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 2jb4_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVSKANVPKI DVSPLFGDDQ AAKMRVAQQI DAASRDTGFF YAVNHGINVQ DATA SEQUENCE RLSQKTKEFH MSITPEEKWD LAIRAYNKEH QDQVRAGYYL SIPGKKAVES DATA SEQUENCE FCYLNPNFTP DHPRIQAKTP THEVNVWPDE TKHPGFQDFA EQYYWDVFGL DATA SEQUENCE SSALLKGYAL ALGKEENFFA RHFKPDDTLA SVVLIRYPYL DPYPEAAIKT DATA SEQUENCE AADGTKLSFE WHEDVSLITV LYQSNVQNLQ VETAAGYQDI EADDTGYLIN DATA SEQUENCE CGSYMAHLTN NYYKAPIHRV KWVNAERQSL PFFVNLGYDS VIDPFDPREP DATA SEQUENCE NGKSDREPLS YGDYLQNGLV SLINKNGQT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.609 174.600 0.015 0.000 1.055 3 S CA 0.000 58.206 58.200 0.010 0.000 1.107 3 S CB 0.000 63.204 63.200 0.007 0.000 0.593 4 V N 2.046 121.970 119.914 0.017 0.000 2.481 4 V HA 0.547 4.668 4.120 0.001 0.000 0.286 4 V C 0.668 176.773 176.094 0.020 0.000 1.042 4 V CA -0.390 61.926 62.300 0.026 0.000 0.928 4 V CB 1.612 33.454 31.823 0.031 0.000 0.986 4 V HN 0.976 nan 8.190 nan 0.000 0.462 5 S N 3.418 119.131 115.700 0.021 0.000 2.579 5 S HA 0.180 4.650 4.470 0.001 0.000 0.275 5 S C 0.135 174.743 174.600 0.013 0.000 1.345 5 S CA -0.311 57.898 58.200 0.015 0.000 1.031 5 S CB 0.391 63.598 63.200 0.013 0.000 0.892 5 S HN 0.723 nan 8.310 nan 0.000 0.529 6 K N 1.592 121.997 120.400 0.009 0.000 2.297 6 K HA 0.430 4.751 4.320 0.001 0.000 0.286 6 K C -0.049 176.556 176.600 0.008 0.000 1.053 6 K CA -0.559 55.733 56.287 0.007 0.000 0.940 6 K CB 0.416 32.921 32.500 0.008 0.000 1.019 6 K HN 0.638 nan 8.250 nan 0.000 0.475 7 A N 4.333 127.154 122.820 0.002 0.000 2.425 7 A HA 0.110 4.431 4.320 0.001 0.000 0.249 7 A C -0.394 177.202 177.584 0.021 0.000 1.084 7 A CA -0.526 51.512 52.037 0.003 0.000 0.781 7 A CB 0.115 19.099 19.000 -0.026 0.000 1.019 7 A HN 0.864 nan 8.150 nan 0.000 0.490 8 N N 1.253 119.971 118.700 0.030 0.000 2.406 8 N HA 0.283 5.024 4.740 0.001 0.000 0.265 8 N C -1.036 174.517 175.510 0.072 0.000 1.203 8 N CA 0.226 53.303 53.050 0.045 0.000 0.945 8 N CB 0.921 39.429 38.487 0.035 0.000 1.165 8 N HN 0.288 nan 8.380 nan 0.000 0.485 9 V N 5.255 125.228 119.914 0.097 0.000 2.340 9 V HA 0.279 4.400 4.120 0.001 0.000 0.277 9 V C -2.005 174.206 176.094 0.195 0.000 1.017 9 V CA -1.460 60.928 62.300 0.146 0.000 0.820 9 V CB 1.554 33.450 31.823 0.122 0.000 1.028 9 V HN 0.458 nan 8.190 nan 0.000 0.436 10 P HA 0.304 nan 4.420 nan 0.000 0.274 10 P C -0.689 176.756 177.300 0.243 0.000 1.231 10 P CA -0.469 62.727 63.100 0.160 0.000 0.790 10 P CB 1.138 32.889 31.700 0.086 0.000 0.951 11 K N 2.080 122.600 120.400 0.201 0.000 2.248 11 K HA 0.477 4.797 4.320 0.001 0.000 0.281 11 K C -0.159 176.543 176.600 0.169 0.000 1.054 11 K CA -0.351 56.073 56.287 0.229 0.000 0.903 11 K CB 0.532 33.123 32.500 0.153 0.000 1.077 11 K HN 0.423 nan 8.250 nan 0.000 0.474 12 I N 2.315 123.012 120.570 0.212 0.000 2.389 12 I HA 0.063 4.234 4.170 0.001 0.000 0.288 12 I C -0.249 175.959 176.117 0.150 0.000 0.999 12 I CA -0.908 60.456 61.300 0.105 0.000 1.129 12 I CB 1.534 39.506 38.000 -0.047 0.000 1.288 12 I HN 0.538 nan 8.210 nan 0.000 0.444 13 D N 6.422 126.882 120.400 0.101 0.000 2.342 13 D HA 0.049 4.689 4.640 0.001 0.000 0.260 13 D C 0.913 177.283 176.300 0.116 0.000 1.278 13 D CA -0.102 53.965 54.000 0.111 0.000 0.910 13 D CB 1.393 42.237 40.800 0.074 0.000 1.079 13 D HN 0.398 nan 8.370 nan 0.000 0.496 14 V N 1.822 121.844 119.914 0.181 0.000 3.649 14 V HA -0.012 4.109 4.120 0.001 0.000 0.275 14 V C 1.922 178.162 176.094 0.244 0.000 1.281 14 V CA 0.794 63.205 62.300 0.185 0.000 1.143 14 V CB -0.660 31.302 31.823 0.232 0.000 0.892 14 V HN 0.495 nan 8.190 nan 0.000 0.441 15 S N 1.510 117.364 115.700 0.258 0.000 2.402 15 S HA -0.070 4.401 4.470 0.001 0.000 0.233 15 S C -0.015 174.756 174.600 0.285 0.000 1.030 15 S CA 1.626 60.020 58.200 0.323 0.000 1.003 15 S CB -1.952 61.345 63.200 0.162 0.000 0.813 15 S HN 0.588 nan 8.310 nan 0.000 0.477 16 P HA 0.058 nan 4.420 nan 0.000 0.222 16 P C 1.180 178.535 177.300 0.092 0.000 1.147 16 P CA 0.700 63.867 63.100 0.112 0.000 0.790 16 P CB -0.243 31.494 31.700 0.062 0.000 0.780 17 L N -2.956 118.296 121.223 0.048 0.000 2.456 17 L HA -0.048 4.293 4.340 0.001 0.000 0.224 17 L C 1.514 178.284 176.870 -0.166 0.000 1.148 17 L CA 0.878 55.667 54.840 -0.085 0.000 0.825 17 L CB -0.722 41.228 42.059 -0.182 0.000 0.937 17 L HN -0.047 nan 8.230 nan 0.000 0.450 18 F N -0.341 119.645 119.950 0.060 0.000 2.789 18 F HA 0.189 4.718 4.527 0.004 0.000 0.300 18 F C 1.660 177.490 175.800 0.050 0.000 1.132 18 F CA 0.016 58.051 58.000 0.059 0.000 1.404 18 F CB -0.122 38.914 39.000 0.060 0.000 1.114 18 F HN -0.043 nan 8.300 nan 0.000 0.584 19 G N -0.812 108.097 108.800 0.182 0.000 2.971 19 G HA2 0.420 4.381 3.960 0.001 0.000 0.235 19 G HA3 0.420 4.381 3.960 0.001 0.000 0.235 19 G C -0.281 174.666 174.900 0.079 0.000 1.351 19 G CA 0.230 45.403 45.100 0.122 0.000 1.039 19 G HN 0.021 nan 8.290 nan 0.000 0.563 20 D N -1.084 119.353 120.400 0.061 0.000 2.501 20 D HA 0.284 4.925 4.640 0.001 0.000 0.224 20 D C 0.044 176.365 176.300 0.035 0.000 1.202 20 D CA -0.134 53.893 54.000 0.045 0.000 0.829 20 D CB 0.430 41.254 40.800 0.040 0.000 1.023 20 D HN 0.281 nan 8.370 nan 0.000 0.499 21 D N 0.857 121.280 120.400 0.037 0.000 2.456 21 D HA 0.096 4.736 4.640 0.001 0.000 0.219 21 D C 1.297 177.611 176.300 0.024 0.000 1.126 21 D CA -0.240 53.777 54.000 0.028 0.000 0.890 21 D CB 1.309 42.127 40.800 0.030 0.000 1.025 21 D HN 0.090 nan 8.370 nan 0.000 0.511 22 Q N 2.664 122.476 119.800 0.018 0.000 2.119 22 Q HA -0.082 4.259 4.340 0.001 0.000 0.201 22 Q C 1.817 177.823 176.000 0.010 0.000 0.972 22 Q CA 1.184 56.996 55.803 0.014 0.000 0.847 22 Q CB -0.439 28.306 28.738 0.012 0.000 0.903 22 Q HN 0.616 nan 8.270 nan 0.000 0.433 23 A N 1.414 124.239 122.820 0.009 0.000 1.902 23 A HA -0.072 4.248 4.320 0.001 0.000 0.217 23 A C 2.377 179.964 177.584 0.005 0.000 1.181 23 A CA 1.950 53.990 52.037 0.005 0.000 0.623 23 A CB -0.709 18.294 19.000 0.005 0.000 0.818 23 A HN 0.362 nan 8.150 nan 0.000 0.443 24 A N -0.132 122.694 122.820 0.010 0.000 1.902 24 A HA -0.176 4.145 4.320 0.001 0.000 0.217 24 A C 2.105 179.694 177.584 0.008 0.000 1.181 24 A CA 1.827 53.871 52.037 0.012 0.000 0.623 24 A CB -0.436 18.577 19.000 0.021 0.000 0.818 24 A HN 0.555 nan 8.150 nan 0.000 0.443 25 K N -0.980 119.426 120.400 0.010 0.000 2.097 25 K HA -0.084 4.237 4.320 0.001 0.000 0.206 25 K C 2.019 178.615 176.600 -0.008 0.000 1.049 25 K CA 1.412 57.700 56.287 0.002 0.000 0.933 25 K CB -0.259 32.246 32.500 0.008 0.000 0.717 25 K HN 0.367 nan 8.250 nan 0.000 0.442 26 M N 0.565 120.162 119.600 -0.004 0.000 2.159 26 M HA -0.128 4.352 4.480 0.001 0.000 0.263 26 M C 1.895 178.184 176.300 -0.018 0.000 1.063 26 M CA 1.574 56.869 55.300 -0.009 0.000 1.110 26 M CB -0.755 31.842 32.600 -0.004 0.000 1.374 26 M HN 0.116 nan 8.290 nan 0.000 0.411 27 R N -0.578 119.912 120.500 -0.017 0.000 2.115 27 R HA -0.043 4.297 4.340 0.001 0.000 0.230 27 R C 2.231 178.504 176.300 -0.045 0.000 1.111 27 R CA 0.847 56.933 56.100 -0.024 0.000 0.976 27 R CB -0.350 29.941 30.300 -0.015 0.000 0.870 27 R HN 0.209 nan 8.270 nan 0.000 0.445 28 V N 0.979 120.865 119.914 -0.047 0.000 2.358 28 V HA -0.213 3.908 4.120 0.001 0.000 0.246 28 V C 2.461 178.474 176.094 -0.135 0.000 1.047 28 V CA 1.918 64.168 62.300 -0.083 0.000 1.035 28 V CB -0.673 31.115 31.823 -0.059 0.000 0.658 28 V HN 0.368 nan 8.190 nan 0.000 0.452 29 A N -0.550 122.214 122.820 -0.094 0.000 1.940 29 A HA -0.303 4.017 4.320 0.001 0.000 0.219 29 A C 2.261 179.787 177.584 -0.098 0.000 1.176 29 A CA 2.055 54.035 52.037 -0.096 0.000 0.631 29 A CB -0.578 18.407 19.000 -0.025 0.000 0.814 29 A HN 0.511 nan 8.150 nan 0.000 0.446 30 Q N -0.147 119.611 119.800 -0.069 0.000 2.124 30 Q HA -0.233 4.107 4.340 0.001 0.000 0.202 30 Q C 2.066 177.999 176.000 -0.112 0.000 0.977 30 Q CA 2.153 57.922 55.803 -0.057 0.000 0.850 30 Q CB -0.285 28.431 28.738 -0.036 0.000 0.901 30 Q HN 0.832 nan 8.270 nan 0.000 0.429 31 Q N -0.237 119.469 119.800 -0.158 0.000 2.119 31 Q HA -0.071 4.270 4.340 0.001 0.000 0.201 31 Q C 2.282 178.063 176.000 -0.366 0.000 0.972 31 Q CA 1.223 56.897 55.803 -0.215 0.000 0.847 31 Q CB -0.014 28.601 28.738 -0.204 0.000 0.903 31 Q HN 0.409 nan 8.270 nan 0.000 0.433 32 I N 0.841 121.122 120.570 -0.482 0.000 2.179 32 I HA -0.280 3.890 4.170 0.001 0.000 0.242 32 I C 2.059 177.880 176.117 -0.493 0.000 1.088 32 I CA 1.401 62.282 61.300 -0.700 0.000 1.357 32 I CB -0.270 37.265 38.000 -0.775 0.000 1.051 32 I HN 0.232 nan 8.210 nan 0.000 0.409 33 D N 1.031 121.269 120.400 -0.270 0.000 2.106 33 D HA -0.227 4.414 4.640 0.001 0.000 0.191 33 D C 2.174 178.358 176.300 -0.193 0.000 0.997 33 D CA 1.828 55.752 54.000 -0.127 0.000 0.834 33 D CB 0.032 40.888 40.800 0.093 0.000 0.956 33 D HN 0.305 nan 8.370 nan 0.000 0.448 34 A N 0.308 123.037 122.820 -0.152 0.000 1.902 34 A HA 0.025 4.345 4.320 0.001 0.000 0.217 34 A C 2.375 179.872 177.584 -0.145 0.000 1.181 34 A CA 2.283 54.249 52.037 -0.118 0.000 0.623 34 A CB -1.118 17.831 19.000 -0.085 0.000 0.818 34 A HN 0.360 nan 8.150 nan 0.000 0.443 35 A N -0.697 122.011 122.820 -0.188 0.000 1.930 35 A HA -0.023 4.298 4.320 0.001 0.000 0.217 35 A C 2.381 179.880 177.584 -0.142 0.000 1.175 35 A CA 1.918 53.886 52.037 -0.116 0.000 0.627 35 A CB -0.711 18.238 19.000 -0.085 0.000 0.815 35 A HN 0.447 nan 8.150 nan 0.000 0.443 36 S N -0.539 114.974 115.700 -0.311 0.000 2.428 36 S HA -0.071 4.400 4.470 0.001 0.000 0.230 36 S C 1.880 176.274 174.600 -0.344 0.000 1.014 36 S CA 1.119 59.050 58.200 -0.448 0.000 0.957 36 S CB -0.181 62.336 63.200 -1.139 0.000 0.784 36 S HN 0.616 nan 8.310 nan 0.000 0.499 37 R N 0.409 120.744 120.500 -0.276 0.000 2.276 37 R HA 0.148 4.489 4.340 0.001 0.000 0.196 37 R C 1.265 177.503 176.300 -0.103 0.000 0.961 37 R CA 0.580 56.570 56.100 -0.184 0.000 1.024 37 R CB 0.090 30.288 30.300 -0.169 0.000 0.940 37 R HN 0.296 nan 8.270 nan 0.000 0.480 38 D N -0.580 119.770 120.400 -0.083 0.000 2.825 38 D HA -0.049 4.591 4.640 0.001 0.000 0.249 38 D C 1.613 177.905 176.300 -0.013 0.000 1.286 38 D CA 1.321 55.299 54.000 -0.037 0.000 1.168 38 D CB -0.158 40.628 40.800 -0.024 0.000 0.926 38 D HN -0.040 nan 8.370 nan 0.000 0.216 39 T N -3.106 111.464 114.554 0.026 0.000 3.067 39 T HA 0.293 4.644 4.350 0.001 0.000 0.261 39 T C 1.559 176.325 174.700 0.110 0.000 1.110 39 T CA 1.119 63.267 62.100 0.080 0.000 1.113 39 T CB 0.099 69.044 68.868 0.128 0.000 0.917 39 T HN 0.599 nan 8.240 nan 0.000 0.499 40 G N 0.409 109.224 108.800 0.026 0.000 2.176 40 G HA2 -0.137 3.823 3.960 0.001 0.000 0.232 40 G HA3 -0.137 3.823 3.960 0.001 0.000 0.232 40 G C -0.146 174.606 174.900 -0.247 0.000 0.986 40 G CA -0.146 44.888 45.100 -0.110 0.000 0.643 40 G HN 0.553 nan 8.290 nan 0.000 0.522 41 F N 0.144 120.075 119.950 -0.032 0.000 2.546 41 F HA 0.815 5.342 4.527 0.001 0.000 0.320 41 F C 0.165 175.994 175.800 0.048 0.000 1.076 41 F CA -1.096 56.855 58.000 -0.083 0.000 0.928 41 F CB 1.823 40.725 39.000 -0.163 0.000 1.189 41 F HN 0.232 nan 8.300 nan 0.000 0.465 42 F N -0.172 119.788 119.950 0.016 0.000 2.645 42 F HA 0.646 5.173 4.527 0.001 0.000 0.310 42 F C -2.194 173.564 175.800 -0.070 0.000 1.102 42 F CA -1.791 56.206 58.000 -0.005 0.000 0.952 42 F CB 0.883 39.877 39.000 -0.009 0.000 1.326 42 F HN 0.271 nan 8.300 nan 0.000 0.456 43 Y N 1.928 122.376 120.300 0.247 0.000 2.327 43 Y HA 0.637 5.188 4.550 