139 175.398 176.300 0.396 0.000 1.313 168 D CA -0.272 53.961 54.000 0.388 0.000 0.815 168 D CB 0.246 41.150 40.800 0.174 0.000 1.077 168 D HN 0.484 nan 8.370 nan 0.000 0.492 169 D N 0.993 121.518 120.400 0.208 0.000 2.393 169 D HA 0.009 4.649 4.640 -0.000 0.000 0.232 169 D C 1.362 177.394 176.300 -0.447 0.000 1.192 169 D CA -0.098 53.891 54.000 -0.018 0.000 0.882 169 D CB 0.974 41.675 40.800 -0.166 0.000 1.038 169 D HN 0.258 nan 8.370 nan 0.000 0.499 170 N N 2.916 121.455 118.700 -0.269 0.000 2.223 170 N HA -0.181 4.559 4.740 -0.000 0.000 0.185 170 N C 1.728 177.047 175.510 -0.318 0.000 1.016 170 N CA 0.785 53.518 53.050 -0.528 0.000 0.863 170 N CB -0.567 37.890 38.487 -0.051 0.000 0.983 170 N HN 0.614 nan 8.380 nan 0.000 0.429 171 W N 0.253 121.408 121.300 -0.242 0.000 2.699 171 W HA 0.222 4.882 4.660 -0.000 0.000 0.249 171 W C 0.270 176.694 176.519 -0.159 0.000 1.280 171 W CA -0.084 57.168 57.345 -0.154 0.000 1.345 171 W CB -0.703 28.705 29.460 -0.088 0.000 1.128 171 W HN 0.005 nan 8.180 nan 0.000 0.642 172 L N 1.622 122.342 121.223 -0.839 0.000 2.965 172 L HA 0.195 4.535 4.340 -0.000 0.000 0.254 172 L C 0.306 176.886 176.870 -0.484 0.000 1.220 172 L CA -0.123 54.250 54.840 -0.779 0.000 1.023 172 L CB -1.079 40.378 42.059 -1.004 0.000 1.355 172 L HN -0.016 nan 8.230 nan 0.000 0.545 173 N N -0.122 118.282 118.700 -0.493 0.000 2.661 173 N HA -0.297 4.443 4.740 -0.000 0.000 0.249 173 N C -0.044 175.361 175.510 -0.175 0.000 1.142 173 N CA 0.693 53.536 53.050 -0.344 0.000 0.727 173 N CB -0.927 37.524 38.487 -0.061 0.000 1.099 173 N HN 0.307 nan 8.380 nan 0.000 0.558 174 F N -2.154 117.761 119.950 -0.059 0.000 3.048 174 F HA -0.287 4.240 4.527 -0.000 0.000 0.287 174 F C 0.938 176.646 175.800 -0.154 0.000 0.796 174 F CA 1.329 59.265 58.000 -0.106 0.000 1.111 174 F CB -2.018 36.897 39.000 -0.141 0.000 1.320 174 F HN 0.451 nan 8.300 nan 0.000 0.430 175 D N -2.089 118.296 120.400 -0.025 0.000 2.567 175 D HA 0.415 5.055 4.640 -0.000 0.000 0.268 175 D C 1.228 177.485 176.300 -0.071 0.000 1.448 175 D CA 0.532 54.509 54.000 -0.038 0.000 0.811 175 D CB 0.143 40.959 40.800 0.026 0.000 1.192 175 D HN 0.634 nan 8.370 nan 0.000 0.488 176 G N 0.167 108.881 108.800 -0.143 0.000 2.132 176 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.234 176 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.234 176 G C 0.253 175.066 174.900 -0.145 0.000 0.989 176 G CA 0.378 45.383 45.100 -0.159 0.000 0.676 176 G HN 1.015 nan 8.290 nan 0.000 0.522 177 T N -1.860 112.606 114.554 -0.147 0.000 2.916 177 T HA 0.742 5.092 4.350 -0.000 0.000 0.292 177 T C 0.056 174.669 174.700 -0.144 0.000 1.055 177 T CA -1.019 61.018 62.100 -0.105 0.000 1.009 177 T CB 2.316 71.165 68.868 -0.032 0.000 1.118 177 T HN 0.532 nan 8.240 nan 0.000 0.497 178 L N 3.005 124.172 121.223 -0.093 0.000 2.367 178 L HA 0.240 4.580 4.340 -0.000 0.000 0.275 178 L C 1.738 178.589 176.870 -0.032 0.000 1.129 178 L CA -0.807 53.998 54.840 -0.059 0.000 0.839 178 L CB 0.841 42.904 42.059 0.007 0.000 1.133 178 L HN 0.692 nan 8.230 nan 0.000 0.453 179 L N 3.978 125.191 121.223 -0.018 0.000 2.051 179 L HA -0.162 4.178 4.340 -0.000 0.000 0.214 179 L C 2.156 179.035 176.870 0.014 0.000 1.076 179 L CA 2.398 57.237 54.840 -0.002 0.000 