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 1hqt_1_A DATA FIRST_RESID 2 DATA SEQUENCE AASCVLLHTG QKMPLIGLGT WKSEPGQVKA AIKYALTVGY RHIDCAAIFG DATA SEQUENCE NELEIGEALQ ETVGPGKAVP REELFVTSKL WNTKHHPEDV EPALRKTLAD DATA SEQUENCE LQLEYLDLYL MHWPYAFERG DNPFPKNADG TIRYDATHYK DTWKALEALV DATA SEQUENCE AKGLVRALGL SNFSSRQIDD VLSVASVRPA VLQVECHPYL AQNELIAHCQ DATA SEQUENCE ARGLEVTAYS PLGSSDRAWR DPNEPVLLEE PVVQALAEKY NRSPAQILLR DATA SEQUENCE WQVQRKVICI PKSVTPSRIP QNIQVFDFTF SPEEMKQLDA LNKNLRFIVP DATA SEQUENCE MLTVDGKRVP RDAGHPLYPF NDPY 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.381 177.584 -0.338 0.000 1.274 2 A CA 0.000 51.962 52.037 -0.126 0.000 0.836 2 A CB 0.000 19.058 19.000 0.097 0.000 0.831 3 A N 1.141 123.481 122.820 -0.800 0.000 2.599 3 A HA 0.691 5.011 4.320 -0.000 0.000 0.300 3 A C -0.096 176.930 177.584 -0.929 0.000 1.151 3 A CA 0.485 51.884 52.037 -1.063 0.000 0.883 3 A CB 0.117 18.905 19.000 -0.354 0.000 1.480 3 A HN 1.615 nan 8.150 nan 0.000 0.401 4 S N 0.123 115.025 115.700 -1.329 0.000 2.617 4 S HA 0.734 5.204 4.470 -0.000 0.000 0.259 4 S C 0.522 174.964 174.600 -0.262 0.000 1.301 4 S CA 0.489 58.362 58.200 -0.545 0.000 0.984 4 S CB 0.418 63.416 63.200 -0.337 0.000 0.954 4 S HN 2.001 nan 8.310 nan 0.000 0.572 5 C N 0.619 119.822 119.300 -0.162 0.000 3.332 5 C HA 0.889 5.349 4.460 -0.000 0.000 0.329 5 C C -0.421 174.507 174.990 -0.103 0.000 1.434 5 C CA -0.565 58.378 59.018 -0.124 0.000 1.314 5 C CB 0.301 27.954 27.740 -0.144 0.000 1.664 5 C HN 0.822 nan 8.230 nan 0.000 0.457 6 V N -0.649 119.197 119.914 -0.113 0.000 3.019 6 V HA 0.845 4.964 4.120 -0.000 0.000 0.317 6 V C -0.735 175.302 176.094 -0.095 0.000 1.094 6 V CA -0.677 61.568 62.300 -0.093 0.000 1.000 6 V CB 1.492 33.264 31.823 -0.086 0.000 1.060 6 V HN 1.109 nan 8.190 nan 0.000 0.443 7 L N 2.569 123.753 121.223 -0.065 0.000 2.272 7 L HA 0.627 4.967 4.340 -0.000 0.000 0.289 7 L C -0.431 176.416 176.870 -0.039 0.000 1.032 7 L CA -0.216 54.595 54.840 -0.049 0.000 0.810 7 L CB 0.808 42.848 42.059 -0.031 0.000 1.205 7 L HN 0.703 nan 8.230 nan 0.000 0.422 8 L N 4.120 125.314 121.223 -0.049 0.000 2.466 8 L HA 0.199 4.539 4.340 -0.000 0.000 0.257 8 L C 1.453 178.298 176.870 -0.042 0.000 1.189 8 L CA 0.252 55.052 54.840 -0.067 0.000 0.813 8 L CB 0.630 42.629 42.059 -0.101 0.000 1.118 8 L HN 0.845 nan 8.230 nan 0.000 0.471 9 H N -1.952 117.128 119.070 0.015 0.000 2.521 9 H HA -0.073 4.483 4.556 -0.001 0.000 0.286 9 H C 1.304 176.643 175.328 0.018 0.000 1.034 9 H CA 1.277 57.332 56.048 0.012 0.000 1.278 9 H CB -0.632 29.137 29.762 0.012 0.000 1.386 9 H HN 0.640 nan 8.280 nan 0.000 0.567 10 T N -4.140 110.287 114.554 -0.211 0.000 3.113 10 T HA 0.259 4.608 4.350 -0.000 0.000 0.256 10 T C 1.872 176.563 174.700 -0.015 0.000 1.131 10 T CA 0.367 62.424 62.100 -0.072 0.000 1.074 10 T CB -0.341 68.440 68.868 -0.145 0.000 0.944 10 T HN 0.771 nan 8.240 nan 0.000 0.516 11 G N 0.755 109.547 108.800 -0.013 0.000 2.175 11 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 11 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 11 G C -0.152 174.749 174.900 0.002 0.000 0.982 11 G CA -0.139 44.960 45.100 -0.001 0.000 0.641 11 G HN 0.651 nan 8.290 nan 0.000 0.527 12 Q N 0.005 119.811 119.800 0.011 0.000 2.327 12 Q HA 0.545 4.885 4.340 -0.000 0.000 0.254 12 Q C -0.089 175.939 176.000 0.047 0.000 0.952 12 Q CA -0.071 55.772 55.803 0.067 0.000 0.884 12 Q CB 0.787 29.623 28.738 0.164 0.000 1.224 12 Q HN 0.099 nan 8.270 nan 0.000 0.422 13 K N 2.361 122.792 120.400 0.052 0.000 2.262 13 K HA 0.277 4.597 4.320 -0.000 0.000 0.282 13 K C -0.861 175.674 176.600 -0.109 0.000 1.066 13 K CA 0.147 56.419 56.287 -0.026 0.000 0.901 13 K CB 0.609 33.099 32.500 -0.017 0.000 1.089 13 K HN 0.501 nan 8.250 nan 0.000 0.476 14 M N 6.211 125.633 119.600 -0.297 0.000 2.078 14 M HA 0.398 4.877 4.480 -0.000 0.000 0.320 14 M C -2.434 173.599 176.300 -0.445 0.000 0.969 14 M CA -2.201 52.668 55.300 -0.718 0.000 0.929 14 M CB 1.373 33.435 32.600 -0.897 0.000 1.504 14 M HN 0.251 nan 8.290 nan 0.000 0.419 15 P HA -0.012 nan 4.420 nan 0.000 0.262 15 P C 0.286 177.597 177.300 0.018 0.000 1.182 15 P CA 0.208 63.242 63.100 -0.110 0.000 0.761 15 P CB 0.511 32.211 31.700 0.000 0.000 0.795 16 L N 2.616 123.870 121.223 0.051 0.000 2.353 16 L HA -0.053 4.286 4.340 -0.000 0.000 0.220 16 L C 0.897 177.858 176.870 0.152 0.000 1.133 16 L CA 1.074 55.977 54.840 0.105 0.000 0.798 16 L CB -0.160 41.993 42.059 0.157 0.000 0.922 16 L HN 0.393 nan 8.230 nan 0.000 0.445 17 I N -0.551 120.140 120.570 0.201 0.000 2.498 17 I HA 0.487 4.657 4.170 -0.000 0.000 0.290 17 I C 0.247 176.436 176.117 0.119 0.000 1.032 17 I CA -0.084 61.295 61.300 0.132 0.000 1.073 17 I CB 1.493 39.560 38.000 0.111 0.000 1.251 17 I HN -0.144 nan 8.210 nan 0.000 0.426 18 G N 4.951 113.740 108.800 -0.019 0.000 2.642 18 G HA2 0.585 4.545 3.960 -0.000 0.000 0.293 18 G HA3 0.585 4.545 3.960 -0.000 0.000 0.293 18 G C -1.876 173.040 174.900 0.027 0.000 1.341 18 G CA -0.589 44.361 45.100 -0.252 0.000 0.916 18 G HN 0.371 nan 8.290 nan 0.000 0.474 19 L N 1.892 123.123 121.223 0.013 0.000 2.261 19 L HA 0.666 5.006 4.340 -0.000 0.000 0.289 19 L C 0.880 177.714 176.870 -0.060 0.000 1.059 19 L CA -0.253 54.523 54.840 -0.108 0.000 0.816 19 L CB 0.500 42.330 42.059 -0.383 0.000 1.191 19 L HN 0.629 nan 8.230 nan 0.000 0.431 20 G N 2.303 111.093 108.800 -0.016 0.000 2.503 20 G HA2 0.415 4.374 3.960 -0.000 0.000 0.257 20 G HA3 0.415 4.374 3.960 -0.000 0.000 0.257 20 G C 0.361 175.266 174.900 0.009 0.000 1.214 20 G CA 0.288 45.411 45.100 0.038 0.000 0.839 20 G HN 0.786 nan 8.290 nan 0.000 0.559 21 T N -2.702 111.875 114.554 0.038 0.000 3.332 21 T HA 0.076 4.426 4.350 -0.000 0.000 0.304 21 T C -0.138 174.416 174.700 -0.242 0.000 0.971 21 T CA -0.560 61.529 62.100 -0.018 0.000 0.954 21 T CB -0.193 68.740 68.868 0.108 0.000 1.175 21 T HN 0.472 nan 8.240 nan 0.000 0.519 22 W N 3.535 124.370 121.300 -0.774 0.000 2.308 22 W HA 0.461 5.121 4.660 -0.001 0.000 0.324 22 W C 0.636 176.778 176.519 -0.628 0.000 1.387 22 W CA -0.581 55.942 57.345 -1.369 0.000 1.250 22 W CB 0.014 28.807 29.460 -1.110 0.000 1.257 22 W HN 0.446 nan 8.180 nan 0.000 0.554 23 K N 2.247 122.369 120.400 -0.463 0.000 3.553 23 K HA -0.200 4.119 4.320 -0.000 0.000 0.303 23 K C 0.494 176.944 176.600 -0.250 0.000 1.327 23 K CA 1.280 57.309 56.287 -0.430 0.000 0.983 23 K CB -1.676 30.349 32.500 -0.792 0.000 1.275 23 K HN 0.392 nan 8.250 nan 0.000 0.453 24 S N 2.812 118.395 115.700 -0.194 0.000 3.829 24 S HA 0.005 4.475 4.470 -0.000 0.000 0.250 24 S C 0.331 174.900 174.600 -0.050 0.000 1.263 24 S CA -0.011 58.122 58.200 -0.112 0.000 0.955 24 S CB -0.300 62.852 63.200 -0.081 0.000 1.611 24 S HN 0.245 nan 8.310 nan 0.000 0.483 25 E N 3.047 123.214 120.200 -0.055 0.000 2.492 25 E HA 0.022 4.372 4.350 -0.000 0.000 0.266 25 E C -2.416 174.183 176.600 -0.002 0.000 1.187 25 E CA -1.265 55.125 56.400 -0.017 0.000 1.036 25 E CB -0.425 29.258 29.700 -0.028 0.000 0.994 25 E HN 0.201 nan 8.360 nan 0.000 0.468 26 P HA 0.081 nan 4.420 nan 0.000 0.274 26 P C 0.574 177.876 177.300 0.003 0.000 1.237 26 P CA 0.585 63.694 63.100 0.014 0.000 0.793 26 P CB 0.757 32.470 31.700 0.022 0.000 0.977 27 G N 0.552 109.353 108.800 0.003 0.000 2.148 27 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.254 27 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.254 27 G C 0.579 175.474 174.900 -0.009 0.000 0.981 27 G CA 0.720 45.819 45.100 -0.003 0.000 0.670 27 G HN 0.637 nan 8.290 nan 0.000 0.528 28 Q N -2.155 117.638 119.800 -0.011 0.000 2.451 28 Q HA 0.283 4.622 4.340 -0.000 0.000 0.216 28 Q C 2.167 178.157 176.000 -0.016 0.000 0.746 28 Q CA 0.612 56.404 55.803 -0.019 0.000 0.940 28 Q CB 0.041 28.760 28.738 -0.030 0.000 1.311 28 Q HN 0.589 nan 8.270 nan 0.000 0.481 29 V N 1.543 121.449 119.914 -0.013 0.000 2.626 29 V HA -0.185 3.935 4.120 -0.000 0.000 0.252 29 V C 2.068 178.160 176.094 -0.003 0.000 1.067 29 V CA 2.207 64.500 62.300 -0.011 0.000 1.081 29 V CB -0.156 31.668 31.823 0.002 0.000 0.686 29 V HN 0.261 nan 8.190 nan 0.000 0.468 30 K N -0.004 120.398 120.400 0.004 0.000 2.009 30 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 30 K C 2.182 178.790 176.600 0.013 0.000 1.049 30 K CA 1.760 58.053 56.287 0.009 0.000 0.929 30 K CB -0.493 32.012 32.500 0.009 0.000 0.714 30 K HN 0.542 nan 8.250 nan 0.000 0.440 31 A N 0.863 123.688 122.820 0.010 0.000 1.902 31 A HA -0.117 4.202 4.320 -0.000 0.000 0.217 31 A C 2.309 179.919 177.584 0.044 0.000 1.181 31 A CA 1.930 53.978 52.037 0.018 0.000 0.623 31 A CB -0.863 18.136 19.000 -0.002 0.000 0.818 31 A HN 0.493 nan 8.150 nan 0.000 0.443 32 A N 0.145 122.980 122.820 0.024 0.000 1.877 32 A HA -0.083 4.236 4.320 -0.000 0.000 0.216 32 A C 2.048 179.629 177.584 -0.005 0.000 1.186 32 A CA 1.631 53.681 52.037 0.022 0.000 0.620 32 A CB -0.531 18.452 19.000 -0.027 0.000 0.822 32 A HN 0.412 nan 8.150 nan 0.000 0.443 33 I N 0.143 120.702 120.570 -0.018 0.000 2.099 33 I HA -0.274 3.896 4.170 -0.000 0.000 0.239 33 I C 2.329 178.451 176.117 0.008 0.000 1.066 33 I CA 1.980 63.263 61.300 -0.029 0.000 1.324 33 I CB -1.351 36.645 38.000 -0.006 0.000 1.037 33 I HN 0.393 nan 8.210 nan 0.000 0.401 34 K N -0.259 120.168 120.400 0.044 0.000 2.032 34 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 34 K C 2.272 178.948 176.600 0.127 0.000 1.048 34 K CA 1.719 58.049 56.287 0.073 0.000 0.927 34 K CB -0.524 32.018 32.500 0.071 0.000 0.712 34 K HN 0.215 nan 8.250 nan 0.000 0.441 35 Y N 1.581 121.883 120.300 0.003 0.000 2.200 35 Y HA -0.164 4.386 4.550 -0.001 0.000 0.290 35 Y C 2.247 178.179 175.900 0.053 0.000 1.137 35 Y CA 0.899 59.012 58.100 0.023 0.000 1.163 35 Y CB -0.694 37.773 38.460 0.012 0.000 0.988 35 Y HN 0.053 nan 8.280 nan 0.000 0.518 36 A N 0.555 123.319 122.820 -0.094 0.000 1.892 36 A HA -0.197 4.122 4.320 -0.000 0.000 0.218 36 A C 2.258 179.891 177.584 0.082 0.000 1.188 36 A CA 1.906 53.852 52.037 -0.152 0.000 0.631 36 A CB -1.114 17.584 19.000 -0.503 0.000 0.822 36 A HN 0.466 nan 8.150 nan 0.000 0.447 37 L N -0.262 120.989 121.223 0.048 0.000 2.083 37 L HA -0.146 4.193 4.340 -0.000 0.000 0.209 37 L C 2.681 179.584 176.870 0.055 0.000 1.083 37 L CA 2.436 57.326 54.840 0.083 0.000 0.752 37 L CB -2.007 40.090 42.059 0.063 0.000 0.899 37 L HN 0.403 nan 8.230 nan 0.000 0.433 38 T N -0.413 114.158 114.554 0.028 0.000 2.746 38 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 38 T C 1.837 176.523 174.700 -0.023 0.000 1.039 38 T CA 0.911 63.027 62.100 0.027 0.000 1.142 38 T CB -0.125 68.800 68.868 0.095 0.000 0.866 38 T HN 0.102 nan 8.240 nan 0.000 0.444 39 V N 0.608 120.453 119.914 -0.115 0.000 3.630 39 V HA 0.305 4.424 4.120 -0.000 0.000 0.273 39 V C 1.931 177.994 176.094 -0.052 0.000 1.248 39 V CA 0.909 63.139 62.300 -0.117 0.000 1.170 39 V CB -0.855 30.810 31.823 -0.264 0.000 0.899 39 V HN 0.744 nan 8.190 nan 0.000 0.457 40 G N -1.341 107.455 108.800 -0.005 0.000 2.278 40 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.210 40 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.210 40 G C 0.069 174.966 174.900 -0.004 0.000 1.000 40 G CA -0.342 44.741 45.100 -0.029 0.000 0.635 40 G HN 0.408 nan 8.290 nan 0.000 0.495 41 Y N 1.173 121.465 120.300 -0.013 0.000 2.904 41 Y HA 0.329 4.878 4.550 -0.000 0.000 