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 3dfy_1_H DATA FIRST_RESID 3 DATA SEQUENCE RIVNVKLSLK RYEYEKXXXX XXXXXXESRN VEVEIVLESG VKGYGEASPS DATA SEQUENCE FRVNGERVEA LLAIENAVRE MITGIDVRNY ARIFEITDRL FGFPSLKAAV DATA SEQUENCE QFATLDALSQ ELGTQVCYLL GGKRDEIETD KTVGIDTVEN RVKEAKKIFE DATA SEQUENCE EGFRVIKIKV GENLKEDIEA VEEIAKVTRG AKYIVDANMG YTQKEAVEFA DATA SEQUENCE RAVYQKGIDI AVYEQPVRRE DIEGLKFVRF HSPFPVAADE SARTKFDVMR DATA SEQUENCE LVKEEAVDYV NIKLMKSGIS DALAIVEIAE SSGLKLMIGC MGESSLGINQ DATA SEQUENCE SVHFALGTGA FEFHDLDSHL MLKEEVFRGK FIQDGPRMRV K 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 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.296 176.300 -0.007 0.000 0.893 3 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 3 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 4 I N 2.911 123.478 120.570 -0.005 0.000 2.533 4 I HA -0.032 4.138 4.170 0.001 0.000 0.284 4 I C 1.686 177.796 176.117 -0.012 0.000 1.109 4 I CA 0.103 61.397 61.300 -0.011 0.000 1.412 4 I CB 1.041 39.038 38.000 -0.005 0.000 1.396 4 I HN 0.546 nan 8.210 nan 0.000 0.543 5 V N 1.753 121.656 119.914 -0.018 0.000 3.621 5 V HA 0.374 4.495 4.120 0.001 0.000 0.263 5 V C 0.278 176.362 176.094 -0.017 0.000 1.272 5 V CA 0.300 62.591 62.300 -0.015 0.000 1.080 5 V CB 0.146 31.961 31.823 -0.014 0.000 0.816 5 V HN 0.842 nan 8.190 nan 0.000 0.451 6 N N -1.032 117.654 118.700 -0.024 0.000 2.636 6 N HA 0.563 5.303 4.740 0.001 0.000 0.261 6 N C -1.846 173.643 175.510 -0.035 0.000 1.195 6 N CA -0.134 52.901 53.050 -0.025 0.000 0.902 6 N CB 2.518 40.992 38.487 -0.023 0.000 1.627 6 N HN -0.008 nan 8.380 nan 0.000 0.491 7 V N 2.138 122.034 119.914 -0.029 0.000 2.623 7 V HA 0.556 4.677 4.120 0.001 0.000 0.304 7 V C -0.662 175.417 176.094 -0.024 0.000 1.054 7 V CA -0.686 61.595 62.300 -0.032 0.000 0.882 7 V CB 1.748 33.557 31.823 -0.024 0.000 1.002 7 V HN 0.571 nan 8.190 nan 0.000 0.424 8 K N 4.220 124.608 120.400 -0.020 0.000 2.378 8 K HA 0.773 5.093 4.320 0.001 0.000 0.252 8 K C -1.719 174.888 176.600 0.011 0.000 0.931 8 K CA -0.826 55.460 56.287 -0.003 0.000 0.794 8 K CB 2.511 35.016 32.500 0.008 0.000 1.181 8 K HN 0.342 nan 8.250 nan 0.000 0.425 9 L N 1.889 123.117 121.223 0.008 0.000 2.341 9 L HA 0.457 4.797 4.340 0.001 0.000 0.278 9 L C -0.652 176.230 176.870 0.021 0.000 1.005 9 L CA -0.086 54.764 54.840 0.016 0.000 0.818 9 L CB 1.858 43.915 42.059 -0.002 0.000 1.259 9 L HN 0.747 nan 8.230 nan 0.000 0.418 10 S N 2.585 118.306 115.700 0.034 0.000 2.548 10 S HA 0.634 5.104 4.470 0.001 0.000 0.276 10 S C -0.887 173.728 174.600 0.025 0.000 1.129 10 S CA -0.843 57.372 58.200 0.026 0.000 0.931 10 S CB 1.548 64.766 63.200 0.029 0.000 1.068 10 S HN 0.442 nan 8.310 nan 0.000 0.480 11 L N 2.270 123.498 121.223 0.009 0.000 2.490 11 L HA 0.461 4.801 4.340 0.001 0.000 0.274 11 L C -0.566 176.288 176.870 -0.026 0.000 1.201 11 L CA 0.987 55.827 54.840 0.001 0.000 0.869 11 L CB 0.009 42.062 42.059 -0.010 0.000 1.123 11 L HN 0.655 nan 8.230 nan 0.000 0.484 12 K N 5.892 126.274 120.400 -0.030 0.000 2.545 12 K HA 0.430 4.750 4.320 0.001 0.000 0.252 12 K C -0.926 175.522 176.600 -0.254 0.000 0.948 12 K CA -0.510 55.691 56.287 -0.143 0.000 0.827 12 K CB 1.866 34.366 32.500 -0.001 0.000 1.128 12 K HN 0.628 nan 8.250 nan 0.000 0.429 13 R N 2.128 122.381 120.500 -0.412 0.000 2.346 13 R HA 0.436 4.776 4.340 0.001 0.000 0.311 13 R C -0.797 175.133 176.300 -0.616 0.000 0.983 13 R CA -0.577 55.321 56.100 -0.337 0.000 0.880 13 R CB 0.918 31.110 30.300 -0.181 0.000 1.100 13 R HN 0.408 nan 8.270 nan 0.000 0.453 14 Y N 0.365 120.614 120.300 -0.086 0.000 2.391 14 Y HA 0.233 4.784 4.550 0.001 0.000 0.341 14 Y C 0.016 175.809 175.900 -0.179 0.000 0.965 14 Y CA -0.902 57.120 58.100 -0.130 0.000 1.067 14 Y CB 1.959 40.318 38.460 -0.168 0.000 1.199 14 Y HN 0.495 nan 8.280 nan 0.000 0.450 15 E N 2.301 122.501 120.200 0.001 0.000 2.227 15 E HA 0.261 4.612 4.350 0.001 0.000 0.282 15 E C -1.345 175.232 176.600 -0.038 0.000 1.015 15 E CA -0.546 55.849 56.400 -0.009 0.000 0.823 15 E CB 0.755 30.469 29.700 0.024 0.000 1.081 15 E HN 0.575 nan 8.360 nan 0.000 0.396 16 Y N 2.480 122.815 120.300 0.060 0.000 2.326 16 Y HA -0.020 4.530 4.550 0.000 0.000 0.333 16 Y C 1.586 177.504 175.900 0.030 0.000 1.240 16 Y CA -0.089 58.037 58.100 0.042 0.000 1.365 16 Y CB 0.821 39.299 38.460 0.030 0.000 1.289 16 Y HN 0.643 nan 8.280 nan 0.000 0.548 17 E N 1.566 121.894 120.200 0.212 0.000 2.077 17 E HA -0.087 4.263 4.350 0.001 0.000 0.193 17 E C -0.134 176.524 176.600 0.097 0.000 0.989 17 E CA 1.478 57.948 56.400 0.118 0.000 0.800 17 E CB 0.204 29.956 29.700 0.087 0.000 0.746 17 E HN 0.643 nan 8.360 nan 0.000 0.452 30 S N 3.962 119.675 115.700 0.021 0.000 2.438 30 S HA 0.496 4.966 4.470 0.001 0.000 0.293 30 S C -0.641 174.027 174.600 0.113 0.000 1.141 30 S CA -0.579 57.671 58.200 0.084 0.000 1.080 30 S CB 0.369 63.525 63.200 -0.074 0.000 0.978 30 S HN 0.407 nan 8.310 nan 0.000 0.479 31 R N 4.314 124.878 120.500 0.106 0.000 2.239 31 R HA 0.443 4.784 4.340 0.001 0.000 0.332 31 R C -0.528 175.831 176.300 0.099 0.000 0.988 31 R CA -0.708 55.441 56.100 0.082 0.000 0.859 31 R CB 0.721 31.049 30.300 0.047 0.000 1.148 31 R HN 0.574 nan 8.270 nan 0.000 0.482 32 N N 1.103 119.884 118.700 0.134 0.000 2.525 32 N HA 0.427 5.167 4.740 0.001 0.000 0.288 32 N C -0.877 174.693 175.510 0.099 0.000 1.242 32 N CA -0.768 52.356 53.050 0.122 0.000 0.905 32 N CB 1.852 40.427 38.487 0.147 0.000 1.258 32 N HN 0.071 nan 8.380 nan 0.000 0.551 33 V N 0.434 120.400 119.914 0.086 0.000 2.378 33 V HA 0.241 4.361 4.120 0.001 0.000 0.288 33 V C 0.106 176.248 176.094 0.081 0.000 1.016 33 V CA -0.728 61.615 62.300 0.072 0.000 0.840 33 V CB 1.300 33.159 31.823 0.059 0.000 0.994 33 V HN 0.605 nan 8.190 nan 0.000 0.431 34 E N 3.680 123.934 120.200 0.090 0.000 2.283 34 E HA 0.552 4.903 4.350 0.001 0.000 0.278 34 E C -1.288 175.378 176.600 0.110 0.000 1.027 34 E CA -0.401 56.067 56.400 0.113 0.000 0.843 34 E CB 1.695 31.472 29.700 0.128 0.000 1.062 34 E HN 0.478 nan 8.360 nan 0.000 0.401 35 V N 4.503 124.494 119.914 0.128 0.000 2.448 35 V HA 0.268 4.389 4.120 0.001 0.000 0.295 35 V C -0.401 175.744 176.094 0.086 0.000 1.025 35 V CA -0.593 61.761 62.300 0.089 0.000 0.859 35 V CB 1.515 33.378 31.823 0.066 0.000 0.988 35 V HN 0.729 nan 8.190 nan 0.000 0.431 36 E N 5.001 125.205 120.200 0.005 0.000 2.165 36 E HA 0.564 4.914 4.350 0.001 0.000 0.266 36 E C -1.436 175.045 176.600 -0.197 0.000 0.889 36 E CA -0.599 55.684 56.400 -0.195 0.000 0.756 36 E CB 1.578 31.217 29.700 -0.101 0.000 1.131 36 E HN 0.642 nan 8.360 nan 0.000 0.411 37 I N 4.611 125.016 120.570 -0.274 0.000 2.354 37 I HA 0.265 4.435 4.170 0.001 0.000 0.292 37 I C -0.590 175.416 176.117 -0.186 0.000 0.989 37 I CA -1.006 60.194 61.300 -0.166 0.000 1.188 37 I CB 1.795 39.729 38.000 -0.110 0.000 1.342 37 I HN 0.293 nan 8.210 nan 0.000 0.457 38 V N 7.251 127.095 119.914 -0.117 0.000 2.398 38 V HA 0.364 4.484 4.120 0.001 0.000 0.286 38 V C -0.016 176.043 176.094 -0.057 0.000 1.026 38 V CA -0.624 61.622 62.300 -0.090 0.000 0.868 38 V CB 1.583 33.370 31.823 -0.061 0.000 0.982 38 V HN 0.378 nan 8.190 nan 0.000 0.443 39 L N 3.853 125.047 121.223 -0.050 0.000 2.375 39 L HA 0.404 4.745 4.340 0.001 0.000 0.268 39 L C 1.672 178.530 176.870 -0.021 0.000 1.058 39 L CA 0.071 54.892 54.840 -0.032 0.000 0.803 39 L CB 1.253 43.294 42.059 -0.030 0.000 1.212 39 L HN 0.840 nan 8.230 nan 0.000 0.451 40 E N -0.510 119.681 120.200 -0.014 0.000 2.265 40 E HA -0.184 4.166 4.350 0.001 0.000 0.196 40 E C 1.209 177.804 176.600 -0.007 0.000 0.996 40 E CA 1.293 57.688 56.400 -0.009 0.000 0.832 40 E CB -0.043 29.653 29.700 -0.007 0.000 0.756 40 E HN 0.639 nan 8.360 nan 0.000 0.491 41 S N -0.484 115.212 115.700 -0.008 0.000 2.522 41 S HA 0.222 4.692 4.470 0.001 0.000 0.227 41 S C 1.710 176.308 174.600 -0.003 0.000 0.986 41 S CA 0.401 58.598 58.200 -0.005 0.000 0.929 41 S CB 0.221 63.418 63.200 -0.005 0.000 0.769 41 S HN 0.621 nan 8.310 nan 0.000 0.529 42 G N 0.151 108.947 108.800 -0.007 0.000 2.232 42 G HA2 -0.230 3.730 3.960 0.001 0.000 0.226 42 G HA3 -0.230 3.730 3.960 0.001 0.000 0.226 42 G C 0.087 174.985 174.900 -0.004 0.000 0.996 42 G CA -0.133 44.965 45.100 -0.003 0.000 0.626 42 G HN 0.608 nan 8.290 nan 0.000 0.509 43 V N 1.669 121.577 119.914 -0.010 0.000 2.740 43 V HA 0.400 4.521 4.120 0.001 0.000 0.303 43 V C 0.582 176.649 176.094 -0.046 0.000 1.054 43 V CA 0.581 62.872 62.300 -0.014 0.000 1.106 43 V CB 1.331 33.143 31.823 -0.017 0.000 0.957 43 V HN 0.354 nan 8.190 nan 0.000 0.486 44 K N 3.066 123.435 120.400 -0.052 0.000 2.376 44 K HA 0.636 4.956 4.320 0.001 0.000 0.257 44 K C -0.021 176.430 176.600 -0.248 0.000 0.939 44 K CA -0.396 55.781 56.287 -0.184 0.000 0.809 44 K CB 2.130 34.533 32.500 -0.162 0.000 1.121 44 K HN 0.852 nan 8.250 nan 0.000 0.425 45 G N 2.021 110.602 108.800 -0.365 0.000 2.416 45 G HA2 0.562 4.522 3.960 0.001 0.000 0.329 45 G HA3 0.562 4.522 3.960 0.001 0.000 0.329 45 G C -1.450 173.208 174.900 -0.404 0.000 1.173 45 G CA -0.343 44.612 45.100 -0.241 0.000 0.929 45 G HN 0.411 nan 8.290 nan 0.000 0.475 46 Y N -0.233 120.102 120.300 0.059 0.000 2.462 46 Y HA 0.699 5.249 4.550 0.000 0.000 0.346 46 Y C 0.697 176.712 175.900 0.193 0.000 0.976 46 Y CA -0.449 57.709 58.100 0.097 0.000 1.044 46 Y CB 2.897 41.402 38.460 0.074 0.000 1.230 46 Y HN 0.840 nan 8.280 nan 0.000 0.455 47 G N 0.708 109.693 108.800 0.308 0.000 2.733 47 G HA2 0.632 4.593 3.960 0.001 0.000 0.288 47 G HA3 0.632 4.593 3.960 0.001 0.000 0.288 47 G C -1.979 173.009 174.900 0.147 0.000 1.373 47 G CA -0.828 44.425 45.100 0.254 0.000 0.895 47 G HN 0.512 nan 8.290 nan 0.000 0.479 48 E N -0.763 119.479 120.200 0.070 0.000 2.290 48 E HA 0.568 4.919 4.350 0.001 0.000 0.274 48 E C -0.950 175.665 176.600 0.024 0.000 0.889 48 E CA -0.939 55.489 56.400 0.045 0.000 0.760 48 E CB 1.982 31.686 29.700 0.008 0.000 1.206 48 E HN 0.738 nan 8.360 nan 0.000 0.419 49 A N 3.100 125.947 122.820 0.044 0.000 2.249 49 A HA 0.431 4.751 4.320 0.001 0.000 0.314 49 A C -0.472 177.140 177.584 0.046 0.000 1.290 49 A CA -0.485 51.578 52.037 0.042 0.000 0.893 49 A CB 1.375 20.412 19.000 0.062 0.000 1.165 49 A HN 0.329 nan 8.150 nan 0.000 0.530 50 S N 5.191 120.909 115.700 0.030 0.000 2.512 50 S HA 0.490 4.960 4.470 0.001 0.000 0.291 50 S C -2.346 172.283 174.600 0.048 0.000 1.151 50 S CA -1.590 56.633 58.200 0.039 0.000 1.120 50 S CB 0.192 63.402 63.200 0.016 0.000 1.029 50 S HN 0.641 nan 8.310 nan 0.000 0.485 51 P HA 0.153 nan 4.420 nan 0.000 0.269 51 P C -0.725 176.623 177.300 0.080 0.000 1.215 51 P CA -0.245 62.900 63.100 0.076 0.000 0.780 51 P CB 0.972 32.729 31.700 0.094 0.000 0.898 52 S N 1.521 117.268 115.700 0.079 0.000 2.707 52 S HA 0.311 4.782 4.470 0.001 0.000 0.303 52 S C 0.270 174.944 174.600 0.123 0.000 1.132 52 S CA -0.632 57.619 58.200 0.086 0.000 1.046 52 S CB -0.030 63.193 63.200 0.039 0.000 1.004 52 S HN 0.329 nan 8.310 nan 0.000 0.483 53 F N 5.584 125.529 119.950 -0.008 0.000 2.163 53 F HA 0.174 4.702 4.527 0.001 0.000 0.297 53 F C 2.234 178.020 175.800 -0.022 0.000 