0.001 0.000 0.336 43 Y C 0.419 176.517 175.900 0.330 0.000 1.035 43 Y CA -0.595 57.608 58.100 0.172 0.000 1.165 43 Y CB 1.536 40.082 38.460 0.144 0.000 1.181 43 Y HN 0.946 nan 8.280 nan 0.000 0.494 44 A N 4.386 127.466 122.820 0.434 0.000 2.354 44 A HA 0.605 4.925 4.320 0.001 0.000 0.281 44 A C -0.355 177.542 177.584 0.521 0.000 1.174 44 A CA -0.426 51.901 52.037 0.484 0.000 0.828 44 A CB -0.385 18.855 19.000 0.400 0.000 1.099 44 A HN 0.672 nan 8.150 nan 0.000 0.516 45 V N 0.710 120.865 119.914 0.401 0.000 3.046 45 V HA 0.628 4.749 4.120 0.001 0.000 0.316 45 V C 0.171 176.369 176.094 0.173 0.000 1.104 45 V CA -1.014 61.462 62.300 0.293 0.000 1.006 45 V CB 1.530 33.460 31.823 0.179 0.000 1.058 45 V HN 0.927 nan 8.190 nan 0.000 0.440 46 N N 1.000 119.688 118.700 -0.021 0.000 2.740 46 N HA -0.228 4.513 4.740 0.001 0.000 0.248 46 N C 0.558 176.068 175.510 0.001 0.000 1.062 46 N CA 1.422 54.439 53.050 -0.056 0.000 0.704 46 N CB -1.443 37.060 38.487 0.027 0.000 0.968 46 N HN 1.249 nan 8.380 nan 0.000 0.547 47 H N -2.474 116.711 119.070 0.191 0.000 2.551 47 H HA 0.369 4.925 4.556 0.001 0.000 0.266 47 H C 1.713 177.080 175.328 0.065 0.000 0.964 47 H CA 1.082 57.266 56.048 0.226 0.000 1.180 47 H CB -0.026 29.919 29.762 0.305 0.000 1.408 47 H HN 0.341 nan 8.280 nan 0.000 0.563 48 G N 0.452 109.238 108.800 -0.024 0.000 2.179 48 G HA2 -0.295 3.666 3.960 0.001 0.000 0.260 48 G HA3 -0.295 3.666 3.960 0.001 0.000 0.260 48 G C 0.142 175.138 174.900 0.159 0.000 0.977 48 G CA 0.337 45.427 45.100 -0.017 0.000 0.641 48 G HN 0.457 nan 8.290 nan 0.000 0.533 49 I N 0.862 121.728 120.570 0.494 0.000 2.396 49 I HA 0.214 4.384 4.170 0.001 0.000 0.292 49 I C 0.355 176.696 176.117 0.373 0.000 0.999 49 I CA -0.882 60.661 61.300 0.405 0.000 1.310 49 I CB 1.275 39.540 38.000 0.442 0.000 1.404 49 I HN 0.034 nan 8.210 nan 0.000 0.496 50 N N 5.753 124.603 118.700 0.250 0.000 2.605 50 N HA 0.038 4.779 4.740 0.001 0.000 0.258 50 N C 0.759 176.360 175.510 0.153 0.000 1.156 50 N CA -0.188 52.972 53.050 0.183 0.000 1.008 50 N CB 0.756 39.330 38.487 0.145 0.000 1.354 50 N HN 0.536 nan 8.380 nan 0.000 0.509 51 V N 0.918 120.910 119.914 0.130 0.000 2.719 51 V HA -0.070 4.051 4.120 0.001 0.000 0.252 51 V C 2.116 178.106 176.094 -0.173 0.000 1.065 51 V CA 0.930 63.184 62.300 -0.078 0.000 1.086 51 V CB -0.463 31.314 31.823 -0.076 0.000 0.700 51 V HN 0.476 nan 8.190 nan 0.000 0.467 52 Q N 1.547 121.329 119.800 -0.031 0.000 2.124 52 Q HA -0.232 4.108 4.340 0.001 0.000 0.202 52 Q C 2.465 178.423 176.000 -0.070 0.000 0.977 52 Q CA 2.344 58.127 55.803 -0.035 0.000 0.850 52 Q CB -0.219 28.526 28.738 0.011 0.000 0.901 52 Q HN 0.752 nan 8.270 nan 0.000 0.429 53 R N -0.092 120.384 120.500 -0.039 0.000 2.090 53 R HA -0.113 4.228 4.340 0.001 0.000 0.228 53 R C 2.518 178.720 176.300 -0.165 0.000 1.110 53 R CA 0.957 57.013 56.100 -0.074 0.000 0.973 53 R CB -0.309 30.001 30.300 0.017 0.000 0.869 53 R HN 0.270 nan 8.270 nan 0.000 0.440 54 L N 0.470 121.657 121.223 -0.060 0.000 1.990 54 L HA -0.205 4.135 4.340 0.001 0.000 0.213 54 L C 2.270 178.995 176.870 -0.241 0.000 1.072 54 L CA 2.458 57.235 54.840 -0.105 0.000 0.755 54 L CB -0.945 40.930 42.059 -0.306 0.000 0.889 54 L HN 0.194 nan 8.230 nan 0.000 0.432 55 S N -1.598 113.926 115.700 -0.294 0.000 2.383 55 S HA -0.246 4.225 4.470 0.001 0.000 0.227 55 S C 2.021 176.571 174.600 -0.084 0.000 1.026 55 S CA 1.363 59.459 58.200 -0.174 0.000 0.981 55 S CB -0.343 62.787 63.200 -0.117 0.000 0.818 55 S HN 0.684 nan 8.310 nan 0.000 0.472 56 Q N 1.260 120.991 119.800 -0.114 0.000 2.046 56 Q HA -0.021 4.320 4.340 0.001 0.000 0.200 56 Q C 2.033 177.954 176.000 -0.131 0.000 0.975 56 Q CA 1.664 57.408 55.803 -0.098 0.000 0.836 56 Q CB -0.214 28.461 28.738 -0.105 0.000 0.896 56 Q HN 0.293 nan 8.270 nan 0.000 0.428 57 K N -0.581 119.655 120.400 -0.273 0.000 2.097 57 K HA -0.033 4.288 4.320 0.001 0.000 0.205 57 K C 2.146 178.707 176.600 -0.066 0.000 1.050 57 K CA 1.610 57.715 56.287 -0.304 0.000 0.938 57 K CB -0.623 31.328 32.500 -0.915 0.000 0.718 57 K HN 0.282 nan 8.250 nan 0.000 0.442 58 T N 1.572 116.102 114.554 -0.041 0.000 2.777 58 T HA -0.125 4.225 4.350 0.001 0.000 0.266 58 T C 1.914 176.625 174.700 0.018 0.000 1.040 58 T CA 1.364 63.482 62.100 0.030 0.000 1.141 58 T CB 0.002 68.887 68.868 0.029 0.000 0.868 58 T HN 0.295 nan 8.240 nan 0.000 0.444 59 K N 1.113 121.549 120.400 0.059 0.000 2.057 59 K HA -0.159 4.162 4.320 0.001 0.000 0.207 59 K C 2.160 178.802 176.600 0.069 0.000 1.049 59 K CA 1.520 57.870 56.287 0.104 0.000 0.931 59 K CB -0.062 32.483 32.500 0.075 0.000 0.714 59 K HN 0.401 nan 8.250 nan 0.000 0.440 60 E N -0.269 119.953 120.200 0.036 0.000 2.085 60 E HA -0.210 4.141 4.350 0.001 0.000 0.194 60 E C 1.827 178.460 176.600 0.055 0.000 0.994 60 E CA 1.388 57.807 56.400 0.031 0.000 0.801 60 E CB -0.228 29.483 29.700 0.018 0.000 0.743 60 E HN 0.327 nan 8.360 nan 0.000 0.453 61 F N 1.115 120.987 119.950 -0.130 0.000 2.075 61 F HA -0.180 4.346 4.527 -0.000 0.000 0.297 61 F C 2.034 177.757 175.800 -0.129 0.000 1.113 61 F CA 1.954 59.785 58.000 -0.283 0.000 1.218 61 F CB -0.504 38.053 39.000 -0.737 0.000 0.984 61 F HN 0.026 nan 8.300 nan 0.000 0.472 62 H N -1.104 117.843 119.070 -0.204 0.000 2.387 62 H HA -0.148 4.409 4.556 0.002 0.000 0.299 62 H C 1.904 177.105 175.328 -0.211 0.000 1.090 62 H CA 1.410 57.302 56.048 -0.261 0.000 1.332 62 H CB 0.034 29.789 29.762 -0.011 0.000 1.386 62 H HN 0.204 nan 8.280 nan 0.000 0.516 63 M N -0.084 119.521 119.600 0.008 0.000 2.558 63 M HA -0.003 4.477 4.480 0.001 0.000 0.255 63 M C 1.982 178.245 176.300 -0.062 0.000 1.113 63 M CA 0.692 55.981 55.300 -0.017 0.000 1.097 63 M CB -0.208 32.398 32.600 0.011 0.000 1.426 63 M HN 0.239 nan 8.290 nan 0.000 0.488 64 S N -0.998 114.651 115.700 -0.086 0.000 2.505 64 S HA 0.228 4.699 4.470 0.001 0.000 0.216 64 S C 0.766 175.314 174.600 -0.086 0.000 1.018 64 S CA -0.522 57.624 58.200 -0.090 0.000 0.911 64 S CB 0.127 63.260 63.200 -0.111 0.000 0.818 64 S HN 0.396 nan 8.310 nan 0.000 0.497 65 I N 3.940 124.420 120.570 -0.150 0.000 2.692 65 I HA 0.199 4.370 4.170 0.001 0.000 0.284 65 I C 0.370 176.362 176.117 -0.208 0.000 1.159 65 I CA 0.210 61.388 61.300 -0.204 0.000 1.423 65 I CB 1.124 38.763 38.000 -0.601 0.000 1.380 65 I HN 0.419 nan 8.210 nan 0.000 0.580 66 T N 3.658 118.114 114.554 -0.164 0.000 2.952 66 T HA 0.484 4.835 4.350 0.001 0.000 0.286 66 T C -1.943 172.642 174.700 -0.193 0.000 1.024 66 T CA -1.731 60.285 62.100 -0.140 0.000 1.029 66 T CB 1.476 70.301 68.868 -0.072 0.000 1.094 66 T HN 0.360 nan 8.240 nan 0.000 0.515 67 P HA -0.125 nan 4.420 nan 0.000 0.216 67 P C 1.408 178.642 177.300 -0.110 0.000 1.150 67 P CA 1.093 64.075 63.100 -0.196 0.000 0.843 67 P CB 0.116 31.764 31.700 -0.087 0.000 0.787 68 E N 0.295 120.503 120.200 0.014 0.000 2.058 68 E HA -0.236 4.115 4.350 0.001 0.000 0.194 68 E C 1.818 178.464 176.600 0.077 0.000 0.997 68 E CA 1.256 57.724 56.400 0.113 0.000 0.801 68 E CB -0.255 29.491 29.700 0.076 0.000 0.746 68 E HN 0.290 nan 8.360 nan 0.000 0.450 69 E N 0.299 120.488 120.200 -0.019 0.000 2.110 69 E HA -0.174 4.177 4.350 0.001 0.000 0.193 69 E C 2.141 178.670 176.600 -0.118 0.000 0.988 69 E CA 1.001 57.381 56.400 -0.033 0.000 0.804 69 E CB 0.039 29.705 29.700 -0.058 0.000 0.745 69 E HN 0.218 nan 8.360 nan 0.000 0.458 70 K N 0.132 120.337 120.400 -0.324 0.000 2.057 70 K HA -0.164 4.157 4.320 0.001 0.000 0.207 70 K C 1.862 178.344 176.600 -0.196 0.000 1.049 70 K CA 1.486 57.449 56.287 -0.540 0.000 0.931 70 K CB -0.217 31.776 32.500 -0.845 0.000 0.714 70 K HN 0.234 nan 8.250 nan 0.000 0.440 71 W N 1.810 123.079 121.300 -0.052 0.000 2.358 71 W HA -0.174 4.487 4.660 0.002 0.000 0.303 71 W C 1.724 178.312 176.519 0.115 0.000 1.208 71 W CA 0.363 57.721 57.345 0.021 0.000 1.274 71 W CB -0.136 29.323 29.460 -0.002 0.000 1.138 71 W HN 0.089 nan 8.180 nan 0.000 0.515 72 D N -0.154 120.453 120.400 0.344 0.000 2.264 72 D HA -0.078 4.562 4.640 0.001 0.000 0.208 72 D C 1.852 178.355 176.300 0.338 0.000 0.966 72 D CA 1.144 55.343 54.000 0.331 0.000 0.864 72 D CB -0.319 40.605 40.800 0.207 0.000 0.933 72 D HN 0.225 nan 8.370 nan 0.000 0.499 73 L N -0.122 121.269 121.223 0.280 0.000 2.640 73 L HA 0.306 4.647 4.340 0.001 0.000 0.230 73 L C 0.832 177.909 176.870 0.345 0.000 1.123 73 L CA -0.349 54.654 54.840 0.271 0.000 0.900 73 L CB 0.189 42.431 42.059 0.305 0.000 1.146 73 L HN -0.152 nan 8.230 nan 0.000 0.484 74 A N 1.583 124.655 122.820 0.421 0.000 2.462 74 A HA 0.289 4.610 4.320 0.001 0.000 0.243 74 A C 0.529 178.342 177.584 0.382 0.000 1.076 74 A CA -0.405 51.862 52.037 0.383 0.000 0.773 74 A CB -0.083 19.141 19.000 0.372 0.000 1.010 74 A HN 0.334 nan 8.150 nan 0.000 0.493 75 I N 0.206 120.898 120.570 0.202 0.000 3.194 75 I HA 0.171 4.342 4.170 0.001 0.000 0.283 75 I C 1.562 177.765 176.117 0.143 0.000 1.199 75 I CA -0.126 61.224 61.300 0.083 0.000 1.328 75 I CB 0.504 38.380 38.000 -0.207 0.000 1.404 75 I HN 0.929 nan 8.210 nan 0.000 0.618 76 R N 3.131 123.673 120.500 0.071 0.000 2.152 76 R HA -0.091 4.250 4.340 0.001 0.000 0.232 76 R C 1.717 178.005 176.300 -0.019 0.000 1.117 76 R CA 1.392 57.521 56.100 0.049 0.000 0.981 76 R CB -0.727 29.593 30.300 0.034 0.000 0.870 76 R HN 0.828 nan 8.270 nan 0.000 0.451 77 A N 0.395 123.154 122.820 -0.101 0.000 2.019 77 A HA -0.102 4.218 4.320 0.001 0.000 0.219 77 A C 1.073 178.436 177.584 -0.368 0.000 1.164 77 A CA 0.864 52.739 52.037 -0.271 0.000 0.644 77 A CB -0.400 18.346 19.000 -0.422 0.000 0.805 77 A HN 0.536 nan 8.150 nan 0.000 0.449 78 Y N -1.921 118.403 120.300 0.039 0.000 2.462 78 Y HA 0.265 4.816 4.550 0.002 0.000 0.253 78 Y C 0.674 176.695 175.900 0.202 0.000 1.095 78 Y CA 0.010 58.198 58.100 0.146 0.000 1.283 78 Y CB 0.567 39.116 38.460 0.149 0.000 1.138 78 Y HN 0.310 nan 8.280 nan 0.000 0.522 79 N N 0.421 119.245 118.700 0.207 0.000 2.558 79 N HA 0.135 4.876 4.740 0.001 0.000 0.285 79 N C -0.076 175.397 175.510 -0.062 0.000 1.112 79 N CA -0.157 52.911 53.050 0.030 0.000 0.857 79 N CB 1.066 39.504 38.487 -0.082 0.000 1.376 79 N HN 0.028 nan 8.380 nan 0.000 0.526 80 K N 1.323 121.685 120.400 -0.065 0.000 2.360 80 K HA -0.064 4.257 4.320 0.001 0.000 0.201 80 K C 0.562 177.134 176.600 -0.047 0.000 1.046 80 K CA 0.994 57.253 56.287 -0.047 0.000 0.945 80 K CB 0.403 32.875 32.500 -0.047 0.000 0.750 80 K HN 0.617 nan 8.250 nan 0.000 0.464 81 E N -0.143 119.987 120.200 -0.116 0.000 2.347 81 E HA -0.103 4.248 4.350 0.001 0.000 0.196 81 E C 0.086 176.752 176.600 0.110 0.000 1.008 81 E CA 0.631 57.000 56.400 -0.053 0.000 0.852 81 E CB 0.018 29.653 29.700 -0.109 0.000 0.783 81 E HN 0.509 nan 8.360 nan 0.000 0.505 82 H N 0.721 119.817 119.070 0.044 0.000 2.423 82 H HA 0.160 4.717 4.556 0.001 0.000 0.227 82 H C 0.832 176.176 175.328 0.028 0.000 1.596 82 H CA -0.678 55.398 56.048 0.046 0.000 1.207 82 H CB 0.469 30.273 29.762 0.070 0.000 1.595 82 H HN -0.008 nan 8.280 nan 0.000 0.534 83 Q N 0.447 120.325 119.800 0.129 0.000 2.291 83 Q HA -0.109 4.231 4.340 0.001 0.000 0.205 83 Q C 0.754 176.784 176.000 0.051 0.000 0.970 83 Q CA 0.943 56.786 55.803 0.067 0.000 0.876 83 Q CB 0.235 28.998 28.738 0.042 0.000 0.935 83 Q HN 0.661 nan 8.270 nan 0.000 0.455 84 D N 0.398 120.831 120.400 0.055 0.000 2.355 84 D HA -0.032 4.608 4.640 0.001 0.000 0.218 84 D C 0.070 176.386 176.300 0.026 0.000 1.004 84 D CA 0.416 54.434 54.000 0.030 0.000 0.880 84 D CB 