0.336 41 Y C 1.820 177.747 175.900 0.045 0.000 1.263 41 Y CA 0.954 59.067 58.100 0.021 0.000 1.547 41 Y CB 0.499 38.962 38.460 0.005 0.000 1.272 41 Y HN 0.078 nan 8.280 nan 0.000 0.596 42 R N 1.469 122.104 120.500 0.226 0.000 2.538 42 R HA 0.070 4.410 4.340 -0.000 0.000 0.372 42 R C -0.968 175.502 176.300 0.283 0.000 0.950 42 R CA -0.150 56.064 56.100 0.190 0.000 1.168 42 R CB 0.141 30.506 30.300 0.108 0.000 1.542 42 R HN 0.775 nan 8.270 nan 0.000 0.536 43 H N 0.568 119.758 119.070 0.200 0.000 2.823 43 H HA 0.398 4.954 4.556 -0.001 0.000 0.332 43 H C -0.949 174.511 175.328 0.220 0.000 0.980 43 H CA -0.588 55.591 56.048 0.218 0.000 1.286 43 H CB 1.063 30.898 29.762 0.120 0.000 1.541 43 H HN -0.170 nan 8.280 nan 0.000 0.521 44 I N 4.442 125.263 120.570 0.418 0.000 2.433 44 I HA 0.159 4.328 4.170 -0.000 0.000 0.292 44 I C -0.098 176.164 176.117 0.243 0.000 1.001 44 I CA -0.486 60.933 61.300 0.199 0.000 1.119 44 I CB 1.658 39.738 38.000 0.132 0.000 1.289 44 I HN 0.722 nan 8.210 nan 0.000 0.438 45 D N 6.002 126.479 120.400 0.128 0.000 2.303 45 D HA 0.451 5.090 4.640 -0.000 0.000 0.236 45 D C -1.099 175.324 176.300 0.205 0.000 1.068 45 D CA 0.017 54.124 54.000 0.179 0.000 0.830 45 D CB 1.758 42.638 40.800 0.133 0.000 1.109 45 D HN 0.513 nan 8.370 nan 0.000 0.496 46 C N 2.112 121.523 119.300 0.184 0.000 2.973 46 C HA 1.026 5.486 4.460 -0.000 0.000 0.329 46 C C -0.364 174.624 174.990 -0.003 0.000 1.327 46 C CA -0.624 58.507 59.018 0.189 0.000 1.632 46 C CB 1.083 28.894 27.740 0.118 0.000 2.098 46 C HN 0.762 nan 8.230 nan 0.000 0.469 47 A N -0.392 122.320 122.820 -0.180 0.000 2.532 47 A HA 0.708 5.028 4.320 -0.000 0.000 0.296 47 A C 0.206 177.591 177.584 -0.332 0.000 1.058 47 A CA 0.287 51.998 52.037 -0.542 0.000 0.729 47 A CB 0.370 18.436 19.000 -1.556 0.000 1.285 47 A HN 1.700 nan 8.150 nan 0.000 0.396 48 A N 1.534 124.271 122.820 -0.140 0.000 1.940 48 A HA -0.043 4.276 4.320 -0.000 0.000 0.219 48 A C 1.771 179.260 177.584 -0.158 0.000 1.176 48 A CA 2.114 54.111 52.037 -0.065 0.000 0.631 48 A CB -0.494 18.524 19.000 0.031 0.000 0.814 48 A HN 1.550 nan 8.150 nan 0.000 0.446 49 I N -1.184 119.185 120.570 -0.336 0.000 2.454 49 I HA -0.148 4.022 4.170 -0.000 0.000 0.254 49 I C 1.498 177.560 176.117 -0.091 0.000 1.156 49 I CA 0.906 61.880 61.300 -0.543 0.000 1.433 49 I CB -0.457 36.834 38.000 -1.183 0.000 1.082 49 I HN 0.281 nan 8.210 nan 0.000 0.432 50 F N 1.907 121.855 119.950 -0.002 0.000 2.408 50 F HA 0.197 4.723 4.527 -0.001 0.000 0.300 50 F C 2.008 177.852 175.800 0.073 0.000 1.090 50 F CA 0.356 58.420 58.000 0.107 0.000 1.427 50 F CB -1.831 37.262 39.000 0.155 0.000 1.070 50 F HN 0.201 nan 8.300 nan 0.000 0.549 51 G N 2.097 111.007 108.800 0.184 0.000 2.370 51 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.293 51 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.293 51 G C 0.391 175.367 174.900 0.127 0.000 0.992 51 G CA 0.696 45.866 45.100 0.117 0.000 1.247 51 G HN 0.562 nan 8.290 nan 0.000 0.505 52 N N -1.919 116.861 118.700 0.133 0.000 1.872 52 N HA -0.036 4.704 4.740 -0.000 0.000 0.223 52 N C 0.853 176.418 175.510 0.091 0.000 1.424 52 N CA 0.448 53.563 53.050 0.109 0.000 0.710 52 N CB -0.194 38.371 38.487 0.129 0.000 1.074 52 N HN 0.438 nan 8.380 nan 0.000 0.544 53 E N 0.576 120.827 120.200 0.084 0.000 2.204 53 E HA -0.076 4.273 4.350 -0.000 0.000 0.195 53 E C 1.446 178.067 176.600 0.035 0.000 0.990 53 E CA 0.713 57.148 56.400 0.058 0.000 0.821 53 E CB 0.149 29.873 29.700 0.041 0.000 0.750 53 E HN 0.184 nan 8.360 nan 0.000 0.477 54 L N 1.490 122.733 121.223 0.034 0.000 1.994 54 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 54 L C 1.841 178.724 176.870 0.021 0.000 1.071 54 L CA 1.907 56.761 54.840 0.023 0.000 0.745 54 L CB -0.149 41.925 42.059 0.024 0.000 0.892 54 L HN -0.104 nan 8.230 nan 0.000 0.431 55 E N -0.345 119.871 120.200 0.027 0.000 2.204 55 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 55 E C 2.157 178.770 176.600 0.021 0.000 0.990 55 E CA 1.336 57.749 56.400 0.022 0.000 0.821 55 E CB -0.322 29.393 29.700 0.024 0.000 0.750 55 E HN 0.559 nan 8.360 nan 0.000 0.477 56 I N -0.048 120.539 120.570 0.028 0.000 2.315 56 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 56 I C 2.280 178.405 176.117 0.013 0.000 1.117 56 I CA 1.153 62.469 61.300 0.025 0.000 1.404 56 I CB -0.478 37.545 38.000 0.039 0.000 1.071 56 I HN 0.176 nan 8.210 nan 0.000 0.419 57 G N 0.565 109.369 108.800 0.008 0.000 2.432 57 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 57 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 57 G C 1.497 176.397 174.900 -0.001 0.000 1.135 57 G CA 0.485 45.583 45.100 -0.003 0.000 0.767 57 G HN 0.421 nan 8.290 nan 0.000 0.550 58 E N 0.496 120.699 120.200 0.005 0.000 2.107 58 E HA 0.083 4.433 4.350 -0.000 0.000 0.191 58 E C 2.866 179.471 176.600 0.008 0.000 0.982 58 E CA 0.658 57.062 56.400 0.006 0.000 0.809 58 E CB -0.119 29.586 29.700 0.008 0.000 0.756 58 E HN 0.402 nan 8.360 nan 0.000 0.459 59 A N 1.201 124.027 122.820 0.010 0.000 1.873 59 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 59 A C 2.161 179.752 177.584 0.013 0.000 1.186 59 A CA 0.970 53.015 52.037 0.013 0.000 0.616 59 A CB -0.563 18.445 19.000 0.015 0.000 0.823 59 A HN 0.131 nan 8.150 nan 0.000 0.442 60 L N -0.789 120.439 121.223 0.007 0.000 2.291 60 L HA -0.129 4.211 4.340 -0.000 0.000 0.214 60 L C 2.492 179.362 176.870 0.001 0.000 1.120 60 L CA 0.639 55.481 54.840 0.003 0.000 0.799 60 L CB -0.377 41.677 42.059 -0.008 0.000 0.925 60 L HN 0.337 nan 8.230 nan 0.000 0.446 61 Q N 0.768 120.568 119.800 0.000 0.000 2.436 61 Q HA -0.143 4.197 4.340 -0.000 0.000 0.209 61 Q C 1.188 177.191 176.000 0.006 0.000 0.965 61 Q CA 0.994 56.797 55.803 0.000 0.000 0.910 61 Q CB 0.192 28.929 28.738 -0.000 0.000 0.980 61 Q HN 0.734 nan 8.270 nan 0.000 0.491 62 E N -2.661 117.545 120.200 0.010 0.000 2.630 62 E HA 0.165 4.515 4.350 -0.000 0.000 0.218 62 E C 0.586 177.197 176.600 0.018 0.000 0.977 62 E CA 0.120 56.528 56.400 0.013 0.000 1.038 62 E CB 0.623 30.331 29.700 0.014 0.000 1.051 62 E HN -0.087 nan 8.360 nan 0.000 0.487 63 T N -0.097 114.469 114.554 0.019 0.000 2.992 63 T HA 0.187 4.537 4.350 -0.000 0.000 0.255 63 T C -0.042 174.672 174.700 0.023 0.000 0.938 63 T CA 0.002 62.117 62.100 0.025 0.000 0.895 63 T CB 1.196 70.083 68.868 0.031 0.000 1.221 63 T HN -0.044 nan 8.240 nan 0.000 0.512 64 V N 1.558 121.482 119.914 0.017 0.000 2.531 64 V HA 0.879 4.998 4.120 -0.000 0.000 0.301 64 V C 0.181 176.281 176.094 0.011 0.000 1.034 64 V CA -0.342 61.967 62.300 0.015 0.000 0.865 64 V CB 1.256 33.084 31.823 0.009 0.000 0.995 64 V HN 0.555 nan 8.190 nan 0.000 0.424 65 G N 4.999 113.808 108.800 0.015 0.000 2.328 65 G HA2 0.339 4.298 3.960 -0.000 0.000 0.299 65 G HA3 0.339 4.298 3.960 -0.000 0.000 0.299 65 G C -2.792 172.118 174.900 0.017 0.000 1.435 65 G CA -0.295 44.814 45.100 0.014 0.000 0.865 65 G HN 0.398 nan 8.290 nan 0.000 0.601 66 P HA 0.072 nan 4.420 nan 0.000 0.249 66 P C 1.087 178.395 177.300 0.012 0.000 1.227 66 P CA 1.602 64.710 63.100 0.014 0.000 0.753 66 P CB 0.085 31.793 31.700 0.013 0.000 0.966 67 G N -1.207 107.601 108.800 0.013 0.000 2.408 67 G HA2 0.053 4.013 3.960 -0.000 0.000 0.190 67 G HA3 0.053 4.013 3.960 -0.000 0.000 0.190 67 G C 0.440 175.348 174.900 0.013 0.000 1.377 67 G CA -0.200 44.907 45.100 0.012 0.000 0.690 67 G HN 0.146 nan 8.290 nan 0.000 1.014 68 K N 0.853 121.262 120.400 0.015 0.000 2.244 68 K HA 0.543 4.863 4.320 -0.000 0.000 0.242 68 K C 1.578 178.189 176.600 0.019 0.000 1.082 68 K CA 0.563 56.860 56.287 0.018 0.000 0.841 68 K CB 0.234 32.745 32.500 0.019 0.000 1.129 68 K HN 0.077 nan 8.250 nan 0.000 0.516 69 A N -0.273 122.561 122.820 0.023 0.000 2.169 69 A HA 0.142 4.461 4.320 -0.000 0.000 0.212 69 A C -0.106 177.493 177.584 0.025 0.000 1.153 69 A CA 0.328 52.380 52.037 0.024 0.000 0.756 69 A CB 0.073 19.090 19.000 0.028 0.000 0.813 69 A HN 0.179 nan 8.150 nan 0.000 0.471 70 V N 1.296 121.227 119.914 0.027 0.000 2.447 70 V HA 0.291 4.410 4.120 -0.000 0.000 0.292 70 V C -2.858 173.253 176.094 0.029 0.000 1.021 70 V CA -1.870 60.449 62.300 0.030 0.000 0.850 70 V CB 1.792 33.638 31.823 0.038 0.000 1.005 70 V HN 0.082 nan 8.190 nan 0.000 0.426 71 P HA 0.169 nan 4.420 nan 0.000 0.268 71 P C 0.620 177.944 177.300 0.040 0.000 1.204 71 P CA -0.245 62.874 63.100 0.031 0.000 0.768 71 P CB 0.782 32.499 31.700 0.028 0.000 0.842 72 R N 3.848 124.374 120.500 0.043 0.000 2.117 72 R HA -0.228 4.112 4.340 -0.000 0.000 0.243 72 R C 1.681 178.033 176.300 0.086 0.000 1.143 72 R CA 1.931 58.061 56.100 0.050 0.000 0.968 72 R CB -1.038 29.301 30.300 0.065 0.000 0.863 72 R HN 0.342 nan 8.270 nan 0.000 0.444 73 E N 0.539 120.797 120.200 0.097 0.000 2.338 73 E HA -0.115 4.234 4.350 -0.000 0.000 0.197 73 E C 0.763 177.413 176.600 0.084 0.000 1.007 73 E CA 1.180 57.643 56.400 0.105 0.000 0.849 73 E CB 0.044 29.780 29.700 0.060 0.000 0.774 73 E HN 0.578 nan 8.360 nan 0.000 0.506 74 E N -0.712 119.529 120.200 0.068 0.000 2.479 74 E HA 0.083 4.432 4.350 -0.000 0.000 0.193 74 E C -0.429 176.223 176.600 0.086 0.000 1.049 74 E CA -0.291 56.148 56.400 0.065 0.000 0.870 74 E CB 0.376 30.103 29.700 0.044 0.000 0.944 74 E HN 0.080 nan 8.360 nan 0.000 0.492 75 L N 0.119 121.396 121.223 0.090 0.000 2.331 75 L HA 0.452 4.792 4.340 -0.000 0.000 0.275 75 L C -1.326 175.622 176.870 0.130 0.000 1.022 75 L CA -0.693 54.212 54.840 0.108 0.000 0.812 75 L CB 1.052 43.147 42.059 0.060 0.000 1.257 75 L HN -0.147 nan 8.230 nan 0.000 0.435 76 F N 4.975 124.941 119.950 0.027 0.000 2.382 76 F HA 0.619 5.146 4.527 -0.001 0.000 0.361 76 F C -0.972 174.848 175.800 0.034 0.000 1.109 76 F CA -0.593 57.400 58.000 -0.012 0.000 1.031 76 F CB 1.285 40.216 39.000 -0.116 0.000 1.234 76 F HN 0.187 nan 8.300 nan 0.000 0.445 77 V N 4.982 124.811 119.914 -0.141 0.000 2.398 77 V HA 0.482 4.602 4.120 -0.000 0.000 0.286 77 V C -0.045 176.017 176.094 -0.054 0.000 1.026 77 V CA -0.414 61.867 62.300 -0.031 0.000 0.868 77 V CB 1.628 33.371 31.823 -0.133 0.000 0.982 77 V HN 0.767 nan 8.190 nan 0.000 0.443 78 T N 3.318 117.956 114.554 0.140 0.000 2.912 78 T HA 0.716 5.066 4.350 -0.000 0.000 0.288 78 T C -0.353 174.414 174.700 0.112 0.000 1.030 78 T CA -0.446 61.744 62.100 0.151 0.000 1.020 78 T CB 1.854 70.899 68.868 0.294 0.000 1.056 78 T HN 0.709 nan 8.240 nan 0.000 0.480 79 S N 0.618 116.395 115.700 0.129 0.000 2.625 79 S HA 0.663 5.133 4.470 -0.000 0.000 0.271 79 S C -1.880 172.804 174.600 0.139 0.000 1.161 79 S CA -0.889 57.386 58.200 0.124 0.000 0.820 79 S CB 1.169 64.450 63.200 0.134 0.000 1.137 79 S HN 0.633 nan 8.310 nan 0.000 0.470 80 K N 1.004 121.413 120.400 0.014 0.000 2.435 80 K HA 0.539 4.859 4.320 -0.000 0.000 0.251 80 K C -1.592 174.960 176.600 -0.080 0.000 0.954 80 K CA -0.895 55.273 56.287 -0.200 0.000 0.820 80 K CB 1.915 34.144 32.500 -0.450 0.000 1.292 80 K HN 0.390 nan 8.250 nan 0.000 0.436 81 L N 2.880 123.915 121.223 -0.313 0.000 2.278 81 L HA 0.243 4.582 4.340 -0.000 0.000 0.287 81 L C -0.273 176.719 176.870 0.204 0.000 1.072 81 L CA -0.062 54.733 54.840 -0.075 0.000 0.819 81 L CB 0.237 42.124 42.059 -0.286 0.000 1.176 81 L HN 0.655 nan 8.230 nan 0.000 0.435 82 W N 5.294 126.635 121.300 0.067 0.000 2.079 82 W HA -0.030 4.630 4.660 -0.001 0.000 0.354 82 W C 0.671 