1.094 53 F CA 1.475 59.464 58.000 -0.018 0.000 1.290 53 F CB -0.176 38.817 39.000 -0.011 0.000 1.017 53 F HN 0.691 nan 8.300 nan 0.000 0.483 54 R N -0.220 120.248 120.500 -0.053 0.000 2.075 54 R HA -0.098 4.242 4.340 0.001 0.000 0.232 54 R C 1.941 178.153 176.300 -0.147 0.000 1.126 54 R CA 1.977 57.986 56.100 -0.152 0.000 0.963 54 R CB -0.422 29.850 30.300 -0.046 0.000 0.858 54 R HN 0.277 nan 8.270 nan 0.000 0.435 55 V N 1.067 120.932 119.914 -0.082 0.000 2.426 55 V HA -0.068 4.052 4.120 0.001 0.000 0.242 55 V C 1.271 177.322 176.094 -0.072 0.000 1.036 55 V CA 1.450 63.709 62.300 -0.068 0.000 1.044 55 V CB -0.241 31.560 31.823 -0.037 0.000 0.688 55 V HN 0.380 nan 8.190 nan 0.000 0.462 56 N N -0.238 118.426 118.700 -0.060 0.000 2.220 56 N HA 0.158 4.899 4.740 0.001 0.000 0.195 56 N C 1.548 177.002 175.510 -0.093 0.000 1.123 56 N CA 0.966 53.984 53.050 -0.055 0.000 0.874 56 N CB 1.119 39.593 38.487 -0.021 0.000 0.995 56 N HN 0.523 nan 8.380 nan 0.000 0.498 57 G N 1.258 109.968 108.800 -0.150 0.000 2.168 57 G HA2 -0.297 3.664 3.960 0.001 0.000 0.263 57 G HA3 -0.297 3.664 3.960 0.001 0.000 0.263 57 G C -0.136 174.788 174.900 0.042 0.000 0.977 57 G CA 0.229 45.202 45.100 -0.213 0.000 0.659 57 G HN 0.420 nan 8.290 nan 0.000 0.533 58 E N -0.085 120.164 120.200 0.081 0.000 2.374 58 E HA 0.617 4.968 4.350 0.001 0.000 0.260 58 E C 0.574 177.311 176.600 0.228 0.000 1.101 58 E CA -0.281 56.177 56.400 0.098 0.000 0.907 58 E CB 0.703 30.434 29.700 0.052 0.000 1.014 58 E HN 0.344 nan 8.360 nan 0.000 0.427 59 R N 1.186 121.760 120.500 0.125 0.000 2.575 59 R HA 0.145 4.486 4.340 0.001 0.000 0.293 59 R C 0.482 176.823 176.300 0.069 0.000 0.983 59 R CA -0.444 55.685 56.100 0.048 0.000 0.887 59 R CB 1.789 32.066 30.300 -0.038 0.000 1.184 59 R HN 0.380 nan 8.270 nan 0.000 0.445 60 V N 2.950 122.893 119.914 0.048 0.000 2.380 60 V HA -0.307 3.813 4.120 0.001 0.000 0.251 60 V C 1.243 177.371 176.094 0.056 0.000 1.063 60 V CA 2.364 64.699 62.300 0.059 0.000 1.055 60 V CB -0.028 31.820 31.823 0.041 0.000 0.657 60 V HN 0.751 nan 8.190 nan 0.000 0.455 61 E N 0.961 121.181 120.200 0.033 0.000 2.153 61 E HA -0.073 4.278 4.350 0.001 0.000 0.194 61 E C 2.203 178.839 176.600 0.059 0.000 0.988 61 E CA 1.415 57.833 56.400 0.030 0.000 0.811 61 E CB -0.705 28.999 29.700 0.007 0.000 0.746 61 E HN 0.693 nan 8.360 nan 0.000 0.466 62 A N 0.560 123.442 122.820 0.102 0.000 1.930 62 A HA -0.098 4.222 4.320 0.001 0.000 0.217 62 A C 2.046 179.769 177.584 0.231 0.000 1.175 62 A CA 0.913 53.064 52.037 0.189 0.000 0.627 62 A CB -0.503 18.645 19.000 0.246 0.000 0.815 62 A HN 0.161 nan 8.150 nan 0.000 0.443 63 L N -0.316 121.040 121.223 0.222 0.000 1.994 63 L HA -0.154 4.186 4.340 0.001 0.000 0.208 63 L C 2.502 179.370 176.870 -0.004 0.000 1.071 63 L CA 1.586 56.505 54.840 0.131 0.000 0.745 63 L CB -0.693 41.454 42.059 0.147 0.000 0.892 63 L HN 0.372 nan 8.230 nan 0.000 0.431 64 L N -1.030 120.206 121.223 0.021 0.000 2.127 64 L HA -0.240 4.100 4.340 0.001 0.000 0.211 64 L C 2.552 179.406 176.870 -0.025 0.000 1.089 64 L CA 1.164 56.002 54.840 -0.004 0.000 0.757 64 L CB -0.817 41.247 42.059 0.008 0.000 0.899 64 L HN 0.305 nan 8.230 nan 0.000 0.434 65 A N 0.518 123.327 122.820 -0.018 0.000 2.067 65 A HA -0.085 4.235 4.320 0.001 0.000 0.219 65 A C 1.938 179.478 177.584 -0.073 0.000 1.158 65 A CA 1.262 53.283 52.037 -0.028 0.000 0.661 65 A CB -0.676 18.326 19.000 0.004 0.000 0.801 65 A HN 0.618 nan 8.150 nan 0.000 0.452 66 I N -3.313 117.169 120.570 -0.147 0.000 3.891 66 I HA 0.256 4.426 4.170 0.001 0.000 0.331 66 I C 1.328 177.344 176.117 -0.167 0.000 1.406 66 I CA 0.547 61.720 61.300 -0.211 0.000 1.139 66 I CB -0.102 37.629 38.000 -0.448 0.000 1.056 66 I HN 0.342 nan 8.210 nan 0.000 0.399 67 E N 2.246 122.381 120.200 -0.109 0.000 2.086 67 E HA -0.301 4.049 4.350 0.001 0.000 0.200 67 E C 1.574 178.134 176.600 -0.067 0.000 1.012 67 E CA 2.076 58.429 56.400 -0.077 0.000 0.812 67 E CB -0.017 29.655 29.700 -0.046 0.000 0.743 67 E HN 0.590 nan 8.360 nan 0.000 0.453 68 N N 0.230 118.894 118.700 -0.059 0.000 2.069 68 N HA -0.180 4.560 4.740 0.001 0.000 0.191 68 N C 1.752 177.230 175.510 -0.052 0.000 1.031 68 N CA 1.492 54.514 53.050 -0.046 0.000 0.852 68 N CB -0.454 38.011 38.487 -0.038 0.000 1.018 68 N HN 0.336 nan 8.380 nan 0.000 0.423 69 A N 0.755 123.532 122.820 -0.073 0.000 1.902 69 A HA -0.082 4.238 4.320 0.001 0.000 0.217 69 A C 2.563 180.104 177.584 -0.071 0.000 1.181 69 A CA 1.316 53.308 52.037 -0.074 0.000 0.623 69 A CB -0.738 18.201 19.000 -0.103 0.000 0.818 69 A HN 0.119 nan 8.150 nan 0.000 0.443 70 V N -0.150 119.709 119.914 -0.091 0.000 2.295 70 V HA -0.248 3.872 4.120 0.001 0.000 0.246 70 V C 2.633 178.703 176.094 -0.040 0.000 1.049 70 V CA 2.301 64.558 62.300 -0.072 0.000 1.024 70 V CB -0.801 30.971 31.823 -0.085 0.000 0.648 70 V HN 0.655 nan 8.190 nan 0.000 0.447 71 R N -0.083 120.394 120.500 -0.038 0.000 2.081 71 R HA -0.190 4.151 4.340 0.001 0.000 0.235 71 R C 2.464 178.753 176.300 -0.018 0.000 1.131 71 R CA 1.640 57.726 56.100 -0.025 0.000 0.960 71 R CB -0.284 30.001 30.300 -0.025 0.000 0.856 71 R HN 0.495 nan 8.270 nan 0.000 0.436 72 E N 0.635 120.822 120.200 -0.021 0.000 2.110 72 E HA -0.205 4.146 4.350 0.001 0.000 0.193 72 E C 1.856 178.452 176.600 -0.007 0.000 0.988 72 E CA 1.413 57.805 56.400 -0.014 0.000 0.804 72 E CB -0.061 29.628 29.700 -0.018 0.000 0.745 72 E HN 0.422 nan 8.360 nan 0.000 0.458 73 M N 0.086 119.680 119.600 -0.009 0.000 2.213 73 M HA -0.129 4.352 4.480 0.001 0.000 0.263 73 M C 2.177 178.486 176.300 0.016 0.000 1.062 73 M CA 1.412 56.714 55.300 0.004 0.000 1.105 73 M CB -0.075 32.527 32.600 0.002 0.000 1.385 73 M HN 0.210 nan 8.290 nan 0.000 0.417 74 I N -5.133 115.445 120.570 0.014 0.000 4.338 74 I HA 0.243 4.414 4.170 0.001 0.000 0.329 74 I C -0.029 176.097 176.117 0.015 0.000 1.378 74 I CA -0.427 60.887 61.300 0.024 0.000 1.170 74 I CB 0.174 38.197 38.000 0.038 0.000 1.206 74 I HN -0.241 nan 8.210 nan 0.000 0.432 75 T N 2.488 117.045 114.554 0.005 0.000 2.940 75 T HA 0.374 4.724 4.350 0.001 0.000 0.309 75 T C 1.270 175.971 174.700 0.002 0.000 1.056 75 T CA 1.265 63.365 62.100 0.000 0.000 1.137 75 T CB 1.001 69.866 68.868 -0.005 0.000 0.976 75 T HN 0.747 nan 8.240 nan 0.000 0.547 76 G N 2.524 111.325 108.800 0.001 0.000 2.217 76 G HA2 -0.218 3.742 3.960 0.001 0.000 0.246 76 G HA3 -0.218 3.742 3.960 0.001 0.000 0.246 76 G C 0.213 175.115 174.900 0.004 0.000 0.990 76 G CA -0.319 44.781 45.100 0.001 0.000 0.627 76 G HN 0.716 nan 8.290 nan 0.000 0.522 77 I N 1.784 122.359 120.570 0.009 0.000 2.428 77 I HA 0.257 4.428 4.170 0.001 0.000 0.289 77 I C 0.093 176.217 176.117 0.011 0.000 1.019 77 I CA -0.653 60.654 61.300 0.011 0.000 1.351 77 I CB 1.050 39.063 38.000 0.023 0.000 1.412 77 I HN 0.033 nan 8.210 nan 0.000 0.513 78 D N 5.125 125.529 120.400 0.006 0.000 2.348 78 D HA 0.037 4.678 4.640 0.001 0.000 0.253 78 D C 1.160 177.470 176.300 0.017 0.000 1.161 78 D CA -0.215 53.789 54.000 0.006 0.000 0.876 78 D CB 1.805 42.605 40.800 -0.000 0.000 1.160 78 D HN 0.414 nan 8.370 nan 0.000 0.459 79 V N 3.395 123.324 119.914 0.024 0.000 2.828 79 V HA -0.217 3.903 4.120 0.001 0.000 0.260 79 V C 2.052 178.195 176.094 0.081 0.000 1.101 79 V CA 1.698 64.027 62.300 0.049 0.000 1.123 79 V CB -0.933 30.904 31.823 0.023 0.000 0.704 79 V HN 0.643 nan 8.190 nan 0.000 0.493 80 R N 0.962 121.490 120.500 0.047 0.000 2.280 80 R HA 0.040 4.380 4.340 0.001 0.000 0.207 80 R C 0.850 177.149 176.300 -0.002 0.000 1.043 80 R CA 1.322 57.455 56.100 0.055 0.000 1.006 80 R CB -0.626 29.686 30.300 0.020 0.000 0.885 80 R HN 0.559 nan 8.270 nan 0.000 0.467 81 N N 1.405 120.084 118.700 -0.035 0.000 2.546 81 N HA -0.003 4.738 4.740 0.001 0.000 0.286 81 N C 0.051 175.466 175.510 -0.158 0.000 1.259 81 N CA -0.230 52.741 53.050 -0.132 0.000 0.939 81 N CB 0.476 38.918 38.487 -0.076 0.000 1.243 81 N HN 0.422 nan 8.380 nan 0.000 0.511 82 Y N -0.219 119.989 120.300 -0.153 0.000 2.384 82 Y HA -0.074 4.475 4.550 -0.001 0.000 0.289 82 Y C 2.033 177.715 175.900 -0.363 0.000 1.152 82 Y CA 0.882 58.835 58.100 -0.244 0.000 1.258 82 Y CB -0.484 37.759 38.460 -0.361 0.000 0.979 82 Y HN 0.104 nan 8.280 nan 0.000 0.549 83 A N 1.329 123.726 122.820 -0.706 0.000 2.015 83 A HA -0.124 4.197 4.320 0.001 0.000 0.219 83 A C 2.305 179.840 177.584 -0.083 0.000 1.163 83 A CA 1.379 53.164 52.037 -0.420 0.000 0.646 83 A CB -0.557 18.185 19.000 -0.430 0.000 0.806 83 A HN 0.572 nan 8.150 nan 0.000 0.448 84 R N -0.594 119.861 120.500 -0.074 0.000 2.090 84 R HA 0.090 4.430 4.340 0.001 0.000 0.228 84 R C 1.865 178.223 176.300 0.098 0.000 1.110 84 R CA 1.332 57.441 56.100 0.014 0.000 0.973 84 R CB -0.381 29.914 30.300 -0.008 0.000 0.869 84 R HN 0.530 nan 8.270 nan 0.000 0.440 85 I N 0.114 120.766 120.570 0.137 0.000 2.315 85 I HA -0.246 3.924 4.170 0.001 0.000 0.248 85 I C 1.717 178.050 176.117 0.360 0.000 1.117 85 I CA 1.104 62.538 61.300 0.223 0.000 1.404 85 I CB -0.170 37.982 38.000 0.253 0.000 1.071 85 I HN 0.034 nan 8.210 nan 0.000 0.419 86 F N 1.142 121.154 119.950 0.102 0.000 2.113 86 F HA -0.193 4.333 4.527 -0.001 0.000 0.297 86 F C 2.616 178.471 175.800 0.092 0.000 1.103 86 F CA 1.418 59.487 58.000 0.114 0.000 1.248 86 F CB -0.903 38.186 39.000 0.149 0.000 0.999 86 F HN 0.133 nan 8.300 nan 0.000 0.475 87 E N 0.470 120.835 120.200 0.276 0.000 2.051 87 E HA -0.202 4.148 4.350 0.001 0.000 0.192 87 E C 2.359 179.046 176.600 0.146 0.000 0.991 87 E CA 1.400 57.906 56.400 0.176 0.000 0.799 87 E CB -0.259 29.516 29.700 0.124 0.000 0.748 87 E HN 0.364 nan 8.360 nan 0.000 0.449 88 I N 1.039 121.688 120.570 0.133 0.000 2.208 88 I HA -0.267 3.903 4.170 0.001 0.000 0.245 88 I C 2.594 178.772 176.117 0.102 0.000 1.097 88 I CA 1.748 63.111 61.300 0.104 0.000 1.363 88 I CB -0.448 37.604 38.000 0.086 0.000 1.051 88 I HN 0.293 nan 8.210 nan 0.000 0.413 89 T N -2.948 111.671 114.554 0.108 0.000 3.035 89 T HA -0.093 4.258 4.350 0.001 0.000 0.268 89 T C 1.372 176.128 174.700 0.093 0.000 1.109 89 T CA 0.711 62.858 62.100 0.079 0.000 1.119 89 T CB -0.360 68.538 68.868 0.050 0.000 0.900 89 T HN 0.198 nan 8.240 nan 0.000 0.503 90 D N 1.737 122.210 120.400 0.121 0.000 2.309 90 D HA -0.008 4.632 4.640 0.001 0.000 0.212 90 D C 2.112 178.555 176.300 0.238 0.000 0.968 90 D CA 0.517 54.612 54.000 0.158 0.000 0.882 90 D CB -0.180 40.717 40.800 0.162 0.000 0.918 90 D HN 0.487 nan 8.370 nan 0.000 0.503 91 R N -0.166 120.453 120.500 0.199 0.000 2.280 91 R HA 0.085 4.426 4.340 0.001 0.000 0.207 91 R C 1.129 177.507 176.300 0.130 0.000 1.043 91 R CA 0.238 56.474 56.100 0.227 0.000 1.006 91 R CB 0.071 30.455 30.300 0.140 0.000 0.885 91 R HN 0.162 nan 8.270 nan 0.000 0.467 92 L N 1.994 123.287 121.223 0.116 0.000 2.968 92 L HA 0.109 4.449 4.340 0.001 0.000 0.235 92 L C 0.715 177.657 176.870 0.120 0.000 1.323 92 L CA -0.387 54.511 54.840 0.096 0.000 1.159 92 L CB -0.290 41.829 42.059 0.101 0.000 1.523 92 L HN 0.192 nan 8.230 nan 0.000 0.468 93 F N -1.383 118.645 119.950 0.130 0.000 2.546 93 F HA 0.084 4.612 4.527 0.002 0.000 0.298 93 F C 1.766 177.588 175.800 