0.209 41.021 40.800 0.021 0.000 0.911 84 D HN 0.286 nan 8.370 nan 0.000 0.528 85 Q N 0.816 120.641 119.800 0.042 0.000 2.571 85 Q HA 0.208 4.549 4.340 0.001 0.000 0.222 85 Q C 0.794 176.803 176.000 0.016 0.000 1.167 85 Q CA -0.277 55.544 55.803 0.030 0.000 0.966 85 Q CB 1.588 30.354 28.738 0.048 0.000 1.274 85 Q HN -0.035 nan 8.270 nan 0.000 0.552 86 V N 1.476 121.394 119.914 0.006 0.000 2.426 86 V HA -0.092 4.028 4.120 0.001 0.000 0.242 86 V C 1.796 177.889 176.094 -0.002 0.000 1.036 86 V CA 1.368 63.664 62.300 -0.007 0.000 1.044 86 V CB 0.010 31.833 31.823 -0.001 0.000 0.688 86 V HN 0.563 nan 8.190 nan 0.000 0.462 87 R N 0.087 120.605 120.500 0.030 0.000 2.102 87 R HA 0.420 4.760 4.340 0.001 0.000 0.208 87 R C 0.983 177.351 176.300 0.114 0.000 1.131 87 R CA 0.711 56.862 56.100 0.086 0.000 1.054 87 R CB -0.011 30.323 30.300 0.056 0.000 0.954 87 R HN 0.400 nan 8.270 nan 0.000 0.465 88 A N 1.026 123.866 122.820 0.032 0.000 2.301 88 A HA 0.617 4.938 4.320 0.001 0.000 0.298 88 A C 0.199 177.754 177.584 -0.049 0.000 1.185 88 A CA 0.380 52.391 52.037 -0.044 0.000 0.830 88 A CB 0.691 19.644 19.000 -0.079 0.000 1.112 88 A HN 0.476 nan 8.150 nan 0.000 0.508 89 G N 0.192 108.925 108.800 -0.111 0.000 2.293 89 G HA2 0.180 4.141 3.960 0.001 0.000 0.282 89 G HA3 0.180 4.141 3.960 0.001 0.000 0.282 89 G C -1.148 173.919 174.900 0.278 0.000 1.299 89 G CA -0.648 44.487 45.100 0.059 0.000 1.018 89 G HN 1.011 nan 8.290 nan 0.000 0.478 90 Y N 0.242 120.731 120.300 0.315 0.000 2.304 90 Y HA 0.659 5.209 4.550 0.000 0.000 0.328 90 Y C -0.440 175.577 175.900 0.196 0.000 1.123 90 Y CA -0.068 58.246 58.100 0.355 0.000 1.218 90 Y CB 1.087 39.690 38.460 0.237 0.000 1.207 90 Y HN 0.441 nan 8.280 nan 0.000 0.495 91 Y N 5.873 126.013 120.300 -0.267 0.000 2.464 91 Y HA 0.344 4.895 4.550 0.001 0.000 0.326 91 Y C -0.857 174.773 175.900 -0.451 0.000 0.969 91 Y CA -1.204 56.745 58.100 -0.252 0.000 1.270 91 Y CB 0.384 38.784 38.460 -0.101 0.000 1.103 91 Y HN 0.415 nan 8.280 nan 0.000 0.491 92 L N 2.466 123.213 121.223 -0.793 0.000 2.436 92 L HA 0.336 4.677 4.340 0.001 0.000 0.265 92 L C 0.834 177.513 176.870 -0.318 0.000 1.168 92 L CA 0.052 54.590 54.840 -0.503 0.000 0.815 92 L CB 0.699 42.296 42.059 -0.769 0.000 1.109 92 L HN 0.679 nan 8.230 nan 0.000 0.462 93 S N 2.120 117.725 115.700 -0.157 0.000 2.624 93 S HA 0.630 5.101 4.470 0.001 0.000 0.263 93 S C -0.175 174.386 174.600 -0.065 0.000 1.287 93 S CA -0.591 57.559 58.200 -0.085 0.000 0.990 93 S CB 0.586 63.735 63.200 -0.085 0.000 0.950 93 S HN 0.401 nan 8.310 nan 0.000 0.561 94 I N 1.542 122.105 120.570 -0.010 0.000 2.521 94 I HA 0.323 4.493 4.170 0.001 0.000 0.277 94 I C -2.710 173.400 176.117 -0.012 0.000 1.054 94 I CA -2.352 58.957 61.300 0.015 0.000 1.117 94 I CB 1.692 39.735 38.000 0.073 0.000 1.217 94 I HN 0.405 nan 8.210 nan 0.000 0.469 95 P HA 0.043 nan 4.420 nan 0.000 0.264 95 P C 1.038 178.316 177.300 -0.036 0.000 1.183 95 P CA 0.949 64.019 63.100 -0.051 0.000 0.763 95 P CB 0.656 32.328 31.700 -0.047 0.000 0.807 96 G N 2.284 111.049 108.800 -0.058 0.000 2.225 96 G HA2 -0.248 3.712 3.960 0.001 0.000 0.254 96 G HA3 -0.248 3.712 3.960 0.001 0.000 0.254 96 G C 0.985 175.869 174.900 -0.026 0.000 0.988 96 G CA 0.293 45.368 45.100 -0.041 0.000 0.625 96 G HN 0.520 nan 8.290 nan 0.000 0.527 97 K N -0.814 119.575 120.400 -0.017 0.000 2.665 97 K HA 0.227 4.548 4.320 0.001 0.000 0.197 97 K C 0.601 177.217 176.600 0.027 0.000 1.463 97 K CA 0.607 56.900 56.287 0.009 0.000 1.107 97 K CB 0.891 33.406 32.500 0.024 0.000 1.584 97 K HN 0.338 nan 8.250 nan 0.000 0.558 98 K N 0.869 121.283 120.400 0.024 0.000 2.613 98 K HA 0.467 4.788 4.320 0.001 0.000 0.248 98 K C -0.075 176.533 176.600 0.014 0.000 0.959 98 K CA -0.047 56.271 56.287 0.052 0.000 0.855 98 K CB 1.699 34.248 32.500 0.083 0.000 1.143 98 K HN -0.015 nan 8.250 nan 0.000 0.437 99 A N 3.773 126.613 122.820 0.033 0.000 1.943 99 A HA 0.072 4.392 4.320 0.001 0.000 0.213 99 A C 0.683 178.248 177.584 -0.033 0.000 1.181 99 A CA 0.768 52.785 52.037 -0.032 0.000 0.653 99 A CB -0.260 18.741 19.000 0.001 0.000 0.833 99 A HN 0.523 nan 8.150 nan 0.000 0.451 100 V N 0.133 120.028 119.914 -0.031 0.000 2.811 100 V HA 0.474 4.595 4.120 0.001 0.000 0.302 100 V C -0.434 175.553 176.094 -0.179 0.000 1.063 100 V CA -0.378 61.792 62.300 -0.218 0.000 1.088 100 V CB 0.663 32.283 31.823 -0.339 0.000 0.982 100 V HN 0.639 nan 8.190 nan 0.000 0.485 101 E N 3.038 123.091 120.200 -0.246 0.000 2.393 101 E HA 0.852 5.203 4.350 0.001 0.000 0.273 101 E C -1.170 175.246 176.600 -0.307 0.000 0.918 101 E CA -0.928 55.343 56.400 -0.214 0.000 0.773 101 E CB 2.399 32.043 29.700 -0.094 0.000 1.275 101 E HN 0.781 nan 8.360 nan 0.000 0.451 102 S N 0.453 115.913 115.700 -0.400 0.000 2.615 102 S HA 0.595 5.066 4.470 0.001 0.000 0.269 102 S C -1.644 172.726 174.600 -0.383 0.000 1.161 102 S CA -0.941 57.073 58.200 -0.309 0.000 0.817 102 S CB 1.095 64.105 63.200 -0.316 0.000 1.131 102 S HN 0.568 nan 8.310 nan 0.000 0.467 103 F N 1.419 121.269 119.950 -0.168 0.000 2.536 103 F HA 0.664 5.192 4.527 0.001 0.000 0.322 103 F C -0.556 175.304 175.800 0.100 0.000 1.144 103 F CA -0.833 57.182 58.000 0.024 0.000 0.924 103 F CB 1.126 40.320 39.000 0.323 0.000 1.181 103 F HN 0.918 nan 8.300 nan 0.000 0.438 104 C N 8.081 127.119 119.300 -0.437 0.000 2.355 104 C HA 0.845 5.305 4.460 0.001 0.000 0.332 104 C C -1.166 173.510 174.990 -0.523 0.000 1.255 104 C CA -0.350 58.463 59.018 -0.342 0.000 1.792 104 C CB -0.351 27.303 27.740 -0.142 0.000 2.300 104 C HN 0.837 nan 8.230 nan 0.000 0.515 105 Y N 4.108 124.166 120.300 -0.404 0.000 2.581 105 Y HA 0.826 5.376 4.550 0.001 0.000 0.345 105 Y C -1.081 174.784 175.900 -0.058 0.000 1.036 105 Y CA -1.474 56.419 58.100 -0.346 0.000 1.042 105 Y CB 0.478 38.673 38.460 -0.441 0.000 1.289 105 Y HN 0.603 nan 8.280 nan 0.000 0.471 106 L N 1.059 122.297 121.223 0.025 0.000 2.391 106 L HA 0.441 4.781 4.340 0.001 0.000 0.266 106 L C 0.057 176.715 176.870 -0.353 0.000 1.035 106 L CA -1.562 53.262 54.840 -0.027 0.000 0.877 106 L CB 0.654 42.753 42.059 0.066 0.000 1.504 106 L HN 0.729 nan 8.230 nan 0.000 0.503 107 N N 1.305 119.605 118.700 -0.666 0.000 2.365 107 N HA -0.037 4.704 4.740 0.001 0.000 0.265 107 N C -1.976 173.078 175.510 -0.759 0.000 1.288 107 N CA -0.776 51.587 53.050 -1.145 0.000 0.869 107 N CB 1.051 38.712 38.487 -1.378 0.000 1.071 107 N HN 0.234 nan 8.380 nan 0.000 0.480 108 P HA -0.042 nan 4.420 nan 0.000 0.225 108 P C 0.410 177.710 177.300 -0.001 0.000 1.148 108 P CA 0.870 63.876 63.100 -0.158 0.000 0.779 108 P CB 0.283 31.938 31.700 -0.076 0.000 0.780 109 N N -1.301 117.394 118.700 -0.008 0.000 2.515 109 N HA -0.016 4.724 4.740 0.001 0.000 0.185 109 N C -0.058 175.594 175.510 0.237 0.000 1.109 109 N CA 0.475 53.602 53.050 0.129 0.000 0.903 109 N CB -0.330 38.261 38.487 0.175 0.000 0.969 109 N HN 0.117 nan 8.380 nan 0.000 0.450 110 F N 2.025 121.971 119.950 -0.007 0.000 2.651 110 F HA 0.130 4.658 4.527 0.002 0.000 0.347 110 F C 1.339 177.155 175.800 0.026 0.000 1.284 110 F CA -0.989 56.952 58.000 -0.099 0.000 1.175 110 F CB -1.258 37.662 39.000 -0.133 0.000 1.542 110 F HN -0.211 nan 8.300 nan 0.000 0.661 111 T N -0.535 114.181 114.554 0.271 0.000 2.936 111 T HA 0.382 4.733 4.350 0.001 0.000 0.282 111 T C -1.798 172.999 174.700 0.162 0.000 1.003 111 T CA -2.171 60.043 62.100 0.190 0.000 1.005 111 T CB 1.909 70.874 68.868 0.163 0.000 1.097 111 T HN -0.002 nan 8.240 nan 0.000 0.532 112 P HA -0.098 nan 4.420 nan 0.000 0.217 112 P C 0.934 178.281 177.300 0.078 0.000 1.148 112 P CA 1.177 64.327 63.100 0.083 0.000 0.828 112 P CB -0.099 31.640 31.700 0.066 0.000 0.783 113 D N -2.865 117.587 120.400 0.087 0.000 2.340 113 D HA -0.092 4.549 4.640 0.001 0.000 0.220 113 D C 0.463 176.810 176.300 0.080 0.000 1.039 113 D CA -0.096 53.943 54.000 0.064 0.000 0.866 113 D CB -1.537 39.288 40.800 0.043 0.000 0.913 113 D HN 0.255 nan 8.370 nan 0.000 0.523 114 H N 0.726 119.815 119.070 0.032 0.000 2.848 114 H HA 0.108 4.665 4.556 0.001 0.000 0.341 114 H C -1.490 173.816 175.328 -0.036 0.000 1.060 114 H CA -1.067 54.999 56.048 0.030 0.000 1.444 114 H CB 1.307 31.127 29.762 0.096 0.000 1.446 114 H HN -0.226 nan 8.280 nan 0.000 0.583 115 P HA -0.200 nan 4.420 nan 0.000 0.217 115 P C 1.178 178.449 177.300 -0.047 0.000 1.148 115 P CA 1.233 64.271 63.100 -0.104 0.000 0.828 115 P CB 0.307 31.907 31.700 -0.166 0.000 0.783 116 R N -1.070 119.474 120.500 0.073 0.000 2.153 116 R HA 0.066 4.406 4.340 0.001 0.000 0.218 116 R C 2.051 178.154 176.300 -0.327 0.000 1.072 116 R CA 0.766 56.681 56.100 -0.309 0.000 0.990 116 R CB -1.013 28.786 30.300 -0.834 0.000 0.889 116 R HN 0.270 nan 8.270 nan 0.000 0.452 117 I N 1.133 121.616 120.570 -0.145 0.000 2.286 117 I HA -0.178 3.992 4.170 0.001 0.000 0.245 117 I C 2.278 178.355 176.117 -0.066 0.000 1.104 117 I CA 1.083 62.316 61.300 -0.111 0.000 1.397 117 I CB -0.876 37.108 38.000 -0.026 0.000 1.072 117 I HN 0.103 nan 8.210 nan 0.000 0.417 118 Q N 0.731 120.509 119.800 -0.036 0.000 2.084 118 Q HA -0.094 4.246 4.340 0.001 0.000 0.202 118 Q C 2.259 178.224 176.000 -0.058 0.000 0.978 118 Q CA 1.778 57.560 55.803 -0.034 0.000 0.844 118 Q CB -0.298 28.425 28.738 -0.026 0.000 0.898 118 Q HN 0.520 nan 8.270 nan 0.000 0.426 119 A N 0.616 123.380 122.820 -0.092 0.000 2.167 119 A HA -0.057 4.264 4.320 0.001 0.000 0.214 119 A C 0.502 178.019 177.584 -0.112 0.000 1.151 119 A CA 0.401 52.377 52.037 -0.102 0.000 0.735 119 A CB -0.091 18.832 19.000 -0.128 0.000 0.802 119 A HN 0.390 nan 8.150 nan 0.000 0.467 120 K N 0.108 120.434 120.400 -0.123 0.000 3.125 120 K HA -0.116 4.205 4.320 0.001 0.000 0.268 120 K C -0.645 175.874 176.600 -0.136 0.000 1.078 120 K CA 0.780 57.004 56.287 -0.105 0.000 0.775 120 K CB -2.575 29.890 32.500 -0.059 0.000 1.253 120 K HN 0.495 nan 8.250 nan 0.000 0.486 121 T N 2.304 116.712 114.554 -0.244 0.000 2.888 121 T HA 0.180 4.531 4.350 0.001 0.000 0.301 121 T C -2.092 172.519 174.700 -0.149 0.000 1.001 121 T CA -0.965 60.945 62.100 -0.317 0.000 1.147 121 T CB 0.652 69.112 68.868 -0.679 0.000 0.931 121 T HN 0.000 nan 8.240 nan 0.000 0.541 122 P HA 0.035 nan 4.420 nan 0.000 0.266 122 P C 1.013 178.378 177.300 0.108 0.000 1.193 122 P CA 0.703 63.829 63.100 0.044 0.000 0.770 122 P CB 0.209 31.978 31.700 0.116 0.000 0.836 123 T N -1.748 112.841 114.554 0.058 0.000 6.424 123 T HA -0.252 4.098 4.350 0.001 0.000 0.279 123 T C 0.074 174.693 174.700 -0.135 0.000 2.176 123 T CA 0.983 63.077 62.100 -0.009 0.000 3.628 123 T CB -2.878 66.007 68.868 0.028 0.000 1.165 123 T HN 0.607 nan 8.240 nan 0.000 1.080 124 H N 2.123 121.095 119.070 -0.163 0.000 2.467 124 H HA 0.839 5.396 4.556 0.001 0.000 0.326 124 H C 0.268 175.475 175.328 -0.201 0.000 1.094 124 H CA -0.263 55.574 56.048 -0.353 0.000 1.253 124 H CB 1.112 30.447 29.762 -0.712 0.000 1.439 124 H HN 0.614 nan 8.280 nan 0.000 0.479 125 E N 1.266 121.490 120.200 0.040 0.000 2.413 125 E HA 0.346 4.697 4.350 0.001 0.000 0.277 125 E C -1.042 175.639 176.600 0.134 0.000 0.958 125 E CA -1.045 55.391 56.400 0.060 0.000 0.779 125 E CB 2.785 32.516 29.700 0.053 0.000 1.278 125 E HN 0.194 nan 8.360 nan 0.000 0.456 126 V N 2.789 122.759 119.914 0.092 0.000 2.488 126 V HA 0.098 4.219 4.120 0.001 0.000 0.277 126 V C 0.248 176.381 176.094 0.064 0.000 1.046 126 V CA -0.770 61.599 62.300 0.116 0.000 0.986 126 V CB 0.479 32.361 31.823 0.099 0.000 0.989 126 V HN 