177.216 176.519 0.042 0.000 1.302 82 W CA -0.690 56.675 57.345 0.033 0.000 1.281 82 W CB 0.733 30.170 29.460 -0.037 0.000 1.165 82 W HN 0.683 nan 8.180 nan 0.000 0.603 83 N N 0.827 118.579 118.700 -1.580 0.000 2.364 83 N HA -0.159 4.581 4.740 -0.000 0.000 0.183 83 N C 1.528 176.539 175.510 -0.831 0.000 1.022 83 N CA 1.953 54.116 53.050 -1.479 0.000 0.883 83 N CB -0.580 36.529 38.487 -2.297 0.000 0.965 83 N HN 0.452 nan 8.380 nan 0.000 0.438 84 T N -2.373 111.901 114.554 -0.467 0.000 3.169 84 T HA 0.175 4.525 4.350 -0.000 0.000 0.250 84 T C 0.662 175.429 174.700 0.112 0.000 1.111 84 T CA 0.156 62.255 62.100 -0.002 0.000 1.010 84 T CB 0.106 69.096 68.868 0.204 0.000 0.984 84 T HN -0.123 nan 8.240 nan 0.000 0.537 85 K N 0.668 121.159 120.400 0.152 0.000 3.084 85 K HA 0.248 4.567 4.320 -0.000 0.000 0.210 85 K C -0.164 176.604 176.600 0.279 0.000 1.137 85 K CA -0.266 56.151 56.287 0.217 0.000 1.010 85 K CB 0.233 32.860 32.500 0.213 0.000 0.806 85 K HN 0.294 nan 8.250 nan 0.000 0.460 86 H N -0.461 118.648 119.070 0.065 0.000 2.525 86 H HA 0.028 4.583 4.556 -0.000 0.000 0.275 86 H C 0.277 175.671 175.328 0.109 0.000 0.984 86 H CA 0.347 56.437 56.048 0.070 0.000 1.264 86 H CB -0.099 29.690 29.762 0.045 0.000 1.432 86 H HN 0.332 nan 8.280 nan 0.000 0.549 87 H N 1.324 120.499 119.070 0.175 0.000 2.964 87 H HA 0.002 4.557 4.556 -0.000 0.000 0.328 87 H C -1.483 173.899 175.328 0.090 0.000 1.030 87 H CA -1.398 54.723 56.048 0.122 0.000 1.445 87 H CB 1.042 30.866 29.762 0.102 0.000 1.449 87 H HN 0.022 nan 8.280 nan 0.000 0.581 88 P HA -0.256 nan 4.420 nan 0.000 0.218 88 P C 1.112 178.484 177.300 0.120 0.000 1.154 88 P CA 1.849 64.937 63.100 -0.019 0.000 0.872 88 P CB 0.224 31.856 31.700 -0.114 0.000 0.790 89 E N -0.839 119.550 120.200 0.315 0.000 2.077 89 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 89 E C 1.420 178.119 176.600 0.165 0.000 0.989 89 E CA 1.269 57.816 56.400 0.245 0.000 0.800 89 E CB -0.298 29.569 29.700 0.279 0.000 0.746 89 E HN 0.201 nan 8.360 nan 0.000 0.452 90 D N -0.221 120.296 120.400 0.195 0.000 2.224 90 D HA -0.109 4.530 4.640 -0.000 0.000 0.205 90 D C 2.004 178.382 176.300 0.128 0.000 0.965 90 D CA 0.454 54.539 54.000 0.142 0.000 0.852 90 D CB -0.090 40.804 40.800 0.158 0.000 0.947 90 D HN 0.085 nan 8.370 nan 0.000 0.494 91 V N 1.323 121.312 119.914 0.124 0.000 2.250 91 V HA -0.301 3.819 4.120 -0.000 0.000 0.250 91 V C 2.482 178.640 176.094 0.107 0.000 1.060 91 V CA 2.164 64.529 62.300 0.109 0.000 1.030 91 V CB -0.500 31.360 31.823 0.061 0.000 0.643 91 V HN 0.260 nan 8.190 nan 0.000 0.445 92 E N -0.051 120.190 120.200 0.069 0.000 2.072 92 E HA -0.165 4.184 4.350 -0.000 0.000 0.191 92 E C -0.142 176.479 176.600 0.035 0.000 0.985 92 E CA 1.221 57.644 56.400 0.038 0.000 0.801 92 E CB -0.670 29.041 29.700 0.019 0.000 0.750 92 E HN 0.501 nan 8.360 nan 0.000 0.452 93 P HA -0.107 nan 4.420 nan 0.000 0.217 93 P C 0.930 178.263 177.300 0.056 0.000 1.150 93 P CA 1.948 65.076 63.100 0.045 0.000 0.832 93 P CB -0.039 31.694 31.700 0.054 0.000 0.787 94 A N 0.040 122.916 122.820 0.092 0.000 1.902 94 A HA -0.163 4.156 4.320 -0.000 0.000 0.217 94 A C 2.124 179.772 177.584 0.108 0.000 1.181 94 A CA 1.277 53.391 52.037 0.128 0.000 0.623 94 A CB -1.694 17.419 19.000 0.189 0.000 0.818 94 A HN 0.141 nan 8.150 nan 0.000 0.443 95 L N -0.796 120.470 121.223 0.071 0.000 2.005 95 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 95 L C 2.439 179.216 176.870 -0.154 0.000 1.072 95 L CA 1.900 56.648 54.840 -0.152 0.000 0.744 95 L CB -0.908 40.995 42.059 -0.261 0.000 0.895 95 L HN 0.313 nan 8.230 nan 0.000 0.433 96 R N 0.370 120.822 120.500 -0.080 0.000 2.096 96 R HA -0.189 4.151 4.340 -0.000 0.000 0.240 96 R C 2.215 178.488 176.300 -0.046 0.000 1.139 96 R CA 1.032 57.094 56.100 -0.063 0.000 0.952 96 R CB -0.760 29.522 30.300 -0.030 0.000 0.854 96 R HN 0.321 nan 8.270 nan 0.000 0.436 97 K N 0.488 120.878 120.400 -0.016 0.000 2.044 97 K HA -0.114 4.206 4.320 -0.000 0.000 0.210 97 K C 2.005 178.596 176.600 -0.015 0.000 1.049 97 K CA 1.869 58.155 56.287 -0.002 0.000 0.927 97 K CB -0.592 31.923 32.500 0.025 0.000 0.713 97 K HN 0.135 nan 8.250 nan 0.000 0.443 98 T N 2.043 116.582 114.554 -0.025 0.000 2.759 98 T HA -0.098 4.251 4.350 -0.000 0.000 0.269 98 T C 1.903 176.560 174.700 -0.072 0.000 1.042 98 T CA 1.265 63.342 62.100 -0.039 0.000 1.140 98 T CB -0.077 68.763 68.868 -0.046 0.000 0.864 98 T HN 0.171 nan 8.240 nan 0.000 0.455 99 L N 0.456 121.616 121.223 -0.104 0.000 2.093 99 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 99 L C 3.006 179.836 176.870 -0.066 0.000 1.085 99 L CA 1.072 55.848 54.840 -0.106 0.000 0.755 99 L CB -0.693 41.297 42.059 -0.115 0.000 0.904 99 L HN 0.242 nan 8.230 nan 0.000 0.435 100 A N 0.384 123.177 122.820 -0.046 0.000 1.845 100 A HA -0.237 4.083 4.320 -0.000 0.000 0.215 100 A C 1.899 179.470 177.584 -0.021 0.000 1.195 100 A CA 2.093 54.113 52.037 -0.027 0.000 0.616 100 A CB -0.628 18.362 19.000 -0.016 0.000 0.832 100 A HN 0.330 nan 8.150 nan 0.000 0.443 101 D N 0.094 120.485 120.400 -0.016 0.000 2.123 101 D HA -0.116 4.524 4.640 -0.000 0.000 0.196 101 D C 1.756 178.049 176.300 -0.013 0.000 0.992 101 D CA 1.060 55.056 54.000 -0.006 0.000 0.833 101 D CB -0.372 40.430 40.800 0.004 0.000 0.954 101 D HN 0.426 nan 8.370 nan 0.000 0.455 102 L N -0.241 120.965 121.223 -0.028 0.000 2.478 102 L HA -0.006 4.334 4.340 -0.000 0.000 0.223 102 L C 0.292 177.134 176.870 -0.047 0.000 1.140 102 L CA 0.300 55.117 54.840 -0.038 0.000 0.842 102 L CB -0.315 41.706 42.059 -0.062 0.000 0.953 102 L HN 0.069 nan 8.230 nan 0.000 0.452 103 Q N 0.363 120.137 119.800 -0.043 0.000 2.463 103 Q HA -0.189 4.151 4.340 -0.000 0.000 0.299 103 Q C -0.737 175.228 176.000 -0.058 0.000 1.353 103 Q CA 0.438 56.217 55.803 -0.040 0.000 0.828 103 Q CB -1.489 27.234 28.738 -0.025 0.000 1.157 103 Q HN 0.461 nan 8.270 nan 0.000 0.436 104 L N -0.808 120.363 121.223 -0.087 0.000 2.309 104 L HA 0.360 4.699 4.340 -0.000 0.000 0.261 104 L C 1.206 178.018 176.870 -0.096 0.000 1.021 104 L CA -0.968 53.795 54.840 -0.128 0.000 0.823 104 L CB 1.279 43.200 42.059 -0.230 0.000 1.366 104 L HN -0.015 nan 8.230 nan 0.000 0.423 105 E N 0.542 120.708 120.200 -0.056 0.000 2.400 105 E HA 0.057 4.407 4.350 -0.000 0.000 0.195 105 E C -0.940 175.730 176.600 0.116 0.000 1.012 105 E CA 0.582 57.013 56.400 0.052 0.000 0.875 105 E CB 0.548 30.331 29.700 0.138 0.000 0.859 105 E HN 0.518 nan 8.360 nan 0.000 0.498 106 Y N -1.883 118.354 120.300 -0.104 0.000 2.641 106 Y HA 0.560 5.110 4.550 -0.000 0.000 0.333 106 Y C -1.415 174.391 175.900 -0.157 0.000 1.174 106 Y CA -1.559 56.461 58.100 -0.133 0.000 1.057 106 Y CB 0.381 38.769 38.460 -0.121 0.000 1.322 106 Y HN -0.285 nan 8.280 nan 0.000 0.457 107 L N 2.233 123.321 121.223 -0.224 0.000 2.344 107 L HA 0.476 4.816 4.340 -0.000 0.000 0.272 107 L C 0.190 176.948 176.870 -0.187 0.000 1.035 107 L CA -0.094 54.568 54.840 -0.297 0.000 0.807 107 L CB 1.558 43.471 42.059 -0.242 0.000 1.237 107 L HN 0.899 nan 8.230 nan 0.000 0.442 108 D N 0.955 121.136 120.400 -0.366 0.000 2.305 108 D HA 0.155 4.795 4.640 -0.000 0.000 0.206 108 D C -0.473 175.558 176.300 -0.447 0.000 0.974 108 D CA 0.683 54.365 54.000 -0.530 0.000 0.871 108 D CB 0.432 40.442 40.800 -1.316 0.000 0.947 108 D HN 0.136 nan 8.370 nan 0.000 0.516 109 L N -0.122 120.948 121.223 -0.256 0.000 2.526 109 L HA 0.372 4.712 4.340 -0.000 0.000 0.263 109 L C -2.221 174.716 176.870 0.113 0.000 0.943 109 L CA -0.994 53.842 54.840 -0.008 0.000 0.859 109 L CB 1.598 43.758 42.059 0.167 0.000 1.313 109 L HN -0.048 nan 8.230 nan 0.000 0.406 110 Y N 5.473 125.737 120.300 -0.060 0.000 2.326 110 Y HA 0.711 5.261 4.550 -0.001 0.000 0.329 110 Y C -1.271 174.593 175.900 -0.061 0.000 0.973 110 Y CA -0.964 57.093 58.100 -0.071 0.000 1.162 110 Y CB 1.412 39.814 38.460 -0.097 0.000 1.147 110 Y HN 0.585 nan 8.280 nan 0.000 0.456 111 L N 6.100 127.184 121.223 -0.232 0.000 2.331 111 L HA 0.493 4.833 4.340 -0.000 0.000 0.275 111 L C -0.214 176.435 176.870 -0.368 0.000 1.022 111 L CA -0.939 53.755 54.840 -0.243 0.000 0.812 111 L CB 1.941 43.907 42.059 -0.155 0.000 1.257 111 L HN 0.658 nan 8.230 nan 0.000 0.435 112 M N 1.843 121.304 119.600 -0.232 0.000 2.146 112 M HA 0.085 4.565 4.480 -0.000 0.000 0.352 112 M C 1.025 177.297 176.300 -0.047 0.000 1.343 112 M CA 0.119 55.326 55.300 -0.155 0.000 1.115 112 M CB 0.567 33.139 32.600 -0.046 0.000 1.657 112 M HN 0.638 nan 8.290 nan 0.000 0.471 113 H N 4.007 123.020 119.070 -0.096 0.000 2.353 113 H HA -0.069 4.486 4.556 -0.000 0.000 0.300 113 H C -0.816 174.298 175.328 -0.357 0.000 1.090 113 H CA 1.536 57.497 56.048 -0.146 0.000 1.327 113 H CB 0.485 30.291 29.762 0.073 0.000 1.383 113 H HN 0.650 nan 8.280 nan 0.000 0.508 114 W N -1.764 119.504 121.300 -0.054 0.000 3.167 114 W HA 0.235 4.895 4.660 -0.000 0.000 0.324 114 W C -1.838 174.524 176.519 -0.262 0.000 1.230 114 W CA -1.835 55.296 57.345 -0.356 0.000 1.184 114 W CB 1.291 30.148 29.460 -1.004 0.000 1.414 114 W HN -0.206 nan 8.180 nan 0.000 0.551 115 P HA -0.090 nan 4.420 nan 0.000 0.229 115 P C -0.313 176.928 177.300 -0.099 0.000 1.160 115 P CA 1.177 63.965 63.100 -0.521 0.000 0.777 115 P CB 0.256 31.062 31.700 -1.490 0.000 0.814 116 Y N -0.528 119.627 120.300 -0.241 0.000 2.387 116 Y HA 0.750 5.300 4.550 -0.000 0.000 0.330 116 Y C -0.037 175.444 175.900 -0.698 0.000 1.133 116 Y CA -2.305 55.471 58.100 -0.540 0.000 1.152 116 Y CB 0.482 38.268 38.460 -1.122 0.000 1.215 116 Y HN -0.078 nan 8.280 nan 0.000 0.466 117 A N 3.954 126.556 122.820 -0.364 0.000 2.294 117 A HA 0.745 5.065 4.320 -0.000 0.000 0.330 117 A C -1.204 176.444 177.584 0.108 0.000 1.133 117 A CA -0.854 50.897 52.037 -0.477 0.000 0.836 117 A CB 0.541 19.415 19.000 -0.211 0.000 1.190 117 A HN 0.837 nan 8.150 nan 0.000 0.492 118 F N -0.416 119.419 119.950 -0.192 0.000 2.556 118 F HA 0.353 4.879 4.527 -0.000 0.000 0.327 118 F C 0.646 176.452 175.800 0.010 0.000 1.059 118 F CA -0.978 57.016 58.000 -0.010 0.000 0.953 118 F CB 1.534 40.477 39.000 -0.094 0.000 1.227 118 F HN 0.741 nan 8.300 nan 0.000 0.478 119 E N 2.493 122.821 120.200 0.214 0.000 2.608 119 E HA -0.084 4.266 4.350 -0.000 0.000 0.259 119 E C -0.212 176.466 176.600 0.130 0.000 0.951 119 E CA 0.006 56.483 56.400 0.128 0.000 0.945 119 E CB 0.425 30.158 29.700 0.056 0.000 0.916 119 E HN 0.508 nan 8.360 nan 0.000 0.477 120 R N 2.703 123.269 120.500 0.110 0.000 2.774 120 R HA 0.575 4.915 4.340 -0.000 0.000 0.269 120 R C 0.483 176.835 176.300 0.085 0.000 1.068 120 R CA 0.154 56.315 56.100 0.102 0.000 1.180 120 R CB 0.684 31.029 30.300 0.074 0.000 1.077 120 R HN 0.627 nan 8.270 nan 0.000 0.513 121 G N 0.556 109.411 108.800 0.090 0.000 2.357 121 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.289 121 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.289 121 G C -1.073 173.883 174.900 0.094 0.000 1.302 121 G CA -0.189 44.957 45.100 0.077 0.000 0.936 121 G HN 0.534 nan 8.290 nan 0.000 0.513 122 D N 0.075 120.523 120.400 0.080 0.000 2.339 122 D HA 0.078 4.718 4.640 -0.000 0.000 0.217 122 D C 0.831 177.185 176.300 0.091 0.000 1.050 122 D CA 0.210 54.259 54.000 0.081 0.000 0.856 122 D CB 0.145 40.983 40.800 0.062 0.000 0.922 122 D HN 0.386 nan 8.370 nan 0.000 0.518 123 N N 1.219 119.981 118.700 0.104 