0.758 179 L CB -0.781 41.301 42.059 0.039 0.000 0.890 179 L HN 0.783 nan 8.230 nan 0.000 0.433 180 G N -0.869 107.952 108.800 0.035 0.000 2.479 180 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 180 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 180 G C 1.239 176.133 174.900 -0.010 0.000 1.115 180 G CA 0.925 46.044 45.100 0.030 0.000 0.757 180 G HN 0.544 nan 8.290 nan 0.000 0.560 181 N N 0.030 118.710 118.700 -0.033 0.000 2.270 181 N HA 0.160 4.900 4.740 -0.000 0.000 0.198 181 N C 1.811 177.244 175.510 -0.127 0.000 1.117 181 N CA -0.110 52.893 53.050 -0.079 0.000 0.845 181 N CB 0.369 38.808 38.487 -0.080 0.000 0.980 181 N HN 0.271 nan 8.380 nan 0.000 0.486 182 L N 0.079 121.256 121.223 -0.077 0.000 2.353 182 L HA -0.075 4.265 4.340 -0.000 0.000 0.220 182 L C 1.246 178.037 176.870 -0.132 0.000 1.133 182 L CA 0.489 55.324 54.840 -0.008 0.000 0.798 182 L CB -0.153 41.922 42.059 0.027 0.000 0.922 182 L HN 0.084 nan 8.230 nan 0.000 0.445 183 L N -0.682 120.361 121.223 -0.300 0.000 2.549 183 L HA -0.182 4.158 4.340 -0.000 0.000 0.230 183 L C 2.062 178.811 176.870 -0.202 0.000 1.162 183 L CA 1.106 55.601 54.840 -0.575 0.000 0.834 183 L CB -0.585 41.203 42.059 -0.450 0.000 0.947 183 L HN 0.199 nan 8.230 nan 0.000 0.452 184 I N -1.629 118.810 120.570 -0.218 0.000 3.111 184 I HA -0.049 4.121 4.170 -0.000 0.000 0.272 184 I C 0.600 176.616 176.117 -0.169 0.000 1.268 184 I CA 0.491 61.662 61.300 -0.215 0.000 1.467 184 I CB -0.191 37.589 38.000 -0.366 0.000 1.087 184 I HN -0.151 nan 8.210 nan 0.000 0.467 185 F N 1.194 121.184 119.950 0.065 0.000 2.450 185 F HA 0.502 5.029 4.527 -0.000 0.000 0.328 185 F C -1.940 173.904 175.800 0.074 0.000 1.068 185 F CA -3.081 54.967 58.000 0.081 0.000 1.007 185 F CB -0.460 38.578 39.000 0.063 0.000 1.251 185 F HN -0.250 nan 8.300 nan 0.000 0.492 186 P HA 0.075 nan 4.420 nan 0.000 0.261 186 P C -0.931 176.403 177.300 0.056 0.000 1.183 186 P CA 0.806 63.879 63.100 -0.044 0.000 0.761 186 P CB 0.082 31.641 31.700 -0.235 0.000 0.785 187 H N 1.412 120.425 119.070 -0.096 0.000 2.932 187 H HA 0.539 5.095 4.556 -0.000 0.000 0.307 187 H C -1.518 173.724 175.328 -0.142 0.000 1.391 187 H CA -0.833 55.135 56.048 -0.134 0.000 1.130 187 H CB 1.197 30.860 29.762 -0.165 0.000 1.836 187 H HN 0.344 nan 8.280 nan 0.000 0.522 188 Q N 0.094 119.764 119.800 -0.217 0.000 2.590 188 Q HA 0.446 4.786 4.340 -0.000 0.000 0.295 188 Q C -1.662 174.255 176.000 -0.138 0.000 0.973 188 Q CA -0.797 54.905 55.803 -0.168 0.000 0.768 188 Q CB 3.200 31.878 28.738 -0.100 0.000 1.479 188 Q HN 0.384 nan 8.270 nan 0.000 0.419 189 F N 0.632 120.622 119.950 0.067 0.000 2.546 189 F HA 0.548 5.075 4.527 -0.000 0.000 0.320 189 F C -0.164 175.661 175.800 0.041 0.000 1.076 189 F CA -0.622 57.424 58.000 0.077 0.000 0.928 189 F CB 1.422 40.478 39.000 0.094 0.000 1.189 189 F HN 0.270 nan 8.300 nan 0.000 0.465 190 I N 3.004 123.727 120.570 0.255 0.000 2.388 190 I HA 0.208 4.378 4.170 -0.000 0.000 0.281 190 I C -0.699 175.546 176.117 0.214 0.000 1.046 190 I CA -0.502 60.896 61.300 0.163 0.000 1.187 190 I CB 0.797 38.849 38.000 0.087 0.000 1.351 190 I HN 0.429 nan 8.210 nan 0.000 0.472 191 N N 6.568 125.374 118.700 0.177 0.000 2.485 191 N HA 0.291 5.031 4.740 -0.000 0.000 0.243 191 N