0.563 nan 8.190 nan 0.000 0.475 127 N N 2.754 121.492 118.700 0.062 0.000 2.374 127 N HA 0.152 4.893 4.740 0.001 0.000 0.241 127 N C -0.219 175.191 175.510 -0.167 0.000 1.262 127 N CA 0.009 52.993 53.050 -0.110 0.000 0.880 127 N CB 1.191 39.609 38.487 -0.115 0.000 1.105 127 N HN 0.655 nan 8.380 nan 0.000 0.438 128 V N -1.287 118.424 119.914 -0.338 0.000 2.581 128 V HA 0.773 4.894 4.120 0.001 0.000 0.303 128 V C -0.979 174.916 176.094 -0.332 0.000 1.041 128 V CA -0.918 61.273 62.300 -0.182 0.000 0.907 128 V CB 1.118 32.918 31.823 -0.039 0.000 0.994 128 V HN 0.580 nan 8.190 nan 0.000 0.442 129 W N 2.741 124.178 121.300 0.227 0.000 2.936 129 W HA 0.738 5.400 4.660 0.003 0.000 0.338 129 W C -2.268 174.341 176.519 0.151 0.000 1.121 129 W CA -1.646 55.826 57.345 0.212 0.000 1.209 129 W CB 1.700 31.237 29.460 0.128 0.000 1.420 129 W HN 0.515 nan 8.180 nan 0.000 0.516 130 P HA -0.003 nan 4.420 nan 0.000 0.273 130 P C -0.315 177.149 177.300 0.274 0.000 1.250 130 P CA -0.138 63.096 63.100 0.223 0.000 0.793 130 P CB 0.737 32.445 31.700 0.012 0.000 1.011 131 D N 0.321 120.866 120.400 0.241 0.000 2.493 131 D HA -0.091 4.549 4.640 0.001 0.000 0.240 131 D C 1.148 177.573 176.300 0.210 0.000 1.142 131 D CA 0.207 54.325 54.000 0.197 0.000 0.872 131 D CB 0.703 41.594 40.800 0.152 0.000 1.173 131 D HN 0.347 nan 8.370 nan 0.000 0.467 132 E N 2.138 122.429 120.200 0.152 0.000 2.118 132 E HA -0.204 4.146 4.350 0.001 0.000 0.195 132 E C 1.716 178.374 176.600 0.096 0.000 0.992 132 E CA 2.333 58.807 56.400 0.124 0.000 0.804 132 E CB -0.246 29.495 29.700 0.069 0.000 0.741 132 E HN 0.652 nan 8.360 nan 0.000 0.458 133 T N -1.728 112.868 114.554 0.069 0.000 2.867 133 T HA -0.089 4.262 4.350 0.001 0.000 0.268 133 T C 1.725 176.424 174.700 -0.001 0.000 1.057 133 T CA 1.248 63.367 62.100 0.032 0.000 1.136 133 T CB -0.185 68.698 68.868 0.025 0.000 0.874 133 T HN 0.126 nan 8.240 nan 0.000 0.466 134 K N 0.164 120.566 120.400 0.003 0.000 2.186 134 K HA 0.038 4.359 4.320 0.001 0.000 0.202 134 K C 0.612 176.975 176.600 -0.395 0.000 1.052 134 K CA 0.708 56.908 56.287 -0.145 0.000 0.965 134 K CB 0.137 32.597 32.500 -0.066 0.000 0.746 134 K HN 0.528 nan 8.250 nan 0.000 0.457 135 H N 0.669 119.772 119.070 0.054 0.000 2.439 135 H HA 0.213 4.770 4.556 0.001 0.000 0.230 135 H C -2.613 172.781 175.328 0.111 0.000 1.420 135 H CA -2.107 53.990 56.048 0.081 0.000 1.305 135 H CB 0.591 30.418 29.762 0.109 0.000 1.667 135 H HN 0.027 nan 8.280 nan 0.000 0.515 136 P HA 0.022 nan 4.420 nan 0.000 0.263 136 P C 1.267 178.633 177.300 0.110 0.000 1.195 136 P CA 1.099 64.252 63.100 0.089 0.000 0.762 136 P CB 0.806 32.528 31.700 0.037 0.000 0.799 137 G N 2.917 111.770 108.800 0.089 0.000 2.205 137 G HA2 -0.392 3.568 3.960 0.001 0.000 0.261 137 G HA3 -0.392 3.568 3.960 0.001 0.000 0.261 137 G C 0.646 175.611 174.900 0.108 0.000 0.980 137 G CA 0.300 45.445 45.100 0.075 0.000 0.632 137 G HN 0.490 nan 8.290 nan 0.000 0.533 138 F N 1.261 121.221 119.950 0.017 0.000 2.075 138 F HA -0.010 4.516 4.527 -0.001 0.000 0.297 138 F C 2.663 178.384 175.800 -0.132 0.000 1.113 138 F CA 2.704 60.704 58.000 0.000 0.000 1.218 138 F CB -0.424 38.585 39.000 0.015 0.000 0.984 138 F HN 0.345 nan 8.300 nan 0.000 0.472 139 Q N 0.108 119.628 119.800 -0.467 0.000 2.061 139 Q HA -0.242 4.099 4.340 0.001 0.000 0.204 139 Q C 1.840 177.340 176.000 -0.833 0.000 0.984 139 Q CA 2.215 57.366 55.803 -1.086 0.000 0.846 139 Q CB -0.321 27.784 28.738 -1.055 0.000 0.902 139 Q HN 0.425 nan 8.270 nan 0.000 0.421 140 D N -0.232 119.909 120.400 -0.431 0.000 2.117 140 D HA -0.150 4.491 4.640 0.001 0.000 0.198 140 D C 1.602 177.764 176.300 -0.230 0.000 0.982 140 D CA 0.860 54.692 54.000 -0.279 0.000 0.828 140 D CB -0.391 40.327 40.800 -0.138 0.000 0.967 140 D HN 0.277 nan 8.370 nan 0.000 0.464 141 F N 1.902 121.698 119.950 -0.258 0.000 2.095 141 F HA -0.172 4.355 4.527 0.000 0.000 0.298 141 F C 2.230 177.917 175.800 -0.188 0.000 1.104 141 F CA 1.685 59.583 58.000 -0.171 0.000 1.232 141 F CB -0.243 38.684 39.000 -0.122 0.000 0.987 141 F HN -0.066 nan 8.300 nan 0.000 0.475 142 A N -0.070 122.460 122.820 -0.484 0.000 1.930 142 A HA -0.168 4.152 4.320 0.001 0.000 0.217 142 A C 2.130 179.551 177.584 -0.271 0.000 1.175 142 A CA 1.763 53.535 52.037 -0.442 0.000 0.627 142 A CB -0.838 17.666 19.000 -0.827 0.000 0.815 142 A HN 0.562 nan 8.150 nan 0.000 0.443 143 E N -1.024 118.938 120.200 -0.397 0.000 2.072 143 E HA -0.235 4.116 4.350 0.001 0.000 0.191 143 E C 2.237 178.749 176.600 -0.147 0.000 0.985 143 E CA 1.299 57.562 56.400 -0.228 0.000 0.801 143 E CB -0.118 29.434 29.700 -0.247 0.000 0.750 143 E HN 0.660 nan 8.360 nan 0.000 0.452 144 Q N 0.265 119.972 119.800 -0.154 0.000 2.124 144 Q HA -0.221 4.119 4.340 0.001 0.000 0.202 144 Q C 1.821 177.736 176.000 -0.142 0.000 0.977 144 Q CA 1.445 57.205 55.803 -0.072 0.000 0.850 144 Q CB -0.443 28.221 28.738 -0.124 0.000 0.901 144 Q HN 0.387 nan 8.270 nan 0.000 0.429 145 Y N -0.431 119.617 120.300 -0.420 0.000 2.181 145 Y HA -0.279 4.271 4.550 0.000 0.000 0.288 145 Y C 1.940 177.705 175.900 -0.224 0.000 1.146 145 Y CA 1.899 59.790 58.100 -0.349 0.000 1.164 145 Y CB -0.745 37.471 38.460 -0.407 0.000 0.982 145 Y HN 0.309 nan 8.280 nan 0.000 0.515 146 Y N -0.800 119.228 120.300 -0.452 0.000 2.114 146 Y HA -0.347 4.203 4.550 0.000 0.000 0.282 146 Y C 1.893 177.349 175.900 -0.740 0.000 1.165 146 Y CA 2.319 60.010 58.100 -0.680 0.000 1.148 146 Y CB -0.851 37.218 38.460 -0.651 0.000 0.972 146 Y HN 0.227 nan 8.280 nan 0.000 0.504 147 W N 0.085 121.369 121.300 -0.026 0.000 2.467 147 W HA -0.115 4.544 4.660 -0.001 0.000 0.275 147 W C 2.044 178.496 176.519 -0.113 0.000 1.239 147 W CA 0.490 57.799 57.345 -0.060 0.000 1.266 147 W CB -0.208 29.208 29.460 -0.072 0.000 1.112 147 W HN 0.027 nan 8.180 nan 0.000 0.576 148 D N -0.001 120.362 120.400 -0.063 0.000 2.097 148 D HA -0.177 4.464 4.640 0.001 0.000 0.197 148 D C 2.262 178.410 176.300 -0.254 0.000 0.984 148 D CA 1.285 55.223 54.000 -0.103 0.000 0.826 148 D CB -0.874 39.863 40.800 -0.105 0.000 0.973 148 D HN -0.001 nan 8.370 nan 0.000 0.460 149 V N 0.201 119.708 119.914 -0.679 0.000 2.548 149 V HA -0.161 3.960 4.120 0.001 0.000 0.249 149 V C 1.961 177.652 176.094 -0.671 0.000 1.055 149 V CA 0.978 62.755 62.300 -0.872 0.000 1.065 149 V CB -0.421 30.569 31.823 -1.389 0.000 0.681 149 V HN 0.064 nan 8.190 nan 0.000 0.462 150 F N 1.718 121.270 119.950 -0.664 0.000 2.095 150 F HA -0.041 4.487 4.527 0.000 0.000 0.298 150 F C 2.127 178.014 175.800 0.146 0.000 1.104 150 F CA 2.054 60.009 58.000 -0.075 0.000 1.232 150 F CB -0.879 38.138 39.000 0.027 0.000 0.987 150 F HN 0.202 nan 8.300 nan 0.000 0.475 151 G N 0.461 109.455 108.800 0.324 0.000 2.421 151 G HA2 -0.289 3.672 3.960 0.001 0.000 0.216 151 G HA3 -0.289 3.672 3.960 0.001 0.000 0.216 151 G C 1.579 176.608 174.900 0.215 0.000 1.171 151 G CA 0.931 46.213 45.100 0.303 0.000 0.775 151 G HN 0.435 nan 8.290 nan 0.000 0.543 152 L N 1.284 122.598 121.223 0.152 0.000 2.042 152 L HA -0.034 4.306 4.340 0.001 0.000 0.210 152 L C 2.820 179.665 176.870 -0.042 0.000 1.076 152 L CA 2.528 57.441 54.840 0.122 0.000 0.749 152 L CB -0.752 41.282 42.059 -0.041 0.000 0.893 152 L HN 0.170 nan 8.230 nan 0.000 0.432 153 S N -1.264 114.394 115.700 -0.070 0.000 2.383 153 S HA -0.173 4.298 4.470 0.001 0.000 0.227 153 S C 2.092 176.607 174.600 -0.142 0.000 1.026 153 S CA 1.284 59.419 58.200 -0.109 0.000 0.981 153 S CB -0.385 62.785 63.200 -0.050 0.000 0.818 153 S HN 0.618 nan 8.310 nan 0.000 0.472 154 S N 1.295 116.971 115.700 -0.039 0.000 2.368 154 S HA -0.051 4.419 4.470 0.001 0.000 0.225 154 S C 2.105 176.683 174.600 -0.036 0.000 1.030 154 S CA 1.109 59.320 58.200 0.019 0.000 0.999 154 S CB -0.430 62.817 63.200 0.079 0.000 0.844 154 S HN 0.548 nan 8.310 nan 0.000 0.459 155 A N 1.438 124.164 122.820 -0.156 0.000 1.902 155 A HA 0.010 4.331 4.320 0.001 0.000 0.217 155 A C 2.154 179.643 177.584 -0.158 0.000 1.181 155 A CA 1.441 53.288 52.037 -0.317 0.000 0.623 155 A CB -0.838 17.589 19.000 -0.955 0.000 0.818 155 A HN 0.562 nan 8.150 nan 0.000 0.443 156 L N -0.616 120.558 121.223 -0.082 0.000 2.042 156 L HA -0.203 4.138 4.340 0.001 0.000 0.210 156 L C 2.508 179.498 176.870 0.200 0.000 1.076 156 L CA 1.141 56.026 54.840 0.074 0.000 0.749 156 L CB -0.589 41.548 42.059 0.129 0.000 0.893 156 L HN 0.371 nan 8.230 nan 0.000 0.432 157 L N -0.442 120.852 121.223 0.118 0.000 2.191 157 L HA -0.204 4.136 4.340 0.001 0.000 0.212 157 L C 2.570 179.633 176.870 0.321 0.000 1.103 157 L CA 1.209 56.174 54.840 0.208 0.000 0.769 157 L CB -0.438 41.658 42.059 0.061 0.000 0.908 157 L HN 0.255 nan 8.230 nan 0.000 0.438 158 K N -0.020 120.489 120.400 0.181 0.000 2.097 158 K HA -0.085 4.235 4.320 0.001 0.000 0.205 158 K C 2.184 178.873 176.600 0.149 0.000 1.050 158 K CA 1.217 57.597 56.287 0.155 0.000 0.938 158 K CB -0.424 32.113 32.500 0.061 0.000 0.718 158 K HN 0.364 nan 8.250 nan 0.000 0.442 159 G N 0.372 109.233 108.800 0.100 0.000 2.418 159 G HA2 -0.247 3.714 3.960 0.001 0.000 0.217 159 G HA3 -0.247 3.714 3.960 0.001 0.000 0.217 159 G C 1.191 176.142 174.900 0.084 0.000 1.158 159 G CA 0.705 45.824 45.100 0.032 0.000 0.771 159 G HN 0.203 nan 8.290 nan 0.000 0.545 160 Y N 1.327 121.744 120.300 0.195 0.000 2.181 160 Y HA -0.010 4.540 4.550 0.001 0.000 0.288 160 Y C 3.165 179.346 175.900 0.468 0.000 1.146 160 Y CA 1.049 59.346 58.100 0.328 0.000 1.164 160 Y CB -0.352 38.262 38.460 0.257 0.000 0.982 160 Y HN 0.268 nan 8.280 nan 0.000 0.515 161 A N 0.105 123.299 122.820 0.623 0.000 1.858 161 A HA -0.181 4.140 4.320 0.001 0.000 0.216 161 A C 2.250 179.913 177.584 0.131 0.000 1.190 161 A CA 1.775 54.011 52.037 0.332 0.000 0.617 161 A CB -1.163 17.981 19.000 0.240 0.000 0.827 161 A HN 0.464 nan 8.150 nan 0.000 0.443 162 L N -0.741 120.556 121.223 0.125 0.000 2.042 162 L HA -0.224 4.117 4.340 0.001 0.000 0.210 162 L C 3.089 180.001 176.870 0.071 0.000 1.076 162 L CA 1.069 55.942 54.840 0.056 0.000 0.749 162 L CB -0.609 41.474 42.059 0.040 0.000 0.893 162 L HN 0.455 nan 8.230 nan 0.000 0.432 163 A N -0.029 122.871 122.820 0.134 0.000 1.940 163 A HA -0.156 4.165 4.320 0.001 0.000 0.219 163 A C 2.082 179.805 177.584 0.232 0.000 1.176 163 A CA 1.475 53.622 52.037 0.183 0.000 0.631 163 A CB -0.603 18.534 19.000 0.228 0.000 0.814 163 A HN 0.426 nan 8.150 nan 0.000 0.446 164 L N -1.238 120.107 121.223 0.203 0.000 2.611 164 L HA 0.252 4.592 4.340 0.001 0.000 0.229 164 L C 1.483 178.321 176.870 -0.053 0.000 1.137 164 L CA 0.471 55.376 54.840 0.108 0.000 0.901 164 L CB -0.018 42.148 42.059 0.178 0.000 1.098 164 L HN 0.571 nan 8.230 nan 0.000 0.456 165 G N -0.330 108.430 108.800 -0.067 0.000 2.136 165 G HA2 -0.210 3.750 3.960 0.001 0.000 0.242 165 G HA3 -0.210 3.750 3.960 0.001 0.000 0.242 165 G C 0.204 174.964 174.900 -0.233 0.000 0.989 165 G CA -0.111 44.911 45.100 -0.130 0.000 0.682 165 G HN 0.164 nan 8.290 nan 0.000 0.522 166 K N 0.464 120.688 120.400 -0.294 0.000 2.211 166 K HA 0.567 4.888 4.320 0.001 0.000 0.237 166 K C 0.668 177.161 176.600 -0.179 0.000 1.002 166 K CA -0.558 55.485 56.287 -0.408 0.000 0.885 166 K CB 1.081 33.040 32.500 -0.902 0.000 1.136 166 K HN 0.541 nan 8.250 nan 0.000 0.448 167 E N -0.018 120.116 120.200 -0.110 0.000 2.408 167 E HA -0.038 4.313 4.350 0.001 0.000 0.259 167 E C 0.698 177.318 176.600 0.033 0.000 1.110 167 E CA 0.144 56.533 56.400 -0.018 0.000 0.929 167 E CB 