0.000 2.500 123 N HA 0.088 4.828 4.740 -0.000 0.000 0.236 123 N C -1.896 173.709 175.510 0.158 0.000 1.022 123 N CA -1.709 51.414 53.050 0.121 0.000 0.935 123 N CB 1.620 40.174 38.487 0.112 0.000 1.147 123 N HN -0.268 nan 8.380 nan 0.000 0.512 124 P HA -0.106 nan 4.420 nan 0.000 0.218 124 P C -0.685 176.603 177.300 -0.021 0.000 1.146 124 P CA 1.238 64.347 63.100 0.016 0.000 0.813 124 P CB 0.118 31.626 31.700 -0.319 0.000 0.778 125 F N -0.353 119.804 119.950 0.345 0.000 2.686 125 F HA 0.297 4.824 4.527 -0.001 0.000 0.365 125 F C -2.294 173.544 175.800 0.063 0.000 1.196 125 F CA -2.911 55.246 58.000 0.263 0.000 1.198 125 F CB 0.936 40.068 39.000 0.219 0.000 1.454 125 F HN -0.193 nan 8.300 nan 0.000 0.539 126 P HA 0.147 nan 4.420 nan 0.000 0.274 126 P C -0.526 176.708 177.300 -0.110 0.000 1.291 126 P CA 0.007 63.106 63.100 -0.001 0.000 0.815 126 P CB 1.000 32.693 31.700 -0.012 0.000 0.897 127 K N 3.269 123.632 120.400 -0.062 0.000 2.280 127 K HA 0.508 4.828 4.320 -0.000 0.000 0.234 127 K C 0.192 176.740 176.600 -0.086 0.000 1.028 127 K CA -0.795 55.428 56.287 -0.106 0.000 0.882 127 K CB 1.232 33.692 32.500 -0.066 0.000 1.194 127 K HN 0.476 nan 8.250 nan 0.000 0.458 128 N N 0.196 118.839 118.700 -0.095 0.000 2.537 128 N HA 0.286 5.026 4.740 -0.000 0.000 0.281 128 N C -0.093 175.379 175.510 -0.064 0.000 1.097 128 N CA 0.054 53.061 53.050 -0.072 0.000 0.964 128 N CB 1.471 39.910 38.487 -0.080 0.000 1.588 128 N HN 0.654 nan 8.380 nan 0.000 0.511 129 A N 3.002 125.795 122.820 -0.045 0.000 4.920 129 A HA -0.457 3.863 4.320 -0.000 0.000 0.357 129 A C 1.346 178.904 177.584 -0.044 0.000 1.642 129 A CA 2.598 54.612 52.037 -0.039 0.000 0.716 129 A CB -2.322 16.655 19.000 -0.038 0.000 1.508 129 A HN 0.937 nan 8.150 nan 0.000 0.443 130 D N 0.712 121.081 120.400 -0.052 0.000 2.357 130 D HA 0.158 4.797 4.640 -0.000 0.000 0.216 130 D C 1.500 177.762 176.300 -0.063 0.000 0.973 130 D CA 1.997 55.964 54.000 -0.055 0.000 0.912 130 D CB -0.993 39.771 40.800 -0.060 0.000 0.900 130 D HN 2.331 nan 8.370 nan 0.000 0.501 131 G N -0.203 108.555 108.800 -0.071 0.000 2.175 131 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 131 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 131 G C 0.394 175.227 174.900 -0.112 0.000 0.982 131 G CA 0.351 45.404 45.100 -0.077 0.000 0.641 131 G HN 0.480 nan 8.290 nan 0.000 0.527 132 T N 2.062 116.535 114.554 -0.136 0.000 2.899 132 T HA 0.500 4.849 4.350 -0.000 0.000 0.295 132 T C 0.978 175.504 174.700 -0.290 0.000 1.033 132 T CA -0.189 61.794 62.100 -0.195 0.000 1.084 132 T CB 1.080 69.836 68.868 -0.187 0.000 0.979 132 T HN 0.177 nan 8.240 nan 0.000 0.532 133 I N 3.400 123.710 120.570 -0.434 0.000 2.517 133 I HA 0.092 4.262 4.170 -0.000 0.000 0.285 133 I C 1.167 176.744 176.117 -0.900 0.000 1.106 133 I CA -0.001 60.896 61.300 -0.672 0.000 1.402 133 I CB 0.119 37.607 38.000 -0.853 0.000 1.399 133 I HN 0.632 nan 8.210 nan 0.000 0.535 134 R N 6.213 126.365 120.500 -0.580 0.000 2.419 134 R HA 0.302 4.642 4.340 -0.000 0.000 0.305 134 R C -0.725 175.381 176.300 -0.323 0.000 1.242 134 R CA -0.558 55.296 56.100 -0.409 0.000 1.105 134 R CB -0.253 29.927 30.300 -0.201 0.000 1.116 134 R HN 0.268 nan 8.270 nan 0.000 0.523 135 Y N 1.242 121.503 120.300 -0.065 0.000 2.153 135 Y HA 0.062 4.612 4.550 -0.000 0.000 0.383 135 Y C 0.754 176.730 175.900 0.127 0.000 1.281 135 Y CA -0.053 58.105 58.100 0.097 0.000 1.804 135 Y CB 0.261 38.863 38.460 0.237 0.000 1.546 135 Y HN 0.619 nan 8.280 nan 0.000 0.694 136 D N -2.429 118.232 120.400 0.434 0.000 2.559 136 D HA 0.636 5.275 4.640 -0.000 0.000 0.250 136 D C -0.600 175.865 176.300 0.274 0.000 1.135 136 D CA -0.369 53.793 54.000 0.269 0.000 0.955 136 D CB 1.542 42.477 40.800 0.224 0.000 1.442 136 D HN 0.474 nan 8.370 nan 0.000 0.471 137 A N 0.402 123.333 122.820 0.185 0.000 2.431 137 A HA 0.277 4.597 4.320 -0.000 0.000 0.239 137 A C 0.458 178.137 177.584 0.158 0.000 1.230 137 A CA -0.126 51.998 52.037 0.146 0.000 0.928 137 A CB -0.155 18.891 19.000 0.076 0.000 1.006 137 A HN 0.462 nan 8.150 nan 0.000 0.520 138 T N 1.848 116.510 114.554 0.181 0.000 2.905 138 T HA 0.024 4.374 4.350 -0.000 0.000 0.299 138 T C 0.145 174.954 174.700 0.181 0.000 1.024 138 T CA 0.488 62.692 62.100 0.173 0.000 1.151 138 T CB -0.050 68.936 68.868 0.197 0.000 0.987 138 T HN 0.440 nan 8.240 nan 0.000 0.535 139 H N 2.484 121.574 119.070 0.033 0.000 2.551 139 H HA 0.078 4.634 4.556 -0.001 0.000 0.358 139 H C 0.939 176.261 175.328 -0.010 0.000 1.151 139 H CA -0.579 55.423 56.048 -0.078 0.000 1.374 139 H CB 0.540 30.184 29.762 -0.197 0.000 1.473 139 H HN 0.838 nan 8.280 nan 0.000 0.574 140 Y N 2.112 122.436 120.300 0.040 0.000 2.333 140 Y HA -0.063 4.487 4.550 -0.000 0.000 0.290 140 Y C 2.062 178.176 175.900 0.356 0.000 1.144 140 Y CA 0.530 58.755 58.100 0.208 0.000 1.228 140 Y CB -0.211 38.387 38.460 0.229 0.000 0.985 140 Y HN 0.372 nan 8.280 nan 0.000 0.542 141 K N 0.577 121.288 120.400 0.519 0.000 2.097 141 K HA -0.145 4.174 4.320 -0.000 0.000 0.206 141 K C 1.372 178.129 176.600 0.262 0.000 1.049 141 K CA 1.528 58.031 56.287 0.360 0.000 0.933 141 K CB -0.187 32.362 32.500 0.082 0.000 0.717 141 K HN 0.432 nan 8.250 nan 0.000 0.442 142 D N 0.156 120.662 120.400 0.178 0.000 2.123 142 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 142 D C 1.857 178.215 176.300 0.095 0.000 0.976 142 D CA 1.259 55.314 54.000 0.092 0.000 0.831 142 D CB -0.216 40.602 40.800 0.030 0.000 0.974 142 D HN 0.118 nan 8.370 nan 0.000 0.469 143 T N 0.731 115.358 114.554 0.121 0.000 2.720 143 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 143 T C 1.627 176.373 174.700 0.076 0.000 1.037 143 T CA 0.781 62.909 62.100 0.047 0.000 1.144 143 T CB -0.322 68.503 68.868 -0.072 0.000 0.864 143 T HN 0.357 nan 8.240 nan 0.000 0.444 144 W N 2.322 123.634 121.300 0.019 0.000 2.338 144 W HA -0.148 4.511 4.660 -0.001 0.000 0.304 144 W C 1.685 178.209 176.519 0.009 0.000 1.212 144 W CA 1.113 58.464 57.345 0.011 0.000 1.264 144 W CB -0.122 29.375 29.460 0.062 0.000 1.142 144 W HN 0.129 nan 8.180 nan 0.000 0.512 145 K N 0.370 120.844 120.400 0.123 0.000 2.148 145 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 145 K C 2.123 178.675 176.600 -0.080 0.000 1.050 145 K CA 1.457 57.757 56.287 0.021 0.000 0.942 145 K CB -1.097 31.449 32.500 0.076 0.000 0.724 145 K HN 0.192 nan 8.250 nan 0.000 0.446 146 A N 1.039 123.820 122.820 -0.065 0.000 1.968 146 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 146 A C 2.259 179.772 177.584 -0.119 0.000 1.169 146 A CA 0.817 52.815 52.037 -0.065 0.000 0.638 146 A CB -0.448 18.534 19.000 -0.029 0.000 0.812 146 A HN 0.159 nan 8.150 nan 0.000 0.446 147 L N -0.755 120.332 121.223 -0.226 0.000 2.156 147 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 147 L C 2.446 179.103 176.870 -0.355 0.000 1.095 147 L CA 1.215 55.871 54.840 -0.307 0.000 0.770 147 L CB -0.364 41.373 42.059 -0.537 0.000 0.914 147 L HN 0.458 nan 8.230 nan 0.000 0.439 148 E N -0.006 119.941 120.200 -0.421 0.000 2.150 148 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 148 E C 2.215 178.725 176.600 -0.150 0.000 0.985 148 E CA 0.968 57.188 56.400 -0.300 0.000 0.814 148 E CB -0.113 29.451 29.700 -0.227 0.000 0.752 148 E HN 0.493 nan 8.360 nan 0.000 0.466 149 A N 0.838 123.589 122.820 -0.116 0.000 2.067 149 A HA -0.113 4.206 4.320 -0.000 0.000 0.219 149 A C 2.054 179.600 177.584 -0.063 0.000 1.158 149 A CA 0.790 52.787 52.037 -0.068 0.000 0.661 149 A CB -0.407 18.566 19.000 -0.046 0.000 0.801 149 A HN 0.134 nan 8.150 nan 0.000 0.452 150 L N -1.067 120.109 121.223 -0.078 0.000 2.131 150 L HA -0.078 4.261 4.340 -0.000 0.000 0.206 150 L C 2.342 179.173 176.870 -0.066 0.000 1.087 150 L CA 0.657 55.458 54.840 -0.065 0.000 0.767 150 L CB -0.661 41.365 42.059 -0.055 0.000 0.917 150 L HN 0.178 nan 8.230 nan 0.000 0.441 151 V N 0.490 120.358 119.914 -0.077 0.000 2.515 151 V HA -0.248 3.872 4.120 -0.000 0.000 0.250 151 V C 2.806 178.869 176.094 -0.052 0.000 1.058 151 V CA 1.683 63.945 62.300 -0.062 0.000 1.064 151 V CB -0.761 31.024 31.823 -0.062 0.000 0.675 151 V HN 0.454 nan 8.190 nan 0.000 0.461 152 A N 0.031 122.821 122.820 -0.050 0.000 1.877 152 A HA -0.218 4.101 4.320 -0.000 0.000 0.216 152 A C 2.151 179.712 177.584 -0.038 0.000 1.186 152 A CA 1.711 53.725 52.037 -0.039 0.000 0.620 152 A CB -0.396 18.583 19.000 -0.034 0.000 0.822 152 A HN 0.540 nan 8.150 nan 0.000 0.443 153 K N -0.914 119.462 120.400 -0.040 0.000 2.525 153 K HA 0.176 4.496 4.320 -0.000 0.000 0.192 153 K C 0.997 177.571 176.600 -0.043 0.000 1.029 153 K CA 0.425 56.690 56.287 -0.037 0.000 1.029 153 K CB -0.294 32.185 32.500 -0.035 0.000 0.814 153 K HN 0.686 nan 8.250 nan 0.000 0.503 154 G N 1.452 110.221 108.800 -0.050 0.000 2.168 154 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.257 154 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.257 154 G C 0.616 175.489 174.900 -0.044 0.000 0.997 154 G CA 0.203 45.266 45.100 -0.062 0.000 0.708 154 G HN 0.323 nan 8.290 nan 0.000 0.520 155 L N -1.234 119.966 121.223 -0.039 0.000 2.418 155 L HA 0.284 4.624 4.340 -0.000 0.000 0.218 155 L C 0.659 177.509 176.870 -0.032 0.000 1.125 155 L CA 0.519 55.339 54.840 -0.032 0.000 0.835 155 L CB 0.272 42.288 42.059 -0.072 0.000 0.953 155 L HN 0.172 nan 8.230 nan 0.000 0.454 156 V N -0.686 119.205 119.914 -0.037 0.000 2.733 156 V HA 0.249 4.369 4.120 -0.000 0.000 0.306 156 V C 0.477 176.557 176.094 -0.023 0.000 1.084 156 V CA -0.770 61.511 62.300 -0.033 0.000 0.905 156 V CB 2.232 34.022 31.823 -0.055 0.000 1.010 156 V HN 0.087 nan 8.190 nan 0.000 0.424 157 R N 2.294 122.788 120.500 -0.010 0.000 2.075 157 R HA 0.352 4.692 4.340 -0.000 0.000 0.226 157 R C 0.586 176.864 176.300 -0.037 0.000 1.114 157 R CA 1.310 57.386 56.100 -0.040 0.000 0.972 157 R CB 0.278 30.548 30.300 -0.050 0.000 0.869 157 R HN 0.749 nan 8.270 nan 0.000 0.437 158 A N 0.756 123.559 122.820 -0.029 0.000 2.498 158 A HA 0.675 4.995 4.320 -0.000 0.000 0.298 158 A C -1.014 176.583 177.584 0.021 0.000 1.075 158 A CA -0.698 51.334 52.037 -0.008 0.000 0.714 158 A CB 1.540 20.536 19.000 -0.007 0.000 1.299 158 A HN 0.054 nan 8.150 nan 0.000 0.407 159 L N 0.549 121.798 121.223 0.044 0.000 2.319 159 L HA 0.901 5.241 4.340 -0.000 0.000 0.267 159 L C 0.594 177.577 176.870 0.187 0.000 1.011 159 L CA -0.634 54.229 54.840 0.038 0.000 0.818 159 L CB 2.412 44.346 42.059 -0.208 0.000 1.316 159 L HN 0.980 nan 8.230 nan 0.000 0.432 160 G N 0.687 109.595 108.800 0.180 0.000 2.645 160 G HA2 0.680 4.639 3.960 -0.000 0.000 0.292 160 G HA3 0.680 4.639 3.960 -0.000 0.000 0.292 160 G C -1.901 173.008 174.900 0.015 0.000 1.415 160 G CA -0.658 44.520 45.100 0.130 0.000 0.785 160 G HN 0.344 nan 8.290 nan 0.000 0.483 161 L N 0.509 121.629 121.223 -0.172 0.000 2.346 161 L HA 0.738 5.077 4.340 -0.000 0.000 0.274 161 L C 0.029 176.774 176.870 -0.208 0.000 1.007 161 L CA -0.954 53.627 54.840 -0.432 0.000 0.818 161 L CB 2.252 43.745 42.059 -0.944 0.000 1.284 161 L HN 0.520 nan 8.230 nan 0.000 0.424 162 S N 2.452 118.077 115.700 -0.124 0.000 2.519 162 S HA 0.400 4.870 4.470 -0.000 0.000 0.309 162 S C 0.016 174.605 174.600 -0.018 0.000 1.100 162 S CA -0.465 57.697 58.200 -0.062 0.000 1.059 162 S CB 0.474 63.569 63.200 -0.176 0.000 1.008 162 S HN 0.773 nan 8.310 nan 0.000 0.478 