0.037 0.000 1.120 93 F CA 0.594 58.642 58.000 0.081 0.000 1.456 93 F CB -0.712 38.329 39.000 0.069 0.000 1.088 93 F HN 0.040 nan 8.300 nan 0.000 0.572 94 G N -0.837 107.749 108.800 -0.357 0.000 2.939 94 G HA2 0.096 4.057 3.960 0.001 0.000 0.210 94 G HA3 0.096 4.057 3.960 0.001 0.000 0.210 94 G C 0.080 174.637 174.900 -0.571 0.000 1.160 94 G CA -0.044 44.798 45.100 -0.430 0.000 0.770 94 G HN 0.398 nan 8.290 nan 0.000 0.543 95 F N 0.772 120.678 119.950 -0.074 0.000 2.577 95 F HA 0.296 4.823 4.527 0.000 0.000 0.342 95 F C -1.348 174.449 175.800 -0.005 0.000 1.479 95 F CA -1.940 56.043 58.000 -0.029 0.000 1.110 95 F CB 1.813 40.789 39.000 -0.041 0.000 1.306 95 F HN -0.079 nan 8.300 nan 0.000 0.554 96 P HA -0.259 nan 4.420 nan 0.000 0.216 96 P C 1.745 179.085 177.300 0.066 0.000 1.154 96 P CA 2.104 65.257 63.100 0.087 0.000 0.865 96 P CB 0.096 31.832 31.700 0.061 0.000 0.789 97 S N -0.608 115.133 115.700 0.068 0.000 2.399 97 S HA -0.143 4.328 4.470 0.001 0.000 0.231 97 S C 2.055 176.691 174.600 0.061 0.000 1.022 97 S CA 1.031 59.261 58.200 0.050 0.000 0.983 97 S CB -1.565 61.669 63.200 0.057 0.000 0.803 97 S HN 0.019 nan 8.310 nan 0.000 0.480 98 L N 1.999 123.281 121.223 0.098 0.000 2.131 98 L HA 0.198 4.538 4.340 0.001 0.000 0.206 98 L C 2.500 179.399 176.870 0.048 0.000 1.087 98 L CA 1.719 56.603 54.840 0.073 0.000 0.767 98 L CB -0.810 41.294 42.059 0.075 0.000 0.917 98 L HN 0.389 nan 8.230 nan 0.000 0.441 99 K N -0.452 119.983 120.400 0.058 0.000 2.032 99 K HA -0.205 4.116 4.320 0.001 0.000 0.209 99 K C 1.932 178.521 176.600 -0.019 0.000 1.048 99 K CA 1.573 57.875 56.287 0.024 0.000 0.927 99 K CB -0.213 32.312 32.500 0.043 0.000 0.712 99 K HN 0.379 nan 8.250 nan 0.000 0.441 100 A N 1.117 123.930 122.820 -0.011 0.000 1.877 100 A HA -0.074 4.247 4.320 0.001 0.000 0.216 100 A C 2.392 179.994 177.584 0.031 0.000 1.186 100 A CA 1.876 53.898 52.037 -0.025 0.000 0.620 100 A CB -0.947 18.030 19.000 -0.038 0.000 0.822 100 A HN 0.519 nan 8.150 nan 0.000 0.443 101 A N -0.517 122.329 122.820 0.043 0.000 1.865 101 A HA -0.073 4.247 4.320 0.001 0.000 0.217 101 A C 2.253 179.899 177.584 0.104 0.000 1.191 101 A CA 2.064 54.151 52.037 0.083 0.000 0.623 101 A CB -1.099 17.941 19.000 0.066 0.000 0.826 101 A HN 0.447 nan 8.150 nan 0.000 0.444 102 V N -0.057 119.892 119.914 0.059 0.000 2.343 102 V HA -0.307 3.814 4.120 0.001 0.000 0.247 102 V C 2.649 178.782 176.094 0.066 0.000 1.051 102 V CA 2.230 64.561 62.300 0.052 0.000 1.036 102 V CB -0.943 30.898 31.823 0.030 0.000 0.654 102 V HN 0.638 nan 8.190 nan 0.000 0.451 103 Q N -1.161 118.649 119.800 0.016 0.000 2.079 103 Q HA -0.200 4.141 4.340 0.001 0.000 0.200 103 Q C 2.163 178.227 176.000 0.107 0.000 0.974 103 Q CA 1.952 57.731 55.803 -0.039 0.000 0.840 103 Q CB -0.237 28.208 28.738 -0.488 0.000 0.898 103 Q HN 0.665 nan 8.270 nan 0.000 0.430 104 F N 0.961 120.915 119.950 0.007 0.000 2.206 104 F HA -0.054 4.472 4.527 -0.000 0.000 0.298 104 F C 2.112 177.940 175.800 0.047 0.000 1.090 104 F CA 1.011 59.040 58.000 0.048 0.000 1.323 104 F CB -0.161 38.858 39.000 0.032 0.000 1.028 104 F HN -0.018 nan 8.300 nan 0.000 0.492 105 A N -0.629 122.258 122.820 0.112 0.000 1.972 105 A HA -0.160 4.160 4.320 0.001 0.000 0.219 105 A C 2.174 179.709 177.584 -0.082 0.000 1.169 105 A CA 2.174 54.223 52.037 0.020 0.000 0.635 105 A CB -1.360 17.668 19.000 0.045 0.000 0.810 105 A HN 0.408 nan 8.150 nan 0.000 0.446 106 T N 0.413 114.956 114.554 -0.020 0.000 2.746 106 T HA -0.059 4.292 4.350 0.001 0.000 0.267 106 T C 1.763 176.402 174.700 -0.101 0.000 1.039 106 T CA 1.402 63.504 62.100 0.003 0.000 1.142 106 T CB -0.320 68.645 68.868 0.162 0.000 0.866 106 T HN 0.387 nan 8.240 nan 0.000 0.444 107 L N 0.785 121.889 121.223 -0.198 0.000 2.156 107 L HA -0.060 4.280 4.340 0.001 0.000 0.208 107 L C 2.530 179.152 176.870 -0.414 0.000 1.095 107 L CA 1.139 55.770 54.840 -0.349 0.000 0.770 107 L CB -0.512 41.305 42.059 -0.402 0.000 0.914 107 L HN 0.225 nan 8.230 nan 0.000 0.439 108 D N 0.317 120.410 120.400 -0.511 0.000 2.117 108 D HA -0.152 4.489 4.640 0.001 0.000 0.198 108 D C 2.127 178.319 176.300 -0.181 0.000 0.982 108 D CA 1.414 55.191 54.000 -0.371 0.000 0.828 108 D CB 0.255 40.903 40.800 -0.253 0.000 0.967 108 D HN 0.221 nan 8.370 nan 0.000 0.464 109 A N 0.090 122.819 122.820 -0.151 0.000 1.872 109 A HA -0.045 4.276 4.320 0.001 0.000 0.214 109 A C 2.165 179.699 177.584 -0.083 0.000 1.187 109 A CA 1.270 53.248 52.037 -0.097 0.000 0.614 109 A CB -0.900 18.046 19.000 -0.091 0.000 0.826 109 A HN 0.360 nan 8.150 nan 0.000 0.442 110 L N 1.093 122.255 121.223 -0.101 0.000 2.012 110 L HA -0.172 4.168 4.340 0.001 0.000 0.210 110 L C 2.710 179.534 176.870 -0.076 0.000 1.073 110 L CA 3.006 57.798 54.840 -0.081 0.000 0.748 110 L CB -0.790 41.202 42.059 -0.112 0.000 0.891 110 L HN 0.491 nan 8.230 nan 0.000 0.431 111 S N -1.431 114.203 115.700 -0.109 0.000 2.399 111 S HA -0.265 4.205 4.470 0.001 0.000 0.231 111 S C 1.864 176.446 174.600 -0.030 0.000 1.022 111 S CA 1.323 59.480 58.200 -0.071 0.000 0.983 111 S CB -0.739 62.402 63.200 -0.099 0.000 0.803 111 S HN 0.693 nan 8.310 nan 0.000 0.480 112 Q N 1.015 120.794 119.800 -0.035 0.000 2.079 112 Q HA -0.059 4.282 4.340 0.001 0.000 0.200 112 Q C 2.261 178.259 176.000 -0.003 0.000 0.974 112 Q CA 1.469 57.267 55.803 -0.007 0.000 0.840 112 Q CB -0.222 28.514 28.738 -0.004 0.000 0.898 112 Q HN 0.719 nan 8.270 nan 0.000 0.430 113 E N 0.385 120.577 120.200 -0.012 0.000 2.268 113 E HA -0.105 4.245 4.350 0.001 0.000 0.195 113 E C 1.632 178.232 176.600 -0.001 0.000 0.995 113 E CA 0.582 56.979 56.400 -0.006 0.000 0.836 113 E CB 0.112 29.807 29.700 -0.009 0.000 0.763 113 E HN 0.355 nan 8.360 nan 0.000 0.491 114 L N -0.379 120.842 121.223 -0.002 0.000 2.558 114 L HA 0.137 4.478 4.340 0.001 0.000 0.225 114 L C 1.208 178.085 176.870 0.012 0.000 1.128 114 L CA 0.281 55.123 54.840 0.004 0.000 0.868 114 L CB 0.096 42.156 42.059 0.003 0.000 1.006 114 L HN 0.220 nan 8.230 nan 0.000 0.454 115 G N 0.539 109.349 108.800 0.016 0.000 2.160 115 G HA2 -0.272 3.688 3.960 0.001 0.000 0.244 115 G HA3 -0.272 3.688 3.960 0.001 0.000 0.244 115 G C 0.201 175.127 174.900 0.043 0.000 1.022 115 G CA 0.576 45.691 45.100 0.025 0.000 0.741 115 G HN 0.347 nan 8.290 nan 0.000 0.508 116 T N -1.719 112.870 114.554 0.058 0.000 2.590 116 T HA 0.680 5.031 4.350 0.001 0.000 0.282 116 T C -0.634 174.144 174.700 0.131 0.000 0.989 116 T CA 0.082 62.253 62.100 0.118 0.000 1.091 116 T CB 1.286 70.232 68.868 0.130 0.000 1.460 116 T HN 0.311 nan 8.240 nan 0.000 0.499 117 Q N 0.328 120.259 119.800 0.219 0.000 2.351 117 Q HA 0.505 4.845 4.340 0.001 0.000 0.273 117 Q C 1.131 177.149 176.000 0.030 0.000 1.077 117 Q CA -0.861 55.010 55.803 0.113 0.000 0.843 117 Q CB 2.143 30.989 28.738 0.180 0.000 1.367 117 Q HN 0.414 nan 8.270 nan 0.000 0.449 118 V N 0.452 120.289 119.914 -0.129 0.000 2.282 118 V HA -0.344 3.776 4.120 0.001 0.000 0.249 118 V C 2.356 178.489 176.094 0.064 0.000 1.057 118 V CA 2.511 64.737 62.300 -0.124 0.000 1.032 118 V CB -0.925 30.713 31.823 -0.308 0.000 0.645 118 V HN 1.107 nan 8.190 nan 0.000 0.447 119 C N -0.539 118.921 119.300 0.267 0.000 2.401 119 C HA -0.226 4.234 4.460 0.001 0.000 0.276 119 C C 2.514 177.450 174.990 -0.090 0.000 1.233 119 C CA 0.833 59.878 59.018 0.046 0.000 1.753 119 C CB -1.681 25.966 27.740 -0.154 0.000 2.029 119 C HN 0.551 nan 8.230 nan 0.000 0.478 120 Y N 0.847 121.205 120.300 0.097 0.000 2.263 120 Y HA 0.081 4.631 4.550 -0.000 0.000 0.292 120 Y C 2.501 178.408 175.900 0.011 0.000 1.130 120 Y CA 1.060 59.184 58.100 0.041 0.000 1.179 120 Y CB -1.069 37.415 38.460 0.040 0.000 0.998 120 Y HN 0.232 nan 8.280 nan 0.000 0.532 121 L N -0.292 121.007 121.223 0.126 0.000 2.127 121 L HA -0.161 4.179 4.340 0.001 0.000 0.211 121 L C 1.595 178.471 176.870 0.010 0.000 1.089 121 L CA 1.667 56.529 54.840 0.037 0.000 0.757 121 L CB -0.572 41.460 42.059 -0.045 0.000 0.899 121 L HN 0.192 nan 8.230 nan 0.000 0.434 122 L N -1.596 119.628 121.223 0.002 0.000 2.629 122 L HA 0.280 4.620 4.340 0.001 0.000 0.230 122 L C 1.437 178.283 176.870 -0.039 0.000 1.151 122 L CA 0.567 55.384 54.840 -0.038 0.000 0.924 122 L CB -0.449 41.555 42.059 -0.091 0.000 1.137 122 L HN 0.474 nan 8.230 nan 0.000 0.457 123 G N -1.031 107.781 108.800 0.019 0.000 2.428 123 G HA2 -0.200 3.760 3.960 0.001 0.000 0.199 123 G HA3 -0.200 3.760 3.960 0.001 0.000 0.199 123 G C 0.903 175.851 174.900 0.080 0.000 1.005 123 G CA -0.221 44.894 45.100 0.026 0.000 0.671 123 G HN 0.428 nan 8.290 nan 0.000 0.485 124 G N 0.804 109.667 108.800 0.105 0.000 2.341 124 G HA2 -0.255 3.705 3.960 0.001 0.000 0.292 124 G HA3 -0.255 3.705 3.960 0.001 0.000 0.292 124 G C 0.956 175.926 174.900 0.118 0.000 1.021 124 G CA 1.732 46.949 45.100 0.195 0.000 0.905 124 G HN 1.402 nan 8.290 nan 0.000 0.508 125 K N -0.534 119.888 120.400 0.037 0.000 2.057 125 K HA -0.019 4.301 4.320 0.001 0.000 0.207 125 K C 1.485 178.099 176.600 0.023 0.000 1.049 125 K CA 1.407 57.704 56.287 0.017 0.000 0.931 125 K CB 0.016 32.504 32.500 -0.020 0.000 0.714 125 K HN 0.616 nan 8.250 nan 0.000 0.440 126 R N -0.343 120.166 120.500 0.015 0.000 2.803 126 R HA 0.232 4.572 4.340 0.001 0.000 0.276 126 R C -0.428 175.876 176.300 0.007 0.000 0.978 126 R CA -0.592 55.516 56.100 0.013 0.000 0.939 126 R CB 1.568 31.873 30.300 0.009 0.000 1.179 126 R HN 0.048 nan 8.270 nan 0.000 0.472 127 D N 0.352 120.759 120.400 0.012 0.000 2.389 127 D HA 0.021 4.661 4.640 0.001 0.000 0.206 127 D C -0.261 176.026 176.300 -0.021 0.000 1.055 127 D CA 0.731 54.739 54.000 0.012 0.000 0.856 127 D CB 0.904 41.731 40.800 0.045 0.000 0.957 127 D HN 0.483 nan 8.370 nan 0.000 0.509 128 E N 0.860 121.039 120.200 -0.034 0.000 2.372 128 E HA 0.453 4.804 4.350 0.001 0.000 0.279 128 E C -1.315 175.232 176.600 -0.088 0.000 0.946 128 E CA -0.696 55.671 56.400 -0.056 0.000 0.769 128 E CB 2.076 31.756 29.700 -0.033 0.000 1.230 128 E HN 0.003 nan 8.360 nan 0.000 0.442 129 I N -0.583 119.894 120.570 -0.155 0.000 3.074 129 I HA 0.655 4.826 4.170 0.001 0.000 0.310 129 I C -1.067 174.936 176.117 -0.190 0.000 1.153 129 I CA -0.914 60.218 61.300 -0.280 0.000 0.993 129 I CB 2.227 39.812 38.000 -0.691 0.000 1.237 129 I HN 0.554 nan 8.210 nan 0.000 0.443 130 E N 1.701 121.832 120.200 -0.115 0.000 2.234 130 E HA 0.445 4.795 4.350 0.001 0.000 0.266 130 E C -1.500 175.196 176.600 0.161 0.000 0.877 130 E CA -0.508 55.913 56.400 0.034 0.000 0.758 130 E CB 2.300 32.048 29.700 0.080 0.000 1.170 130 E HN 0.783 nan 8.360 nan 0.000 0.415 131 T N 2.444 117.111 114.554 0.189 0.000 2.925 131 T HA 0.310 4.660 4.350 0.001 0.000 0.285 131 T C -0.470 174.446 174.700 0.360 0.000 1.021 131 T CA -0.654 61.612 62.100 0.275 0.000 1.042 131 T CB 1.031 70.051 68.868 0.253 0.000 1.037 131 T HN 0.629 nan 8.240 nan 0.000 0.481 132 D N 1.967 122.528 120.400 0.269 0.000 2.478 132 D HA 0.469 5.110 4.640 0.001 0.000 0.269 132 D C -0.347 175.953 176.300 0.000 0.000 1.232 132 D CA -0.479 53.645 54.000 0.207 0.000 1.059 132 D CB 0.543 41.405 40.800 0.104 0.000 1.104 132 D HN 0.570 nan 8.370 nan 0.000 0.566 133 K