0.378 30.082 29.700 0.006 0.000 0.971 167 E HN 0.593 nan 8.360 nan 0.000 0.438 168 E N 1.952 122.179 120.200 0.046 0.000 2.338 168 E HA -0.202 4.148 4.350 0.001 0.000 0.197 168 E C 0.370 177.038 176.600 0.115 0.000 1.007 168 E CA 0.786 57.234 56.400 0.080 0.000 0.849 168 E CB -0.211 29.525 29.700 0.061 0.000 0.774 168 E HN 0.463 nan 8.360 nan 0.000 0.506 169 N N 0.118 118.877 118.700 0.097 0.000 2.314 169 N HA 0.006 4.746 4.740 0.001 0.000 0.200 169 N C 0.665 176.236 175.510 0.102 0.000 1.135 169 N CA 0.019 53.128 53.050 0.097 0.000 0.835 169 N CB -0.129 38.391 38.487 0.054 0.000 0.989 169 N HN 0.213 nan 8.380 nan 0.000 0.478 170 F N 0.767 120.671 119.950 -0.076 0.000 2.126 170 F HA -0.181 4.346 4.527 0.001 0.000 0.299 170 F C 1.315 177.034 175.800 -0.135 0.000 1.096 170 F CA 1.655 59.536 58.000 -0.198 0.000 1.255 170 F CB -0.014 38.730 39.000 -0.426 0.000 0.997 170 F HN -0.106 nan 8.300 nan 0.000 0.479 171 F N -0.399 119.697 119.950 0.242 0.000 2.317 171 F HA 0.268 4.796 4.527 0.001 0.000 0.290 171 F C 2.453 178.349 175.800 0.160 0.000 1.075 171 F CA 0.702 58.806 58.000 0.172 0.000 1.380 171 F CB -1.492 37.612 39.000 0.173 0.000 1.093 171 F HN -0.041 nan 8.300 nan 0.000 0.524 172 A N 1.258 124.268 122.820 0.317 0.000 2.019 172 A HA -0.198 4.122 4.320 0.001 0.000 0.219 172 A C 2.274 179.978 177.584 0.200 0.000 1.164 172 A CA 1.632 53.825 52.037 0.261 0.000 0.644 172 A CB -0.909 18.213 19.000 0.204 0.000 0.805 172 A HN 0.477 nan 8.150 nan 0.000 0.449 173 R N -1.365 119.175 120.500 0.067 0.000 2.241 173 R HA -0.107 4.233 4.340 0.001 0.000 0.224 173 R C 0.893 177.095 176.300 -0.164 0.000 1.101 173 R CA 1.595 57.645 56.100 -0.082 0.000 0.995 173 R CB -0.577 29.595 30.300 -0.213 0.000 0.870 173 R HN 0.627 nan 8.270 nan 0.000 0.463 174 H N -0.845 118.302 119.070 0.128 0.000 2.586 174 H HA 0.109 4.665 4.556 0.001 0.000 0.273 174 H C -0.696 174.766 175.328 0.224 0.000 0.997 174 H CA -0.105 56.024 56.048 0.135 0.000 1.177 174 H CB 0.342 30.158 29.762 0.089 0.000 1.471 174 H HN 0.093 nan 8.280 nan 0.000 0.538 175 F N 2.564 122.607 119.950 0.155 0.000 2.359 175 F HA 0.353 4.880 4.527 0.000 0.000 0.370 175 F C -0.596 175.398 175.800 0.323 0.000 1.077 175 F CA -0.909 57.178 58.000 0.145 0.000 1.136 175 F CB 0.276 39.272 39.000 -0.006 0.000 1.387 175 F HN -0.287 nan 8.300 nan 0.000 0.468 176 K N 6.421 126.925 120.400 0.173 0.000 2.371 176 K HA 0.387 4.708 4.320 0.001 0.000 0.251 176 K C -2.212 174.456 176.600 0.113 0.000 0.934 176 K CA -1.877 54.524 56.287 0.190 0.000 0.798 176 K CB 2.275 34.864 32.500 0.147 0.000 1.204 176 K HN 0.107 nan 8.250 nan 0.000 0.427 177 P HA -0.157 nan 4.420 nan 0.000 0.218 177 P C 0.150 177.463 177.300 0.022 0.000 1.148 177 P CA 1.207 64.175 63.100 -0.220 0.000 0.822 177 P CB 0.303 31.654 31.700 -0.582 0.000 0.784 178 D N -0.973 119.467 120.400 0.065 0.000 2.277 178 D HA -0.096 4.544 4.640 0.001 0.000 0.208 178 D C 0.921 177.451 176.300 0.384 0.000 0.962 178 D CA 1.251 55.361 54.000 0.183 0.000 0.865 178 D CB -0.170 40.703 40.800 0.121 0.000 0.939 178 D HN 0.374 nan 8.370 nan 0.000 0.510 179 D N -2.232 118.372 120.400 0.340 0.000 2.516 179 D HA -0.025 4.615 4.640 0.001 0.000 0.241 179 D C 0.421 176.987 176.300 0.443 0.000 1.246 179 D CA -0.198 54.097 54.000 0.492 0.000 0.808 179 D CB -0.585 40.473 40.800 0.430 0.000 1.147 179 D HN -0.197 nan 8.370 nan 0.000 0.527 180 T N 0.843 115.569 114.554 0.286 0.000 2.934 180 T HA 0.088 4.439 4.350 0.001 0.000 0.306 180 T C 1.051 175.906 174.700 0.257 0.000 1.042 180 T CA -0.031 62.229 62.100 0.266 0.000 1.145 180 T CB 0.283 69.311 68.868 0.266 0.000 0.982 180 T HN 0.181 nan 8.240 nan 0.000 0.544 181 L N 3.960 125.323 121.223 0.232 0.000 2.627 181 L HA 0.303 4.643 4.340 0.001 0.000 0.232 181 L C 1.626 178.571 176.870 0.125 0.000 1.150 181 L CA -0.453 54.506 54.840 0.198 0.000 0.917 181 L CB -0.723 41.428 42.059 0.152 0.000 1.104 181 L HN 0.717 nan 8.230 nan 0.000 0.445 182 A N 0.397 123.283 122.820 0.109 0.000 2.483 182 A HA 0.353 4.674 4.320 0.001 0.000 0.238 182 A C 0.535 178.127 177.584 0.013 0.000 1.070 182 A CA 0.188 52.175 52.037 -0.083 0.000 0.770 182 A CB 0.171 18.999 19.000 -0.287 0.000 1.008 182 A HN 0.343 nan 8.150 nan 0.000 0.497 183 S N 0.438 116.081 115.700 -0.095 0.000 2.542 183 S HA 0.674 5.145 4.470 0.001 0.000 0.293 183 S C -0.790 173.820 174.600 0.017 0.000 1.089 183 S CA -0.737 57.486 58.200 0.038 0.000 0.961 183 S CB 1.513 64.760 63.200 0.079 0.000 1.062 183 S HN 0.799 nan 8.310 nan 0.000 0.483 184 V N 2.298 122.153 119.914 -0.098 0.000 2.435 184 V HA 0.576 4.697 4.120 0.001 0.000 0.290 184 V C -0.560 175.438 176.094 -0.159 0.000 1.030 184 V CA -0.607 61.598 62.300 -0.158 0.000 0.881 184 V CB 1.480 33.009 31.823 -0.489 0.000 0.983 184 V HN 0.841 nan 8.190 nan 0.000 0.445 185 V N 6.119 126.032 119.914 -0.002 0.000 2.444 185 V HA 0.448 4.569 4.120 0.001 0.000 0.294 185 V C -0.266 175.903 176.094 0.125 0.000 1.022 185 V CA -0.553 61.763 62.300 0.026 0.000 0.850 185 V CB 1.719 33.552 31.823 0.017 0.000 0.992 185 V HN 0.651 nan 8.190 nan 0.000 0.426 186 L N 6.250 127.613 121.223 0.233 0.000 2.288 186 L HA 0.535 4.876 4.340 0.001 0.000 0.283 186 L C -0.449 176.650 176.870 0.381 0.000 1.072 186 L CA -0.061 54.987 54.840 0.347 0.000 0.862 186 L CB 0.366 42.682 42.059 0.428 0.000 1.245 186 L HN 0.503 nan 8.230 nan 0.000 0.432 187 I N 3.246 123.957 120.570 0.236 0.000 2.331 187 I HA 0.339 4.509 4.170 0.001 0.000 0.292 187 I C 0.401 176.509 176.117 -0.015 0.000 0.998 187 I CA -0.354 60.960 61.300 0.025 0.000 1.267 187 I CB 1.346 39.305 38.000 -0.068 0.000 1.386 187 I HN 0.558 nan 8.210 nan 0.000 0.476 188 R N 6.197 126.489 120.500 -0.346 0.000 2.229 188 R HA 0.351 4.692 4.340 0.001 0.000 0.332 188 R C -1.701 174.422 176.300 -0.295 0.000 0.989 188 R CA -0.510 55.345 56.100 -0.408 0.000 0.842 188 R CB 0.696 30.534 30.300 -0.769 0.000 1.119 188 R HN 0.456 nan 8.270 nan 0.000 0.456 189 Y N 6.379 126.666 120.300 -0.020 0.000 2.353 189 Y HA 0.325 4.875 4.550 0.000 0.000 0.340 189 Y C -1.793 174.147 175.900 0.067 0.000 0.972 189 Y CA -2.165 55.963 58.100 0.048 0.000 1.157 189 Y CB 1.485 39.989 38.460 0.072 0.000 1.157 189 Y HN 0.514 nan 8.280 nan 0.000 0.495 190 P HA 0.056 nan 4.420 nan 0.000 0.282 190 P C -1.246 176.210 177.300 0.260 0.000 1.259 190 P CA -0.457 62.738 63.100 0.159 0.000 0.826 190 P CB 1.329 33.052 31.700 0.039 0.000 1.064 191 Y N 2.522 122.894 120.300 0.120 0.000 2.335 191 Y HA 0.440 4.991 4.550 0.002 0.000 0.331 191 Y C -0.855 175.115 175.900 0.116 0.000 1.094 191 Y CA 0.077 58.263 58.100 0.142 0.000 1.253 191 Y CB 0.259 38.767 38.460 0.080 0.000 1.203 191 Y HN 0.171 nan 8.280 nan 0.000 0.508 192 L N 6.183 127.098 121.223 -0.513 0.000 2.408 192 L HA 0.375 4.715 4.340 0.001 0.000 0.268 192 L C -1.470 175.094 176.870 -0.510 0.000 0.986 192 L CA -0.910 53.658 54.840 -0.453 0.000 0.820 192 L CB 2.092 43.890 42.059 -0.435 0.000 1.303 192 L HN 0.570 nan 8.230 nan 0.000 0.411 193 D N 3.949 124.145 120.400 -0.341 0.000 2.402 193 D HA 0.442 5.082 4.640 0.001 0.000 0.252 193 D C -2.238 174.036 176.300 -0.044 0.000 1.294 193 D CA -0.932 52.981 54.000 -0.145 0.000 0.948 193 D CB 1.549 42.321 40.800 -0.047 0.000 1.202 193 D HN 0.247 nan 8.370 nan 0.000 0.561 194 P HA 0.265 nan 4.420 nan 0.000 0.277 194 P C -1.076 176.236 177.300 0.021 0.000 1.240 194 P CA -0.475 62.637 63.100 0.020 0.000 0.798 194 P CB 0.636 32.351 31.700 0.025 0.000 0.979 195 Y N 3.143 123.438 120.300 -0.008 0.000 2.365 195 Y HA 0.252 4.803 4.550 0.001 0.000 0.340 195 Y C -1.796 174.087 175.900 -0.028 0.000 1.016 195 Y CA -2.077 56.039 58.100 0.026 0.000 1.196 195 Y CB 0.581 39.162 38.460 0.202 0.000 1.167 195 Y HN 0.284 nan 8.280 nan 0.000 0.509 196 P HA 0.036 nan 4.420 nan 0.000 0.276 196 P C 0.057 177.393 177.300 0.060 0.000 1.235 196 P CA -0.011 63.102 63.100 0.022 0.000 0.772 196 P CB 1.286 32.960 31.700 -0.043 0.000 0.871 197 E N 2.615 122.806 120.200 -0.015 0.000 2.160 197 E HA -0.162 4.188 4.350 0.001 0.000 0.195 197 E C 1.862 178.428 176.600 -0.056 0.000 0.991 197 E CA 1.535 57.886 56.400 -0.082 0.000 0.810 197 E CB -0.538 29.112 29.700 -0.084 0.000 0.742 197 E HN 0.611 nan 8.360 nan 0.000 0.466 198 A N 0.980 123.788 122.820 -0.021 0.000 2.067 198 A HA 0.011 4.332 4.320 0.001 0.000 0.219 198 A C 2.160 179.753 177.584 0.014 0.000 1.158 198 A CA 1.412 53.443 52.037 -0.010 0.000 0.661 198 A CB -0.175 18.823 19.000 -0.004 0.000 0.801 198 A HN 0.201 nan 8.150 nan 0.000 0.452 199 A N -0.836 122.013 122.820 0.048 0.000 2.307 199 A HA 0.492 4.813 4.320 0.001 0.000 0.218 199 A C 0.502 178.170 177.584 0.140 0.000 1.228 199 A CA -0.046 52.064 52.037 0.121 0.000 0.857 199 A CB -0.274 18.824 19.000 0.164 0.000 0.897 199 A HN 0.397 nan 8.150 nan 0.000 0.495 200 I N 0.626 121.186 120.570 -0.017 0.000 2.389 200 I HA 0.264 4.434 4.170 0.001 0.000 0.288 200 I C -0.495 175.563 176.117 -0.099 0.000 0.999 200 I CA -0.603 60.596 61.300 -0.168 0.000 1.129 200 I CB 1.907 39.583 38.000 -0.540 0.000 1.288 200 I HN 0.050 nan 8.210 nan 0.000 0.444 201 K N 3.730 124.105 120.400 -0.042 0.000 2.095 201 K HA 0.638 4.959 4.320 0.001 0.000 0.252 201 K C -0.572 176.003 176.600 -0.042 0.000 0.977 201 K CA -0.619 55.649 56.287 -0.032 0.000 0.900 201 K CB 1.395 33.889 32.500 -0.011 0.000 1.060 201 K HN 0.421 nan 8.250 nan 0.000 0.449 202 T N 1.072 115.604 114.554 -0.036 0.000 2.809 202 T HA 0.466 4.816 4.350 0.001 0.000 0.284 202 T C -0.489 174.203 174.700 -0.013 0.000 0.992 202 T CA -0.786 61.295 62.100 -0.031 0.000 0.957 202 T CB 1.537 70.382 68.868 -0.038 0.000 0.942 202 T HN 0.668 nan 8.240 nan 0.000 0.439 203 A N 2.117 124.928 122.820 -0.015 0.000 2.313 203 A HA 0.718 5.039 4.320 0.001 0.000 0.261 203 A C 1.744 179.326 177.584 -0.003 0.000 1.090 203 A CA 0.000 52.031 52.037 -0.010 0.000 0.807 203 A CB -0.178 18.781 19.000 -0.068 0.000 1.055 203 A HN 1.032 nan 8.150 nan 0.000 0.492 204 A N 0.352 123.179 122.820 0.013 0.000 1.978 204 A HA -0.143 4.177 4.320 0.001 0.000 0.220 204 A C 1.385 178.972 177.584 0.005 0.000 1.170 204 A CA 2.107 54.152 52.037 0.014 0.000 0.636 204 A CB -0.662 18.352 19.000 0.023 0.000 0.810 204 A HN 0.918 nan 8.150 nan 0.000 0.448 205 D N -2.332 118.067 120.400 -0.002 0.000 2.336 205 D HA 0.284 4.925 4.640 0.001 0.000 0.229 205 D C 1.141 177.438 176.300 -0.005 0.000 1.061 205 D CA 0.975 54.976 54.000 0.001 0.000 0.875 205 D CB -0.494 40.313 40.800 0.013 0.000 0.904 205 D HN 0.756 nan 8.370 nan 0.000 0.525 206 G N -0.691 108.102 108.800 -0.011 0.000 2.195 206 G HA2 -0.263 3.698 3.960 0.001 0.000 0.246 206 G HA3 -0.263 3.698 3.960 0.001 0.000 0.246 206 G C 0.441 175.335 174.900 -0.010 0.000 0.984 206 G CA 0.227 45.321 45.100 -0.009 0.000 0.633 206 G HN 0.459 nan 8.290 nan 0.000 0.525 207 T N 2.387 116.930 114.554 -0.019 0.000 2.888 207 T HA 0.398 4.749 4.350 0.001 0.000 0.301 207 T C 0.590 175.290 174.700 0.001 0.000 1.001 207 T CA 0.295 62.388 62.100 -0.012 0.000 1.147 207 T CB 0.978 69.816 68.868 -0.050 0.000 0.931 207 T HN 0.362 nan 8.240 nan 0.000 0.541 208 K N 3.263 123.688 120.400 0.042 0.000 2.322 208 K HA 0.421 4.742 4.320 0.001 0.000 0.283 208 K C -0.394 176.280 176.600 0.123 0.000 1.042 208 K CA -0.204 56.117 56.287 0.056 0.000 0.958 208 K CB 0.538 33.090 32.500 0.085 0.000 0.984 208 K HN 0.446 nan 8.250 nan 0.000 0.473 209 L N 1.250 122.529 121.223 0.092 0.000 2.370 209 L HA 0.264 4.605 4.340 0.001 0.000 0.266 