163 N N 1.932 120.618 118.700 -0.025 0.000 2.754 163 N HA -0.160 4.580 4.740 -0.000 0.000 0.248 163 N C -1.068 174.428 175.510 -0.023 0.000 1.093 163 N CA 0.869 53.870 53.050 -0.082 0.000 0.699 163 N CB -1.734 36.355 38.487 -0.665 0.000 1.016 163 N HN 0.630 nan 8.380 nan 0.000 0.552 164 F N 0.763 120.601 119.950 -0.186 0.000 2.397 164 F HA 0.346 4.873 4.527 -0.000 0.000 0.331 164 F C 1.451 177.149 175.800 -0.171 0.000 1.090 164 F CA -0.665 57.191 58.000 -0.241 0.000 1.065 164 F CB 1.139 39.965 39.000 -0.290 0.000 1.184 164 F HN -0.034 nan 8.300 nan 0.000 0.499 165 S N 0.089 115.722 115.700 -0.111 0.000 2.693 165 S HA 0.169 4.639 4.470 -0.000 0.000 0.276 165 S C 1.037 175.539 174.600 -0.164 0.000 1.192 165 S CA -0.184 57.948 58.200 -0.114 0.000 0.994 165 S CB 1.402 64.499 63.200 -0.171 0.000 1.012 165 S HN 0.742 nan 8.310 nan 0.000 0.550 166 S N 0.751 116.264 115.700 -0.313 0.000 2.370 166 S HA -0.193 4.276 4.470 -0.000 0.000 0.226 166 S C 1.917 176.283 174.600 -0.390 0.000 1.033 166 S CA 0.691 58.525 58.200 -0.610 0.000 1.011 166 S CB -0.591 61.985 63.200 -1.039 0.000 0.852 166 S HN 0.645 nan 8.310 nan 0.000 0.457 167 R N 1.563 121.893 120.500 -0.283 0.000 2.073 167 R HA 0.006 4.345 4.340 -0.000 0.000 0.234 167 R C 2.495 178.770 176.300 -0.040 0.000 1.134 167 R CA 1.942 57.964 56.100 -0.130 0.000 0.952 167 R CB -0.924 29.309 30.300 -0.112 0.000 0.850 167 R HN 0.704 nan 8.270 nan 0.000 0.433 168 Q N -0.374 119.379 119.800 -0.079 0.000 2.167 168 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 168 Q C 2.253 178.255 176.000 0.004 0.000 0.970 168 Q CA 1.244 56.995 55.803 -0.085 0.000 0.855 168 Q CB -0.057 28.419 28.738 -0.436 0.000 0.911 168 Q HN 0.341 nan 8.270 nan 0.000 0.438 169 I N 1.065 121.640 120.570 0.008 0.000 2.226 169 I HA -0.270 3.899 4.170 -0.000 0.000 0.245 169 I C 1.458 177.565 176.117 -0.017 0.000 1.100 169 I CA 1.100 62.382 61.300 -0.030 0.000 1.374 169 I CB -0.141 37.873 38.000 0.025 0.000 1.057 169 I HN 0.130 nan 8.210 nan 0.000 0.413 170 D N 0.329 120.766 120.400 0.061 0.000 2.178 170 D HA -0.193 4.447 4.640 -0.000 0.000 0.202 170 D C 1.746 178.070 176.300 0.040 0.000 0.974 170 D CA 1.063 55.102 54.000 0.064 0.000 0.841 170 D CB -0.331 40.531 40.800 0.104 0.000 0.953 170 D HN 0.263 nan 8.370 nan 0.000 0.478 171 D N -0.108 120.345 120.400 0.087 0.000 2.144 171 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 171 D C 1.988 178.364 176.300 0.126 0.000 0.978 171 D CA 0.457 54.557 54.000 0.166 0.000 0.833 171 D CB 0.127 41.156 40.800 0.380 0.000 0.961 171 D HN -0.015 nan 8.370 nan 0.000 0.470 172 V N 0.250 120.177 119.914 0.023 0.000 2.453 172 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 172 V C 2.325 178.253 176.094 -0.277 0.000 1.048 172 V CA 0.802 62.962 62.300 -0.233 0.000 1.049 172 V CB -0.262 31.155 31.823 -0.676 0.000 0.672 172 V HN 0.206 nan 8.190 nan 0.000 0.457 173 L N 1.061 122.168 121.223 -0.192 0.000 2.201 173 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 173 L C 2.666 179.501 176.870 -0.059 0.000 1.105 173 L CA 2.155 56.918 54.840 -0.128 0.000 0.775 173 L CB -1.148 40.855 42.059 -0.093 0.000 0.913 173 L HN 0.559 nan 8.230 nan 0.000 0.440 174 S N -1.199 114.482 115.700 -0.032 0.000 2.474 174 S HA -0.056 4.414 4.470 -0.000 0.000 0.235 174 S C 1.344 175.944 174.600 -0.000 0.000 0.997 174 S CA 0.910 59.105 58.200 -0.009 0.000 0.949 174 S CB -0.374 62.829 63.200 0.004 0.000 0.766 174 S HN 0.298 nan 8.310 nan 0.000 0.517 175 V N -3.154 116.763 119.914 0.005 0.000 3.337 175 V HA 0.715 4.834 4.120 -0.000 0.000 0.307 175 V C 0.475 176.620 176.094 0.084 0.000 1.505 175 V CA -0.434 61.888 62.300 0.037 0.000 1.072 175 V CB -0.554 31.294 31.823 0.042 0.000 0.929 175 V HN 0.509 nan 8.190 nan 0.000 0.455 176 A N 0.652 123.516 122.820 0.073 0.000 2.450 176 A HA 0.630 4.950 4.320 -0.000 0.000 0.255 176 A C 1.207 178.891 177.584 0.167 0.000 1.096 176 A CA 0.676 52.830 52.037 0.196 0.000 0.778 176 A CB 0.732 19.824 19.000 0.152 0.000 1.031 176 A HN 0.405 nan 8.150 nan 0.000 0.494 177 S N 0.923 116.741 115.700 0.195 0.000 2.470 177 S HA 0.096 4.566 4.470 -0.000 0.000 0.222 177 S C 0.431 175.104 174.600 0.122 0.000 1.024 177 S CA 0.468 58.736 58.200 0.114 0.000 0.931 177 S CB 0.197 63.445 63.200 0.080 0.000 0.791 177 S HN 0.539 nan 8.310 nan 0.000 0.513 178 V N 3.786 123.819 119.914 0.198 0.000 2.407 178 V HA 0.368 4.488 4.120 -0.000 0.000 0.291 178 V C -0.330 175.991 176.094 0.377 0.000 1.018 178 V CA -0.832 61.589 62.300 0.202 0.000 0.842 178 V CB 1.434 33.312 31.823 0.092 0.000 0.996 178 V HN 0.245 nan 8.190 nan 0.000 0.426 179 R N 4.709 125.370 120.500 0.267 0.000 2.390 179 R HA 0.387 4.726 4.340 -0.000 0.000 0.291 179 R C -2.620 173.931 176.300 0.417 0.000 1.070 179 R CA -1.798 54.438 56.100 0.227 0.000 1.014 179 R CB 0.568 30.826 30.300 -0.070 0.000 1.007 179 R HN 0.369 nan 8.270 nan 0.000 0.466 180 P HA -0.074 nan 4.420 nan 0.000 0.264 180 P C -0.212 177.286 177.300 0.330 0.000 1.183 180 P CA 0.443 63.734 63.100 0.319 0.000 0.763 180 P CB 0.786 32.451 31.700 -0.058 0.000 0.807 181 A N 3.030 126.000 122.820 0.251 0.000 2.063 181 A HA 0.246 4.566 4.320 -0.000 0.000 0.211 181 A C 0.480 178.111 177.584 0.078 0.000 1.177 181 A CA 0.910 53.013 52.037 0.109 0.000 0.759 181 A CB 0.205 19.111 19.000 -0.156 0.000 0.857 181 A HN 0.405 nan 8.150 nan 0.000 0.468 182 V N 0.058 120.014 119.914 0.070 0.000 2.841 182 V HA 0.490 4.610 4.120 -0.000 0.000 0.310 182 V C -1.406 174.696 176.094 0.014 0.000 1.090 182 V CA -0.655 61.670 62.300 0.041 0.000 0.930 182 V CB 1.896 33.750 31.823 0.052 0.000 1.014 182 V HN 0.355 nan 8.190 nan 0.000 0.425 183 L N 3.559 124.787 121.223 0.008 0.000 2.325 183 L HA 0.655 4.995 4.340 -0.000 0.000 0.281 183 L C -0.419 176.462 176.870 0.019 0.000 1.004 183 L CA 0.082 54.917 54.840 -0.008 0.000 0.823 183 L CB 1.590 43.651 42.059 0.004 0.000 1.236 183 L HN 0.841 nan 8.230 nan 0.000 0.415 184 Q N 4.867 124.684 119.800 0.029 0.000 2.347 184 Q HA 0.743 5.083 4.340 -0.000 0.000 0.262 184 Q C -1.498 174.568 176.000 0.110 0.000 0.980 184 Q CA -0.668 55.188 55.803 0.088 0.000 0.867 184 Q CB 1.500 30.308 28.738 0.118 0.000 1.242 184 Q HN 0.695 nan 8.270 nan 0.000 0.453 185 V N 0.054 119.971 119.914 0.005 0.000 3.159 185 V HA 0.522 4.642 4.120 -0.000 0.000 0.308 185 V C -0.574 175.105 176.094 -0.693 0.000 1.190 185 V CA -1.261 60.916 62.300 -0.204 0.000 1.037 185 V CB 1.717 33.488 31.823 -0.086 0.000 1.060 185 V HN 0.887 nan 8.190 nan 0.000 0.437 186 E N 0.177 119.745 120.200 -1.054 0.000 2.414 186 E HA 0.374 4.724 4.350 -0.000 0.000 0.263 186 E C -1.034 175.356 176.600 -0.350 0.000 1.000 186 E CA 0.066 55.950 56.400 -0.860 0.000 0.914 186 E CB 0.837 30.305 29.700 -0.387 0.000 0.948 186 E HN 0.958 nan 8.360 nan 0.000 0.444 187 C N 6.822 126.026 119.300 -0.160 0.000 2.989 187 C HA 0.493 4.953 4.460 -0.000 0.000 0.397 187 C C -1.564 173.475 174.990 0.081 0.000 1.022 187 C CA -0.339 58.602 59.018 -0.128 0.000 1.232 187 C CB 0.558 28.260 27.740 -0.063 0.000 1.638 187 C HN 0.970 nan 8.230 nan 0.000 0.534 188 H N 2.305 121.504 119.070 0.214 0.000 2.917 188 H HA 0.317 4.873 4.556 -0.001 0.000 0.299 188 H C -2.856 172.544 175.328 0.119 0.000 1.418 188 H CA -1.089 55.100 56.048 0.234 0.000 1.138 188 H CB 0.386 30.204 29.762 0.093 0.000 1.830 188 H HN 0.101 nan 8.280 nan 0.000 0.514 189 P HA -0.173 nan 4.420 nan 0.000 0.218 189 P C 0.979 178.283 177.300 0.006 0.000 1.150 189 P CA 1.930 64.751 63.100 -0.464 0.000 0.841 189 P CB -0.152 31.144 31.700 -0.673 0.000 0.784 190 Y N -2.488 117.927 120.300 0.192 0.000 2.420 190 Y HA 0.102 4.652 4.550 -0.000 0.000 0.292 190 Y C 1.484 177.369 175.900 -0.025 0.000 1.119 190 Y CA -0.217 57.967 58.100 0.140 0.000 1.229 190 Y CB 0.364 39.014 38.460 0.316 0.000 1.026 190 Y HN -0.130 nan 8.280 nan 0.000 0.554 191 L N 0.481 121.657 121.223 -0.079 0.000 2.529 191 L HA 0.396 4.736 4.340 -0.000 0.000 0.246 191 L C 0.852 177.634 176.870 -0.147 0.000 1.394 191 L CA -0.225 54.490 54.840 -0.208 0.000 0.906 191 L CB 0.658 42.474 42.059 -0.404 0.000 1.170 191 L HN 0.055 nan 8.230 nan 0.000 0.501 192 A N 1.231 124.073 122.820 0.038 0.000 2.076 192 A HA -0.159 4.160 4.320 -0.000 0.000 0.220 192 A C 1.276 178.896 177.584 0.061 0.000 1.160 192 A CA 0.866 53.019 52.037 0.194 0.000 0.653 192 A CB -0.150 19.019 19.000 0.281 0.000 0.801 192 A HN 0.799 nan 8.150 nan 0.000 0.455 193 Q N -1.569 118.221 119.800 -0.017 0.000 2.461 193 Q HA -0.287 4.052 4.340 -0.000 0.000 0.264 193 Q C 0.590 176.556 176.000 -0.057 0.000 1.085 193 Q CA 1.152 56.929 55.803 -0.043 0.000 1.006 193 Q CB -2.475 26.233 28.738 -0.049 0.000 1.437 193 Q HN 0.943 nan 8.270 nan 0.000 0.514 194 N N 0.557 119.224 118.700 -0.055 0.000 2.069 194 N HA -0.215 4.525 4.740 -0.000 0.000 0.191 194 N C 1.337 176.767 175.510 -0.134 0.000 1.031 194 N CA 1.608 54.614 53.050 -0.073 0.000 0.852 194 N CB -0.035 38.424 38.487 -0.047 0.000 1.018 194 N HN 0.304 nan 8.380 nan 0.000 0.423 195 E N 0.694 120.741 120.200 -0.255 0.000 2.051 195 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 195 E C 1.827 178.215 176.600 -0.352 0.000 0.991 195 E CA 0.579 56.671 56.400 -0.513 0.000 0.799 195 E CB -0.303 28.702 29.700 -1.157 0.000 0.748 195 E HN 0.189 nan 8.360 nan 0.000 0.449 196 L N 0.457 121.582 121.223 -0.163 0.000 2.046 196 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 196 L C 1.988 178.918 176.870 0.100 0.000 1.077 196 L CA 1.466 56.379 54.840 0.121 0.000 0.747 196 L CB -0.429 41.705 42.059 0.124 0.000 0.896 196 L HN 0.169 nan 8.230 nan 0.000 0.432 197 I N -0.777 119.800 120.570 0.012 0.000 2.226 197 I HA -0.309 3.860 4.170 -0.000 0.000 0.245 197 I C 2.510 178.633 176.117 0.009 0.000 1.100 197 I CA 1.249 62.548 61.300 -0.002 0.000 1.374 197 I CB -0.464 37.506 38.000 -0.050 0.000 1.057 197 I HN 0.316 nan 8.210 nan 0.000 0.413 198 A N -0.360 122.458 122.820 -0.004 0.000 1.933 198 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 198 A C 2.330 179.942 177.584 0.046 0.000 1.175 198 A CA 1.649 53.686 52.037 -0.001 0.000 0.628 198 A CB -0.978 18.007 19.000 -0.024 0.000 0.814 198 A HN 0.513 nan 8.150 nan 0.000 0.444 199 H N -0.387 118.698 119.070 0.025 0.000 2.321 199 H HA -0.165 4.391 4.556 -0.000 0.000 0.300 199 H C 2.118 177.468 175.328 0.037 0.000 1.087 199 H CA 2.142 58.235 56.048 0.075 0.000 1.319 199 H CB -0.263 29.611 29.762 0.187 0.000 1.379 199 H HN 0.490 nan 8.280 nan 0.000 0.501 200 C N 1.027 120.410 119.300 0.139 0.000 2.440 200 C HA -0.095 4.365 4.460 -0.000 0.000 0.278 200 C C 2.871 177.853 174.990 -0.014 0.000 1.295 200 C CA 0.778 59.833 59.018 0.062 0.000 1.738 200 C CB -0.815 26.966 27.740 0.070 0.000 1.987 200 C HN 0.652 nan 8.230 nan 0.000 0.492 201 Q N 0.751 120.540 119.800 -0.018 0.000 2.124 201 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 201 Q C 2.437 178.402 176.000 -0.057 0.000 0.977 201 Q CA 1.734 57.518 55.803 -0.033 0.000 0.850 201 Q CB -0.316 28.402 28.738 -0.032 0.000 0.901 201 Q HN 0.762 nan 8.270 nan 0.000 0.429 202 A N 0.750 123.515 122.820 -0.092 0.000 2.066 202 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 202 A C 1.687 179.182 177.584 -0.148 0.000 1.157 202 A CA 0.853 52.814 52.037 -0.126 0.000 0.670 202 A CB 0.096 18.992 19.000 -0.173 0.000 0.804 202 A HN 0.077 nan 8.150 nan 0.000 