C 0.933 176.520 175.510 0.127 0.000 0.987 191 N CA -0.293 52.846 53.050 0.148 0.000 0.940 191 N CB 1.095 39.625 38.487 0.072 0.000 1.122 191 N HN 0.531 nan 8.380 nan 0.000 0.509 192 L N 2.645 123.967 121.223 0.164 0.000 2.151 192 L HA -0.284 4.056 4.340 -0.000 0.000 0.215 192 L C 2.075 178.987 176.870 0.069 0.000 1.084 192 L CA 1.548 56.462 54.840 0.123 0.000 0.764 192 L CB -0.286 41.851 42.059 0.130 0.000 0.891 192 L HN 0.627 nan 8.230 nan 0.000 0.435 193 R N -1.431 119.100 120.500 0.053 0.000 2.276 193 R HA 0.019 4.359 4.340 -0.000 0.000 0.203 193 R C 1.739 178.047 176.300 0.014 0.000 1.017 193 R CA 1.161 57.272 56.100 0.017 0.000 1.010 193 R CB -0.216 30.084 30.300 -0.001 0.000 0.900 193 R HN 0.105 nan 8.270 nan 0.000 0.469 194 S N -0.087 115.631 115.700 0.030 0.000 2.748 194 S HA 0.131 4.601 4.470 -0.000 0.000 0.241 194 S C -0.041 174.578 174.600 0.032 0.000 1.064 194 S CA 0.032 58.248 58.200 0.026 0.000 0.892 194 S CB 0.118 63.336 63.200 0.029 0.000 0.810 194 S HN 0.552 nan 8.310 nan 0.000 0.555 195 N N 1.658 120.385 118.700 0.046 0.000 2.455 195 N HA 0.289 5.029 4.740 -0.000 0.000 0.278 195 N C -1.284 174.250 175.510 0.041 0.000 1.291 195 N CA -0.657 52.417 53.050 0.040 0.000 0.780 195 N CB 0.766 39.278 38.487 0.041 0.000 1.520 195 N HN 0.172 nan 8.380 nan 0.000 0.486 196 N N -1.902 116.811 118.700 0.022 0.000 2.200 196 N HA 0.159 4.899 4.740 -0.000 0.000 0.224 196 N C -1.023 174.467 175.510 -0.034 0.000 1.179 196 N CA -0.312 52.744 53.050 0.011 0.000 0.877 196 N CB 0.161 38.652 38.487 0.007 0.000 1.072 196 N HN 0.670 nan 8.380 nan 0.000 0.519 197 S N -1.730 113.937 115.700 -0.054 0.000 2.587 197 S HA 0.824 5.294 4.470 -0.000 0.000 0.269 197 S C -1.733 172.779 174.600 -0.146 0.000 1.154 197 S CA -0.680 57.413 58.200 -0.178 0.000 0.824 197 S CB 1.232 64.291 63.200 -0.235 0.000 1.118 197 S HN 0.460 nan 8.310 nan 0.000 0.462 198 A N 0.846 123.518 122.820 -0.248 0.000 2.414 198 A HA 0.881 5.201 4.320 -0.000 0.000 0.306 198 A C -0.598 176.902 177.584 -0.139 0.000 1.054 198 A CA -0.761 51.191 52.037 -0.140 0.000 0.724 198 A CB 1.827 20.757 19.000 -0.117 0.000 1.267 198 A HN 0.924 nan 8.150 nan 0.000 0.418 199 T N 2.171 116.708 114.554 -0.028 0.000 2.881 199 T HA 0.593 4.943 4.350 -0.000 0.000 0.291 199 T C -1.170 173.509 174.700 -0.034 0.000 0.990 199 T CA -0.127 62.001 62.100 0.046 0.000 0.976 199 T CB 0.617 69.575 68.868 0.150 0.000 0.970 199 T HN 0.416 nan 8.240 nan 0.000 0.438 200 L N 3.870 125.046 121.223 -0.079 0.000 2.406 200 L HA 0.629 4.969 4.340 -0.000 0.000 0.272 200 L C -0.842 175.900 176.870 -0.213 0.000 0.980 200 L CA -0.470 54.274 54.840 -0.160 0.000 0.831 200 L CB 1.615 43.548 42.059 -0.210 0.000 1.253 200 L HN 0.570 nan 8.230 nan 0.000 0.406 201 I N 4.124 124.539 120.570 -0.259 0.000 2.330 201 I HA 0.543 4.713 4.170 -0.000 0.000 0.289 201 I C -0.242 175.626 176.117 -0.414 0.000 1.001 201 I CA -0.550 60.515 61.300 -0.392 0.000 1.193 201 I CB 1.705 39.355 38.000 -0.585 0.000 1.345 201 I HN 0.368 nan 8.210 nan 0.000 0.461 202 V N 5.862 125.507 119.914 -0.449 0.000 2.628 202 V HA 0.793 4.912 4.120 -0.000 0.000 0.306 202 V C -2.681 173.265 176.094 -0.246 0.000 1.045 202 V CA -2.020 60.021 62.300 -0.431 0.000 0.905 202 V CB 1.682 32.921 31.823 -0.973 