209 L C 0.728 177.709 176.870 0.186 0.000 1.002 209 L CA -0.559 54.357 54.840 0.127 0.000 0.818 209 L CB 2.170 44.269 42.059 0.068 0.000 1.325 209 L HN 0.617 nan 8.230 nan 0.000 0.418 210 S N 0.967 116.814 115.700 0.244 0.000 2.486 210 S HA 0.222 4.693 4.470 0.001 0.000 0.220 210 S C -0.372 174.461 174.600 0.389 0.000 1.011 210 S CA 0.389 58.791 58.200 0.337 0.000 0.921 210 S CB 0.234 63.663 63.200 0.380 0.000 0.785 210 S HN 0.418 nan 8.310 nan 0.000 0.517 211 F N 1.756 121.788 119.950 0.138 0.000 2.605 211 F HA 0.393 4.921 4.527 0.002 0.000 0.320 211 F C -0.447 175.406 175.800 0.089 0.000 1.159 211 F CA -0.914 57.145 58.000 0.098 0.000 0.999 211 F CB 1.138 40.204 39.000 0.109 0.000 1.258 211 F HN -0.212 nan 8.300 nan 0.000 0.464 212 E N 3.993 123.935 120.200 -0.430 0.000 2.376 212 E HA 0.027 4.378 4.350 0.001 0.000 0.254 212 E C -0.420 176.135 176.600 -0.075 0.000 1.213 212 E CA -0.258 55.999 56.400 -0.238 0.000 0.945 212 E CB 0.513 30.011 29.700 -0.337 0.000 1.057 212 E HN 0.671 nan 8.360 nan 0.000 0.479 213 W N 2.801 124.097 121.300 -0.006 0.000 2.231 213 W HA 0.092 4.753 4.660 0.001 0.000 0.341 213 W C -0.112 176.477 176.519 0.116 0.000 1.298 213 W CA 0.046 57.442 57.345 0.085 0.000 1.266 213 W CB -0.297 29.236 29.460 0.121 0.000 1.172 213 W HN 0.484 nan 8.180 nan 0.000 0.568 214 H N -0.540 118.618 119.070 0.147 0.000 2.987 214 H HA 0.404 4.961 4.556 0.001 0.000 0.316 214 H C -1.693 173.691 175.328 0.093 0.000 1.380 214 H CA -0.941 55.101 56.048 -0.010 0.000 1.160 214 H CB 0.789 30.503 29.762 -0.079 0.000 1.865 214 H HN 0.555 nan 8.280 nan 0.000 0.521 215 E N 0.928 121.208 120.200 0.133 0.000 2.204 215 E HA 0.201 4.552 4.350 0.001 0.000 0.276 215 E C -0.819 175.941 176.600 0.268 0.000 0.974 215 E CA -0.932 55.561 56.400 0.155 0.000 0.815 215 E CB 1.419 31.231 29.700 0.187 0.000 1.119 215 E HN 0.360 nan 8.360 nan 0.000 0.393 216 D N 1.155 121.758 120.400 0.339 0.000 2.372 216 D HA 0.059 4.700 4.640 0.001 0.000 0.243 216 D C -0.495 175.930 176.300 0.209 0.000 1.121 216 D CA -0.094 54.111 54.000 0.341 0.000 0.898 216 D CB 1.161 42.205 40.800 0.406 0.000 1.202 216 D HN 0.018 nan 8.370 nan 0.000 0.428 217 V N 2.473 122.429 119.914 0.069 0.000 2.322 217 V HA 0.387 4.507 4.120 0.001 0.000 0.258 217 V C 0.220 176.382 176.094 0.114 0.000 1.074 217 V CA 0.032 62.347 62.300 0.024 0.000 0.909 217 V CB -0.474 31.220 31.823 -0.216 0.000 1.090 217 V HN 0.716 nan 8.190 nan 0.000 0.486 218 S N 3.528 119.426 115.700 0.331 0.000 2.645 218 S HA 0.411 4.882 4.470 0.001 0.000 0.268 218 S C -0.256 174.489 174.600 0.243 0.000 1.110 218 S CA -0.606 57.775 58.200 0.301 0.000 0.823 218 S CB 1.568 64.914 63.200 0.243 0.000 1.091 218 S HN 0.289 nan 8.310 nan 0.000 0.466 219 L N 1.218 122.513 121.223 0.121 0.000 2.022 219 L HA 0.526 4.866 4.340 0.001 0.000 0.204 219 L C 0.618 177.362 176.870 -0.210 0.000 1.076 219 L CA 1.868 56.681 54.840 -0.045 0.000 0.749 219 L CB -0.542 41.409 42.059 -0.179 0.000 0.903 219 L HN 0.854 nan 8.230 nan 0.000 0.439 220 I N -4.601 115.808 120.570 -0.268 0.000 3.042 220 I HA 0.511 4.682 4.170 0.001 0.000 0.310 220 I C -0.935 175.084 176.117 -0.163 0.000 1.117 220 I CA -0.597 60.535 61.300 -0.279 0.000 1.003 220 I CB 2.091 39.835 38.000 -0.427 0.000 1.228 220 I HN -0.211 nan 8.210 nan 0.000 0.443 221 T N 3.013 117.488 114.554 -0.132 0.000 2.807 221 T HA 0.580 4.931 4.350 0.001 0.000 0.279 221 T C -0.655 173.961 174.700 -0.140 0.000 0.993 221 T CA -0.470 61.562 62.100 -0.113 0.000 0.970 221 T CB 1.889 70.751 68.868 -0.009 0.000 0.950 221 T HN 0.433 nan 8.240 nan 0.000 0.441 222 V N 4.594 124.445 119.914 -0.106 0.000 2.305 222 V HA 0.457 4.577 4.120 0.001 0.000 0.275 222 V C -0.793 175.384 176.094 0.139 0.000 1.020 222 V CA -0.737 61.556 62.300 -0.011 0.000 0.811 222 V CB 1.027 32.832 31.823 -0.031 0.000 1.031 222 V HN 0.667 nan 8.190 nan 0.000 0.439 223 L N 5.725 127.063 121.223 0.193 0.000 2.333 223 L HA 0.620 4.961 4.340 0.001 0.000 0.280 223 L C -0.980 176.006 176.870 0.192 0.000 1.004 223 L CA -0.442 54.499 54.840 0.168 0.000 0.820 223 L CB 1.475 43.557 42.059 0.038 0.000 1.247 223 L HN 0.607 nan 8.230 nan 0.000 0.416 224 Y N 4.597 124.914 120.300 0.028 0.000 2.320 224 Y HA 0.635 5.186 4.550 0.002 0.000 0.334 224 Y C -0.705 175.175 175.900 -0.033 0.000 1.055 224 Y CA -0.124 57.866 58.100 -0.183 0.000 1.143 224 Y CB 1.017 39.304 38.460 -0.288 0.000 1.193 224 Y HN 0.689 nan 8.280 nan 0.000 0.477 225 Q N 3.296 122.521 119.800 -0.959 0.000 2.421 225 Q HA 0.406 4.747 4.340 0.001 0.000 0.280 225 Q C -0.645 174.811 176.000 -0.908 0.000 1.085 225 Q CA -1.229 54.173 55.803 -0.668 0.000 0.807 225 Q CB 2.344 30.935 28.738 -0.246 0.000 1.405 225 Q HN 0.771 nan 8.270 nan 0.000 0.419 226 S N 1.406 116.881 115.700 -0.374 0.000 2.572 226 S HA -0.061 4.409 4.470 0.001 0.000 0.262 226 S C 0.520 175.022 174.600 -0.163 0.000 1.375 226 S CA -0.158 57.946 58.200 -0.160 0.000 0.996 226 S CB 0.089 63.283 63.200 -0.011 0.000 0.892 226 S HN 0.583 nan 8.310 nan 0.000 0.562 227 N N 1.227 119.873 118.700 -0.091 0.000 3.243 227 N HA 0.189 4.930 4.740 0.001 0.000 0.310 227 N C -1.439 174.029 175.510 -0.071 0.000 1.313 227 N CA -0.059 52.940 53.050 -0.084 0.000 1.204 227 N CB -0.552 37.901 38.487 -0.058 0.000 1.483 227 N HN 0.271 nan 8.380 nan 0.000 0.553 228 V N 1.544 121.410 119.914 -0.080 0.000 2.482 228 V HA 0.246 4.367 4.120 0.001 0.000 0.295 228 V C 0.017 176.055 176.094 -0.093 0.000 1.026 228 V CA -1.031 61.218 62.300 -0.083 0.000 0.856 228 V CB 1.637 33.410 31.823 -0.084 0.000 1.001 228 V HN 0.292 nan 8.190 nan 0.000 0.424 229 Q N 3.743 123.492 119.800 -0.085 0.000 2.300 229 Q HA 0.093 4.434 4.340 0.001 0.000 0.280 229 Q C 0.456 176.398 176.000 -0.097 0.000 1.033 229 Q CA 1.092 56.849 55.803 -0.077 0.000 0.903 229 Q CB 0.877 29.577 28.738 -0.063 0.000 1.195 229 Q HN 1.081 nan 8.270 nan 0.000 0.386 230 N N 2.298 120.945 118.700 -0.089 0.000 1.963 230 N HA 0.089 4.830 4.740 0.001 0.000 0.244 230 N C -0.473 175.004 175.510 -0.054 0.000 1.288 230 N CA -0.250 52.741 53.050 -0.099 0.000 0.800 230 N CB -0.058 38.334 38.487 -0.158 0.000 1.293 230 N HN 0.310 nan 8.380 nan 0.000 0.483 231 L N 1.496 122.690 121.223 -0.048 0.000 2.395 231 L HA 0.403 4.744 4.340 0.001 0.000 0.269 231 L C -0.282 176.569 176.870 -0.033 0.000 1.133 231 L CA -0.233 54.593 54.840 -0.024 0.000 0.812 231 L CB 1.280 43.287 42.059 -0.087 0.000 1.125 231 L HN 0.285 nan 8.230 nan 0.000 0.452 232 Q N 1.776 121.602 119.800 0.044 0.000 2.372 232 Q HA 0.564 4.904 4.340 0.001 0.000 0.273 232 Q C -1.369 174.752 176.000 0.200 0.000 1.078 232 Q CA -0.659 55.203 55.803 0.100 0.000 0.806 232 Q CB 3.482 32.312 28.738 0.155 0.000 1.332 232 Q HN 0.403 nan 8.270 nan 0.000 0.435 233 V N 1.437 121.433 119.914 0.138 0.000 2.555 233 V HA 0.305 4.426 4.120 0.001 0.000 0.302 233 V C -0.850 175.252 176.094 0.013 0.000 1.038 233 V CA -0.476 61.910 62.300 0.143 0.000 0.887 233 V CB 1.839 33.691 31.823 0.047 0.000 0.991 233 V HN 0.822 nan 8.190 nan 0.000 0.434 234 E N 3.945 124.017 120.200 -0.213 0.000 2.223 234 E HA 0.449 4.799 4.350 0.001 0.000 0.282 234 E C -0.109 176.344 176.600 -0.245 0.000 1.046 234 E CA -0.105 55.920 56.400 -0.625 0.000 0.857 234 E CB 0.908 30.121 29.700 -0.812 0.000 1.055 234 E HN 0.958 nan 8.360 nan 0.000 0.409 235 T N 0.346 114.774 114.554 -0.209 0.000 2.807 235 T HA 0.555 4.906 4.350 0.001 0.000 0.277 235 T C 1.030 175.660 174.700 -0.117 0.000 1.006 235 T CA -0.169 61.865 62.100 -0.110 0.000 1.006 235 T CB 1.314 70.148 68.868 -0.057 0.000 1.274 235 T HN 0.320 nan 8.240 nan 0.000 0.569 236 A N 0.085 122.861 122.820 -0.073 0.000 2.019 236 A HA 0.331 4.651 4.320 0.001 0.000 0.219 236 A C 2.270 179.821 177.584 -0.056 0.000 1.164 236 A CA 1.523 53.523 52.037 -0.063 0.000 0.644 236 A CB -1.350 17.625 19.000 -0.041 0.000 0.805 236 A HN 1.293 nan 8.150 nan 0.000 0.449 237 A N -1.396 121.395 122.820 -0.048 0.000 2.278 237 A HA 0.493 4.814 4.320 0.001 0.000 0.212 237 A C 1.280 178.844 177.584 -0.035 0.000 1.213 237 A CA 1.119 53.136 52.037 -0.033 0.000 0.840 237 A CB -1.085 17.904 19.000 -0.019 0.000 0.866 237 A HN 2.039 nan 8.150 nan 0.000 0.489 238 G N -1.670 107.087 108.800 -0.072 0.000 2.549 238 G HA2 -0.091 3.869 3.960 0.001 0.000 0.404 238 G HA3 -0.091 3.869 3.960 0.001 0.000 0.404 238 G C -0.596 174.241 174.900 -0.105 0.000 1.292 238 G CA -0.658 44.399 45.100 -0.072 0.000 0.935 238 G HN 0.289 nan 8.290 nan 0.000 0.512 239 Y N 1.733 122.027 120.300 -0.009 0.000 2.442 239 Y HA 0.482 5.033 4.550 0.001 0.000 0.330 239 Y C 1.357 177.255 175.900 -0.002 0.000 1.129 239 Y CA 0.713 58.813 58.100 0.001 0.000 1.365 239 Y CB 0.901 39.366 38.460 0.008 0.000 1.233 239 Y HN 0.531 nan 8.280 nan 0.000 0.529 240 Q N 2.017 121.891 119.800 0.123 0.000 2.394 240 Q HA 0.281 4.622 4.340 0.001 0.000 0.273 240 Q C -1.466 174.560 176.000 0.044 0.000 1.089 240 Q CA -1.263 54.577 55.803 0.062 0.000 0.812 240 Q CB 2.083 30.832 28.738 0.020 0.000 1.353 240 Q HN 0.533 nan 8.270 nan 0.000 0.438 241 D N 1.835 122.247 120.400 0.019 0.000 2.351 241 D HA 0.229 4.870 4.640 0.001 0.000 0.251 241 D C -0.431 175.845 176.300 -0.040 0.000 1.137 241 D CA 0.152 54.147 54.000 -0.008 0.000 0.879 241 D CB 0.841 41.637 40.800 -0.006 0.000 1.181 241 D HN 0.343 nan 8.370 nan 0.000 0.448 242 I N 2.878 123.396 120.570 -0.087 0.000 2.352 242 I HA 0.027 4.197 4.170 0.001 0.000 0.290 242 I C 1.259 177.358 176.117 -0.030 0.000 1.036 242 I CA -0.595 60.637 61.300 -0.113 0.000 1.336 242 I CB 0.537 38.365 38.000 -0.287 0.000 1.407 242 I HN 0.295 nan 8.210 nan 0.000 0.497 243 E N 6.501 126.720 120.200 0.031 0.000 2.413 243 E HA 0.303 4.654 4.350 0.001 0.000 0.263 243 E C -0.382 176.269 176.600 0.085 0.000 1.015 243 E CA -0.703 55.721 56.400 0.041 0.000 0.916 243 E CB 0.934 30.658 29.700 0.040 0.000 0.947 243 E HN 0.606 nan 8.360 nan 0.000 0.440 244 A N 2.680 125.504 122.820 0.007 0.000 2.351 244 A HA 0.239 4.559 4.320 0.001 0.000 0.257 244 A C -0.276 177.222 177.584 -0.143 0.000 1.087 244 A CA -0.315 51.713 52.037 -0.015 0.000 0.798 244 A CB 0.729 19.690 19.000 -0.065 0.000 1.033 244 A HN 0.741 nan 8.150 nan 0.000 0.488 245 D N 0.687 120.934 120.400 -0.254 0.000 2.365 245 D HA 0.140 4.781 4.640 0.001 0.000 0.235 245 D C -0.717 175.422 176.300 -0.269 0.000 1.368 245 D CA -0.340 53.404 54.000 -0.426 0.000 1.001 245 D CB 0.927 41.122 40.800 -1.009 0.000 1.364 245 D HN 0.501 nan 8.370 nan 0.000 0.577 246 D N 1.526 121.822 120.400 -0.172 0.000 2.324 246 D HA -0.067 4.573 4.640 0.001 0.000 0.235 246 D C 1.219 177.557 176.300 0.063 0.000 1.095 246 D CA 0.298 54.227 54.000 -0.118 0.000 0.871 246 D CB -0.044 40.715 40.800 -0.068 0.000 0.906 246 D HN 0.313 nan 8.370 nan 0.000 0.522 247 T N -4.293 110.271 114.554 0.016 0.000 3.014 247 T HA 0.325 4.675 4.350 0.001 0.000 0.250 247 T C 1.065 175.907 174.700 0.238 0.000 1.060 247 T CA 0.138 62.305 62.100 0.112 0.000 1.040 247 T CB 0.324 69.221 68.868 0.047 0.000 0.971 247 T HN 0.117 nan 8.240 nan 0.000 0.497 248 G N -0.520 108.365 108.800 0.141 0.000 2.597 248 G HA2 0.601 4.561 3.960 0.001 0.000 0.317 248 G HA3 0.601 4.561 3.960 0.001 0.000 0.317 248 G C -1.765 173.263 174.900 0.213 0.000 1.230 248 G CA -1.042 44.246 45.100 0.314 0.000 0.996 248 G HN 0.294 nan 8.290 nan 0.000 0.490 249 Y N -0.591 119.878 120.300 0.280 0.000 2.341 249 Y HA 0.418 4.968 4.550 0.000 0.000 0.337 249 Y C 0.193 176.134 175.900 0.069 0.000 1.014 249 