0.453 203 R N -1.302 119.102 120.500 -0.159 0.000 2.432 203 R HA 0.219 4.559 4.340 -0.000 0.000 0.260 203 R C 1.022 177.277 176.300 -0.075 0.000 0.935 203 R CA 0.490 56.510 56.100 -0.133 0.000 1.080 203 R CB -0.497 29.714 30.300 -0.148 0.000 1.155 203 R HN 0.749 nan 8.270 nan 0.000 0.531 204 G N 1.478 110.250 108.800 -0.048 0.000 2.176 204 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.252 204 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.252 204 G C -0.391 174.543 174.900 0.056 0.000 1.024 204 G CA 0.012 45.108 45.100 -0.007 0.000 0.755 204 G HN 0.139 nan 8.290 nan 0.000 0.507 205 L N 0.390 121.635 121.223 0.037 0.000 2.329 205 L HA 0.656 4.996 4.340 -0.000 0.000 0.279 205 L C 0.262 177.151 176.870 0.033 0.000 1.014 205 L CA -0.957 53.919 54.840 0.060 0.000 0.814 205 L CB 1.551 43.634 42.059 0.040 0.000 1.257 205 L HN 0.043 nan 8.230 nan 0.000 0.424 206 E N 1.483 121.699 120.200 0.027 0.000 2.318 206 E HA 0.468 4.818 4.350 -0.000 0.000 0.265 206 E C -0.895 175.705 176.600 -0.000 0.000 1.069 206 E CA -0.478 55.921 56.400 -0.002 0.000 0.893 206 E CB 1.948 31.634 29.700 -0.023 0.000 1.076 206 E HN 0.196 nan 8.360 nan 0.000 0.414 207 V N 1.761 121.667 119.914 -0.013 0.000 2.459 207 V HA 0.318 4.438 4.120 -0.000 0.000 0.295 207 V C 0.151 176.245 176.094 -0.000 0.000 1.029 207 V CA -0.610 61.686 62.300 -0.007 0.000 0.874 207 V CB 1.837 33.647 31.823 -0.021 0.000 0.985 207 V HN 0.550 nan 8.190 nan 0.000 0.438 208 T N 4.095 118.665 114.554 0.028 0.000 2.797 208 T HA 0.662 5.012 4.350 -0.000 0.000 0.279 208 T C 0.008 174.744 174.700 0.061 0.000 0.991 208 T CA -0.237 61.901 62.100 0.063 0.000 0.979 208 T CB 1.485 70.422 68.868 0.115 0.000 0.943 208 T HN 0.911 nan 8.240 nan 0.000 0.444 209 A N 3.962 126.819 122.820 0.062 0.000 2.249 209 A HA 0.682 5.002 4.320 -0.000 0.000 0.314 209 A C -0.520 177.152 177.584 0.146 0.000 1.290 209 A CA -0.783 51.282 52.037 0.047 0.000 0.893 209 A CB -0.058 18.970 19.000 0.046 0.000 1.165 209 A HN 0.902 nan 8.150 nan 0.000 0.530 210 Y N 0.496 120.872 120.300 0.127 0.000 2.453 210 Y HA 0.583 5.132 4.550 -0.001 0.000 0.326 210 Y C 0.634 176.661 175.900 0.212 0.000 1.186 210 Y CA -0.491 57.702 58.100 0.155 0.000 1.200 210 Y CB 1.122 39.669 38.460 0.145 0.000 1.247 210 Y HN 0.700 nan 8.280 nan 0.000 0.482 211 S N 1.859 117.856 115.700 0.494 0.000 3.706 211 S HA -0.126 4.344 4.470 -0.000 0.000 0.363 211 S C -1.569 173.198 174.600 0.277 0.000 0.999 211 S CA 0.589 59.019 58.200 0.383 0.000 1.143 211 S CB -1.085 62.420 63.200 0.507 0.000 0.902 211 S HN 0.873 nan 8.310 nan 0.000 0.476 212 P HA -0.028 nan 4.420 nan 0.000 0.223 212 P C 1.034 178.413 177.300 0.130 0.000 1.151 212 P CA 0.807 64.035 63.100 0.214 0.000 0.787 212 P CB 0.002 31.805 31.700 0.172 0.000 0.788 213 L N -2.199 119.054 121.223 0.050 0.000 2.585 213 L HA 0.371 4.711 4.340 -0.000 0.000 0.226 213 L C 1.595 178.369 176.870 -0.160 0.000 1.113 213 L CA 0.663 55.480 54.840 -0.039 0.000 0.876 213 L CB -0.645 41.399 42.059 -0.026 0.000 1.072 213 L HN 0.076 nan 8.230 nan 0.000 0.468 214 G N -0.470 108.213 108.800 -0.195 0.000 2.163 214 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.213 214 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.213 214 G C 0.641 175.414 174.900 -0.212 0.000 0.991 214 G CA 0.459 45.338 45.100 -0.367 0.000 0.653 214 G HN 0.236 nan 8.290 nan 0.000 0.518 215 S N -1.886 113.771 115.700 -0.072 0.000 2.981 215 S HA -0.292 4.178 4.470 -0.000 0.000 0.274 215 S C 2.000 176.510 174.600 -0.150 0.000 1.297 215 S CA 2.213 60.383 58.200 -0.049 0.000 1.266 215 S CB -1.501 61.730 63.200 0.051 0.000 1.542 215 S HN 2.387 nan 8.310 nan 0.000 0.674 216 S N 0.203 115.798 115.700 -0.174 0.000 2.083 216 S HA -0.312 4.158 4.470 -0.000 0.000 0.220 216 S C 0.401 174.891 174.600 -0.184 0.000 1.119 216 S CA 2.549 60.646 58.200 -0.171 0.000 1.692 216 S CB -1.214 61.903 63.200 -0.138 0.000 2.260 216 S HN 1.358 nan 8.310 nan 0.000 0.584 217 D N -1.615 118.670 120.400 -0.192 0.000 3.007 217 D HA 0.185 4.825 4.640 -0.000 0.000 0.345 217 D C 0.148 176.344 176.300 -0.173 0.000 1.445 217 D CA 0.246 54.147 54.000 -0.165 0.000 0.940 217 D CB -0.244 40.479 40.800 -0.130 0.000 1.707 217 D HN 0.410 nan 8.370 nan 0.000 0.377 218 R N 0.653 121.023 120.500 -0.217 0.000 3.392 218 R HA -0.141 4.199 4.340 -0.000 0.000 0.633 218 R C 1.171 177.172 176.300 -0.498 0.000 0.241 218 R CA 1.752 57.665 56.100 -0.311 0.000 1.946 218 R CB -1.352 28.883 30.300 -0.108 0.000 0.835 218 R HN 0.305 nan 8.270 nan 0.000 0.633 219 A N -0.486 121.901 122.820 -0.722 0.000 2.308 219 A HA 0.300 4.620 4.320 -0.000 0.000 0.217 219 A C -0.827 176.619 177.584 -0.230 0.000 1.216 219 A CA 0.905 52.563 52.037 -0.633 0.000 0.864 219 A CB -0.367 18.161 19.000 -0.786 0.000 0.902 219 A HN 0.583 nan 8.150 nan 0.000 0.499 220 W N -1.218 120.147 121.300 0.108 0.000 3.662 220 W HA 0.616 5.276 4.660 -0.000 0.000 0.308 220 W C -0.865 175.725 176.519 0.118 0.000 1.128 220 W CA -1.637 55.772 57.345 0.107 0.000 1.305 220 W CB -0.423 29.121 29.460 0.139 0.000 1.097 220 W HN 0.349 nan 8.180 nan 0.000 0.393 221 R N 1.399 122.059 120.500 0.267 0.000 2.824 221 R HA 0.648 4.988 4.340 -0.000 0.000 0.267 221 R C -1.477 174.895 176.300 0.119 0.000 1.035 221 R CA -0.366 55.860 56.100 0.210 0.000 0.887 221 R CB 1.035 31.431 30.300 0.159 0.000 1.262 221 R HN 0.338 nan 8.270 nan 0.000 0.487 222 D N -0.011 120.457 120.400 0.114 0.000 3.868 222 D HA 0.232 4.872 4.640 -0.000 0.000 0.283 222 D C -1.969 174.376 176.300 0.075 0.000 1.439 222 D CA -0.703 53.341 54.000 0.074 0.000 0.760 222 D CB 0.232 41.073 40.800 0.068 0.000 1.335 222 D HN 0.483 nan 8.370 nan 0.000 0.737 223 P HA 0.173 nan 4.420 nan 0.000 0.202 223 P C 0.634 177.970 177.300 0.061 0.000 1.027 223 P CA 0.486 63.641 63.100 0.092 0.000 0.791 223 P CB 0.221 32.001 31.700 0.133 0.000 0.612 224 N N -2.587 116.146 118.700 0.055 0.000 2.395 224 N HA -0.036 4.704 4.740 -0.000 0.000 0.332 224 N C -1.416 174.117 175.510 0.037 0.000 1.246 224 N CA 0.535 53.608 53.050 0.037 0.000 2.049 224 N CB 0.381 38.888 38.487 0.033 0.000 2.037 224 N HN 0.482 nan 8.380 nan 0.000 1.067 225 E N 0.433 120.664 120.200 0.053 0.000 2.375 225 E HA 0.173 4.522 4.350 -0.000 0.000 0.280 225 E C -3.134 173.505 176.600 0.064 0.000 1.219 225 E CA -0.772 55.662 56.400 0.057 0.000 0.973 225 E CB -0.343 29.380 29.700 0.038 0.000 1.166 225 E HN 0.046 nan 8.360 nan 0.000 0.416 226 P HA 0.555 nan 4.420 nan 0.000 0.279 226 P C -0.482 176.937 177.300 0.198 0.000 1.252 226 P CA -0.619 62.544 63.100 0.106 0.000 0.811 226 P CB 0.955 32.706 31.700 0.084 0.000 1.035 227 V N 2.735 122.749 119.914 0.167 0.000 2.435 227 V HA 0.033 4.153 4.120 -0.000 0.000 0.290 227 V C 1.679 177.837 176.094 0.106 0.000 1.030 227 V CA -0.628 61.741 62.300 0.114 0.000 0.881 227 V CB 1.261 33.092 31.823 0.013 0.000 0.983 227 V HN 0.519 nan 8.190 nan 0.000 0.445 228 L N 5.142 126.342 121.223 -0.037 0.000 1.971 228 L HA -0.083 4.257 4.340 -0.000 0.000 0.215 228 L C 0.977 177.731 176.870 -0.193 0.000 1.072 228 L CA 2.076 56.700 54.840 -0.359 0.000 0.758 228 L CB -0.390 41.364 42.059 -0.509 0.000 0.889 228 L HN 0.418 nan 8.230 nan 0.000 0.433 229 L N 0.551 121.692 121.223 -0.137 0.000 2.426 229 L HA 0.110 4.450 4.340 -0.000 0.000 0.271 229 L C 1.238 178.078 176.870 -0.050 0.000 1.169 229 L CA 0.686 55.474 54.840 -0.087 0.000 0.836 229 L CB 0.282 42.299 42.059 -0.071 0.000 1.112 229 L HN 0.507 nan 8.230 nan 0.000 0.465 230 E N -0.952 119.227 120.200 -0.035 0.000 4.237 230 E HA -0.130 4.220 4.350 -0.000 0.000 0.419 230 E C -0.176 176.423 176.600 -0.003 0.000 0.533 230 E CA 0.361 56.753 56.400 -0.014 0.000 1.471 230 E CB -0.440 29.258 29.700 -0.004 0.000 1.941 230 E HN 0.644 nan 8.360 nan 0.000 0.338 231 E N 2.013 122.210 120.200 -0.007 0.000 2.415 231 E HA -0.004 4.346 4.350 -0.000 0.000 0.263 231 E C -1.518 175.073 176.600 -0.015 0.000 0.995 231 E CA -0.919 55.486 56.400 0.008 0.000 0.915 231 E CB 0.597 30.297 29.700 -0.000 0.000 0.951 231 E HN 0.128 nan 8.360 nan 0.000 0.449 232 P HA -0.173 nan 4.420 nan 0.000 0.217 232 P C 1.333 178.614 177.300 -0.031 0.000 1.148 232 P CA 0.938 64.028 63.100 -0.016 0.000 0.828 232 P CB 0.219 31.914 31.700 -0.010 0.000 0.783 233 V N -0.143 119.744 119.914 -0.045 0.000 2.358 233 V HA -0.166 3.953 4.120 -0.000 0.000 0.246 233 V C 2.818 178.859 176.094 -0.090 0.000 1.047 233 V CA 1.565 63.822 62.300 -0.072 0.000 1.035 233 V CB -1.384 30.380 31.823 -0.098 0.000 0.658 233 V HN -0.050 nan 8.190 nan 0.000 0.452 234 V N -0.082 119.777 119.914 -0.092 0.000 2.343 234 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 234 V C 2.531 178.603 176.094 -0.037 0.000 1.051 234 V CA 2.032 64.282 62.300 -0.083 0.000 1.036 234 V CB -0.742 31.029 31.823 -0.087 0.000 0.654 234 V HN 0.587 nan 8.190 nan 0.000 0.451 235 Q N -0.354 119.428 119.800 -0.030 0.000 2.123 235 Q HA -0.094 4.246 4.340 -0.000 0.000 0.199 235 Q C 2.462 178.457 176.000 -0.009 0.000 0.966 235 Q CA 1.511 57.305 55.803 -0.015 0.000 0.845 235 Q CB -0.360 28.368 28.738 -0.016 0.000 0.907 235 Q HN 0.669 nan 8.270 nan 0.000 0.439 236 A N 0.972 123.782 122.820 -0.018 0.000 1.858 236 A HA -0.185 4.134 4.320 -0.000 0.000 0.216 236 A C 1.975 179.563 177.584 0.006 0.000 1.190 236 A CA 1.230 53.258 52.037 -0.015 0.000 0.617 236 A CB -0.532 18.454 19.000 -0.024 0.000 0.827 236 A HN 0.224 nan 8.150 nan 0.000 0.443 237 L N -0.404 120.828 121.223 0.016 0.000 2.083 237 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 237 L C 2.959 179.949 176.870 0.199 0.000 1.083 237 L CA 1.712 56.624 54.840 0.121 0.000 0.752 237 L CB -1.417 40.620 42.059 -0.037 0.000 0.899 237 L HN 0.428 nan 8.230 nan 0.000 0.433 238 A N -0.762 122.116 122.820 0.097 0.000 1.933 238 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 238 A C 2.368 179.978 177.584 0.043 0.000 1.175 238 A CA 1.772 53.854 52.037 0.076 0.000 0.628 238 A CB -0.468 18.552 19.000 0.034 0.000 0.814 238 A HN 0.525 nan 8.150 nan 0.000 0.444 239 E N -0.020 120.192 120.200 0.020 0.000 2.028 239 E HA -0.231 4.119 4.350 -0.000 0.000 0.190 239 E C 2.094 178.672 176.600 -0.037 0.000 0.984 239 E CA 1.379 57.772 56.400 -0.011 0.000 0.800 239 E CB -0.227 29.461 29.700 -0.020 0.000 0.758 239 E HN 0.593 nan 8.360 nan 0.000 0.448 240 K N -0.396 119.972 120.400 -0.053 0.000 2.044 240 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 240 K C 1.388 177.801 176.600 -0.312 0.000 1.049 240 K CA 1.806 57.975 56.287 -0.196 0.000 0.927 240 K CB -0.227 32.114 32.500 -0.265 0.000 0.713 240 K HN 0.245 nan 8.250 nan 0.000 0.443 241 Y N 0.526 120.821 120.300 -0.009 0.000 2.468 241 Y HA 0.150 4.700 4.550 -0.000 0.000 0.268 241 Y C 0.059 175.855 175.900 -0.175 0.000 1.177 241 Y CA 0.133 58.186 58.100 -0.077 0.000 1.265 241 Y CB -0.181 38.223 38.460 -0.093 0.000 1.103 241 Y HN 0.255 nan 8.280 nan 0.000 0.522 242 N N 1.960 120.642 118.700 -0.029 0.000 2.696 242 N HA -0.209 4.531 4.740 -0.000 0.000 0.256 242 N C -1.182 174.269 175.510 -0.099 0.000 1.031 242 N CA -0.075 52.941 53.050 -0.056 0.000 0.730 242 N CB -0.288 38.167 38.487 -0.054 0.000 0.894 242 N HN 0.216 nan 8.380 nan 0.000 0.544 243 R N 0.024 120.466 120.500 -0.097 0.000 2.799 243 R HA 0.344 4.684 4.340 -0.000 0.000 0.270 243 R C -0.092 176.184 176.300 -0.040 0.000 1.010 243 R CA -0.357 