0.000 0.997 202 V HN 0.481 nan 8.190 nan 0.000 0.436 203 P HA 0.268 nan 4.420 nan 0.000 0.281 203 P C -1.311 176.144 177.300 0.260 0.000 1.281 203 P CA -0.544 62.596 63.100 0.068 0.000 0.811 203 P CB 0.944 32.742 31.700 0.163 0.000 1.154 204 Y N 0.500 120.810 120.300 0.018 0.000 2.442 204 Y HA 0.299 4.849 4.550 -0.000 0.000 0.330 204 Y C -0.685 175.265 175.900 0.084 0.000 1.129 204 Y CA 0.376 58.503 58.100 0.045 0.000 1.365 204 Y CB 0.206 38.592 38.460 -0.122 0.000 1.233 204 Y HN -0.004 nan 8.280 nan 0.000 0.529 205 V N 7.416 127.039 119.914 -0.485 0.000 2.525 205 V HA 0.445 4.565 4.120 -0.000 0.000 0.299 205 V C -0.749 174.907 176.094 -0.730 0.000 1.034 205 V CA -0.763 61.263 62.300 -0.458 0.000 0.863 205 V CB 1.427 33.037 31.823 -0.354 0.000 0.999 205 V HN 0.894 nan 8.190 nan 0.000 0.423 206 N N 2.579 120.981 118.700 -0.495 0.000 3.322 206 N HA 0.455 5.195 4.740 -0.000 0.000 0.233 206 N C 0.098 175.540 175.510 -0.114 0.000 1.399 206 N CA 0.107 52.959 53.050 -0.330 0.000 0.894 206 N CB 1.987 40.225 38.487 -0.416 0.000 1.440 206 N HN 0.541 nan 8.380 nan 0.000 0.503 207 A N -0.164 122.628 122.820 -0.046 0.000 2.251 207 A HA 0.365 4.685 4.320 -0.000 0.000 0.209 207 A C 0.235 177.836 177.584 0.028 0.000 1.187 207 A CA 0.852 52.881 52.037 -0.012 0.000 0.823 207 A CB -0.485 18.503 19.000 -0.019 0.000 0.846 207 A HN 0.653 nan 8.150 nan 0.000 0.486 208 V N -4.793 115.161 119.914 0.067 0.000 2.876 208 V HA 0.502 4.622 4.120 -0.000 0.000 0.312 208 V C -2.095 174.102 176.094 0.171 0.000 1.085 208 V CA -1.714 60.641 62.300 0.092 0.000 0.945 208 V CB 1.782 33.654 31.823 0.080 0.000 1.017 208 V HN 0.039 nan 8.190 nan 0.000 0.428 209 P HA -0.035 nan 4.420 nan 0.000 0.218 209 P C 0.302 177.556 177.300 -0.077 0.000 1.149 209 P CA 1.357 64.496 63.100 0.066 0.000 0.817 209 P CB 0.329 32.032 31.700 0.006 0.000 0.785 210 M N -2.028 117.543 119.600 -0.049 0.000 2.622 210 M HA 0.433 4.913 4.480 -0.000 0.000 0.276 210 M C -1.180 175.094 176.300 -0.044 0.000 1.265 210 M CA -0.654 54.548 55.300 -0.163 0.000 0.850 210 M CB 2.843 35.312 32.600 -0.218 0.000 1.720 210 M HN -0.286 nan 8.290 nan 0.000 0.465 211 D N -0.315 120.038 120.400 -0.078 0.000 2.665 211 D HA 0.248 4.888 4.640 -0.000 0.000 0.287 211 D C -1.487 174.724 176.300 -0.150 0.000 1.266 211 D CA -0.182 53.783 54.000 -0.058 0.000 0.830 211 D CB 2.326 43.226 40.800 0.166 0.000 1.356 211 D HN 0.494 nan 8.370 nan 0.000 0.437 212 S N 0.775 116.404 115.700 -0.117 0.000 2.488 212 S HA 0.127 4.597 4.470 -0.000 0.000 0.278 212 S C 1.523 176.160 174.600 0.063 0.000 1.259 212 S CA -0.151 58.020 58.200 -0.049 0.000 1.061 212 S CB 0.096 63.375 63.200 0.131 0.000 0.910 212 S HN 0.364 nan 8.310 nan 0.000 0.491 213 M N 4.601 124.214 119.600 0.022 0.000 2.595 213 M HA 0.020 4.500 4.480 -0.000 0.000 0.248 213 M C 1.325 177.656 176.300 0.052 0.000 1.119 213 M CA 0.453 55.774 55.300 0.034 0.000 1.079 213 M CB -0.163 32.426 32.600 -0.018 0.000 1.472 213 M HN 0.564 nan 8.290 nan 0.000 0.501 214 V N 0.908 120.867 119.914 0.075 0.000 2.599 214 V HA -0.110 4.010 4.120 -0.000 0.000 0.245 214 V C 2.070 178.371 176.094 0.344 0.000 1.046 214 V CA 1.338 63.739 62.300 0.169 0.000 1.065 214 V CB -0.357 31.561 31.823 0.159 0.000 0.703 214 V HN 0.528 nan 8.190 