Y CA -0.536 57.648 58.100 0.140 0.000 1.111 249 Y CB 2.070 40.518 38.460 -0.020 0.000 1.194 249 Y HN 0.385 nan 8.280 nan 0.000 0.462 250 L N 5.622 126.859 121.223 0.024 0.000 2.319 250 L HA 0.417 4.758 4.340 0.001 0.000 0.280 250 L C -1.103 175.617 176.870 -0.250 0.000 1.099 250 L CA -0.075 54.543 54.840 -0.369 0.000 0.828 250 L CB -0.025 41.793 42.059 -0.402 0.000 1.150 250 L HN 0.371 nan 8.230 nan 0.000 0.442 251 I N 5.805 126.087 120.570 -0.480 0.000 2.474 251 I HA 0.489 4.659 4.170 0.001 0.000 0.294 251 I C -0.434 175.356 176.117 -0.544 0.000 1.005 251 I CA -0.519 60.440 61.300 -0.569 0.000 1.113 251 I CB 1.419 38.785 38.000 -1.057 0.000 1.289 251 I HN 0.784 nan 8.210 nan 0.000 0.436 252 N N 4.171 122.602 118.700 -0.448 0.000 2.610 252 N HA 0.365 5.106 4.740 0.001 0.000 0.264 252 N C -1.324 173.985 175.510 -0.335 0.000 1.348 252 N CA -0.413 52.294 53.050 -0.572 0.000 0.819 252 N CB 1.810 39.579 38.487 -1.197 0.000 1.521 252 N HN 0.415 nan 8.380 nan 0.000 0.497 253 C N 0.183 119.311 119.300 -0.287 0.000 2.539 253 C HA 0.736 5.196 4.460 0.001 0.000 0.392 253 C C 1.434 176.358 174.990 -0.110 0.000 1.269 253 C CA 0.002 58.895 59.018 -0.208 0.000 2.250 253 C CB 0.286 27.944 27.740 -0.137 0.000 2.584 253 C HN 0.767 nan 8.230 nan 0.000 0.589 254 G N 0.776 109.552 108.800 -0.040 0.000 2.552 254 G HA2 0.439 4.400 3.960 0.001 0.000 0.318 254 G HA3 0.439 4.400 3.960 0.001 0.000 0.318 254 G C 0.841 175.800 174.900 0.099 0.000 1.240 254 G CA 0.268 45.420 45.100 0.086 0.000 1.002 254 G HN 0.849 nan 8.290 nan 0.000 0.493 255 S N -1.467 114.348 115.700 0.193 0.000 2.474 255 S HA -0.164 4.307 4.470 0.001 0.000 0.235 255 S C 1.862 176.497 174.600 0.058 0.000 0.997 255 S CA 1.005 59.309 58.200 0.174 0.000 0.949 255 S CB -0.455 62.897 63.200 0.254 0.000 0.766 255 S HN 0.566 nan 8.310 nan 0.000 0.517 256 Y N 1.596 121.734 120.300 -0.270 0.000 2.242 256 Y HA -0.009 4.541 4.550 0.001 0.000 0.291 256 Y C 2.421 178.219 175.900 -0.170 0.000 1.137 256 Y CA 1.632 59.411 58.100 -0.535 0.000 1.181 256 Y CB -0.380 37.584 38.460 -0.828 0.000 0.989 256 Y HN 0.322 nan 8.280 nan 0.000 0.527 257 M N 0.091 119.669 119.600 -0.036 0.000 2.159 257 M HA -0.100 4.380 4.480 0.001 0.000 0.263 257 M C 2.217 178.477 176.300 -0.067 0.000 1.063 257 M CA 1.993 57.250 55.300 -0.071 0.000 1.110 257 M CB -0.683 31.849 32.600 -0.113 0.000 1.374 257 M HN 0.241 nan 8.290 nan 0.000 0.411 258 A N -1.370 121.431 122.820 -0.031 0.000 1.902 258 A HA -0.236 4.085 4.320 0.001 0.000 0.217 258 A C 2.082 179.625 177.584 -0.067 0.000 1.181 258 A CA 2.200 54.227 52.037 -0.017 0.000 0.623 258 A CB -1.257 17.761 19.000 0.031 0.000 0.818 258 A HN 0.750 nan 8.150 nan 0.000 0.443 259 H N -0.101 118.848 119.070 -0.202 0.000 2.321 259 H HA 0.016 4.573 4.556 0.001 0.000 0.300 259 H C 1.699 176.847 175.328 -0.299 0.000 1.087 259 H CA 1.949 57.847 56.048 -0.251 0.000 1.319 259 H CB -0.272 29.282 29.762 -0.346 0.000 1.379 259 H HN 0.352 nan 8.280 nan 0.000 0.501 260 L N -0.196 120.778 121.223 -0.416 0.000 2.201 260 L HA -0.085 4.256 4.340 0.001 0.000 0.212 260 L C 2.021 178.531 176.870 -0.600 0.000 1.105 260 L CA 1.642 56.241 54.840 -0.401 0.000 0.775 260 L CB -0.352 41.645 42.059 -0.103 0.000 0.913 260 L HN 0.522 nan 8.230 nan 0.000 0.440 261 T N -4.822 109.417 114.554 -0.526 0.000 3.105 261 T HA 0.086 4.437 4.350 0.001 0.000 0.253 261 T C 0.854 175.317 174.700 -0.394 0.000 1.047 261 T CA -0.045 61.658 62.100 -0.661 0.000 0.944 261 T CB -0.176 68.463 68.868 -0.383 0.000 1.016 261 T HN 0.274 nan 8.240 nan 0.000 0.544 262 N N 2.177 120.681 118.700 -0.326 0.000 2.740 262 N HA -0.247 4.493 4.740 0.001 0.000 0.248 262 N C 0.160 175.617 175.510 -0.089 0.000 1.062 262 N CA 1.004 53.934 53.050 -0.200 0.000 0.704 262 N CB -2.111 36.262 38.487 -0.190 0.000 0.968 262 N HN 0.603 nan 8.380 nan 0.000 0.547 263 N N -2.520 116.144 118.700 -0.060 0.000 2.800 263 N HA -0.289 4.451 4.740 0.001 0.000 0.250 263 N C 0.530 176.078 175.510 0.063 0.000 1.078 263 N CA 1.291 54.345 53.050 0.007 0.000 0.804 263 N CB -1.654 36.840 38.487 0.011 0.000 1.135 263 N HN 0.645 nan 8.380 nan 0.000 0.565 264 Y N 0.137 120.384 120.300 -0.088 0.000 2.181 264 Y HA -0.028 4.522 4.550 0.001 0.000 0.288 264 Y C 0.123 176.118 175.900 0.158 0.000 1.146 264 Y CA 1.617 59.692 58.100 -0.042 0.000 1.164 264 Y CB 0.037 38.392 38.460 -0.174 0.000 0.982 264 Y HN 0.157 nan 8.280 nan 0.000 0.515 265 Y N 2.883 123.152 120.300 -0.052 0.000 2.504 265 Y HA 0.335 4.886 4.550 0.001 0.000 0.339 265 Y C 0.055 175.917 175.900 -0.063 0.000 0.974 265 Y CA -1.849 56.191 58.100 -0.101 0.000 1.232 265 Y CB -0.041 38.413 38.460 -0.010 0.000 1.108 265 Y HN -0.034 nan 8.280 nan 0.000 0.509 266 K N 1.662 122.107 120.400 0.076 0.000 2.319 266 K HA 0.484 4.805 4.320 0.001 0.000 0.265 266 K C 0.147 176.758 176.600 0.018 0.000 1.000 266 K CA -0.389 55.920 56.287 0.037 0.000 0.943 266 K CB 0.802 33.312 32.500 0.017 0.000 0.950 266 K HN 0.663 nan 8.250 nan 0.000 0.485 267 A N 4.759 127.599 122.820 0.033 0.000 2.376 267 A HA 0.228 4.548 4.320 0.001 0.000 0.298 267 A C -2.093 175.523 177.584 0.054 0.000 1.271 267 A CA -1.433 50.624 52.037 0.033 0.000 0.926 267 A CB -0.393 18.658 19.000 0.085 0.000 1.141 267 A HN 0.397 nan 8.150 nan 0.000 0.539 268 P HA 0.179 nan 4.420 nan 0.000 0.271 268 P C -0.366 177.099 177.300 0.275 0.000 1.216 268 P CA 0.112 63.272 63.100 0.099 0.000 0.776 268 P CB 0.666 32.395 31.700 0.048 0.000 0.881 269 I N 5.078 125.783 120.570 0.225 0.000 2.471 269 I HA 0.139 4.309 4.170 0.001 0.000 0.286 269 I C 1.209 177.540 176.117 0.357 0.000 1.079 269 I CA 0.233 61.682 61.300 0.249 0.000 1.398 269 I CB 0.001 38.095 38.000 0.157 0.000 1.403 269 I HN 0.525 nan 8.210 nan 0.000 0.530 270 H N 6.283 125.460 119.070 0.177 0.000 2.990 270 H HA 0.766 5.323 4.556 0.001 0.000 0.343 270 H C -1.305 174.173 175.328 0.250 0.000 1.270 270 H CA -1.302 54.888 56.048 0.236 0.000 1.118 270 H CB 1.609 31.511 29.762 0.233 0.000 1.861 270 H HN 0.663 nan 8.280 nan 0.000 0.544 271 R N 0.047 120.749 120.500 0.336 0.000 2.781 271 R HA 0.663 5.004 4.340 0.001 0.000 0.269 271 R C -1.930 174.536 176.300 0.277 0.000 1.025 271 R CA -1.083 55.202 56.100 0.308 0.000 0.914 271 R CB 1.691 32.096 30.300 0.176 0.000 1.236 271 R HN 0.261 nan 8.270 nan 0.000 0.465 272 V N 2.061 122.139 119.914 0.273 0.000 2.350 272 V HA 0.314 4.435 4.120 0.001 0.000 0.285 272 V C -0.063 176.091 176.094 0.100 0.000 1.014 272 V CA -0.911 61.495 62.300 0.178 0.000 0.831 272 V CB 1.402 33.352 31.823 0.213 0.000 1.000 272 V HN 0.614 nan 8.190 nan 0.000 0.433 273 K N 3.074 123.493 120.400 0.032 0.000 2.414 273 K HA 0.048 4.368 4.320 0.001 0.000 0.272 273 K C -0.274 176.341 176.600 0.025 0.000 0.993 273 K CA -0.239 56.065 56.287 0.027 0.000 0.964 273 K CB 0.953 33.443 32.500 -0.016 0.000 0.925 273 K HN 0.698 nan 8.250 nan 0.000 0.487 274 W N 3.830 125.072 121.300 -0.098 0.000 2.303 274 W HA 0.250 4.911 4.660 0.002 0.000 0.318 274 W C -1.159 175.258 176.519 -0.170 0.000 1.362 274 W CA -0.245 57.011 57.345 -0.148 0.000 1.234 274 W CB 0.481 29.837 29.460 -0.173 0.000 1.248 274 W HN 0.107 nan 8.180 nan 0.000 0.546 275 V N 7.247 126.585 119.914 -0.960 0.000 2.623 275 V HA 0.115 4.236 4.120 0.001 0.000 0.304 275 V C -0.332 175.151 176.094 -1.018 0.000 1.054 275 V CA -1.179 60.540 62.300 -0.969 0.000 0.882 275 V CB 1.678 33.226 31.823 -0.459 0.000 1.002 275 V HN 0.514 nan 8.190 nan 0.000 0.424 276 N N 3.617 121.702 118.700 -1.025 0.000 2.807 276 N HA 0.592 5.332 4.740 0.001 0.000 0.259 276 N C -0.444 175.087 175.510 0.036 0.000 1.149 276 N CA 0.223 53.044 53.050 -0.382 0.000 1.042 276 N CB 0.694 39.047 38.487 -0.223 0.000 1.367 276 N HN 0.968 nan 8.380 nan 0.000 0.516 277 A N 1.720 124.587 122.820 0.077 0.000 2.547 277 A HA 0.397 4.717 4.320 0.001 0.000 0.297 277 A C -0.819 176.865 177.584 0.166 0.000 1.056 277 A CA -0.779 51.327 52.037 0.115 0.000 0.688 277 A CB 1.044 20.030 19.000 -0.022 0.000 1.282 277 A HN 0.407 nan 8.150 nan 0.000 0.400 278 E N 1.531 121.832 120.200 0.167 0.000 2.166 278 E HA 0.457 4.808 4.350 0.001 0.000 0.279 278 E C 0.237 176.906 176.600 0.115 0.000 1.095 278 E CA 0.279 56.772 56.400 0.153 0.000 0.888 278 E CB 0.062 29.835 29.700 0.122 0.000 1.041 278 E HN 0.627 nan 8.360 nan 0.000 0.414 279 R N 2.321 122.910 120.500 0.147 0.000 2.766 279 R HA 0.496 4.836 4.340 0.001 0.000 0.270 279 R C -0.952 175.469 176.300 0.202 0.000 1.035 279 R CA -1.044 55.139 56.100 0.138 0.000 0.911 279 R CB 1.084 31.431 30.300 0.078 0.000 1.243 279 R HN 0.367 nan 8.270 nan 0.000 0.460 280 Q N 0.415 120.339 119.800 0.206 0.000 2.365 280 Q HA 0.444 4.784 4.340 0.001 0.000 0.269 280 Q C -1.388 174.756 176.000 0.240 0.000 1.061 280 Q CA -0.996 54.968 55.803 0.268 0.000 0.816 280 Q CB 2.641 31.577 28.738 0.330 0.000 1.325 280 Q HN 0.565 nan 8.270 nan 0.000 0.446 281 S N 2.876 118.740 115.700 0.273 0.000 2.756 281 S HA 0.498 4.968 4.470 0.001 0.000 0.303 281 S C -1.120 173.607 174.600 0.211 0.000 1.135 281 S CA -0.549 57.782 58.200 0.218 0.000 1.066 281 S CB 0.227 63.592 63.200 0.274 0.000 1.008 281 S HN 0.544 nan 8.310 nan 0.000 0.482 282 L N 6.801 128.160 121.223 0.226 0.000 2.502 282 L HA 0.446 4.787 4.340 0.001 0.000 0.247 282 L C -2.337 174.632 176.870 0.165 0.000 1.180 282 L CA -1.768 53.207 54.840 0.225 0.000 0.956 282 L CB 1.019 43.243 42.059 0.276 0.000 1.282 282 L HN 0.412 nan 8.230 nan 0.000 0.470 283 P HA 0.116 nan 4.420 nan 0.000 0.278 283 P C -1.043 176.131 177.300 -0.211 0.000 1.238 283 P CA -0.214 62.754 63.100 -0.221 0.000 0.794 283 P CB 1.331 32.645 31.700 -0.643 0.000 0.955 284 F N 3.419 123.132 119.950 -0.395 0.000 2.402 284 F HA 0.466 4.995 4.527 0.003 0.000 0.355 284 F C -1.130 174.393 175.800 -0.462 0.000 1.123 284 F CA -1.281 56.500 58.000 -0.366 0.000 1.021 284 F CB 0.460 39.302 39.000 -0.263 0.000 1.160 284 F HN 0.055 nan 8.300 nan 0.000 0.451 285 F N 6.055 125.758 119.950 -0.413 0.000 2.404 285 F HA 0.370 4.898 4.527 0.002 0.000 0.358 285 F C -0.064 175.350 175.800 -0.644 0.000 1.120 285 F CA -0.909 56.870 58.000 -0.367 0.000 1.144 285 F CB 0.976 39.867 39.000 -0.183 0.000 1.133 285 F HN 0.061 nan 8.300 nan 0.000 0.495 286 V N 5.240 124.901 119.914 -0.422 0.000 2.370 286 V HA 0.161 4.282 4.120 0.001 0.000 0.257 286 V C -0.080 175.811 176.094 -0.338 0.000 1.064 286 V CA -0.327 61.648 62.300 -0.542 0.000 0.975 286 V CB -0.380 31.083 31.823 -0.600 0.000 1.067 286 V HN 0.611 nan 8.190 nan 0.000 0.485 287 N N 4.475 123.019 118.700 -0.259 0.000 2.370 287 N HA 0.626 5.366 4.740 0.001 0.000 0.303 287 N C -0.189 175.049 175.510 -0.454 0.000 1.103 287 N CA -0.628 52.199 53.050 -0.373 0.000 0.848 287 N CB 2.441 40.905 38.487 -0.038 0.000 1.235 287 N HN 0.355 nan 8.380 nan 0.000 0.496 288 L N -0.127 120.446 121.223 -1.083 0.000 2.855 288 L HA 0.520 4.860 4.340 0.001 0.000 0.204 288 L C 1.588 178.373 176.870 -0.141 0.000 1.206 288 L CA -0.835 53.726 54.840 -0.466 0.000 0.942 288 L CB -0.082 41.673 42.059 -0.506 0.000 1.832 288 L HN 0.444 nan 8.230 nan 0.000 0.522 289 G N -2.099 106.748 108.800 0.078 0.000 2.537 289 G HA2 0.112 4.073 3.960 0.001 0.000 0.273 289 G HA3 0.112 4.073 3.960 0.001 0.000 0.273 289 G C 0.009 175.081 174.900 0.287 0.000 1.189 289 G CA -0.198 45.044 45.100 0.237 0.000 0.881 289 G HN 0.562 nan 8.290 nan 0.000 0.535 290 Y N -0.253 120.197 120.300 0.250 0.000 2.165 290 Y HA -0.140 4.410 4.550 0.001 0.000 0.286 290 Y C 1.940 