N -1.851 118.417 120.400 -0.220 0.000 2.508 133 K HA 0.470 4.791 4.320 0.001 0.000 0.260 133 K C -1.356 175.115 176.600 -0.215 0.000 0.949 133 K CA -0.731 55.285 56.287 -0.451 0.000 0.834 133 K CB 1.956 33.771 32.500 -1.142 0.000 1.365 133 K HN 0.516 nan 8.250 nan 0.000 0.437 134 T N 1.370 115.826 114.554 -0.164 0.000 2.875 134 T HA 0.323 4.673 4.350 0.001 0.000 0.284 134 T C -0.707 173.948 174.700 -0.075 0.000 0.995 134 T CA -0.629 61.417 62.100 -0.091 0.000 1.060 134 T CB 1.372 70.201 68.868 -0.066 0.000 0.967 134 T HN 0.210 nan 8.240 nan 0.000 0.476 135 V N 3.147 123.033 119.914 -0.047 0.000 2.293 135 V HA 0.509 4.629 4.120 0.001 0.000 0.275 135 V C 1.006 177.075 176.094 -0.041 0.000 1.021 135 V CA -0.702 61.576 62.300 -0.037 0.000 0.815 135 V CB 0.805 32.616 31.823 -0.020 0.000 1.025 135 V HN 1.080 nan 8.190 nan 0.000 0.448 136 G N 4.174 112.945 108.800 -0.048 0.000 2.653 136 G HA2 0.471 4.431 3.960 0.001 0.000 0.265 136 G HA3 0.471 4.431 3.960 0.001 0.000 0.265 136 G C -0.032 174.840 174.900 -0.047 0.000 1.237 136 G CA -0.734 44.334 45.100 -0.054 0.000 0.946 136 G HN 0.609 nan 8.290 nan 0.000 0.522 137 I N 0.944 121.483 120.570 -0.051 0.000 2.533 137 I HA 0.192 4.362 4.170 0.001 0.000 0.284 137 I C 0.103 176.198 176.117 -0.037 0.000 1.109 137 I CA 0.579 61.853 61.300 -0.043 0.000 1.412 137 I CB 0.684 38.654 38.000 -0.048 0.000 1.396 137 I HN 0.377 nan 8.210 nan 0.000 0.543 138 D N 2.833 123.217 120.400 -0.027 0.000 2.809 138 D HA 0.115 4.756 4.640 0.001 0.000 0.336 138 D C -0.825 175.466 176.300 -0.015 0.000 1.367 138 D CA -0.295 53.692 54.000 -0.022 0.000 0.815 138 D CB 1.383 42.168 40.800 -0.024 0.000 1.381 138 D HN 0.496 nan 8.370 nan 0.000 0.471 139 T N -1.035 113.512 114.554 -0.013 0.000 2.903 139 T HA 0.193 4.544 4.350 0.001 0.000 0.314 139 T C 1.856 176.550 174.700 -0.011 0.000 1.078 139 T CA -0.248 61.846 62.100 -0.009 0.000 1.114 139 T CB 0.567 69.430 68.868 -0.008 0.000 0.987 139 T HN 0.163 nan 8.240 nan 0.000 0.548 140 V N 2.483 122.391 119.914 -0.009 0.000 2.324 140 V HA -0.207 3.913 4.120 0.001 0.000 0.250 140 V C 2.930 179.014 176.094 -0.016 0.000 1.060 140 V CA 2.220 64.511 62.300 -0.014 0.000 1.042 140 V CB -1.024 30.791 31.823 -0.014 0.000 0.650 140 V HN 0.980 nan 8.190 nan 0.000 0.450 141 E N 0.648 120.840 120.200 -0.013 0.000 2.058 141 E HA -0.247 4.103 4.350 0.001 0.000 0.194 141 E C 1.852 178.446 176.600 -0.010 0.000 0.997 141 E CA 1.571 57.964 56.400 -0.011 0.000 0.801 141 E CB -0.863 28.832 29.700 -0.008 0.000 0.746 141 E HN 0.617 nan 8.360 nan 0.000 0.450 142 N N 1.074 119.768 118.700 -0.010 0.000 2.244 142 N HA -0.074 4.667 4.740 0.001 0.000 0.183 142 N C 1.960 177.464 175.510 -0.011 0.000 1.016 142 N CA 0.753 53.798 53.050 -0.009 0.000 0.866 142 N CB -0.276 38.205 38.487 -0.011 0.000 0.980 142 N HN 0.226 nan 8.380 nan 0.000 0.430 143 R N 0.444 120.935 120.500 -0.015 0.000 2.073 143 R HA -0.005 4.335 4.340 0.001 0.000 0.234 143 R C 2.145 178.435 176.300 -0.018 0.000 1.134 143 R CA 0.820 56.909 56.100 -0.019 0.000 0.952 143 R CB -0.279 30.008 30.300 -0.022 0.000 0.850 143 R HN 0.006 nan 8.270 nan 0.000 0.433 144 V N 1.375 121.277 119.914 -0.020 0.000 2.515 144 V HA -0.239 3.882 4.120 0.001 0.000 0.250 144 V C 2.206 178.297 176.094 -0.006 0.000 1.058 144 V CA 1.648 63.935 62.300 -0.022 0.000 1.064 144 V CB -0.371 31.435 31.823 -0.027 0.000 0.675 144 V HN 0.212 nan 8.190 nan 0.000 0.461 145 K N 1.027 121.426 120.400 -0.001 0.000 2.025 145 K HA -0.167 4.153 4.320 0.001 0.000 0.207 145 K C 1.974 178.585 176.600 0.020 0.000 1.049 145 K CA 1.747 58.040 56.287 0.010 0.000 0.933 145 K CB -0.404 32.100 32.500 0.007 0.000 0.714 145 K HN 0.567 nan 8.250 nan 0.000 0.438 146 E N -0.041 120.165 120.200 0.010 0.000 2.058 146 E HA -0.211 4.139 4.350 0.001 0.000 0.194 146 E C 2.011 178.630 176.600 0.031 0.000 0.997 146 E CA 1.297 57.703 56.400 0.011 0.000 0.801 146 E CB -0.307 29.389 29.700 -0.008 0.000 0.746 146 E HN 0.441 nan 8.360 nan 0.000 0.450 147 A N 1.864 124.703 122.820 0.031 0.000 1.883 147 A HA -0.262 4.059 4.320 0.001 0.000 0.217 147 A C 2.003 179.656 177.584 0.115 0.000 1.186 147 A CA 1.784 53.858 52.037 0.062 0.000 0.624 147 A CB -0.402 18.612 19.000 0.024 0.000 0.822 147 A HN 0.071 nan 8.150 nan 0.000 0.444 148 K N -0.393 120.055 120.400 0.081 0.000 2.063 148 K HA -0.190 4.131 4.320 0.001 0.000 0.208 148 K C 2.258 178.961 176.600 0.171 0.000 1.048 148 K CA 1.685 58.044 56.287 0.120 0.000 0.928 148 K CB -0.183 32.357 32.500 0.067 0.000 0.713 148 K HN 0.545 nan 8.250 nan 0.000 0.442 149 K N 1.424 121.894 120.400 0.117 0.000 2.026 149 K HA -0.127 4.193 4.320 0.001 0.000 0.208 149 K C 2.090 178.779 176.600 0.149 0.000 1.048 149 K CA 1.253 57.606 56.287 0.110 0.000 0.929 149 K CB -0.086 32.456 32.500 0.069 0.000 0.713 149 K HN 0.051 nan 8.250 nan 0.000 0.439 150 I N 0.562 121.220 120.570 0.146 0.000 2.208 150 I HA -0.276 3.894 4.170 0.001 0.000 0.245 150 I C 2.302 178.613 176.117 0.324 0.000 1.097 150 I CA 1.185 62.592 61.300 0.178 0.000 1.363 150 I CB -0.305 37.727 38.000 0.054 0.000 1.051 150 I HN 0.183 nan 8.210 nan 0.000 0.413 151 F N 1.690 121.725 119.950 0.141 0.000 2.134 151 F HA -0.257 4.270 4.527 0.000 0.000 0.299 151 F C 2.559 178.426 175.800 0.110 0.000 1.097 151 F CA 2.039 60.119 58.000 0.134 0.000 1.264 151 F CB -0.303 38.754 39.000 0.095 0.000 1.001 151 F HN 0.065 nan 8.300 nan 0.000 0.479 152 E N 0.092 120.395 120.200 0.173 0.000 2.204 152 E HA -0.225 4.126 4.350 0.001 0.000 0.195 152 E C 1.685 178.284 176.600 -0.001 0.000 0.990 152 E CA 1.316 57.749 56.400 0.054 0.000 0.821 152 E CB -0.207 29.556 29.700 0.104 0.000 0.750 152 E HN 0.584 nan 8.360 nan 0.000 0.477 153 E N -1.095 119.150 120.200 0.075 0.000 2.511 153 E HA -0.005 4.346 4.350 0.001 0.000 0.196 153 E C 1.015 177.557 176.600 -0.096 0.000 1.066 153 E CA 0.361 56.800 56.400 0.065 0.000 0.871 153 E CB 0.282 30.138 29.700 0.259 0.000 0.863 153 E HN 0.487 nan 8.360 nan 0.000 0.520 154 G N 0.852 109.557 108.800 -0.158 0.000 2.176 154 G HA2 -0.259 3.701 3.960 0.001 0.000 0.232 154 G HA3 -0.259 3.701 3.960 0.001 0.000 0.232 154 G C -0.004 174.708 174.900 -0.313 0.000 0.986 154 G CA -0.488 44.435 45.100 -0.294 0.000 0.643 154 G HN 0.179 nan 8.290 nan 0.000 0.522 155 F N 1.102 120.990 119.950 -0.104 0.000 2.543 155 F HA 0.514 5.041 4.527 0.000 0.000 0.375 155 F C 1.681 177.468 175.800 -0.022 0.000 1.075 155 F CA -0.090 57.893 58.000 -0.030 0.000 1.225 155 F CB 0.829 39.846 39.000 0.028 0.000 1.099 155 F HN -0.128 nan 8.300 nan 0.000 0.561 156 R N 1.972 122.557 120.500 0.142 0.000 2.437 156 R HA 0.265 4.605 4.340 0.001 0.000 0.257 156 R C -0.972 175.399 176.300 0.117 0.000 0.927 156 R CA 0.128 56.298 56.100 0.116 0.000 1.078 156 R CB 0.406 30.729 30.300 0.039 0.000 1.161 156 R HN 0.317 nan 8.270 nan 0.000 0.529 157 V N 2.134 122.149 119.914 0.169 0.000 2.483 157 V HA 0.499 4.620 4.120 0.001 0.000 0.297 157 V C -0.208 175.957 176.094 0.119 0.000 1.027 157 V CA -0.692 61.673 62.300 0.108 0.000 0.855 157 V CB 2.575 34.516 31.823 0.196 0.000 0.995 157 V HN -0.030 nan 8.190 nan 0.000 0.424 158 I N 4.320 124.929 120.570 0.066 0.000 2.466 158 I HA 0.470 4.641 4.170 0.001 0.000 0.289 158 I C -0.207 175.962 176.117 0.087 0.000 1.026 158 I CA -0.658 60.708 61.300 0.110 0.000 1.078 158 I CB 2.064 40.194 38.000 0.218 0.000 1.249 158 I HN 0.507 nan 8.210 nan 0.000 0.429 159 K N 7.479 127.893 120.400 0.023 0.000 2.248 159 K HA 0.577 4.898 4.320 0.001 0.000 0.281 159 K C -1.072 175.528 176.600 -0.000 0.000 1.054 159 K CA -0.414 55.871 56.287 -0.003 0.000 0.903 159 K CB 0.901 33.383 32.500 -0.030 0.000 1.077 159 K HN 0.561 nan 8.250 nan 0.000 0.474 160 I N 5.002 125.574 120.570 0.005 0.000 2.330 160 I HA 0.225 4.396 4.170 0.001 0.000 0.289 160 I C -0.108 175.994 176.117 -0.025 0.000 1.001 160 I CA -0.779 60.516 61.300 -0.008 0.000 1.193 160 I CB 1.561 39.557 38.000 -0.007 0.000 1.345 160 I HN 0.405 nan 8.210 nan 0.000 0.461 161 K N 6.055 126.430 120.400 -0.041 0.000 2.234 161 K HA 0.584 4.904 4.320 0.001 0.000 0.282 161 K C -0.309 176.246 176.600 -0.075 0.000 1.039 161 K CA -0.374 55.874 56.287 -0.065 0.000 0.928 161 K CB 1.771 34.230 32.500 -0.069 0.000 1.039 161 K HN 0.530 nan 8.250 nan 0.000 0.470 162 V N -1.852 117.985 119.914 -0.128 0.000 3.069 162 V HA 0.847 4.967 4.120 0.001 0.000 0.312 162 V C 0.475 176.388 176.094 -0.301 0.000 1.369 162 V CA 0.028 62.234 62.300 -0.158 0.000 1.047 162 V CB 1.228 32.953 31.823 -0.164 0.000 1.098 162 V HN 0.844 nan 8.190 nan 0.000 0.473 163 G N -0.645 107.900 108.800 -0.425 0.000 2.284 163 G HA2 -0.159 3.802 3.960 0.001 0.000 0.201 163 G HA3 -0.159 3.802 3.960 0.001 0.000 0.201 163 G C 0.401 175.111 174.900 -0.317 0.000 0.998 163 G CA 0.494 45.172 45.100 -0.702 0.000 0.651 163 G HN 0.859 nan 8.290 nan 0.000 0.489 164 E N -0.241 119.888 120.200 -0.118 0.000 2.364 164 E HA 0.135 4.485 4.350 0.001 0.000 0.196 164 E C 0.445 177.075 176.600 0.050 0.000 0.990 164 E CA 0.128 56.510 56.400 -0.030 0.000 0.886 164 E CB 0.407 30.087 29.700 -0.034 0.000 0.866 164 E HN 0.242 nan 8.360 nan 0.000 0.493 165 N N 0.896 119.657 118.700 0.103 0.000 2.664 165 N HA 0.006 4.747 4.740 0.001 0.000 0.268 165 N C 0.164 175.789 175.510 0.192 0.000 1.222 165 N CA -0.059 53.066 53.050 0.126 0.000 0.805 165 N CB 1.329 39.859 38.487 0.072 0.000 1.399 165 N HN 0.006 nan 8.380 nan 0.000 0.547 166 L N 4.523 125.888 121.223 0.238 0.000 1.997 166 L HA -0.150 4.190 4.340 0.001 0.000 0.216 166 L C 2.269 179.229 176.870 0.150 0.000 1.074 166 L CA 2.149 57.103 54.840 0.190 0.000 0.763 166 L CB -0.430 41.644 42.059 0.025 0.000 0.890 166 L HN 0.621 nan 8.230 nan 0.000 0.434 167 K N -0.684 119.770 120.400 0.090 0.000 2.009 167 K HA -0.233 4.087 4.320 0.001 0.000 0.210 167 K C 2.039 178.679 176.600 0.067 0.000 1.049 167 K CA 2.090 58.413 56.287 0.060 0.000 0.929 167 K CB -0.227 32.295 32.500 0.037 0.000 0.714 167 K HN 0.533 nan 8.250 nan 0.000 0.440 168 E N 0.205 120.448 120.200 0.073 0.000 2.150 168 E HA -0.166 4.184 4.350 0.001 0.000 0.193 168 E C 1.692 178.345 176.600 0.087 0.000 0.985 168 E CA 1.184 57.620 56.400 0.061 0.000 0.814 168 E CB 0.048 29.777 29.700 0.049 0.000 0.752 168 E HN 0.374 nan 8.360 nan 0.000 0.466 169 D N 0.670 121.163 120.400 0.155 0.000 2.117 169 D HA -0.132 4.509 4.640 0.001 0.000 0.198 169 D C 2.020 178.484 176.300 0.274 0.000 0.982 169 D CA 0.842 54.982 54.000 0.233 0.000 0.828 169 D CB -0.156 40.849 40.800 0.343 0.000 0.967 169 D HN 0.212 nan 8.370 nan 0.000 0.464 170 I N 1.080 121.784 120.570 0.223 0.000 2.226 170 I HA -0.236 3.935 4.170 0.001 0.000 0.245 170 I C 2.536 178.638 176.117 -0.024 0.000 1.100 170 I CA 1.077 62.391 61.300 0.023 0.000 1.374 170 I CB -0.202 37.771 38.000 -0.044 0.000 1.057 170 I HN 0.001 nan 8.210 nan 0.000 0.413 171 E N 1.190 121.392 120.200 0.004 0.000 2.051 171 E HA -0.260 4.090 4.350 0.001 0.000 0.192 171 E C 2.290 178.873 176.600 -0.029 0.000 0.991 171 E CA 1.403 57.791 56.400 -0.020 0.000 0.799 171 E CB -0.039 29.658 29.700 -0.004 0.000 0.748 171 E HN 0.487 nan 8.360 nan 0.000 0.449 172 A N 0.468 123.286 