nan 0.000 0.464 215 R N -0.475 120.216 120.500 0.318 0.000 2.472 215 R HA 0.222 4.562 4.340 -0.000 0.000 0.279 215 R C 0.236 176.763 176.300 0.379 0.000 0.953 215 R CA -0.166 56.168 56.100 0.389 0.000 1.088 215 R CB 0.102 30.578 30.300 0.292 0.000 1.197 215 R HN 0.487 nan 8.270 nan 0.000 0.536 216 H N 0.969 120.156 119.070 0.195 0.000 3.013 216 H HA 0.377 4.933 4.556 -0.000 0.000 0.326 216 H C -1.394 173.988 175.328 0.088 0.000 0.973 216 H CA -1.439 54.678 56.048 0.115 0.000 1.369 216 H CB 0.973 30.778 29.762 0.072 0.000 1.598 216 H HN -0.023 nan 8.280 nan 0.000 0.518 217 N N 4.706 123.475 118.700 0.115 0.000 2.439 217 N HA 0.083 4.823 4.740 -0.000 0.000 0.249 217 N C 0.672 176.044 175.510 -0.231 0.000 1.003 217 N CA -0.262 52.750 53.050 -0.064 0.000 0.942 217 N CB 0.915 39.354 38.487 -0.079 0.000 1.115 217 N HN 0.673 nan 8.380 nan 0.000 0.505 218 N N 1.063 119.561 118.700 -0.336 0.000 2.106 218 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 218 N C -0.052 175.230 175.510 -0.380 0.000 1.029 218 N CA 1.188 53.958 53.050 -0.467 0.000 0.848 218 N CB 0.173 38.428 38.487 -0.386 0.000 1.007 218 N HN 0.496 nan 8.380 nan 0.000 0.423 219 W N 0.341 121.587 121.300 -0.091 0.000 2.799 219 W HA 0.462 5.122 4.660 -0.000 0.000 0.349 219 W C -0.489 175.977 176.519 -0.089 0.000 1.100 219 W CA -0.512 56.781 57.345 -0.088 0.000 1.174 219 W CB 1.499 30.926 29.460 -0.055 0.000 1.427 219 W HN -0.367 nan 8.180 nan 0.000 0.547 220 S N 2.068 117.897 115.700 0.214 0.000 2.594 220 S HA 0.463 4.933 4.470 -0.000 0.000 0.296 220 S C -1.576 173.106 174.600 0.137 0.000 1.124 220 S CA -0.663 57.618 58.200 0.136 0.000 1.011 220 S CB 1.178 64.429 63.200 0.084 0.000 1.016 220 S HN 0.367 nan 8.310 nan 0.000 0.485 221 L N 5.029 126.376 121.223 0.207 0.000 2.257 221 L HA 0.667 5.007 4.340 -0.000 0.000 0.290 221 L C -1.147 175.939 176.870 0.360 0.000 1.044 221 L CA -0.138 54.825 54.840 0.204 0.000 0.810 221 L CB 0.692 42.847 42.059 0.161 0.000 1.193 221 L HN 0.433 nan 8.230 nan 0.000 0.425 222 V N 7.034 127.098 119.914 0.250 0.000 2.448 222 V HA 0.500 4.620 4.120 -0.000 0.000 0.295 222 V C -0.043 176.219 176.094 0.281 0.000 1.025 222 V CA -0.421 62.070 62.300 0.319 0.000 0.859 222 V CB 1.704 33.664 31.823 0.230 0.000 0.988 222 V HN 0.608 nan 8.190 nan 0.000 0.431 223 I N 6.018 126.814 120.570 0.376 0.000 2.439 223 I HA 0.471 4.641 4.170 -0.000 0.000 0.283 223 I C -1.065 175.243 176.117 0.319 0.000 1.023 223 I CA -0.379 61.113 61.300 0.320 0.000 1.100 223 I CB 1.645 39.881 38.000 0.393 0.000 1.238 223 I HN 0.324 nan 8.210 nan 0.000 0.445 224 I N 8.358 129.038 120.570 0.184 0.000 2.389 224 I HA 0.351 4.521 4.170 -0.000 0.000 0.288 224 I C -2.354 173.810 176.117 0.079 0.000 0.999 224 I CA -2.614 58.760 61.300 0.122 0.000 1.129 224 I CB 1.928 39.999 38.000 0.119 0.000 1.288 224 I HN 0.251 nan 8.210 nan 0.000 0.444 225 P HA 0.092 nan 4.420 nan 0.000 0.277 225 P C 0.905 178.302 177.300 0.162 0.000 1.354 225 P CA -0.089 63.047 63.100 0.060 0.000 0.891 225 P CB 0.933 32.673 31.700 0.067 0.000 1.058 226 V N 1.004 121.034 119.914 0.194 0.000 3.129 226 V HA 0.086 4.206 4.120 -0.000 0.000 0.259 226 V C 0.625 176.825 176.094 0.177 0.000 1.116 226 V CA 0.672 63.083 62.300 0.185 0.000 1.127 226 V CB -0.749 