177.961 175.900 0.202 0.000 1.155 290 Y CA 2.313 60.562 58.100 0.247 0.000 1.164 290 Y CB 0.428 39.091 38.460 0.339 0.000 0.978 290 Y HN 0.406 nan 8.280 nan 0.000 0.513 291 D N -0.731 119.841 120.400 0.286 0.000 2.349 291 D HA 0.078 4.719 4.640 0.001 0.000 0.214 291 D C 0.120 176.506 176.300 0.142 0.000 1.063 291 D CA 0.239 54.344 54.000 0.175 0.000 0.847 291 D CB 0.035 40.963 40.800 0.213 0.000 0.933 291 D HN 0.045 nan 8.370 nan 0.000 0.513 292 S N 0.190 115.982 115.700 0.154 0.000 2.533 292 S HA 0.249 4.720 4.470 0.001 0.000 0.282 292 S C 0.172 174.801 174.600 0.050 0.000 1.304 292 S CA -0.231 58.036 58.200 0.111 0.000 1.063 292 S CB 1.435 64.678 63.200 0.072 0.000 0.881 292 S HN -0.095 nan 8.310 nan 0.000 0.493 293 V N 5.124 125.033 119.914 -0.008 0.000 2.623 293 V HA 0.463 4.584 4.120 0.001 0.000 0.304 293 V C -0.406 175.650 176.094 -0.063 0.000 1.054 293 V CA -0.558 61.770 62.300 0.046 0.000 0.882 293 V CB 1.605 33.473 31.823 0.075 0.000 1.002 293 V HN 0.764 nan 8.190 nan 0.000 0.424 294 I N 3.021 123.599 120.570 0.013 0.000 2.404 294 I HA 0.418 4.589 4.170 0.001 0.000 0.293 294 I C -0.539 175.624 176.117 0.078 0.000 0.992 294 I CA -0.676 60.602 61.300 -0.036 0.000 1.149 294 I CB 1.977 39.953 38.000 -0.040 0.000 1.315 294 I HN 0.513 nan 8.210 nan 0.000 0.446 295 D N 7.976 128.434 120.400 0.097 0.000 2.383 295 D HA 0.189 4.829 4.640 0.001 0.000 0.252 295 D C -2.231 174.183 176.300 0.189 0.000 1.166 295 D CA -0.997 53.073 54.000 0.117 0.000 0.879 295 D CB 0.685 41.545 40.800 0.100 0.000 1.164 295 D HN 0.146 nan 8.370 nan 0.000 0.462 296 P HA 0.186 nan 4.420 nan 0.000 0.269 296 P C -0.595 176.778 177.300 0.122 0.000 1.215 296 P CA -0.172 62.914 63.100 -0.024 0.000 0.780 296 P CB 0.386 31.908 31.700 -0.296 0.000 0.898 297 F N -1.293 118.596 119.950 -0.102 0.000 2.692 297 F HA 0.748 5.275 4.527 0.001 0.000 0.320 297 F C -1.293 174.426 175.800 -0.135 0.000 1.123 297 F CA -1.188 56.750 58.000 -0.104 0.000 0.961 297 F CB 1.218 40.160 39.000 -0.097 0.000 1.383 297 F HN 0.045 nan 8.300 nan 0.000 0.483 298 D N 0.926 121.286 120.400 -0.066 0.000 2.402 298 D HA 0.408 5.048 4.640 0.001 0.000 0.252 298 D C -2.404 173.798 176.300 -0.162 0.000 1.294 298 D CA -2.153 51.730 54.000 -0.196 0.000 0.948 298 D CB 2.181 42.898 40.800 -0.140 0.000 1.202 298 D HN 0.199 nan 8.370 nan 0.000 0.561 299 P HA 0.080 nan 4.420 nan 0.000 0.239 299 P C 0.881 177.896 177.300 -0.474 0.000 1.184 299 P CA 0.454 63.308 63.100 -0.411 0.000 0.760 299 P CB 0.288 31.557 31.700 -0.719 0.000 0.884 300 R N -0.838 119.427 120.500 -0.391 0.000 2.280 300 R HA 0.105 4.445 4.340 0.001 0.000 0.195 300 R C 0.419 176.646 176.300 -0.121 0.000 0.935 300 R CA 0.321 56.292 56.100 -0.214 0.000 1.033 300 R CB 0.171 30.402 30.300 -0.115 0.000 0.964 300 R HN 0.206 nan 8.270 nan 0.000 0.489 301 E N 0.457 120.589 120.200 -0.113 0.000 2.191 301 E HA 0.145 4.496 4.350 0.001 0.000 0.278 301 E C -1.888 174.674 176.600 -0.064 0.000 0.972 301 E CA -2.312 54.046 56.400 -0.070 0.000 0.804 301 E CB 1.463 31.128 29.700 -0.058 0.000 1.110 301 E HN -0.174 nan 8.360 nan 0.000 0.394 302 P HA -0.190 nan 4.420 nan 0.000 0.216 302 P C 0.745 178.019 177.300 -0.043 0.000 1.154 302 P CA 1.435 64.508 63.100 -0.044 0.000 0.865 302 P CB 0.253 31.933 31.700 -0.033 0.000 0.789 303 N N -1.595 117.083 118.700 -0.036 0.000 2.398 303 N HA 0.073 4.814 4.740 0.001 0.000 0.188 303 N C 1.230 176.723 175.510 -0.030 0.000 1.122 303 N CA 0.810 53.841 53.050 -0.032 0.000 0.866 303 N CB -1.111 37.362 38.487 -0.023 0.000 0.970 303 N HN 0.189 nan 8.380 nan 0.000 0.462 304 G N -0.948 107.833 108.800 -0.031 0.000 2.175 304 G HA2 -0.346 3.614 3.960 0.001 0.000 0.265 304 G HA3 -0.346 3.614 3.960 0.001 0.000 0.265 304 G C -0.118 174.795 174.900 0.023 0.000 0.979 304 G CA 0.723 45.820 45.100 -0.005 0.000 0.663 304 G HN 0.489 nan 8.290 nan 0.000 0.533 305 K N -0.258 120.140 120.400 -0.002 0.000 2.185 305 K HA 0.715 5.035 4.320 0.001 0.000 0.271 305 K C 0.500 177.089 176.600 -0.018 0.000 1.013 305 K CA 0.182 56.470 56.287 0.001 0.000 0.943 305 K CB 1.803 34.299 32.500 -0.006 0.000 0.998 305 K HN 0.913 nan 8.250 nan 0.000 0.468 306 S N 0.165 115.851 115.700 -0.023 0.000 2.542 306 S HA 0.321 4.792 4.470 0.001 0.000 0.293 306 S C -0.621 173.952 174.600 -0.046 0.000 1.089 306 S CA -0.755 57.410 58.200 -0.058 0.000 0.961 306 S CB 1.348 64.486 63.200 -0.104 0.000 1.062 306 S HN 0.600 nan 8.310 nan 0.000 0.483 307 D N 2.346 122.718 120.400 -0.046 0.000 2.370 307 D HA 0.208 4.849 4.640 0.001 0.000 0.230 307 D C 0.138 176.424 176.300 -0.024 0.000 1.143 307 D CA 0.142 54.126 54.000 -0.027 0.000 0.834 307 D CB 0.141 40.930 40.800 -0.017 0.000 0.944 307 D HN 0.365 nan 8.370 nan 0.000 0.504 308 R N 0.831 121.298 120.500 -0.055 0.000 2.457 308 R HA 0.261 4.602 4.340 0.001 0.000 0.284 308 R C 0.397 176.695 176.300 -0.002 0.000 1.024 308 R CA -0.555 55.518 56.100 -0.046 0.000 1.025 308 R CB 1.509 31.673 30.300 -0.227 0.000 1.063 308 R HN -0.078 nan 8.270 nan 0.000 0.493 309 E N 2.472 122.724 120.200 0.087 0.000 2.277 309 E HA 0.261 4.611 4.350 0.001 0.000 0.274 309 E C -2.250 174.446 176.600 0.161 0.000 1.022 309 E CA -2.269 54.186 56.400 0.091 0.000 0.853 309 E CB 0.920 30.666 29.700 0.077 0.000 1.086 309 E HN 0.292 nan 8.360 nan 0.000 0.397 310 P HA 0.047 nan 4.420 nan 0.000 0.266 310 P C -0.685 176.695 177.300 0.134 0.000 1.195 310 P CA -0.144 63.036 63.100 0.133 0.000 0.768 310 P CB 0.335 32.088 31.700 0.087 0.000 0.838 311 L N 2.745 124.060 121.223 0.154 0.000 2.406 311 L HA 0.433 4.773 4.340 0.001 0.000 0.272 311 L C -0.164 176.808 176.870 0.170 0.000 0.980 311 L CA -0.467 54.432 54.840 0.099 0.000 0.831 311 L CB 1.463 43.498 42.059 -0.040 0.000 1.253 311 L HN 0.407 nan 8.230 nan 0.000 0.406 312 S N 3.166 118.916 115.700 0.083 0.000 2.585 312 S HA 0.094 4.565 4.470 0.001 0.000 0.273 312 S C 1.005 175.608 174.600 0.005 0.000 1.339 312 S CA -0.019 58.214 58.200 0.055 0.000 1.028 312 S CB 0.360 63.540 63.200 -0.033 0.000 0.906 312 S HN 0.671 nan 8.310 nan 0.000 0.528 313 Y N 2.977 123.198 120.300 -0.132 0.000 2.224 313 Y HA 0.048 4.599 4.550 0.001 0.000 0.289 313 Y C 2.380 178.182 175.900 -0.164 0.000 1.146 313 Y CA 2.013 59.953 58.100 -0.266 0.000 1.182 313 Y CB -0.934 37.310 38.460 -0.359 0.000 0.983 313 Y HN 0.900 nan 8.280 nan 0.000 0.524 314 G N -0.501 108.166 108.800 -0.221 0.000 2.418 314 G HA2 -0.274 3.687 3.960 0.001 0.000 0.217 314 G HA3 -0.274 3.687 3.960 0.001 0.000 0.217 314 G C 1.335 176.018 174.900 -0.363 0.000 1.158 314 G CA 1.227 46.006 45.100 -0.536 0.000 0.771 314 G HN 0.327 nan 8.290 nan 0.000 0.545 315 D N -0.618 119.603 120.400 -0.299 0.000 2.097 315 D HA -0.125 4.516 4.640 0.001 0.000 0.195 315 D C 1.944 178.169 176.300 -0.124 0.000 0.989 315 D CA 0.875 54.783 54.000 -0.153 0.000 0.827 315 D CB -0.441 40.303 40.800 -0.093 0.000 0.966 315 D HN 0.375 nan 8.370 nan 0.000 0.456 316 Y N 1.164 121.305 120.300 -0.264 0.000 2.081 316 Y HA -0.237 4.313 4.550 0.001 0.000 0.280 316 Y C 2.138 177.860 175.900 -0.297 0.000 1.163 316 Y CA 1.380 59.303 58.100 -0.296 0.000 1.135 316 Y CB -0.553 37.660 38.460 -0.412 0.000 0.970 316 Y HN -0.014 nan 8.280 nan 0.000 0.498 317 L N 0.714 121.664 121.223 -0.456 0.000 2.027 317 L HA -0.160 4.181 4.340 0.001 0.000 0.206 317 L C 2.587 179.290 176.870 -0.278 0.000 1.074 317 L CA 2.243 56.832 54.840 -0.419 0.000 0.745 317 L CB -1.184 40.818 42.059 -0.096 0.000 0.898 317 L HN 0.465 nan 8.230 nan 0.000 0.433 318 Q N -0.711 118.998 119.800 -0.151 0.000 2.061 318 Q HA -0.239 4.102 4.340 0.001 0.000 0.204 318 Q C 1.901 177.823 176.000 -0.131 0.000 0.984 318 Q CA 2.000 57.754 55.803 -0.083 0.000 0.846 318 Q CB -0.052 28.689 28.738 0.004 0.000 0.902 318 Q HN 0.586 nan 8.270 nan 0.000 0.421 319 N N -0.316 118.282 118.700 -0.169 0.000 2.120 319 N HA -0.109 4.632 4.740 0.001 0.000 0.188 319 N C 1.644 177.023 175.510 -0.217 0.000 1.024 319 N CA 1.387 54.338 53.050 -0.165 0.000 0.852 319 N CB -0.654 37.744 38.487 -0.148 0.000 1.003 319 N HN 0.387 nan 8.380 nan 0.000 0.424 320 G N 1.126 109.711 108.800 -0.358 0.000 2.402 320 G HA2 -0.109 3.852 3.960 0.001 0.000 0.216 320 G HA3 -0.109 3.852 3.960 0.001 0.000 0.216 320 G C 1.688 176.434 174.900 -0.257 0.000 1.162 320 G CA 0.233 45.108 45.100 -0.376 0.000 0.777 320 G HN 0.205 nan 8.290 nan 0.000 0.539 321 L N 0.286 121.367 121.223 -0.236 0.000 2.056 321 L HA -0.063 4.278 4.340 0.001 0.000 0.207 321 L C 2.986 179.786 176.870 -0.116 0.000 1.078 321 L CA 0.365 55.105 54.840 -0.167 0.000 0.749 321 L CB -0.488 41.487 42.059 -0.140 0.000 0.901 321 L HN 0.075 nan 8.230 nan 0.000 0.433 322 V N -0.784 119.066 119.914 -0.107 0.000 2.287 322 V HA -0.289 3.832 4.120 0.001 0.000 0.248 322 V C 2.585 178.627 176.094 -0.086 0.000 1.053 322 V CA 2.132 64.383 62.300 -0.082 0.000 1.027 322 V CB -0.496 31.284 31.823 -0.072 0.000 0.646 322 V HN 0.376 nan 8.190 nan 0.000 0.447 323 S N -0.071 115.568 115.700 -0.103 0.000 2.382 323 S HA -0.163 4.308 4.470 0.001 0.000 0.228 323 S C 1.853 176.390 174.600 -0.105 0.000 1.027 323 S CA 1.612 59.753 58.200 -0.098 0.000 0.991 323 S CB -0.392 62.747 63.200 -0.102 0.000 0.823 323 S HN 0.431 nan 8.310 nan 0.000 0.469 324 L N 1.714 122.873 121.223 -0.107 0.000 2.093 324 L HA 0.093 4.434 4.340 0.001 0.000 0.208 324 L C 1.823 178.646 176.870 -0.079 0.000 1.085 324 L CA 1.394 56.175 54.840 -0.099 0.000 0.755 324 L CB -0.521 41.491 42.059 -0.079 0.000 0.904 324 L HN 0.274 nan 8.230 nan 0.000 0.435 325 I N -0.295 120.240 120.570 -0.058 0.000 2.179 325 I HA -0.299 3.872 4.170 0.001 0.000 0.242 325 I C 2.042 178.122 176.117 -0.062 0.000 1.088 325 I CA 1.133 62.411 61.300 -0.036 0.000 1.357 325 I CB -0.518 37.465 38.000 -0.028 0.000 1.051 325 I HN 0.342 nan 8.210 nan 0.000 0.409 326 N N 0.856 119.511 118.700 -0.074 0.000 2.166 326 N HA -0.210 4.530 4.740 0.001 0.000 0.186 326 N C 1.774 177.221 175.510 -0.105 0.000 1.019 326 N CA 1.192 54.196 53.050 -0.078 0.000 0.856 326 N CB -0.297 38.148 38.487 -0.071 0.000 0.993 326 N HN 0.382 nan 8.380 nan 0.000 0.426 327 K N 0.502 120.817 120.400 -0.142 0.000 2.007 327 K HA 0.016 4.336 4.320 0.001 0.000 0.206 327 K C 0.407 176.851 176.600 -0.260 0.000 1.047 327 K CA 1.088 57.249 56.287 -0.210 0.000 0.937 327 K CB 0.150 32.480 32.500 -0.283 0.000 0.718 327 K HN 0.036 nan 8.250 nan 0.000 0.438 328 N N -0.483 118.051 118.700 -0.276 0.000 2.184 328 N HA 0.161 4.901 4.740 0.001 0.000 0.206 328 N C -0.571 174.821 175.510 -0.195 0.000 1.151 328 N CA 0.734 53.558 53.050 -0.375 0.000 0.878 328 N CB 1.532 39.565 38.487 -0.756 0.000 1.014 328 N HN 0.416 nan 8.380 nan 0.000 0.512 329 G N 0.901 109.650 108.800 -0.086 0.000 2.629 329 G HA2 -0.161 3.800 3.960 0.001 0.000 0.686 329 G HA3 -0.161 3.800 3.960 0.001 0.000 0.686 329 G C -0.853 174.078 174.900 0.052 0.000 1.232 329 G CA -0.950 44.141 45.100 -0.015 0.000 0.803 329 G HN 0.212 nan 8.290 nan 0.000 0.638 330 Q N 0.580 120.404 119.800 0.039 0.000 2.271 330 Q HA 0.524 4.865 4.340 0.001 0.000 0.273 330 Q C 1.298 177.395 176.000 0.162 0.000 1.051 330 Q CA 0.848 56.692 55.803 0.067 0.000 0.901 330 Q CB 0.283 29.005 28.738 -0.027 0.000 1.174 330 Q HN 1.265 nan 8.270 nan 0.000 0.385 331 T N 0.000 114.693 114.554 0.231 0.000 3.816 331 T HA 0.000 4.351 4.350 0.001 0.000 0.228 331 T CA 0.000 62.247 62.100 0.244 0.000 1.349 331 T CB 0.000 68.920 68.868 0.087 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658