122.820 -0.002 0.000 1.902 172 A HA -0.151 4.169 4.320 0.001 0.000 0.217 172 A C 2.406 179.954 177.584 -0.060 0.000 1.181 172 A CA 1.514 53.540 52.037 -0.018 0.000 0.623 172 A CB -0.689 18.318 19.000 0.011 0.000 0.818 172 A HN 0.231 nan 8.150 nan 0.000 0.443 173 V N -0.020 119.860 119.914 -0.057 0.000 2.295 173 V HA -0.277 3.843 4.120 0.001 0.000 0.246 173 V C 2.537 178.493 176.094 -0.230 0.000 1.049 173 V CA 2.348 64.555 62.300 -0.155 0.000 1.024 173 V CB -0.710 31.029 31.823 -0.141 0.000 0.648 173 V HN 0.784 nan 8.190 nan 0.000 0.447 174 E N -0.148 119.949 120.200 -0.172 0.000 2.051 174 E HA -0.248 4.102 4.350 0.001 0.000 0.192 174 E C 2.255 178.766 176.600 -0.147 0.000 0.991 174 E CA 1.359 57.661 56.400 -0.164 0.000 0.799 174 E CB -0.020 29.608 29.700 -0.120 0.000 0.748 174 E HN 0.541 nan 8.360 nan 0.000 0.449 175 E N 0.567 120.698 120.200 -0.115 0.000 2.077 175 E HA -0.181 4.169 4.350 0.001 0.000 0.193 175 E C 2.241 178.771 176.600 -0.116 0.000 0.989 175 E CA 0.918 57.261 56.400 -0.096 0.000 0.800 175 E CB -0.263 29.396 29.700 -0.067 0.000 0.746 175 E HN 0.465 nan 8.360 nan 0.000 0.452 176 I N 0.970 121.454 120.570 -0.144 0.000 2.226 176 I HA -0.251 3.919 4.170 0.001 0.000 0.245 176 I C 2.446 178.439 176.117 -0.207 0.000 1.100 176 I CA 1.019 62.225 61.300 -0.157 0.000 1.374 176 I CB -0.336 37.560 38.000 -0.173 0.000 1.057 176 I HN -0.002 nan 8.210 nan 0.000 0.413 177 A N 0.851 123.485 122.820 -0.311 0.000 1.933 177 A HA -0.227 4.093 4.320 0.001 0.000 0.218 177 A C 2.298 179.804 177.584 -0.129 0.000 1.175 177 A CA 1.596 53.462 52.037 -0.285 0.000 0.628 177 A CB -0.450 18.347 19.000 -0.339 0.000 0.814 177 A HN 0.321 nan 8.150 nan 0.000 0.444 178 K N -0.399 119.923 120.400 -0.131 0.000 2.103 178 K HA -0.112 4.209 4.320 0.001 0.000 0.207 178 K C 1.514 178.043 176.600 -0.119 0.000 1.048 178 K CA 1.695 57.921 56.287 -0.102 0.000 0.930 178 K CB -0.313 32.136 32.500 -0.086 0.000 0.716 178 K HN 0.571 nan 8.250 nan 0.000 0.444 179 V N -1.568 118.259 119.914 -0.145 0.000 3.542 179 V HA 0.120 4.240 4.120 0.001 0.000 0.296 179 V C 0.607 176.467 176.094 -0.390 0.000 1.364 179 V CA 0.552 62.742 62.300 -0.184 0.000 1.118 179 V CB 0.020 31.774 31.823 -0.114 0.000 0.972 179 V HN 0.228 nan 8.190 nan 0.000 0.430 180 T N -2.149 112.138 114.554 -0.444 0.000 3.571 180 T HA 0.393 4.744 4.350 0.001 0.000 0.292 180 T C 0.283 174.638 174.700 -0.575 0.000 0.994 180 T CA -0.525 61.027 62.100 -0.913 0.000 0.996 180 T CB -0.328 68.340 68.868 -0.333 0.000 1.185 180 T HN 0.467 nan 8.240 nan 0.000 0.482 181 R N 1.008 121.293 120.500 -0.359 0.000 2.504 181 R HA 0.382 4.723 4.340 0.001 0.000 0.291 181 R C 1.483 177.815 176.300 0.052 0.000 0.974 181 R CA 1.385 57.435 56.100 -0.083 0.000 1.077 181 R CB -0.145 30.131 30.300 -0.040 0.000 0.926 181 R HN 0.700 nan 8.270 nan 0.000 0.407 182 G N 0.818 109.670 108.800 0.088 0.000 2.218 182 G HA2 -0.228 3.732 3.960 0.001 0.000 0.216 182 G HA3 -0.228 3.732 3.960 0.001 0.000 0.216 182 G C 0.068 175.038 174.900 0.118 0.000 0.994 182 G CA -0.186 44.999 45.100 0.141 0.000 0.637 182 G HN 0.853 nan 8.290 nan 0.000 0.505 183 A N 0.233 123.089 122.820 0.060 0.000 2.282 183 A HA 0.793 5.113 4.320 0.001 0.000 0.319 183 A C 0.261 177.491 177.584 -0.590 0.000 1.121 183 A CA -0.172 51.799 52.037 -0.110 0.000 0.836 183 A CB 0.807 19.825 19.000 0.030 0.000 1.146 183 A HN 0.292 nan 8.150 nan 0.000 0.494 184 K N 0.012 120.118 120.400 -0.489 0.000 2.118 184 K HA 0.553 4.874 4.320 0.001 0.000 0.254 184 K C -1.716 174.444 176.600 -0.734 0.000 0.961 184 K CA -0.171 55.788 56.287 -0.547 0.000 0.876 184 K CB 1.278 33.697 32.500 -0.135 0.000 1.077 184 K HN 0.634 nan 8.250 nan 0.000 0.440 185 Y N 0.867 121.090 120.300 -0.129 0.000 2.409 185 Y HA 0.469 5.019 4.550 0.001 0.000 0.343 185 Y C -0.104 175.644 175.900 -0.253 0.000 0.973 185 Y CA -0.896 57.106 58.100 -0.165 0.000 1.064 185 Y CB 1.222 39.592 38.460 -0.149 0.000 1.207 185 Y HN 0.265 nan 8.280 nan 0.000 0.452 186 I N 3.508 124.039 120.570 -0.065 0.000 2.418 186 I HA 0.448 4.618 4.170 0.001 0.000 0.287 186 I C -1.073 175.023 176.117 -0.034 0.000 1.008 186 I CA -0.960 60.253 61.300 -0.144 0.000 1.104 186 I CB 1.584 39.453 38.000 -0.218 0.000 1.264 186 I HN 0.277 nan 8.210 nan 0.000 0.438 187 V N 4.973 124.893 119.914 0.010 0.000 2.398 187 V HA 0.331 4.452 4.120 0.001 0.000 0.286 187 V C -0.490 175.650 176.094 0.077 0.000 1.026 187 V CA -0.458 61.879 62.300 0.062 0.000 0.868 187 V CB 1.832 33.736 31.823 0.135 0.000 0.982 187 V HN 0.603 nan 8.190 nan 0.000 0.443 188 D N 3.736 124.134 120.400 -0.004 0.000 2.453 188 D HA 0.526 5.166 4.640 0.001 0.000 0.238 188 D C 0.519 176.749 176.300 -0.117 0.000 1.088 188 D CA -0.338 53.635 54.000 -0.045 0.000 0.854 188 D CB 2.111 42.876 40.800 -0.060 0.000 1.076 188 D HN 0.567 nan 8.370 nan 0.000 0.533 189 A N 3.668 126.391 122.820 -0.162 0.000 2.251 189 A HA 0.047 4.367 4.320 0.001 0.000 0.209 189 A C 0.821 178.210 177.584 -0.325 0.000 1.187 189 A CA -0.085 51.738 52.037 -0.357 0.000 0.823 189 A CB -0.589 18.118 19.000 -0.488 0.000 0.846 189 A HN 0.757 nan 8.150 nan 0.000 0.486 190 N N -0.863 117.716 118.700 -0.201 0.000 2.707 190 N HA -0.260 4.480 4.740 0.001 0.000 0.253 190 N C 0.316 175.730 175.510 -0.160 0.000 0.998 190 N CA 1.024 53.980 53.050 -0.157 0.000 0.751 190 N CB -1.492 36.914 38.487 -0.135 0.000 0.920 190 N HN 0.658 nan 8.380 nan 0.000 0.539 191 M N -4.677 114.827 119.600 -0.160 0.000 2.899 191 M HA -0.253 4.228 4.480 0.001 0.000 0.195 191 M C 1.369 177.589 176.300 -0.133 0.000 0.603 191 M CA 1.291 56.518 55.300 -0.122 0.000 0.712 191 M CB -1.936 30.611 32.600 -0.087 0.000 2.569 191 M HN 0.460 nan 8.290 nan 0.000 0.406 192 G N -0.861 107.795 108.800 -0.240 0.000 2.623 192 G HA2 0.086 4.046 3.960 0.001 0.000 0.214 192 G HA3 0.086 4.046 3.960 0.001 0.000 0.214 192 G C 0.113 174.944 174.900 -0.116 0.000 1.138 192 G CA 0.356 45.315 45.100 -0.235 0.000 0.794 192 G HN 0.419 nan 8.290 nan 0.000 0.535 193 Y N 1.089 121.371 120.300 -0.029 0.000 2.376 193 Y HA 0.472 5.022 4.550 0.000 0.000 0.325 193 Y C 1.143 177.048 175.900 0.009 0.000 1.199 193 Y CA -1.766 56.334 58.100 0.001 0.000 1.206 193 Y CB 0.775 39.251 38.460 0.026 0.000 1.229 193 Y HN -0.015 nan 8.280 nan 0.000 0.480 194 T N -1.925 112.751 114.554 0.205 0.000 2.788 194 T HA 0.158 4.508 4.350 0.001 0.000 0.280 194 T C 0.873 175.646 174.700 0.122 0.000 0.984 194 T CA -0.590 61.573 62.100 0.105 0.000 0.972 194 T CB 0.733 69.637 68.868 0.060 0.000 1.039 194 T HN 0.681 nan 8.240 nan 0.000 0.530 195 Q N 0.082 119.928 119.800 0.078 0.000 2.061 195 Q HA -0.126 4.215 4.340 0.001 0.000 0.204 195 Q C 2.264 178.385 176.000 0.201 0.000 0.984 195 Q CA 1.174 57.061 55.803 0.139 0.000 0.846 195 Q CB -0.135 28.599 28.738 -0.007 0.000 0.902 195 Q HN 0.487 nan 8.270 nan 0.000 0.421 196 K N 1.101 121.566 120.400 0.108 0.000 2.097 196 K HA -0.126 4.195 4.320 0.001 0.000 0.205 196 K C 1.831 178.476 176.600 0.074 0.000 1.050 196 K CA 1.212 57.567 56.287 0.113 0.000 0.938 196 K CB -0.123 32.404 32.500 0.045 0.000 0.718 196 K HN 0.370 nan 8.250 nan 0.000 0.442 197 E N 0.543 120.764 120.200 0.035 0.000 2.106 197 E HA -0.108 4.242 4.350 0.001 0.000 0.192 197 E C 2.022 178.535 176.600 -0.145 0.000 0.984 197 E CA 0.959 57.308 56.400 -0.085 0.000 0.806 197 E CB -0.101 29.535 29.700 -0.106 0.000 0.750 197 E HN 0.270 nan 8.360 nan 0.000 0.458 198 A N 1.024 123.881 122.820 0.063 0.000 1.902 198 A HA -0.142 4.178 4.320 0.001 0.000 0.217 198 A C 2.494 180.301 177.584 0.371 0.000 1.181 198 A CA 1.142 53.346 52.037 0.279 0.000 0.623 198 A CB -0.601 18.587 19.000 0.312 0.000 0.818 198 A HN 0.110 nan 8.150 nan 0.000 0.443 199 V N -0.012 120.057 119.914 0.258 0.000 2.307 199 V HA -0.210 3.910 4.120 0.001 0.000 0.245 199 V C 2.619 178.779 176.094 0.110 0.000 1.045 199 V CA 2.335 64.754 62.300 0.198 0.000 1.024 199 V CB -0.660 31.235 31.823 0.122 0.000 0.651 199 V HN 0.704 nan 8.190 nan 0.000 0.449 200 E N 0.389 120.626 120.200 0.062 0.000 2.085 200 E HA -0.269 4.081 4.350 0.001 0.000 0.194 200 E C 1.916 178.526 176.600 0.017 0.000 0.994 200 E CA 1.784 58.190 56.400 0.011 0.000 0.801 200 E CB -0.564 29.127 29.700 -0.016 0.000 0.743 200 E HN 0.524 nan 8.360 nan 0.000 0.453 201 F N 0.712 120.593 119.950 -0.115 0.000 2.065 201 F HA -0.216 4.311 4.527 0.000 0.000 0.298 201 F C 2.123 177.894 175.800 -0.049 0.000 1.112 201 F CA 2.265 60.195 58.000 -0.117 0.000 1.212 201 F CB -0.850 38.051 39.000 -0.166 0.000 0.975 201 F HN 0.112 nan 8.300 nan 0.000 0.476 202 A N 0.543 123.408 122.820 0.075 0.000 1.908 202 A HA -0.208 4.112 4.320 0.001 0.000 0.218 202 A C 2.314 179.881 177.584 -0.028 0.000 1.181 202 A CA 1.896 53.959 52.037 0.042 0.000 0.627 202 A CB -0.805 18.288 19.000 0.156 0.000 0.818 202 A HN 0.501 nan 8.150 nan 0.000 0.445 203 R N -0.633 119.828 120.500 -0.064 0.000 2.081 203 R HA -0.074 4.267 4.340 0.001 0.000 0.235 203 R C 2.498 178.788 176.300 -0.017 0.000 1.131 203 R CA 1.224 57.284 56.100 -0.066 0.000 0.960 203 R CB -0.456 29.802 30.300 -0.071 0.000 0.856 203 R HN 0.526 nan 8.270 nan 0.000 0.436 204 A N 0.546 123.315 122.820 -0.085 0.000 1.877 204 A HA -0.109 4.211 4.320 0.001 0.000 0.216 204 A C 2.329 179.839 177.584 -0.123 0.000 1.186 204 A CA 1.379 53.353 52.037 -0.105 0.000 0.620 204 A CB -0.531 18.381 19.000 -0.146 0.000 0.822 204 A HN 0.121 nan 8.150 nan 0.000 0.443 205 V N -1.425 118.357 119.914 -0.221 0.000 2.407 205 V HA -0.263 3.857 4.120 0.001 0.000 0.248 205 V C 2.331 178.463 176.094 0.063 0.000 1.055 205 V CA 2.032 64.218 62.300 -0.191 0.000 1.049 205 V CB -1.012 30.567 31.823 -0.407 0.000 0.662 205 V HN 0.706 nan 8.190 nan 0.000 0.455 206 Y N 0.899 121.246 120.300 0.079 0.000 2.145 206 Y HA -0.222 4.329 4.550 0.001 0.000 0.286 206 Y C 2.687 178.588 175.900 0.002 0.000 1.145 206 Y CA 1.731 59.892 58.100 0.103 0.000 1.148 206 Y CB -0.145 38.227 38.460 -0.147 0.000 0.981 206 Y HN 0.167 nan 8.280 nan 0.000 0.507 207 Q N 0.448 120.297 119.800 0.082 0.000 2.297 207 Q HA -0.152 4.189 4.340 0.001 0.000 0.208 207 Q C 1.575 177.524 176.000 -0.085 0.000 0.981 207 Q CA 1.153 56.950 55.803 -0.011 0.000 0.876 207 Q CB -0.159 28.591 28.738 0.020 0.000 0.921 207 Q HN 0.451 nan 8.270 nan 0.000 0.446 208 K N -0.728 119.619 120.400 -0.089 0.000 2.487 208 K HA 0.076 4.396 4.320 0.001 0.000 0.192 208 K C 0.897 177.428 176.600 -0.115 0.000 1.027 208 K CA 0.640 56.868 56.287 -0.097 0.000 1.054 208 K CB 0.361 32.798 32.500 -0.105 0.000 0.824 208 K HN 0.326 nan 8.250 nan 0.000 0.510 209 G N 1.948 110.648 108.800 -0.167 0.000 2.143 209 G HA2 -0.257 3.703 3.960 0.001 0.000 0.248 209 G HA3 -0.257 3.703 3.960 0.001 0.000 0.248 209 G C 0.119 174.956 174.900 -0.105 0.000 0.991 209 G CA 0.012 45.005 45.100 -0.177 0.000 0.689 209 G HN 0.288 nan 8.290 nan 0.000 0.522 210 I N 0.496 121.021 120.570 -0.075 0.000 2.385 210 I HA 0.426 4.597 4.170 0.001 0.000 0.294 210 I C -0.131 175.994 176.117 0.012 0.000 0.988 210 I CA -0.727 60.546 61.300 -0.045 0.000 1.265 210 I CB 1.539 39.460 38.000 -0.132 0.000 1.388 210 I HN 0.085 nan 8.210 nan 0.000 0.480 211 D N 6.477 