31.210 31.823 0.226 0.000 0.742 226 V HN 0.364 nan 8.190 nan 0.000 0.474 227 C N 1.562 121.001 119.300 0.231 0.000 2.381 227 C HA 0.461 4.921 4.460 -0.000 0.000 0.328 227 C C 0.122 175.298 174.990 0.311 0.000 1.190 227 C CA -0.935 58.210 59.018 0.212 0.000 1.369 227 C CB 0.596 28.438 27.740 0.171 0.000 2.029 227 C HN 0.673 nan 8.230 nan 0.000 0.448 228 Q N 1.956 121.898 119.800 0.236 0.000 2.304 228 Q HA 0.096 4.436 4.340 -0.000 0.000 0.301 228 Q C -0.234 175.853 176.000 0.145 0.000 1.063 228 Q CA -0.005 55.941 55.803 0.239 0.000 0.947 228 Q CB 0.504 29.322 28.738 0.132 0.000 1.201 228 Q HN 0.739 nan 8.270 nan 0.000 0.389 229 L N 4.531 125.760 121.223 0.009 0.000 2.477 229 L HA 0.094 4.434 4.340 -0.000 0.000 0.272 229 L C -0.965 175.785 176.870 -0.200 0.000 1.157 229 L CA 1.058 55.653 54.840 -0.410 0.000 0.889 229 L CB 0.586 41.965 42.059 -1.132 0.000 1.158 229 L HN 0.687 nan 8.230 nan 0.000 0.473 230 Q N 3.740 123.453 119.800 -0.145 0.000 2.379 230 Q HA 0.785 5.125 4.340 -0.000 0.000 0.278 230 Q C -1.163 174.740 176.000 -0.160 0.000 1.068 230 Q CA -0.703 55.034 55.803 -0.110 0.000 0.816 230 Q CB 2.350 31.053 28.738 -0.058 0.000 1.387 230 Q HN 0.847 nan 8.270 nan 0.000 0.413 231 S N 0.171 115.751 115.700 -0.201 0.000 2.656 231 S HA 0.311 4.780 4.470 -0.000 0.000 0.265 231 S C -1.195 173.282 174.600 -0.206 0.000 1.132 231 S CA -0.941 57.064 58.200 -0.324 0.000 0.819 231 S CB 0.690 63.373 63.200 -0.861 0.000 1.119 231 S HN 0.706 nan 8.310 nan 0.000 0.476 232 N N 0.673 119.259 118.700 -0.190 0.000 2.321 232 N HA 0.260 5.000 4.740 -0.000 0.000 0.242 232 N C -0.576 174.867 175.510 -0.111 0.000 1.141 232 N CA -0.028 52.953 53.050 -0.114 0.000 0.864 232 N CB 0.052 38.493 38.487 -0.077 0.000 1.100 232 N HN 0.538 nan 8.380 nan 0.000 0.510 233 N N 1.266 119.886 118.700 -0.135 0.000 2.639 233 N HA 0.080 4.820 4.740 -0.000 0.000 0.265 233 N C 0.773 176.266 175.510 -0.029 0.000 1.689 233 N CA -0.240 52.769 53.050 -0.067 0.000 0.813 233 N CB 0.036 38.500 38.487 -0.038 0.000 1.353 233 N HN 0.169 nan 8.380 nan 0.000 0.510 234 I N -2.056 118.490 120.570 -0.040 0.000 2.567 234 I HA -0.105 4.065 4.170 -0.000 0.000 0.257 234 I C 1.656 177.781 176.117 0.012 0.000 1.184 234 I CA 1.259 62.550 61.300 -0.015 0.000 1.451 234 I CB -0.371 37.613 38.000 -0.027 0.000 1.089 234 I HN 0.229 nan 8.210 nan 0.000 0.441 235 S N 0.759 116.466 115.700 0.010 0.000 2.419 235 S HA -0.185 4.285 4.470 -0.000 0.000 0.233 235 S C 0.964 175.580 174.600 0.028 0.000 1.016 235 S CA 0.558 58.767 58.200 0.016 0.000 0.974 235 S CB -1.123 62.083 63.200 0.009 0.000 0.786 235 S HN 0.701 nan 8.310 nan 0.000 0.492 236 N N 1.085 119.811 118.700 0.043 0.000 2.405 236 N HA 0.263 5.003 4.740 -0.000 0.000 0.260 236 N C -0.692 174.846 175.510 0.047 0.000 1.152 236 N CA -0.392 52.687 53.050 0.048 0.000 0.948 236 N CB 0.183 38.714 38.487 0.073 0.000 1.111 236 N HN 0.319 nan 8.380 nan 0.000 0.485 237 I N 3.225 123.815 120.570 0.033 0.000 2.648 237 I HA -0.024 4.146 4.170 -0.000 0.000 0.284 237 I C -0.078 176.054 176.117 0.025 0.000 1.153 237 I CA -0.250 61.073 61.300 0.037 0.000 1.426 237 I CB 0.856 38.880 38.000 0.040 0.000 1.381 237 I HN 0.237 nan 8.210 nan 0.000 0.571 238 V N 8.471 128.406 119.914 0.035 0.000 2.275 238 V