55.664 56.100 -0.132 0.000 0.916 243 R CB 1.302 31.403 30.300 -0.332 0.000 1.228 243 R HN 0.320 nan 8.270 nan 0.000 0.469 244 S N 0.237 115.927 115.700 -0.018 0.000 2.603 244 S HA 0.230 4.699 4.470 -0.000 0.000 0.268 244 S C -1.789 172.831 174.600 0.033 0.000 1.317 244 S CA -0.843 57.362 58.200 0.009 0.000 1.012 244 S CB 1.223 64.431 63.200 0.012 0.000 0.926 244 S HN 0.252 nan 8.310 nan 0.000 0.539 245 P HA -0.099 nan 4.420 nan 0.000 0.216 245 P C 1.582 178.906 177.300 0.039 0.000 1.153 245 P CA 2.063 65.176 63.100 0.022 0.000 0.858 245 P CB -0.230 31.466 31.700 -0.007 0.000 0.789 246 A N -0.530 122.310 122.820 0.034 0.000 1.933 246 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 246 A C 2.232 179.869 177.584 0.088 0.000 1.175 246 A CA 1.515 53.578 52.037 0.044 0.000 0.628 246 A CB -1.276 17.742 19.000 0.031 0.000 0.814 246 A HN 0.199 nan 8.150 nan 0.000 0.444 247 Q N -0.694 119.170 119.800 0.107 0.000 2.170 247 Q HA -0.141 4.199 4.340 -0.000 0.000 0.203 247 Q C 1.918 178.095 176.000 0.295 0.000 0.976 247 Q CA 1.171 57.078 55.803 0.173 0.000 0.858 247 Q CB -0.251 28.582 28.738 0.160 0.000 0.907 247 Q HN 0.603 nan 8.270 nan 0.000 0.433 248 I N 0.587 121.339 120.570 0.303 0.000 2.252 248 I HA -0.243 3.926 4.170 -0.000 0.000 0.245 248 I C 2.211 178.546 176.117 0.362 0.000 1.102 248 I CA 1.341 62.914 61.300 0.455 0.000 1.385 248 I CB -1.084 37.074 38.000 0.263 0.000 1.064 248 I HN 0.270 nan 8.210 nan 0.000 0.414 249 L N -0.062 121.279 121.223 0.197 0.000 2.017 249 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 249 L C 2.642 179.668 176.870 0.261 0.000 1.073 249 L CA 1.272 56.221 54.840 0.181 0.000 0.745 249 L CB -0.624 41.482 42.059 0.079 0.000 0.894 249 L HN 0.184 nan 8.230 nan 0.000 0.432 250 L N -0.582 120.736 121.223 0.158 0.000 2.017 250 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 250 L C 2.805 179.662 176.870 -0.021 0.000 1.073 250 L CA 0.935 55.816 54.840 0.069 0.000 0.745 250 L CB -0.529 41.534 42.059 0.007 0.000 0.894 250 L HN 0.211 nan 8.230 nan 0.000 0.432 251 R N -0.040 120.419 120.500 -0.068 0.000 2.105 251 R HA -0.257 4.083 4.340 -0.000 0.000 0.239 251 R C 2.026 178.210 176.300 -0.193 0.000 1.135 251 R CA 1.644 57.517 56.100 -0.379 0.000 0.967 251 R CB -1.003 28.823 30.300 -0.789 0.000 0.861 251 R HN 0.460 nan 8.270 nan 0.000 0.442 252 W N 1.118 122.422 121.300 0.007 0.000 2.335 252 W HA -0.198 4.462 4.660 -0.001 0.000 0.311 252 W C 1.711 178.225 176.519 -0.008 0.000 1.213 252 W CA 1.787 59.202 57.345 0.116 0.000 1.274 252 W CB -0.220 29.343 29.460 0.172 0.000 1.148 252 W HN 0.170 nan 8.180 nan 0.000 0.498 253 Q N -0.113 119.642 119.800 -0.076 0.000 2.046 253 Q HA -0.151 4.189 4.340 -0.000 0.000 0.200 253 Q C 2.328 178.167 176.000 -0.269 0.000 0.975 253 Q CA 1.910 57.538 55.803 -0.293 0.000 0.836 253 Q CB -1.249 27.448 28.738 -0.068 0.000 0.896 253 Q HN 0.291 nan 8.270 nan 0.000 0.428 254 V N 1.457 121.238 119.914 -0.221 0.000 2.282 254 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 254 V C 2.505 178.462 176.094 -0.229 0.000 1.057 254 V CA 2.278 64.443 62.300 -0.225 0.000 1.032 254 V CB -0.603 30.997 31.823 -0.372 0.000 0.645 254 V HN 0.434 nan 8.190 nan 0.000 0.447 255 Q N 0.218 119.844 119.800 -0.290 0.000 2.181 255 Q HA -0.212 4.128 4.340 -0.000 0.000 0.205 255 Q C 2.045 177.911 176.000 -0.223 0.000 0.980 255 Q CA 1.624 57.275 55.803 -0.254 0.000 0.862 255 Q CB -0.026 28.560 28.738 -0.253 0.000 0.905 255 Q HN 0.787 nan 8.270 nan 0.000 0.429 256 R N -0.747 119.572 120.500 -0.302 0.000 2.426 256 R HA 0.131 4.471 4.340 -0.000 0.000 0.263 256 R C -0.195 175.975 176.300 -0.216 0.000 0.961 256 R CA -0.076 55.854 56.100 -0.283 0.000 1.086 256 R CB 0.453 30.494 30.300 -0.432 0.000 1.186 256 R HN -0.107 nan 8.270 nan 0.000 0.537 257 K N -0.484 119.810 120.400 -0.176 0.000 3.281 257 K HA -0.108 4.212 4.320 -0.000 0.000 0.295 257 K C -0.585 175.944 176.600 -0.119 0.000 1.233 257 K CA 0.692 56.905 56.287 -0.122 0.000 0.866 257 K CB -2.436 30.004 32.500 -0.099 0.000 1.265 257 K HN 0.222 nan 8.250 nan 0.000 0.482 258 V N 2.006 121.828 119.914 -0.153 0.000 2.407 258 V HA 0.336 4.456 4.120 -0.000 0.000 0.278 258 V C 1.237 177.287 176.094 -0.073 0.000 1.037 258 V CA -0.759 61.467 62.300 -0.123 0.000 0.900 258 V CB 1.331 33.048 31.823 -0.176 0.000 0.983 258 V HN 0.129 nan 8.190 nan 0.000 0.459 259 I N 3.929 124.481 120.570 -0.030 0.000 2.634 259 I HA 0.214 4.383 4.170 -0.000 0.000 0.284 259 I C -0.012 176.130 176.117 0.042 0.000 1.124 259 I CA 0.321 61.633 61.300 0.020 0.000 1.417 259 I CB 0.517 38.543 38.000 0.043 0.000 1.396 259 I HN 0.530 nan 8.210 nan 0.000 0.571 260 C N 6.149 125.484 119.300 0.058 0.000 2.626 260 C HA 0.494 4.953 4.460 -0.000 0.000 0.310 260 C C 0.529 175.550 174.990 0.052 0.000 1.191 260 C CA -0.667 58.389 59.018 0.065 0.000 1.517 260 C CB 1.259 29.029 27.740 0.050 0.000 2.102 260 C HN 0.769 nan 8.230 nan 0.000 0.479 261 I N 0.234 120.844 120.570 0.067 0.000 3.061 261 I HA 0.310 4.480 4.170 -0.000 0.000 0.341 261 I C -2.354 173.808 176.117 0.075 0.000 1.457 261 I CA -1.598 59.710 61.300 0.014 0.000 0.921 261 I CB 0.143 38.138 38.000 -0.008 0.000 1.845 261 I HN 0.334 nan 8.210 nan 0.000 0.535 262 P HA -0.164 nan 4.420 nan 0.000 0.261 262 P C -0.380 176.959 177.300 0.064 0.000 1.158 262 P CA 0.587 63.745 63.100 0.096 0.000 0.758 262 P CB 0.812 32.575 31.700 0.104 0.000 0.763 263 K N 2.513 122.937 120.400 0.041 0.000 2.130 263 K HA 0.508 4.828 4.320 -0.000 0.000 0.268 263 K C -0.819 175.760 176.600 -0.035 0.000 0.983 263 K CA -0.501 55.779 56.287 -0.012 0.000 0.893 263 K CB 1.034 33.518 32.500 -0.027 0.000 1.066 263 K HN 0.506 nan 8.250 nan 0.000 0.450 264 S N 2.096 117.761 115.700 -0.058 0.000 2.578 264 S HA 0.271 4.741 4.470 -0.000 0.000 0.285 264 S C -0.631 173.936 174.600 -0.054 0.000 1.126 264 S CA -0.354 57.816 58.200 -0.049 0.000 0.878 264 S CB 0.731 63.925 63.200 -0.010 0.000 1.091 264 S HN 0.447 nan 8.310 nan 0.000 0.450 265 V N 0.917 120.803 119.914 -0.047 0.000 3.253 265 V HA 0.498 4.618 4.120 -0.000 0.000 0.320 265 V C 0.178 176.264 176.094 -0.014 0.000 1.442 265 V CA -0.054 62.225 62.300 -0.035 0.000 1.097 265 V CB 0.250 32.043 31.823 -0.052 0.000 1.008 265 V HN 0.681 nan 8.190 nan 0.000 0.463 266 T N 3.556 118.110 114.554 -0.001 0.000 2.733 266 T HA 0.387 4.737 4.350 -0.000 0.000 0.294 266 T C -1.623 173.110 174.700 0.055 0.000 0.956 266 T CA -0.672 61.433 62.100 0.009 0.000 0.987 266 T CB 1.669 70.538 68.868 0.002 0.000 0.920 266 T HN 0.187 nan 8.240 nan 0.000 0.470 267 P HA -0.215 nan 4.420 nan 0.000 0.217 267 P C 1.799 179.208 177.300 0.182 0.000 1.158 267 P CA 1.254 64.394 63.100 0.066 0.000 0.887 267 P CB 0.090 31.728 31.700 -0.104 0.000 0.792 268 S N -1.555 114.203 115.700 0.097 0.000 2.481 268 S HA -0.032 4.437 4.470 -0.000 0.000 0.231 268 S C 1.861 176.528 174.600 0.111 0.000 0.996 268 S CA 0.576 58.839 58.200 0.106 0.000 0.942 268 S CB -0.593 62.638 63.200 0.052 0.000 0.768 268 S HN 0.105 nan 8.310 nan 0.000 0.520 269 R N 0.197 120.758 120.500 0.103 0.000 2.128 269 R HA 0.389 4.729 4.340 -0.000 0.000 0.211 269 R C 2.126 178.501 176.300 0.126 0.000 1.067 269 R CA 0.770 56.923 56.100 0.089 0.000 1.010 269 R CB -0.422 29.911 30.300 0.055 0.000 0.922 269 R HN 0.371 nan 8.270 nan 0.000 0.457 270 I N 2.174 122.837 120.570 0.154 0.000 2.087 270 I HA -0.280 3.889 4.170 -0.000 0.000 0.240 270 I C -0.655 175.619 176.117 0.261 0.000 1.054 270 I CA 1.764 63.174 61.300 0.184 0.000 1.311 270 I CB -0.994 37.091 38.000 0.141 0.000 1.024 270 I HN 0.133 nan 8.210 nan 0.000 0.402 271 P HA -0.172 nan 4.420 nan 0.000 0.219 271 P C 1.367 178.709 177.300 0.070 0.000 1.150 271 P CA 1.552 64.699 63.100 0.079 0.000 0.814 271 P CB -0.084 31.654 31.700 0.063 0.000 0.787 272 Q N -0.308 119.545 119.800 0.089 0.000 2.119 272 Q HA -0.104 4.236 4.340 -0.000 0.000 0.201 272 Q C 1.957 177.990 176.000 0.056 0.000 0.972 272 Q CA 1.127 56.968 55.803 0.064 0.000 0.847 272 Q CB -0.537 28.238 28.738 0.062 0.000 0.903 272 Q HN 0.280 nan 8.270 nan 0.000 0.433 273 N N 0.507 119.258 118.700 0.085 0.000 2.453 273 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 273 N C 1.334 176.839 175.510 -0.008 0.000 1.041 273 N CA 0.866 53.962 53.050 0.076 0.000 0.900 273 N CB 0.132 38.713 38.487 0.156 0.000 0.961 273 N HN 0.288 nan 8.380 nan 0.000 0.443 274 I N 0.091 120.613 120.570 -0.080 0.000 3.941 274 I HA 0.029 4.199 4.170 -0.000 0.000 0.321 274 I C 0.024 176.100 176.117 -0.069 0.000 1.284 274 I CA 0.119 61.303 61.300 -0.194 0.000 1.226 274 I CB 0.337 38.002 38.000 -0.558 0.000 1.045 274 I HN -0.092 nan 8.210 nan 0.000 0.420 275 Q N 1.285 121.068 119.800 -0.028 0.000 3.247 275 Q HA 0.118 4.457 4.340 -0.000 0.000 0.326 275 Q C 0.276 176.300 176.000 0.040 0.000 1.402 275 Q CA -0.142 55.685 55.803 0.040 0.000 0.994 275 Q CB 0.299 29.072 28.738 0.058 0.000 1.647 275 Q HN 0.404 nan 8.270 nan 0.000 0.523 276 V N -2.927 116.851 119.914 -0.227 0.000 2.925 276 V HA 0.281 4.400 4.120 -0.000 0.000 0.361 276 V C 0.069 175.666 176.094 -0.828 0.000 1.361 276 V CA -0.205 61.861 62.300 -0.391 0.000 1.184 276 V CB -0.523 30.992 31.823 -0.513 0.000 1.245 276 V HN 0.343 nan 8.190 nan 0.000 0.575 277 F N 1.430 121.298 119.950 -0.137 0.000 2.706 277 F HA 0.352 4.879 4.527 -0.001 0.000 0.308 277 F C 1.665 177.397 175.800 -0.115 0.000 1.095 277 F CA 0.082 57.977 58.000 -0.174 0.000 1.244 277 F CB 0.557 39.484 39.000 -0.121 0.000 1.063 277 F HN 0.366 nan 8.300 nan 0.000 0.582 278 D N 0.195 120.674 120.400 0.132 0.000 2.363 278 D HA 0.052 4.692 4.640 -0.000 0.000 0.214 278 D C 0.101 176.530 176.300 0.215 0.000 1.093 278 D CA 0.167 54.262 54.000 0.157 0.000 0.837 278 D CB -0.437 40.464 40.800 0.167 0.000 0.948 278 D HN 0.228 nan 8.370 nan 0.000 0.507 279 F N -0.623 119.263 119.950 -0.106 0.000 2.629 279 F HA 0.812 5.339 4.527 -0.001 0.000 0.316 279 F C -0.884 174.728 175.800 -0.315 0.000 1.081 279 F CA -1.095 56.819 58.000 -0.143 0.000 0.954 279 F CB 1.480 40.405 39.000 -0.126 0.000 1.337 279 F HN -0.294 nan 8.300 nan 0.000 0.474 280 T N 1.287 115.685 114.554 -0.261 0.000 2.923 280 T HA 0.514 4.864 4.350 -0.000 0.000 0.311 280 T C -1.189 173.364 174.700 -0.246 0.000 1.183 280 T CA -0.602 61.239 62.100 -0.432 0.000 1.020 280 T CB 1.384 70.147 68.868 -0.174 0.000 1.165 280 T HN 0.553 nan 8.240 nan 0.000 0.482 281 F N 1.802 121.639 119.950 -0.189 0.000 2.377 281 F HA 0.516 5.043 4.527 -0.001 0.000 0.328 281 F C 1.501 177.326 175.800 0.041 0.000 1.094 281 F CA -1.097 56.868 58.000 -0.058 0.000 1.093 281 F CB 1.256 40.239 39.000 -0.027 0.000 1.214 281 F HN 0.610 nan 8.300 nan 0.000 0.518 282 S N 1.521 117.411 115.700 0.316 0.000 2.645 282 S HA 0.276 4.746 4.470 -0.000 0.000 0.266 282 S C -2.100 172.597 174.600 0.162 0.000 1.258 282 S CA -1.180 57.137 58.200 0.196 0.000 0.990 282 S CB 1.432 64.737 63.200 0.174 0.000 0.967 282 S HN 0.327 nan 8.310 nan 0.000 0.556 283 P HA -0.129 nan 4.420 nan 0.000 0.216 283 P C 1.430 178.785 177.300 0.091 0.000 1.153 283 P CA 1.345 64.501 63.100 0.093 0.000 0.858 283 P CB 0.031 31.770 31.700 0.065 0.000 0.789 284 E N 0.074 120.322 120.200 0.081 0.000 2.110 284 E HA -0.221 4.128 4.350 -0.000 0.000 0.193 284 E C 1.693 178.326 176.600 0.055 0.000 0.988 284 E CA 1.085 57.522 56.400 0.062 0.000 0.804 284 E CB -0.183 