126.888 120.400 0.018 0.000 2.217 211 D HA 0.506 5.147 4.640 0.001 0.000 0.243 211 D C -0.848 175.299 176.300 -0.254 0.000 1.054 211 D CA -0.259 53.736 54.000 -0.009 0.000 0.838 211 D CB 1.203 42.069 40.800 0.110 0.000 1.162 211 D HN 0.264 nan 8.370 nan 0.000 0.472 212 I N 3.567 123.653 120.570 -0.807 0.000 2.362 212 I HA 0.340 4.510 4.170 0.001 0.000 0.289 212 I C 1.129 177.083 176.117 -0.272 0.000 0.994 212 I CA -0.732 60.198 61.300 -0.617 0.000 1.158 212 I CB 1.939 39.347 38.000 -0.987 0.000 1.315 212 I HN 0.563 nan 8.210 nan 0.000 0.451 213 A N 6.255 128.961 122.820 -0.190 0.000 1.898 213 A HA 0.093 4.413 4.320 0.001 0.000 0.216 213 A C 0.805 178.277 177.584 -0.187 0.000 1.181 213 A CA 1.149 53.094 52.037 -0.154 0.000 0.620 213 A CB 0.134 18.884 19.000 -0.417 0.000 0.819 213 A HN 0.454 nan 8.150 nan 0.000 0.442 214 V N -0.951 118.789 119.914 -0.290 0.000 2.668 214 V HA 0.309 4.429 4.120 0.001 0.000 0.304 214 V C -1.469 174.613 176.094 -0.021 0.000 1.071 214 V CA -0.693 61.451 62.300 -0.260 0.000 0.894 214 V CB 1.620 33.125 31.823 -0.530 0.000 1.008 214 V HN 0.317 nan 8.190 nan 0.000 0.425 215 Y N 3.830 124.109 120.300 -0.035 0.000 2.491 215 Y HA 0.487 5.037 4.550 0.001 0.000 0.334 215 Y C 0.215 176.130 175.900 0.024 0.000 0.969 215 Y CA -1.332 56.801 58.100 0.055 0.000 1.241 215 Y CB 0.993 39.579 38.460 0.209 0.000 1.105 215 Y HN 0.809 nan 8.280 nan 0.000 0.503 216 E N 4.078 124.329 120.200 0.085 0.000 2.229 216 E HA 0.129 4.480 4.350 0.001 0.000 0.283 216 E C -0.273 176.247 176.600 -0.133 0.000 1.030 216 E CA -0.572 55.800 56.400 -0.047 0.000 0.836 216 E CB 0.678 30.356 29.700 -0.037 0.000 1.068 216 E HN 0.643 nan 8.360 nan 0.000 0.401 217 Q N 4.223 123.944 119.800 -0.131 0.000 2.394 217 Q HA -0.174 4.166 4.340 0.001 0.000 0.369 217 Q C -1.918 173.976 176.000 -0.177 0.000 1.312 217 Q CA 0.556 56.281 55.803 -0.130 0.000 1.155 217 Q CB 0.000 28.688 28.738 -0.083 0.000 1.311 217 Q HN 0.445 nan 8.270 nan 0.000 0.315 218 P HA -0.072 nan 4.420 nan 0.000 0.225 218 P C 0.354 177.618 177.300 -0.060 0.000 1.156 218 P CA 1.339 64.328 63.100 -0.186 0.000 0.787 218 P CB 0.127 31.658 31.700 -0.282 0.000 0.802 219 V N -3.679 116.206 119.914 -0.048 0.000 3.103 219 V HA 0.530 4.651 4.120 0.001 0.000 0.318 219 V C 0.426 176.502 176.094 -0.030 0.000 1.114 219 V CA -1.778 60.516 62.300 -0.009 0.000 1.020 219 V CB 1.293 33.130 31.823 0.024 0.000 1.085 219 V HN -0.215 nan 8.190 nan 0.000 0.446 220 R N 0.759 121.247 120.500 -0.022 0.000 2.758 220 R HA 0.071 4.411 4.340 0.001 0.000 0.263 220 R C 1.892 178.176 176.300 -0.026 0.000 1.010 220 R CA 0.637 56.719 56.100 -0.030 0.000 1.114 220 R CB 0.367 30.652 30.300 -0.025 0.000 0.985 220 R HN 0.925 nan 8.270 nan 0.000 0.439 221 R N 1.430 121.911 120.500 -0.032 0.000 2.127 221 R HA -0.147 4.194 4.340 0.001 0.000 0.238 221 R C 0.613 176.904 176.300 -0.016 0.000 1.134 221 R CA 1.307 57.392 56.100 -0.025 0.000 0.975 221 R CB -0.013 30.268 30.300 -0.032 0.000 0.865 221 R HN 0.536 nan 8.270 nan 0.000 0.447 222 E N 1.048 121.237 120.200 -0.018 0.000 2.371 222 E HA -0.065 4.285 4.350 0.001 0.000 0.194 222 E C -0.187 176.409 176.600 -0.006 0.000 1.012 222 E CA 0.496 56.889 56.400 -0.013 0.000 0.860 222 E CB -0.128 29.562 29.700 -0.018 0.000 0.811 222 E HN 0.324 nan 8.360 nan 0.000 0.502 223 D N 1.220 121.618 120.400 -0.005 0.000 2.608 223 D HA 0.016 4.657 4.640 0.001 0.000 0.224 223 D C 1.085 177.395 176.300 0.017 0.000 1.123 223 D CA -0.084 53.918 54.000 0.003 0.000 1.030 223 D CB -0.180 40.621 40.800 0.001 0.000 1.093 223 D HN -0.126 nan 8.370 nan 0.000 0.497 224 I N 1.267 121.848 120.570 0.018 0.000 2.315 224 I HA -0.145 4.025 4.170 0.001 0.000 0.248 224 I C 2.017 178.162 176.117 0.046 0.000 1.117 224 I CA 0.794 62.112 61.300 0.030 0.000 1.404 224 I CB -0.547 37.469 38.000 0.026 0.000 1.071 224 I HN 0.335 nan 8.210 nan 0.000 0.419 225 E N 0.989 121.212 120.200 0.039 0.000 2.153 225 E HA -0.120 4.230 4.350 0.001 0.000 0.194 225 E C 2.306 178.966 176.600 0.100 0.000 0.988 225 E CA 1.197 57.631 56.400 0.057 0.000 0.811 225 E CB -0.452 29.265 29.700 0.027 0.000 0.746 225 E HN 0.515 nan 8.360 nan 0.000 0.466 226 G N 1.138 109.982 108.800 0.074 0.000 2.421 226 G HA2 -0.219 3.741 3.960 0.001 0.000 0.216 226 G HA3 -0.219 3.741 3.960 0.001 0.000 0.216 226 G C 1.763 176.763 174.900 0.166 0.000 1.171 226 G CA 0.512 45.678 45.100 0.110 0.000 0.775 226 G HN 0.193 nan 8.290 nan 0.000 0.543 227 L N 0.144 121.428 121.223 0.102 0.000 2.042 227 L HA -0.115 4.226 4.340 0.001 0.000 0.210 227 L C 2.853 179.796 176.870 0.123 0.000 1.076 227 L CA 1.779 56.671 54.840 0.086 0.000 0.749 227 L CB -0.304 41.787 42.059 0.053 0.000 0.893 227 L HN 0.245 nan 8.230 nan 0.000 0.432 228 K N -0.297 120.182 120.400 0.132 0.000 2.097 228 K HA -0.227 4.094 4.320 0.001 0.000 0.205 228 K C 2.186 178.900 176.600 0.189 0.000 1.050 228 K CA 1.376 57.745 56.287 0.136 0.000 0.938 228 K CB -0.154 32.410 32.500 0.107 0.000 0.718 228 K HN 0.098 nan 8.250 nan 0.000 0.442 229 F N 1.008 121.011 119.950 0.088 0.000 2.134 229 F HA -0.192 4.335 4.527 0.000 0.000 0.299 229 F C 1.744 177.676 175.800 0.221 0.000 1.097 229 F CA 1.247 59.328 58.000 0.135 0.000 1.264 229 F CB -0.190 38.884 39.000 0.123 0.000 1.001 229 F HN -0.208 nan 8.300 nan 0.000 0.479 230 V N 1.101 121.190 119.914 0.292 0.000 2.427 230 V HA -0.273 3.848 4.120 0.001 0.000 0.248 230 V C 2.572 178.744 176.094 0.130 0.000 1.051 230 V CA 2.128 64.555 62.300 0.210 0.000 1.048 230 V CB -0.851 31.084 31.823 0.187 0.000 0.666 230 V HN 0.333 nan 8.190 nan 0.000 0.456 231 R N -0.504 120.066 120.500 0.117 0.000 2.091 231 R HA -0.228 4.112 4.340 0.001 0.000 0.238 231 R C 2.278 178.595 176.300 0.029 0.000 1.136 231 R CA 2.150 58.305 56.100 0.092 0.000 0.959 231 R CB -0.422 29.939 30.300 0.103 0.000 0.856 231 R HN 0.469 nan 8.270 nan 0.000 0.437 232 F N 0.691 120.550 119.950 -0.153 0.000 2.134 232 F HA -0.202 4.324 4.527 -0.001 0.000 0.299 232 F C 2.176 177.753 175.800 -0.371 0.000 1.097 232 F CA 1.716 59.540 58.000 -0.293 0.000 1.264 232 F CB -0.112 38.621 39.000 -0.445 0.000 1.001 232 F HN 0.135 nan 8.300 nan 0.000 0.479 233 H N -1.388 117.561 119.070 -0.202 0.000 2.465 233 H HA 0.126 4.683 4.556 0.002 0.000 0.289 233 H C 1.185 176.365 175.328 -0.246 0.000 1.022 233 H CA 0.845 56.730 56.048 -0.271 0.000 1.340 233 H CB -0.484 29.131 29.762 -0.246 0.000 1.437 233 H HN 0.102 nan 8.280 nan 0.000 0.539 234 S N 3.133 118.823 115.700 -0.017 0.000 2.516 234 S HA 0.025 4.495 4.470 0.001 0.000 0.282 234 S C -1.225 173.242 174.600 -0.222 0.000 1.286 234 S CA -1.198 56.983 58.200 -0.032 0.000 1.066 234 S CB 0.982 64.315 63.200 0.221 0.000 0.884 234 S HN 0.171 nan 8.310 nan 0.000 0.491 235 P HA 0.147 nan 4.420 nan 0.000 0.241 235 P C -0.495 176.546 177.300 -0.432 0.000 1.191 235 P CA 0.272 62.986 63.100 -0.644 0.000 0.771 235 P CB -0.003 31.015 31.700 -1.138 0.000 0.929 236 F N 0.873 120.865 119.950 0.070 0.000 2.492 236 F HA 0.512 5.039 4.527 -0.000 0.000 0.327 236 F C -2.163 173.742 175.800 0.175 0.000 1.079 236 F CA -3.653 54.424 58.000 0.130 0.000 0.967 236 F CB -0.272 38.807 39.000 0.131 0.000 1.169 236 F HN -0.346 nan 8.300 nan 0.000 0.472 237 P HA 0.095 nan 4.420 nan 0.000 0.265 237 P C -0.819 176.672 177.300 0.318 0.000 1.193 237 P CA 0.046 63.348 63.100 0.337 0.000 0.765 237 P CB 0.538 32.499 31.700 0.435 0.000 0.823 238 V N 2.970 123.044 119.914 0.266 0.000 2.483 238 V HA 0.664 4.784 4.120 0.001 0.000 0.295 238 V C 0.374 176.566 176.094 0.163 0.000 1.035 238 V CA -0.548 61.859 62.300 0.177 0.000 0.896 238 V CB 1.323 33.212 31.823 0.110 0.000 0.986 238 V HN 0.631 nan 8.190 nan 0.000 0.447 239 A N 3.522 126.394 122.820 0.086 0.000 2.355 239 A HA 0.948 5.269 4.320 0.001 0.000 0.324 239 A C -0.113 177.499 177.584 0.047 0.000 1.117 239 A CA -0.445 51.658 52.037 0.109 0.000 0.785 239 A CB 1.542 20.585 19.000 0.072 0.000 1.254 239 A HN 1.263 nan 8.150 nan 0.000 0.453 240 A N 0.654 123.517 122.820 0.072 0.000 2.305 240 A HA 0.630 4.950 4.320 0.001 0.000 0.322 240 A C 0.083 177.688 177.584 0.036 0.000 1.187 240 A CA -0.062 51.998 52.037 0.039 0.000 0.825 240 A CB 0.853 19.882 19.000 0.049 0.000 1.164 240 A HN 0.890 nan 8.150 nan 0.000 0.498 241 D N 0.662 121.066 120.400 0.007 0.000 3.054 241 D HA 0.026 4.666 4.640 0.001 0.000 0.209 241 D C 1.185 177.481 176.300 -0.006 0.000 1.527 241 D CA 0.411 54.411 54.000 0.001 0.000 1.427 241 D CB -0.155 40.633 40.800 -0.020 0.000 1.059 241 D HN 0.369 nan 8.370 nan 0.000 0.243 242 E N 0.323 120.510 120.200 -0.022 0.000 2.209 242 E HA -0.029 4.321 4.350 0.001 0.000 0.196 242 E C 1.943 178.535 176.600 -0.013 0.000 0.993 242 E CA 0.994 57.379 56.400 -0.025 0.000 0.819 242 E CB -0.188 29.488 29.700 -0.039 0.000 0.745 242 E HN 0.093 nan 8.360 nan 0.000 0.477 243 S N -0.506 115.191 115.700 -0.006 0.000 2.522 243 S HA 0.161 4.631 4.470 0.001 0.000 0.227 243 S C 0.687 175.298 174.600 0.019 0.000 0.986 243 S CA 0.501 58.704 58.200 0.005 0.000 0.929 243 S CB 0.352 63.557 63.200 0.009 0.000 0.769 243 S HN 0.272 nan 8.310 nan 0.000 0.529 244 A N 1.167 124.000 122.820 0.021 0.000 2.664 244 A HA 0.563 4.883 4.320 0.001 0.000 0.338 244 A C 0.750 178.349 177.584 0.025 0.000 1.280 244 A CA -0.673 51.383 52.037 0.031 0.000 0.809 244 A CB 0.435 19.462 19.000 0.044 0.000 1.114 244 A HN 0.288 nan 8.150 nan 0.000 0.479 245 R N 0.309 120.825 120.500 0.027 0.000 2.142 245 R HA 0.130 4.470 4.340 0.001 0.000 0.204 245 R C 0.876 177.196 176.300 0.032 0.000 1.059 245 R CA 1.314 57.429 56.100 0.024 0.000 1.055 245 R CB 0.244 30.559 30.300 0.025 0.000 0.976 245 R HN 0.690 nan 8.270 nan 0.000 0.483 246 T N -1.287 113.298 114.554 0.051 0.000 2.940 246 T HA 0.211 4.561 4.350 0.001 0.000 0.288 246 T C 0.866 175.570 174.700 0.007 0.000 1.045 246 T CA -0.982 61.150 62.100 0.054 0.000 1.018 246 T CB 2.191 71.144 68.868 0.141 0.000 1.151 246 T HN 0.117 nan 8.240 nan 0.000 0.529 247 K N -0.040 120.300 120.400 -0.100 0.000 2.209 247 K HA -0.068 4.253 4.320 0.001 0.000 0.204 247 K C 1.362 177.836 176.600 -0.210 0.000 1.048 247 K CA 1.303 57.473 56.287 -0.196 0.000 0.940 247 K CB -0.587 31.715 32.500 -0.330 0.000 0.729 247 K HN 0.494 nan 8.250 nan 0.000 0.451 248 F N 2.831 122.784 119.950 0.005 0.000 2.186 248 F HA -0.082 4.446 4.527 0.001 0.000 0.299 248 F C 1.970 177.769 175.800 -0.002 0.000 1.090 248 F CA 1.122 59.120 58.000 -0.004 0.000 1.307 248 F CB -0.386 38.599 39.000 -0.024 0.000 1.019 248 F HN 0.025 nan 8.300 nan 0.000 0.489 249 D N 0.158 120.654 120.400 0.160 0.000 2.117 249 D HA -0.132 4.508 4.640 0.001 0.000 0.197 249 D C 2.556 178.896 176.300 0.066 0.000 0.987 249 D CA 1.291 55.347 54.000 0.094 0.000 0.829 249 D CB -0.591 40.249 40.800 0.067 0.000 0.961 249 D HN 0.104 nan 8.370 nan 0.000 0.460 250 V N 1.072 121.014 119.914 0.047 0.000 2.407 250 V HA -0.240 3.880 4.120 0.001 0.000 0.248 250 V C 2.360 178.474 176.094 0.034 0.000 1.055 250 V CA 1.265 63.586 62.300 0.036 0.000 1.049 250 V CB -0.384 31.453 31.823 0.023 0.000 0.662 250 V HN 0.126 nan 8.190 nan 0.000 0.455 251 M N 0.187 119.807 119.600 0.033 0.000 2.117 251 M