HA 0.281 4.401 4.120 -0.000 0.000 0.272 238 V C -2.171 173.988 176.094 0.108 0.000 1.028 238 V CA -1.494 60.824 62.300 0.031 0.000 0.810 238 V CB 0.816 32.621 31.823 -0.030 0.000 1.043 238 V HN 0.594 nan 8.190 nan 0.000 0.453 239 P HA 0.528 nan 4.420 nan 0.000 0.278 239 P C -0.652 176.656 177.300 0.014 0.000 1.266 239 P CA -0.491 62.633 63.100 0.041 0.000 0.807 239 P CB 1.194 32.897 31.700 0.005 0.000 1.094 240 I N 0.190 120.705 120.570 -0.092 0.000 2.466 240 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 240 I C -0.406 175.598 176.117 -0.188 0.000 1.026 240 I CA -0.256 60.938 61.300 -0.177 0.000 1.078 240 I CB 2.073 39.838 38.000 -0.391 0.000 1.249 240 I HN 0.126 nan 8.210 nan 0.000 0.429 241 T N 5.317 119.767 114.554 -0.174 0.000 2.841 241 T HA 0.554 4.904 4.350 -0.000 0.000 0.283 241 T C -0.489 174.065 174.700 -0.244 0.000 1.000 241 T CA -0.499 61.495 62.100 -0.176 0.000 0.977 241 T CB 2.295 71.091 68.868 -0.120 0.000 0.979 241 T HN 0.151 nan 8.240 nan 0.000 0.446 242 V N 2.740 122.472 119.914 -0.303 0.000 2.448 242 V HA 0.593 4.713 4.120 -0.000 0.000 0.295 242 V C -0.249 175.695 176.094 -0.250 0.000 1.025 242 V CA -0.657 61.418 62.300 -0.375 0.000 0.859 242 V CB 1.902 33.297 31.823 -0.714 0.000 0.988 242 V HN 0.957 nan 8.190 nan 0.000 0.431 243 S N 5.755 121.360 115.700 -0.159 0.000 2.552 243 S HA 0.725 5.195 4.470 -0.000 0.000 0.314 243 S C -0.592 174.089 174.600 0.134 0.000 1.099 243 S CA -0.384 57.797 58.200 -0.031 0.000 1.070 243 S CB 1.131 64.239 63.200 -0.154 0.000 0.998 243 S HN 0.538 nan 8.310 nan 0.000 0.474 244 I N 2.157 122.826 120.570 0.165 0.000 2.465 244 I HA 0.474 4.644 4.170 -0.000 0.000 0.291 244 I C -0.190 175.960 176.117 0.054 0.000 1.014 244 I CA -0.491 60.867 61.300 0.097 0.000 1.093 244 I CB 2.128 40.062 38.000 -0.110 0.000 1.267 244 I HN 0.510 nan 8.210 nan 0.000 0.431 245 S N 7.280 122.863 115.700 -0.194 0.000 2.530 245 S HA 0.568 5.038 4.470 -0.000 0.000 0.322 245 S C -2.594 171.830 174.600 -0.293 0.000 1.085 245 S CA -1.561 56.350 58.200 -0.481 0.000 1.096 245 S CB 1.267 63.731 63.200 -1.227 0.000 0.988 245 S HN 0.192 nan 8.310 nan 0.000 0.466 246 P HA 0.286 nan 4.420 nan 0.000 0.271 246 P C -0.849 176.267 177.300 -0.307 0.000 1.233 246 P CA -0.029 62.892 63.100 -0.299 0.000 0.789 246 P CB 0.406 31.843 31.700 -0.438 0.000 0.951 247 M N 0.667 120.052 119.600 -0.358 0.000 2.271 247 M HA 0.238 4.718 4.480 -0.000 0.000 0.285 247 M C -0.492 175.596 176.300 -0.354 0.000 1.059 247 M CA -0.458 54.648 55.300 -0.323 0.000 0.940 247 M CB 1.661 34.039 32.600 -0.370 0.000 1.636 247 M HN 0.378 nan 8.290 nan 0.000 0.460 248 C N 1.860 120.942 119.300 -0.363 0.000 4.356 248 C HA -0.139 4.321 4.460 -0.000 0.000 0.296 248 C C 1.052 175.855 174.990 -0.311 0.000 1.424 248 C CA 0.386 59.001 59.018 -0.671 0.000 2.000 248 C CB -3.090 24.072 27.740 -0.964 0.000 1.262 248 C HN 0.971 nan 8.230 nan 0.000 0.789 249 A N 1.085 123.850 122.820 -0.090 0.000 2.520 249 A HA 0.464 4.784 4.320 -0.000 0.000 0.245 249 A C 0.434 177.977 177.584 -0.068 0.000 1.072 249 A CA 0.905 52.905 52.037 -0.062 0.000 0.761 249 A CB 0.279 19.458 19.000 0.299 0.000 1.004 249 A HN 0.881 nan 8.150 nan 0.000 0.499 250 E N 1.592 121.508 120.200 -0.473 0.000 2.343 250 E HA 0.717 