29.548 29.700 0.052 0.000 0.745 284 E HN 0.315 nan 8.360 nan 0.000 0.458 285 E N -0.279 119.962 120.200 0.069 0.000 2.150 285 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 285 E C 2.099 178.710 176.600 0.018 0.000 0.985 285 E CA 0.777 57.181 56.400 0.006 0.000 0.814 285 E CB 0.011 29.703 29.700 -0.013 0.000 0.752 285 E HN 0.312 nan 8.360 nan 0.000 0.466 286 M N 0.865 120.545 119.600 0.133 0.000 2.132 286 M HA -0.133 4.346 4.480 -0.000 0.000 0.263 286 M C 2.280 178.689 176.300 0.181 0.000 1.065 286 M CA 1.377 56.819 55.300 0.236 0.000 1.122 286 M CB -0.685 32.050 32.600 0.226 0.000 1.365 286 M HN -0.076 nan 8.290 nan 0.000 0.411 287 K N 0.791 121.257 120.400 0.110 0.000 2.032 287 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 287 K C 1.873 178.500 176.600 0.044 0.000 1.048 287 K CA 1.719 58.053 56.287 0.079 0.000 0.927 287 K CB -0.304 32.229 32.500 0.055 0.000 0.712 287 K HN 0.412 nan 8.250 nan 0.000 0.441 288 Q N 0.028 119.835 119.800 0.011 0.000 2.096 288 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 288 Q C 2.216 178.169 176.000 -0.079 0.000 0.982 288 Q CA 1.789 57.573 55.803 -0.032 0.000 0.850 288 Q CB -0.180 28.527 28.738 -0.052 0.000 0.901 288 Q HN 0.316 nan 8.270 nan 0.000 0.422 289 L N 0.436 121.587 121.223 -0.119 0.000 2.109 289 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 289 L C 1.635 178.356 176.870 -0.248 0.000 1.086 289 L CA 0.837 55.491 54.840 -0.309 0.000 0.760 289 L CB -0.261 41.482 42.059 -0.525 0.000 0.910 289 L HN 0.150 nan 8.230 nan 0.000 0.437 290 D N 0.448 120.864 120.400 0.026 0.000 2.182 290 D HA -0.171 4.469 4.640 -0.000 0.000 0.201 290 D C 2.138 178.465 176.300 0.045 0.000 0.986 290 D CA 1.341 55.423 54.000 0.137 0.000 0.847 290 D CB -0.056 40.859 40.800 0.192 0.000 0.942 290 D HN 0.297 nan 8.370 nan 0.000 0.467 291 A N 0.024 122.850 122.820 0.009 0.000 2.172 291 A HA -0.026 4.293 4.320 -0.000 0.000 0.216 291 A C 1.991 179.579 177.584 0.007 0.000 1.154 291 A CA 0.425 52.468 52.037 0.009 0.000 0.701 291 A CB -0.544 18.457 19.000 0.002 0.000 0.789 291 A HN 0.244 nan 8.150 nan 0.000 0.465 292 L N -0.391 120.823 121.223 -0.015 0.000 2.552 292 L HA -0.029 4.311 4.340 -0.000 0.000 0.227 292 L C 0.801 177.744 176.870 0.122 0.000 1.146 292 L CA -0.169 54.702 54.840 0.052 0.000 0.858 292 L CB -0.634 41.416 42.059 -0.015 0.000 0.969 292 L HN 0.370 nan 8.230 nan 0.000 0.451 293 N N 2.207 120.945 118.700 0.063 0.000 2.447 293 N HA -0.048 4.692 4.740 -0.000 0.000 0.263 293 N C 0.340 175.874 175.510 0.040 0.000 1.226 293 N CA 0.493 53.588 53.050 0.074 0.000 0.906 293 N CB 0.375 38.901 38.487 0.064 0.000 1.060 293 N HN 0.215 nan 8.380 nan 0.000 0.468 294 K N 1.259 121.674 120.400 0.024 0.000 3.099 294 K HA 0.190 4.510 4.320 -0.000 0.000 0.197 294 K C -0.612 175.958 176.600 -0.050 0.000 1.114 294 K CA -0.675 55.592 56.287 -0.035 0.000 1.024 294 K CB -0.388 32.051 32.500 -0.100 0.000 0.711 294 K HN 0.306 nan 8.250 nan 0.000 0.432 295 N N 1.591 120.272 118.700 -0.030 0.000 2.701 295 N HA -0.219 4.521 4.740 -0.000 0.000 0.257 295 N C -0.773 174.685 175.510 -0.086 0.000 0.969 295 N CA 0.943 53.964 53.050 -0.047 0.000 0.786 295 N CB -0.683 37.787 38.487 -0.028 0.000 0.917 295 N HN 0.515 nan 8.380 nan 0.000 0.541 296 L N 0.340 121.494 121.223 -0.115 0.000 2.287 296 L HA 0.400 4.740 4.340 -0.000 0.000 0.287 296 L C 0.389 177.091 176.870 -0.280 0.000 1.022 296 L CA -0.760 53.946 54.840 -0.224 0.000 0.814 296 L CB 1.158 43.023 42.059 -0.322 0.000 1.217 296 L HN 0.243 nan 8.230 nan 0.000 0.420 297 R N 3.280 123.611 120.500 -0.282 0.000 2.514 297 R HA 0.463 4.803 4.340 -0.000 0.000 0.301 297 R C -0.823 175.379 176.300 -0.164 0.000 0.962 297 R CA -0.465 55.522 56.100 -0.187 0.000 0.882 297 R CB 0.781 30.962 30.300 -0.199 0.000 1.143 297 R HN 0.609 nan 8.270 nan 0.000 0.452 298 F N 1.478 121.579 119.950 0.252 0.000 2.678 298 F HA 0.274 4.801 4.527 -0.001 0.000 0.291 298 F C 0.982 177.006 175.800 0.373 0.000 1.123 298 F CA -0.469 57.698 58.000 0.279 0.000 1.395 298 F CB 0.618 39.767 39.000 0.249 0.000 1.121 298 F HN 0.371 nan 8.300 nan 0.000 0.592 299 I N 3.099 124.013 120.570 0.573 0.000 2.967 299 I HA 0.099 4.268 4.170 -0.000 0.000 0.284 299 I C 0.087 176.642 176.117 0.730 0.000 1.145 299 I CA 0.069 61.772 61.300 0.671 0.000 1.704 299 I CB -1.855 36.573 38.000 0.714 0.000 1.385 299 I HN -0.188 nan 8.210 nan 0.000 0.673 300 V N 0.529 120.841 119.914 0.664 0.000 2.864 300 V HA 0.688 4.808 4.120 -0.000 0.000 0.314 300 V C -2.143 174.196 176.094 0.409 0.000 1.073 300 V CA -1.940 60.702 62.300 0.571 0.000 0.956 300 V CB 1.567 33.645 31.823 0.424 0.000 1.023 300 V HN 0.102 nan 8.190 nan 0.000 0.435 301 P HA -0.077 nan 4.420 nan 0.000 0.276 301 P C 0.107 177.228 177.300 -0.299 0.000 1.300 301 P CA 0.740 63.699 63.100 -0.235 0.000 0.909 301 P CB 0.299 31.940 31.700 -0.098 0.000 1.036 302 M N -1.954 117.423 119.600 -0.372 0.000 2.662 302 M HA 0.133 4.612 4.480 -0.000 0.000 0.214 302 M C 0.976 177.192 176.300 -0.139 0.000 1.737 302 M CA 0.431 55.591 55.300 -0.234 0.000 1.143 302 M CB -1.558 30.871 32.600 -0.286 0.000 1.350 302 M HN 0.096 nan 8.290 nan 0.000 0.572 303 L N 4.895 126.023 121.223 -0.158 0.000 4.256 303 L HA -0.145 4.194 4.340 -0.000 0.000 0.482 303 L C -0.817 176.010 176.870 -0.072 0.000 1.056 303 L CA 1.139 55.914 54.840 -0.109 0.000 0.622 303 L CB -2.216 39.781 42.059 -0.104 0.000 1.418 303 L HN 0.654 nan 8.230 nan 0.000 0.738 304 T N 0.937 115.457 114.554 -0.058 0.000 2.923 304 T HA 0.201 4.551 4.350 -0.000 0.000 0.304 304 T C 0.419 175.100 174.700 -0.031 0.000 1.044 304 T CA -0.143 61.937 62.100 -0.033 0.000 1.141 304 T CB 0.935 69.792 68.868 -0.020 0.000 1.023 304 T HN 0.330 nan 8.240 nan 0.000 0.533 305 V N 4.330 124.230 119.914 -0.023 0.000 2.567 305 V HA 0.245 4.364 4.120 -0.000 0.000 0.298 305 V C -0.276 175.810 176.094 -0.014 0.000 1.047 305 V CA -0.921 61.366 62.300 -0.023 0.000 0.880 305 V CB 1.796 33.603 31.823 -0.028 0.000 1.009 305 V HN 1.014 nan 8.190 nan 0.000 0.429 306 D N 4.201 124.593 120.400 -0.013 0.000 2.697 306 D HA -0.183 4.456 4.640 -0.000 0.000 0.238 306 D C 1.320 177.618 176.300 -0.003 0.000 1.152 306 D CA 1.505 55.500 54.000 -0.008 0.000 0.666 306 D CB -0.719 40.076 40.800 -0.008 0.000 1.037 306 D HN 1.492 nan 8.370 nan 0.000 0.423 307 G N -0.358 108.440 108.800 -0.002 0.000 2.233 307 G HA2 -0.367 3.592 3.960 -0.000 0.000 0.270 307 G HA3 -0.367 3.592 3.960 -0.000 0.000 0.270 307 G C 0.328 175.232 174.900 0.007 0.000 1.011 307 G CA 1.173 46.275 45.100 0.004 0.000 0.762 307 G HN 0.494 nan 8.290 nan 0.000 0.511 308 K N -0.221 120.181 120.400 0.004 0.000 2.378 308 K HA 0.610 4.929 4.320 -0.000 0.000 0.252 308 K C 0.094 176.699 176.600 0.008 0.000 0.931 308 K CA -1.084 55.208 56.287 0.009 0.000 0.794 308 K CB 0.804 33.307 32.500 0.006 0.000 1.181 308 K HN 0.049 nan 8.250 nan 0.000 0.425 309 R N 2.420 122.932 120.500 0.020 0.000 2.216 309 R HA 0.412 4.752 4.340 -0.000 0.000 0.332 309 R C -0.695 175.618 176.300 0.021 0.000 1.056 309 R CA -0.578 55.535 56.100 0.022 0.000 0.901 309 R CB 0.450 30.780 30.300 0.050 0.000 1.039 309 R HN 0.328 nan 8.270 nan 0.000 0.456 310 V N 4.979 124.894 119.914 0.002 0.000 2.962 310 V HA 0.358 4.477 4.120 -0.000 0.000 0.313 310 V C -2.271 173.817 176.094 -0.011 0.000 1.099 310 V CA -2.382 59.918 62.300 0.001 0.000 0.971 310 V CB 2.520 34.333 31.823 -0.017 0.000 1.028 310 V HN 0.544 nan 8.190 nan 0.000 0.430 311 P HA 0.171 nan 4.420 nan 0.000 0.264 311 P C 0.468 177.710 177.300 -0.097 0.000 1.193 311 P CA 0.133 63.228 63.100 -0.008 0.000 0.763 311 P CB 0.610 32.312 31.700 0.003 0.000 0.810 312 R N 2.938 123.388 120.500 -0.084 0.000 2.090 312 R HA -0.087 4.253 4.340 -0.000 0.000 0.228 312 R C 0.111 176.353 176.300 -0.096 0.000 1.110 312 R CA 1.436 57.484 56.100 -0.087 0.000 0.973 312 R CB 0.066 30.323 30.300 -0.072 0.000 0.869 312 R HN 0.409 nan 8.270 nan 0.000 0.440 313 D N -0.120 120.158 120.400 -0.204 0.000 2.402 313 D HA 0.123 4.763 4.640 -0.000 0.000 0.216 313 D C 0.944 176.736 176.300 -0.846 0.000 1.128 313 D CA 0.276 54.031 54.000 -0.408 0.000 0.833 313 D CB 0.941 41.407 40.800 -0.557 0.000 0.971 313 D HN 0.256 nan 8.370 nan 0.000 0.503 314 A N 0.740 122.990 122.820 -0.949 0.000 2.131 314 A HA -0.015 4.305 4.320 -0.000 0.000 0.220 314 A C 2.216 179.449 177.584 -0.584 0.000 1.158 314 A CA 1.595 52.891 52.037 -1.236 0.000 0.665 314 A CB -0.643 17.969 19.000 -0.645 0.000 0.795 314 A HN 0.302 nan 8.150 nan 0.000 0.460 315 G N -1.811 106.756 108.800 -0.388 0.000 2.623 315 G HA2 0.026 3.986 3.960 -0.000 0.000 0.214 315 G HA3 0.026 3.986 3.960 -0.000 0.000 0.214 315 G C 0.582 175.338 174.900 -0.239 0.000 1.138 315 G CA 0.349 45.314 45.100 -0.225 0.000 0.794 315 G HN 0.697 nan 8.290 nan 0.000 0.535 316 H N 1.642 120.427 119.070 -0.475 0.000 2.964 316 H HA 0.150 4.706 4.556 -0.000 0.000 0.328 316 H C -0.748 174.442 175.328 -0.230 0.000 1.030 316 H CA -0.927 54.830 56.048 -0.485 0.000 1.445 316 H CB 1.709 30.959 29.762 -0.854 0.000 1.449 316 H HN -0.024 nan 8.280 nan 0.000 0.581 317 P HA -0.141 nan 4.420 nan 0.000 0.225 317 P C 0.376 177.721 177.300 0.076 0.000 1.148 317 P CA 1.156 64.223 63.100 -0.054 0.000 0.779 317 P CB 0.424 32.059 31.700 -0.108 0.000 0.780 318 L N -1.771 119.605 121.223 0.255 0.000 2.928 318 L HA 0.252 4.592 4.340 -0.000 0.000 0.246 318 L C 0.591 177.540 176.870 0.132 0.000 1.239 318 L CA -0.972 53.978 54.840 0.183 0.000 1.035 318 L CB -0.629 41.542 42.059 0.188 0.000 1.360 318 L HN -0.127 nan 8.230 nan 0.000 0.529 319 Y N 4.006 124.280 120.300 -0.044 0.000 2.526 319 Y HA 0.106 4.656 4.550 -0.000 0.000 0.330 319 Y C -1.221 174.584 175.900 -0.158 0.000 1.156 319 Y CA -2.044 55.981 58.100 -0.124 0.000 1.419 319 Y CB 0.875 39.233 38.460 -0.169 0.000 1.250 319 Y HN 0.001 nan 8.280 nan 0.000 0.540 320 P HA -0.072 nan 4.420 nan 0.000 0.231 320 P C 0.078 176.976 177.300 -0.670 0.000 1.168 320 P CA 1.063 63.692 63.100 -0.784 0.000 0.779 320 P CB 0.169 31.331 31.700 -0.897 0.000 0.844 321 F N -0.046 119.495 119.950 -0.682 0.000 2.668 321 F HA 0.286 4.812 4.527 -0.001 0.000 0.297 321 F C 1.672 177.480 175.800 0.014 0.000 1.124 321 F CA -0.672 57.167 58.000 -0.268 0.000 1.353 321 F CB -1.009 37.878 39.000 -0.188 0.000 0.992 321 F HN -0.149 nan 8.300 nan 0.000 0.524 322 N N -0.026 118.780 118.700 0.176 0.000 2.251 322 N HA -0.052 4.688 4.740 -0.000 0.000 0.181 322 N C 0.312 175.886 175.510 0.107 0.000 1.019 322 N CA 0.716 53.882 53.050 0.193 0.000 0.862 322 N CB -0.004 38.584 38.487 0.170 0.000 0.992 322 N HN 0.174 nan 8.380 nan 0.000 0.429 323 D N 0.800 121.230 120.400 0.049 0.000 2.344 323 D HA 0.106 4.745 4.640 -0.000 0.000 0.244 323 D C -1.208 175.116 176.300 0.040 0.000 1.134 323 D CA -1.270 52.733 54.000 0.004 0.000 0.930 323 D CB 0.348 41.096 40.800 -0.087 0.000 1.175 323 D HN -0.038 nan 8.370 nan 0.000 0.437 324 P HA -0.106 nan 4.420 nan 0.000 0.216 324 P C -0.405 177.030 177.300 0.225 0.000 1.153 324 P CA 1.607 64.790 63.100 0.138 0.000 0.858 324 P CB 0.075 31.889 31.700 0.189 0.000 0.789 325 Y N 0.000 120.303 120.300 0.005 0.000 2.660 325 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 325 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 325 Y CB 0.000 38.448 38.460 -0.021 0.000 1.050 325 Y HN 0.000 nan 8.280 nan 0.000 0.758