HA -0.145 4.336 4.480 0.001 0.000 0.262 251 M C 2.195 178.526 176.300 0.052 0.000 1.065 251 M CA 1.789 57.112 55.300 0.039 0.000 1.114 251 M CB -0.752 31.880 32.600 0.053 0.000 1.361 251 M HN 0.174 nan 8.290 nan 0.000 0.408 252 R N -0.366 120.174 120.500 0.066 0.000 2.081 252 R HA -0.121 4.219 4.340 0.001 0.000 0.235 252 R C 2.082 178.409 176.300 0.044 0.000 1.131 252 R CA 1.621 57.754 56.100 0.055 0.000 0.960 252 R CB -0.460 29.874 30.300 0.057 0.000 0.856 252 R HN 0.458 nan 8.270 nan 0.000 0.436 253 L N 0.158 121.408 121.223 0.045 0.000 2.083 253 L HA -0.158 4.183 4.340 0.001 0.000 0.209 253 L C 2.440 179.334 176.870 0.040 0.000 1.083 253 L CA 0.855 55.721 54.840 0.043 0.000 0.752 253 L CB -0.298 41.789 42.059 0.047 0.000 0.899 253 L HN 0.069 nan 8.230 nan 0.000 0.433 254 V N -0.096 119.839 119.914 0.036 0.000 2.307 254 V HA -0.273 3.847 4.120 0.001 0.000 0.245 254 V C 2.445 178.556 176.094 0.029 0.000 1.045 254 V CA 1.728 64.046 62.300 0.030 0.000 1.024 254 V CB -0.444 31.393 31.823 0.023 0.000 0.651 254 V HN 0.406 nan 8.190 nan 0.000 0.449 255 K N -0.189 120.229 120.400 0.030 0.000 2.097 255 K HA -0.152 4.169 4.320 0.001 0.000 0.206 255 K C 1.940 178.556 176.600 0.026 0.000 1.049 255 K CA 1.291 57.594 56.287 0.027 0.000 0.933 255 K CB -0.116 32.402 32.500 0.029 0.000 0.717 255 K HN 0.465 nan 8.250 nan 0.000 0.442 256 E N 0.683 120.901 120.200 0.030 0.000 2.481 256 E HA -0.070 4.281 4.350 0.001 0.000 0.195 256 E C -0.423 176.198 176.600 0.035 0.000 1.047 256 E CA 0.273 56.691 56.400 0.030 0.000 0.867 256 E CB 0.202 29.922 29.700 0.033 0.000 0.858 256 E HN 0.286 nan 8.360 nan 0.000 0.513 257 E N -0.676 119.546 120.200 0.037 0.000 2.360 257 E HA -0.263 4.087 4.350 0.001 0.000 0.238 257 E C 0.692 177.325 176.600 0.055 0.000 1.186 257 E CA 0.294 56.719 56.400 0.042 0.000 0.719 257 E CB -1.329 28.395 29.700 0.039 0.000 1.236 257 E HN 0.323 nan 8.360 nan 0.000 0.386 258 A N -0.010 122.843 122.820 0.056 0.000 2.021 258 A HA 0.226 4.546 4.320 0.001 0.000 0.216 258 A C 1.094 178.724 177.584 0.077 0.000 1.163 258 A CA 1.258 53.335 52.037 0.066 0.000 0.676 258 A CB 0.392 19.427 19.000 0.059 0.000 0.818 258 A HN 0.505 nan 8.150 nan 0.000 0.453 259 V N -5.100 114.860 119.914 0.077 0.000 3.181 259 V HA 0.498 4.618 4.120 0.001 0.000 0.308 259 V C -0.389 175.768 176.094 0.105 0.000 1.214 259 V CA -0.559 61.799 62.300 0.097 0.000 1.053 259 V CB 1.517 33.402 31.823 0.103 0.000 1.069 259 V HN 0.116 nan 8.190 nan 0.000 0.441 260 D N -0.761 119.732 120.400 0.155 0.000 2.277 260 D HA 0.169 4.810 4.640 0.001 0.000 0.209 260 D C -0.516 175.868 176.300 0.140 0.000 0.970 260 D CA 1.618 55.711 54.000 0.155 0.000 0.874 260 D CB 0.581 41.533 40.800 0.255 0.000 0.982 260 D HN 0.597 nan 8.370 nan 0.000 0.504 261 Y N -0.284 120.069 120.300 0.089 0.000 2.545 261 Y HA 0.407 4.960 4.550 0.005 0.000 0.348 261 Y C -0.413 175.538 175.900 0.085 0.000 1.002 261 Y CA -0.879 57.281 58.100 0.100 0.000 1.039 261 Y CB 2.422 40.956 38.460 0.124 0.000 1.271 261 Y HN -0.415 nan 8.280 nan 0.000 0.467 262 V N 2.681 122.770 119.914 0.292 0.000 2.531 262 V HA 0.306 4.426 4.120 0.001 0.000 0.301 262 V C -0.951 175.284 176.094 0.234 0.000 1.034 262 V CA -1.020 61.400 62.300 0.200 0.000 0.865 262 V CB 1.754 33.661 31.823 0.141 0.000 0.995 262 V HN 0.699 nan 8.190 nan 0.000 0.424 263 N N 5.279 124.072 118.700 0.154 0.000 2.462 263 N HA 0.386 5.126 4.740 0.001 0.000 0.242 263 N C -0.674 174.877 175.510 0.069 0.000 1.010 263 N CA -0.188 52.928 53.050 0.111 0.000 0.939 263 N CB 0.546 39.060 38.487 0.046 0.000 1.127 263 N HN 0.606 nan 8.380 nan 0.000 0.509 264 I N 2.870 123.488 120.570 0.081 0.000 2.441 264 I HA 0.175 4.345 4.170 0.001 0.000 0.287 264 I C 0.435 176.498 176.117 -0.089 0.000 1.049 264 I CA -0.194 61.124 61.300 0.029 0.000 1.381 264 I CB 0.729 38.810 38.000 0.134 0.000 1.409 264 I HN 0.253 nan 8.210 nan 0.000 0.523 265 K N 6.449 126.796 120.400 -0.088 0.000 2.463 265 K HA 0.382 4.703 4.320 0.001 0.000 0.255 265 K C 0.520 177.037 176.600 -0.139 0.000 0.942 265 K CA -0.664 55.551 56.287 -0.119 0.000 0.814 265 K CB 2.307 34.761 32.500 -0.076 0.000 1.122 265 K HN 0.552 nan 8.250 nan 0.000 0.425 266 L N 1.942 123.049 121.223 -0.194 0.000 2.127 266 L HA -0.194 4.146 4.340 0.001 0.000 0.211 266 L C 1.847 178.647 176.870 -0.117 0.000 1.089 266 L CA 1.138 55.857 54.840 -0.202 0.000 0.757 266 L CB -0.250 41.667 42.059 -0.235 0.000 0.899 266 L HN 0.715 nan 8.230 nan 0.000 0.434 267 M N -0.521 119.027 119.600 -0.088 0.000 2.460 267 M HA -0.141 4.340 4.480 0.001 0.000 0.263 267 M C 1.939 178.224 176.300 -0.025 0.000 1.071 267 M CA 1.525 56.798 55.300 -0.044 0.000 1.096 267 M CB -0.747 31.835 32.600 -0.031 0.000 1.408 267 M HN 0.216 nan 8.290 nan 0.000 0.463 268 K N -1.091 119.287 120.400 -0.036 0.000 2.214 268 K HA 0.110 4.430 4.320 0.001 0.000 0.201 268 K C 1.879 178.476 176.600 -0.005 0.000 1.049 268 K CA 0.892 57.170 56.287 -0.014 0.000 0.978 268 K CB 0.316 32.806 32.500 -0.017 0.000 0.842 268 K HN 0.145 nan 8.250 nan 0.000 0.474 269 S N -0.138 115.542 115.700 -0.033 0.000 2.497 269 S HA 0.202 4.673 4.470 0.001 0.000 0.218 269 S C 0.593 175.164 174.600 -0.048 0.000 1.023 269 S CA 0.203 58.385 58.200 -0.030 0.000 0.913 269 S CB 0.888 64.061 63.200 -0.046 0.000 0.800 269 S HN 0.539 nan 8.310 nan 0.000 0.505 270 G N 2.101 110.854 108.800 -0.079 0.000 2.828 270 G HA2 -0.185 3.775 3.960 0.001 0.000 0.463 270 G HA3 -0.185 3.775 3.960 0.001 0.000 0.463 270 G C 0.297 175.107 174.900 -0.150 0.000 1.394 270 G CA -0.298 44.740 45.100 -0.103 0.000 0.862 270 G HN 0.125 nan 8.290 nan 0.000 0.540 271 I N 1.294 121.753 120.570 -0.184 0.000 2.286 271 I HA -0.138 4.033 4.170 0.001 0.000 0.245 271 I C 3.162 179.275 176.117 -0.006 0.000 1.104 271 I CA 2.538 63.778 61.300 -0.101 0.000 1.397 271 I CB -1.786 36.178 38.000 -0.060 0.000 1.072 271 I HN 0.847 nan 8.210 nan 0.000 0.417 272 S N 1.474 117.084 115.700 -0.150 0.000 2.351 272 S HA -0.247 4.224 4.470 0.001 0.000 0.220 272 S C 1.649 176.299 174.600 0.082 0.000 1.035 272 S CA 1.798 60.038 58.200 0.066 0.000 1.031 272 S CB -0.907 62.314 63.200 0.035 0.000 0.928 272 S HN 0.349 nan 8.310 nan 0.000 0.433 273 D N 2.384 122.792 120.400 0.013 0.000 2.178 273 D HA 0.177 4.818 4.640 0.001 0.000 0.202 273 D C 2.212 178.526 176.300 0.024 0.000 0.974 273 D CA 1.195 55.194 54.000 -0.002 0.000 0.841 273 D CB -0.515 40.273 40.800 -0.019 0.000 0.953 273 D HN 0.555 nan 8.370 nan 0.000 0.478 274 A N 0.271 123.095 122.820 0.007 0.000 1.902 274 A HA -0.124 4.196 4.320 0.001 0.000 0.217 274 A C 2.153 179.902 177.584 0.276 0.000 1.181 274 A CA 0.905 52.949 52.037 0.012 0.000 0.623 274 A CB -0.749 18.023 19.000 -0.380 0.000 0.818 274 A HN 0.212 nan 8.150 nan 0.000 0.443 275 L N -0.853 120.585 121.223 0.358 0.000 2.083 275 L HA -0.195 4.145 4.340 0.001 0.000 0.209 275 L C 3.074 180.061 176.870 0.194 0.000 1.083 275 L CA 1.016 56.079 54.840 0.372 0.000 0.752 275 L CB -0.475 41.787 42.059 0.339 0.000 0.899 275 L HN 0.449 nan 8.230 nan 0.000 0.433 276 A N 0.170 123.066 122.820 0.126 0.000 1.898 276 A HA -0.150 4.170 4.320 0.001 0.000 0.216 276 A C 2.195 179.800 177.584 0.035 0.000 1.181 276 A CA 1.351 53.416 52.037 0.046 0.000 0.620 276 A CB -0.591 18.395 19.000 -0.023 0.000 0.819 276 A HN 0.348 nan 8.150 nan 0.000 0.442 277 I N -0.470 120.133 120.570 0.056 0.000 2.315 277 I HA -0.194 3.976 4.170 0.001 0.000 0.248 277 I C 2.285 178.444 176.117 0.070 0.000 1.117 277 I CA 0.826 62.160 61.300 0.056 0.000 1.404 277 I CB -0.210 37.835 38.000 0.074 0.000 1.071 277 I HN 0.145 nan 8.210 nan 0.000 0.419 278 V N 0.614 120.593 119.914 0.107 0.000 2.295 278 V HA -0.234 3.887 4.120 0.001 0.000 0.246 278 V C 2.471 178.565 176.094 0.001 0.000 1.049 278 V CA 1.726 64.054 62.300 0.046 0.000 1.024 278 V CB -0.545 31.315 31.823 0.061 0.000 0.648 278 V HN 0.398 nan 8.190 nan 0.000 0.447 279 E N -0.169 120.042 120.200 0.018 0.000 2.150 279 E HA -0.107 4.244 4.350 0.001 0.000 0.193 279 E C 2.142 178.738 176.600 -0.006 0.000 0.985 279 E CA 1.134 57.535 56.400 0.001 0.000 0.814 279 E CB -0.189 29.518 29.700 0.012 0.000 0.752 279 E HN 0.582 nan 8.360 nan 0.000 0.466 280 I N 1.028 121.597 120.570 -0.001 0.000 2.252 280 I HA -0.212 3.959 4.170 0.001 0.000 0.245 280 I C 2.501 178.613 176.117 -0.008 0.000 1.102 280 I CA 0.920 62.217 61.300 -0.005 0.000 1.385 280 I CB -0.340 37.656 38.000 -0.007 0.000 1.064 280 I HN -0.016 nan 8.210 nan 0.000 0.414 281 A N 0.878 123.693 122.820 -0.008 0.000 1.858 281 A HA -0.218 4.103 4.320 0.001 0.000 0.216 281 A C 2.124 179.683 177.584 -0.041 0.000 1.190 281 A CA 1.665 53.689 52.037 -0.022 0.000 0.617 281 A CB -0.647 18.339 19.000 -0.024 0.000 0.827 281 A HN 0.467 nan 8.150 nan 0.000 0.443 282 E N 0.163 120.335 120.200 -0.047 0.000 2.478 282 E HA -0.019 4.331 4.350 0.001 0.000 0.198 282 E C 1.206 177.785 176.600 -0.036 0.000 1.046 282 E CA 0.801 57.169 56.400 -0.053 0.000 0.870 282 E CB -0.049 29.614 29.700 -0.061 0.000 0.818 282 E HN 0.500 nan 8.360 nan 0.000 0.527 283 S N -0.042 115.642 115.700 -0.026 0.000 2.540 283 S HA 0.024 4.495 4.470 0.001 0.000 0.218 283 S C 1.069 175.661 174.600 -0.014 0.000 0.977 283 S CA 0.127 58.317 58.200 -0.017 0.000 0.918 283 S CB 0.571 63.765 63.200 -0.011 0.000 0.806 283 S HN 0.226 nan 8.310 nan 0.000 0.496 284 S N -0.550 115.140 115.700 -0.018 0.000 3.082 284 S HA 0.479 4.949 4.470 0.001 0.000 0.253 284 S C 1.032 175.622 174.600 -0.018 0.000 0.961 284 S CA 0.174 58.367 58.200 -0.012 0.000 1.129 284 S CB 0.194 63.391 63.200 -0.004 0.000 1.083 284 S HN 0.570 nan 8.310 nan 0.000 0.605 285 G N 1.187 109.969 108.800 -0.030 0.000 2.155 285 G HA2 -0.264 3.696 3.960 0.001 0.000 0.257 285 G HA3 -0.264 3.696 3.960 0.001 0.000 0.257 285 G C -0.130 174.735 174.900 -0.058 0.000 0.983 285 G CA 0.467 45.544 45.100 -0.038 0.000 0.676 285 G HN 0.767 nan 8.290 nan 0.000 0.528 286 L N 0.699 121.885 121.223 -0.061 0.000 2.326 286 L HA 0.677 5.017 4.340 0.001 0.000 0.278 286 L C 0.560 177.333 176.870 -0.161 0.000 1.092 286 L CA -0.454 54.337 54.840 -0.082 0.000 0.810 286 L CB 0.726 42.766 42.059 -0.032 0.000 1.153 286 L HN 0.161 nan 8.230 nan 0.000 0.439 287 K N 4.490 124.691 120.400 -0.332 0.000 2.106 287 K HA 0.681 5.001 4.320 0.001 0.000 0.246 287 K C -1.201 175.184 176.600 -0.359 0.000 0.987 287 K CA -0.704 55.264 56.287 -0.532 0.000 0.904 287 K CB 1.306 33.134 32.500 -1.120 0.000 1.071 287 K HN 0.525 nan 8.250 nan 0.000 0.453 288 L N 1.910 123.083 121.223 -0.083 0.000 2.350 288 L HA 0.614 4.955 4.340 0.001 0.000 0.260 288 L C -0.547 176.700 176.870 0.630 0.000 1.015 288 L CA -1.025 54.010 54.840 0.325 0.000 0.821 288 L CB 1.949 44.155 42.059 0.246 0.000 1.370 288 L HN 0.690 nan 8.230 nan 0.000 0.416 289 M N 1.385 121.354 119.600 0.615 0.000 2.575 289 M HA 0.679 5.160 4.480 0.001 0.000 0.284 289 M C -1.762 174.557 176.300 0.032 0.000 1.253 289 M CA -0.621 54.899 55.300 0.365 0.000 0.861 289 M CB 2.960 35.714 32.600 0.256 0.000 1.733 289 M HN 0.551 nan 8.290 nan 0.000 0.462 290 I N 1.360 121.697 120.570 -0.388 0.000 2.509 290 I HA 0.882 5.052 4.170 0.001 