5.067 4.350 -0.000 0.000 0.278 250 E C -1.759 174.345 176.600 -0.827 0.000 0.910 250 E CA -0.667 55.520 56.400 -0.356 0.000 0.757 250 E CB 1.378 31.020 29.700 -0.096 0.000 1.218 250 E HN 0.355 nan 8.360 nan 0.000 0.435 251 F N 0.626 120.416 119.950 -0.268 0.000 2.588 251 F HA 0.698 5.225 4.527 -0.000 0.000 0.314 251 F C 0.082 175.683 175.800 -0.331 0.000 1.069 251 F CA -0.895 56.860 58.000 -0.408 0.000 0.931 251 F CB 2.493 41.007 39.000 -0.810 0.000 1.260 251 F HN 0.528 nan 8.300 nan 0.000 0.465 252 S N 0.011 115.722 115.700 0.018 0.000 2.564 252 S HA 0.647 5.117 4.470 -0.000 0.000 0.274 252 S C -0.297 174.472 174.600 0.282 0.000 1.124 252 S CA -0.024 58.253 58.200 0.129 0.000 0.869 252 S CB 1.618 64.838 63.200 0.033 0.000 1.105 252 S HN 1.807 nan 8.310 nan 0.000 0.472 253 G N 1.352 110.324 108.800 0.287 0.000 2.452 253 G HA2 0.180 4.140 3.960 -0.000 0.000 0.275 253 G HA3 0.180 4.140 3.960 -0.000 0.000 0.275 253 G C 0.239 175.293 174.900 0.257 0.000 1.131 253 G CA -0.012 45.259 45.100 0.286 0.000 1.031 253 G HN 1.391 nan 8.290 nan 0.000 0.511 254 A N 0.377 123.308 122.820 0.185 0.000 2.445 254 A HA 0.910 5.229 4.320 -0.000 0.000 0.242 254 A C 0.935 178.511 177.584 -0.013 0.000 1.075 254 A CA 1.181 53.177 52.037 -0.068 0.000 0.777 254 A CB 0.432 19.380 19.000 -0.087 0.000 1.013 254 A HN 1.839 nan 8.150 nan 0.000 0.493 255 R N 0.081 120.565 120.500 -0.026 0.000 3.574 255 R HA 0.664 5.004 4.340 -0.000 0.000 0.259 255 R C -0.060 176.291 176.300 0.086 0.000 0.963 255 R CA -0.390 55.727 56.100 0.028 0.000 0.804 255 R CB 0.106 30.423 30.300 0.028 0.000 1.680 255 R HN 1.116 nan 8.270 nan 0.000 0.407 256 A N 1.067 123.921 122.820 0.057 0.000 2.327 256 A HA 0.313 4.633 4.320 -0.000 0.000 0.255 256 A C -0.402 177.137 177.584 -0.075 0.000 1.099 256 A CA -0.157 51.910 52.037 0.050 0.000 0.801 256 A CB 0.177 19.177 19.000 0.001 0.000 1.062 256 A HN 0.539 nan 8.150 nan 0.000 0.496 257 K N 0.535 120.738 120.400 -0.329 0.000 2.297 257 K HA 0.266 4.586 4.320 -0.000 0.000 0.286 257 K C -0.532 175.915 176.600 -0.255 0.000 1.053 257 K CA -0.098 55.808 56.287 -0.634 0.000 0.940 257 K CB 0.276 32.114 32.500 -1.104 0.000 1.019 257 K HN 0.666 nan 8.250 nan 0.000 0.475 258 T N 2.946 117.448 114.554 -0.088 0.000 2.916 258 T HA 0.116 4.466 4.350 -0.000 0.000 0.303 258 T C -0.404 174.259 174.700 -0.062 0.000 1.025 258 T CA -0.408 61.702 62.100 0.017 0.000 1.142 258 T CB 0.780 69.762 68.868 0.191 0.000 0.947 258 T HN 0.279 nan 8.240 nan 0.000 0.544 259 V N 4.667 124.525 119.914 -0.093 0.000 2.409 259 V HA 0.317 4.437 4.120 -0.000 0.000 0.291 259 V C 0.132 176.161 176.094 -0.109 0.000 1.020 259 V CA -0.831 61.375 62.300 -0.157 0.000 0.848 259 V CB 1.652 33.391 31.823 -0.140 0.000 0.990 259 V HN 0.687 nan 8.190 nan 0.000 0.430 260 V N 5.642 125.483 119.914 -0.122 0.000 2.509 260 V HA 0.549 4.669 4.120 -0.000 0.000 0.284 260 V C 0.138 176.177 176.094 -0.091 0.000 1.047 260 V CA 0.093 62.346 62.300 -0.079 0.000 0.952 260 V CB 0.652 32.485 31.823 0.016 0.000 0.988 260 V HN 1.108 nan 8.190 nan 0.000 0.469 261 Q N 0.000 119.733 119.800 -0.112 0.000 2.315 261 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 261 Q CA 0.000 55.747 55.803 -0.093 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