0.000 0.293 290 I C -0.522 175.447 176.117 -0.247 0.000 1.020 290 I CA -0.255 60.699 61.300 -0.576 0.000 1.088 290 I CB 1.961 39.227 38.000 -1.223 0.000 1.267 290 I HN 0.982 nan 8.210 nan 0.000 0.430 291 G N 5.046 113.741 108.800 -0.176 0.000 3.209 291 G HA2 0.741 4.701 3.960 0.001 0.000 0.236 291 G HA3 0.741 4.701 3.960 0.001 0.000 0.236 291 G C -1.170 173.673 174.900 -0.096 0.000 1.329 291 G CA -0.317 44.725 45.100 -0.098 0.000 1.015 291 G HN 0.947 nan 8.290 nan 0.000 0.571 292 C N -2.692 116.573 119.300 -0.058 0.000 3.336 292 C HA 0.816 5.277 4.460 0.001 0.000 0.339 292 C C 0.520 175.497 174.990 -0.022 0.000 1.468 292 C CA -0.733 58.255 59.018 -0.051 0.000 1.287 292 C CB 0.901 28.617 27.740 -0.039 0.000 1.682 292 C HN 0.634 nan 8.230 nan 0.000 0.451 293 M N 1.044 120.638 119.600 -0.011 0.000 2.799 293 M HA 0.385 4.866 4.480 0.001 0.000 0.147 293 M C 1.345 177.674 176.300 0.049 0.000 1.552 293 M CA 1.317 56.627 55.300 0.017 0.000 1.501 293 M CB -0.991 31.619 32.600 0.017 0.000 0.757 293 M HN 1.081 nan 8.290 nan 0.000 0.515 294 G N 0.905 109.736 108.800 0.052 0.000 4.432 294 G HA2 0.383 4.343 3.960 0.001 0.000 0.294 294 G HA3 0.383 4.343 3.960 0.001 0.000 0.294 294 G C -0.673 174.218 174.900 -0.015 0.000 1.141 294 G CA -0.225 44.918 45.100 0.071 0.000 0.895 294 G HN 0.311 nan 8.290 nan 0.000 0.548 295 E N 1.193 121.370 120.200 -0.039 0.000 2.413 295 E HA 0.343 4.693 4.350 0.001 0.000 0.263 295 E C 1.034 177.530 176.600 -0.174 0.000 1.015 295 E CA 0.131 56.468 56.400 -0.105 0.000 0.916 295 E CB 0.955 30.590 29.700 -0.109 0.000 0.947 295 E HN 0.403 nan 8.360 nan 0.000 0.440 296 S N 0.925 116.422 115.700 -0.338 0.000 2.671 296 S HA 0.133 4.604 4.470 0.001 0.000 0.272 296 S C 1.304 175.761 174.600 -0.238 0.000 1.174 296 S CA -0.159 57.748 58.200 -0.489 0.000 1.004 296 S CB 1.117 63.622 63.200 -1.157 0.000 1.077 296 S HN 0.553 nan 8.310 nan 0.000 0.553 297 S N 0.349 115.942 115.700 -0.178 0.000 2.374 297 S HA -0.190 4.280 4.470 0.001 0.000 0.227 297 S C 1.802 176.255 174.600 -0.244 0.000 1.037 297 S CA 1.322 59.418 58.200 -0.173 0.000 1.024 297 S CB -1.091 61.892 63.200 -0.360 0.000 0.861 297 S HN 0.676 nan 8.310 nan 0.000 0.456 298 L N 1.592 122.660 121.223 -0.258 0.000 2.141 298 L HA 0.104 4.445 4.340 0.001 0.000 0.209 298 L C 2.459 179.253 176.870 -0.128 0.000 1.094 298 L CA 1.417 56.151 54.840 -0.177 0.000 0.763 298 L CB -0.848 41.128 42.059 -0.139 0.000 0.908 298 L HN 0.479 nan 8.230 nan 0.000 0.437 299 G N -0.352 108.354 108.800 -0.156 0.000 2.396 299 G HA2 -0.239 3.722 3.960 0.001 0.000 0.214 299 G HA3 -0.239 3.722 3.960 0.001 0.000 0.214 299 G C 1.419 176.186 174.900 -0.220 0.000 1.166 299 G CA 0.617 45.618 45.100 -0.164 0.000 0.793 299 G HN 0.313 nan 8.290 nan 0.000 0.533 300 I N 1.538 121.978 120.570 -0.216 0.000 2.614 300 I HA -0.088 4.082 4.170 0.001 0.000 0.258 300 I C 2.236 178.163 176.117 -0.316 0.000 1.189 300 I CA 0.781 61.910 61.300 -0.285 0.000 1.462 300 I CB -0.291 37.442 38.000 -0.444 0.000 1.092 300 I HN 0.216 nan 8.210 nan 0.000 0.442 301 N N 0.330 118.944 118.700 -0.143 0.000 2.137 301 N HA -0.268 4.472 4.740 0.001 0.000 0.190 301 N C 1.809 177.176 175.510 -0.237 0.000 1.017 301 N CA 1.675 54.724 53.050 -0.001 0.000 0.859 301 N CB -0.066 38.543 38.487 0.204 0.000 1.002 301 N HN 0.486 nan 8.380 nan 0.000 0.428 302 Q N -0.737 118.684 119.800 -0.632 0.000 2.096 302 Q HA -0.071 4.270 4.340 0.001 0.000 0.204 302 Q C 1.956 177.683 176.000 -0.456 0.000 0.982 302 Q CA 1.743 56.790 55.803 -1.260 0.000 0.850 302 Q CB -0.091 27.987 28.738 -1.099 0.000 0.901 302 Q HN 0.339 nan 8.270 nan 0.000 0.422 303 S N 0.007 115.527 115.700 -0.300 0.000 2.414 303 S HA -0.052 4.418 4.470 0.001 0.000 0.227 303 S C 2.103 176.653 174.600 -0.084 0.000 1.022 303 S CA 0.590 58.705 58.200 -0.141 0.000 0.958 303 S CB 0.043 63.126 63.200 -0.195 0.000 0.797 303 S HN 0.123 nan 8.310 nan 0.000 0.493 304 V N 1.792 121.550 119.914 -0.259 0.000 2.343 304 V HA -0.184 3.936 4.120 0.001 0.000 0.247 304 V C 2.238 178.210 176.094 -0.203 0.000 1.051 304 V CA 1.604 63.684 62.300 -0.367 0.000 1.036 304 V CB -0.686 30.619 31.823 -0.863 0.000 0.654 304 V HN 0.563 nan 8.190 nan 0.000 0.451 305 H N -1.659 117.392 119.070 -0.032 0.000 2.389 305 H HA -0.145 4.411 4.556 0.000 0.000 0.299 305 H C 2.205 177.618 175.328 0.142 0.000 1.081 305 H CA 2.085 58.186 56.048 0.088 0.000 1.345 305 H CB -0.165 29.762 29.762 0.274 0.000 1.393 305 H HN 0.470 nan 8.280 nan 0.000 0.520 306 F N 1.234 121.305 119.950 0.203 0.000 2.102 306 F HA -0.156 4.370 4.527 -0.001 0.000 0.298 306 F C 2.641 178.596 175.800 0.258 0.000 1.105 306 F CA 1.283 59.416 58.000 0.222 0.000 1.239 306 F CB -0.192 38.930 39.000 0.204 0.000 0.991 306 F HN 0.083 nan 8.300 nan 0.000 0.474 307 A N 0.196 123.268 122.820 0.420 0.000 1.898 307 A HA -0.094 4.226 4.320 0.001 0.000 0.216 307 A C 2.230 179.936 177.584 0.204 0.000 1.181 307 A CA 1.609 53.942 52.037 0.493 0.000 0.620 307 A CB -1.057 18.194 19.000 0.419 0.000 0.819 307 A HN 0.462 nan 8.150 nan 0.000 0.442 308 L N -0.788 120.454 121.223 0.031 0.000 2.027 308 L HA -0.077 4.263 4.340 0.001 0.000 0.206 308 L C 2.888 179.726 176.870 -0.053 0.000 1.074 308 L CA 1.136 55.944 54.840 -0.054 0.000 0.745 308 L CB -0.864 41.095 42.059 -0.167 0.000 0.898 308 L HN 0.473 nan 8.230 nan 0.000 0.433 309 G N -0.312 108.448 108.800 -0.067 0.000 2.433 309 G HA2 -0.301 3.659 3.960 0.001 0.000 0.216 309 G HA3 -0.301 3.659 3.960 0.001 0.000 0.216 309 G C 1.701 176.528 174.900 -0.122 0.000 1.186 309 G CA 1.489 46.538 45.100 -0.085 0.000 0.779 309 G HN 0.451 nan 8.290 nan 0.000 0.543 310 T N -2.168 112.255 114.554 -0.218 0.000 2.942 310 T HA 0.289 4.639 4.350 0.001 0.000 0.265 310 T C 2.070 176.672 174.700 -0.163 0.000 1.062 310 T CA 1.135 63.083 62.100 -0.253 0.000 1.139 310 T CB -0.419 68.176 68.868 -0.454 0.000 0.883 310 T HN 1.450 nan 8.240 nan 0.000 0.468 311 G N 1.275 110.027 108.800 -0.080 0.000 2.258 311 G HA2 -0.148 3.813 3.960 0.001 0.000 0.274 311 G HA3 -0.148 3.813 3.960 0.001 0.000 0.274 311 G C 0.848 175.670 174.900 -0.131 0.000 1.021 311 G CA 0.280 45.362 45.100 -0.030 0.000 0.798 311 G HN 1.172 nan 8.290 nan 0.000 0.507 312 A N -1.197 121.408 122.820 -0.359 0.000 2.178 312 A HA 0.629 4.949 4.320 0.001 0.000 0.211 312 A C 0.622 177.795 177.584 -0.685 0.000 1.157 312 A CA 0.425 52.100 52.037 -0.603 0.000 0.780 312 A CB 0.055 18.570 19.000 -0.809 0.000 0.828 312 A HN 0.541 nan 8.150 nan 0.000 0.476 313 F N -0.355 119.606 119.950 0.019 0.000 2.421 313 F HA 0.423 4.952 4.527 0.005 0.000 0.337 313 F C 1.208 176.886 175.800 -0.203 0.000 1.105 313 F CA -0.934 57.009 58.000 -0.094 0.000 1.049 313 F CB 1.007 39.877 39.000 -0.218 0.000 1.139 313 F HN -0.006 nan 8.300 nan 0.000 0.479 314 E N 1.868 122.072 120.200 0.007 0.000 2.112 314 E HA 0.010 4.360 4.350 0.001 0.000 0.190 314 E C -0.301 175.932 176.600 -0.612 0.000 0.979 314 E CA 1.092 57.346 56.400 -0.242 0.000 0.814 314 E CB 0.113 29.766 29.700 -0.079 0.000 0.762 314 E HN 0.372 nan 8.360 nan 0.000 0.460 315 F N -0.637 119.299 119.950 -0.023 0.000 2.588 315 F HA 0.346 4.873 4.527 0.000 0.000 0.314 315 F C -0.407 175.178 175.800 -0.358 0.000 1.069 315 F CA -0.879 57.054 58.000 -0.111 0.000 0.931 315 F CB 1.501 40.491 39.000 -0.016 0.000 1.260 315 F HN -0.183 nan 8.300 nan 0.000 0.465 316 H N -0.182 119.045 119.070 0.262 0.000 2.658 316 H HA 0.364 4.920 4.556 0.001 0.000 0.337 316 H C -1.404 173.978 175.328 0.090 0.000 1.009 316 H CA -0.864 55.243 56.048 0.099 0.000 1.231 316 H CB 1.679 31.478 29.762 0.062 0.000 1.508 316 H HN 0.375 nan 8.280 nan 0.000 0.517 317 D N 4.035 124.502 120.400 0.111 0.000 2.483 317 D HA 0.198 4.838 4.640 0.001 0.000 0.281 317 D C -0.917 175.412 176.300 0.049 0.000 1.174 317 D CA -0.354 53.688 54.000 0.070 0.000 0.938 317 D CB 0.084 40.894 40.800 0.017 0.000 1.002 317 D HN 0.489 nan 8.370 nan 0.000 0.501 318 L N 2.870 124.148 121.223 0.091 0.000 2.581 318 L HA 0.364 4.704 4.340 0.001 0.000 0.241 318 L C 0.165 177.165 176.870 0.217 0.000 1.265 318 L CA -0.381 54.511 54.840 0.087 0.000 0.954 318 L CB 0.919 42.987 42.059 0.015 0.000 1.269 318 L HN 0.178 nan 8.230 nan 0.000 0.475 319 D N -1.666 118.828 120.400 0.158 0.000 2.469 319 D HA -0.059 4.581 4.640 0.001 0.000 0.213 319 D C 1.547 177.911 176.300 0.107 0.000 1.135 319 D CA 0.560 54.628 54.000 0.112 0.000 0.834 319 D CB 0.322 41.108 40.800 -0.023 0.000 1.009 319 D HN 0.305 nan 8.370 nan 0.000 0.507 320 S N 1.487 117.293 115.700 0.176 0.000 2.374 320 S HA -0.316 4.155 4.470 0.001 0.000 0.227 320 S C 1.985 176.665 174.600 0.134 0.000 1.037 320 S CA 1.508 59.793 58.200 0.140 0.000 1.024 320 S CB -1.252 62.007 63.200 0.098 0.000 0.861 320 S HN 0.569 nan 8.310 nan 0.000 0.456 321 H N 1.851 120.924 119.070 0.005 0.000 2.491 321 H HA 0.190 4.746 4.556 0.001 0.000 0.290 321 H C 1.853 177.208 175.328 0.046 0.000 1.050 321 H CA 0.981 57.026 56.048 -0.004 0.000 1.309 321 H CB -0.795 29.004 29.762 0.061 0.000 1.392 321 H HN 0.455 nan 8.280 nan 0.000 0.554 322 L N 0.055 121.056 121.223 -0.370 0.000 2.395 322 L HA 0.009 4.349 4.340 0.001 0.000 0.218 322 L C 1.878 178.706 176.870 -0.071 0.000 1.130 322 L CA 0.316 55.004 54.840 -0.253 0.000 0.826 322 L CB -0.193 41.722 42.059 -0.240 0.000 0.941 322 L HN 0.156 nan 8.230 nan 0.000 0.451 323 M N -0.492 119.103 119.600 -0.009 0.000 2.510 323 M HA 0.206 4.686 4.480 0.001 0.000 0.256 323 M C 0.807 177.153 176.300 0.077 0.000 1.132 323 M CA 0.635 55.987 55.300 0.088 0.000 1.105 323 M CB -0.232 32.498 32.600 0.216 0.000 1.375 323 M HN 0.085 nan 8.290 nan 0.000 0.477 324 L N 0.706 121.911 121.223 -0.030 0.000 2.375 324 L HA 0.329 4.669 4.340 0.001 0.000 0.268 324 L C 0.244 177.113 176.870 -0.002 0.000 1.058 324 L CA -0.625 54.160 54.840 -0.092 0.000 0.803 324 L CB 0.854 42.807 42.059 -0.177 0.000 1.212 324 L HN -0.015 nan 8.230 nan 0.000 0.451 325 K N 1.778 122.197 120.400 0.030 0.000 2.234 325 K HA 0.391 4.711 4.320 0.001 0.000 0.277 325 K C -0.963 175.701 176.600 0.106 0.000 1.038 325 K CA -0.310 56.013 56.287 0.060 0.000 0.888 325 K CB 1.075 33.605 32.500 0.051 0.000 1.091 325 K HN 0.451 nan 8.250 nan 0.000 0.467 326 E N 2.487 122.746 120.200 0.099 0.000 2.241 326 E HA -0.002 4.349 4.350 0.001 0.000 0.263 326 E C 0.145 176.799 176.600 0.090 0.000 0.882 326 E CA -0.265 56.210 56.400 0.125 0.000 0.769 326 E CB 1.980 31.754 29.700 0.124 0.000 1.185 326 E HN 0.651 nan 8.360 nan 0.000 0.415 327 E N 2.570 122.814 120.200 0.074 0.000 2.055 327 E HA -0.196 4.154 4.350 0.001 0.000 0.209 327 E C 0.226 176.859 176.600 0.056 0.000 1.036 327 E CA 1.325 57.755 56.400 0.049 0.000 0.849 327 E CB 0.388 30.107 29.700 0.032 0.000 0.767 327 E HN 0.203 nan 8.360 nan 0.000 0.461 328 V N -0.182 119.769 119.914 0.062 0.000 2.876 328 V HA 0.326 4.446 4.120 0.001 0.000 0.312 328 V C -1.028 175.129 176.094 0.105 0.000 1.085 328 V CA -0.935 61.411 62.300 0.076 0.000 0.945 328 V CB 1.438 33.288 31.823 0.044 0.000 1.017 328 V HN 0.287 nan 8.190 nan 0.000 0.428 329 F N 5.693 125.621 119.950 -0.036 0.000 2.529 329 F HA 0.425 4.952 4.527 0.000 0.000 0.365 329 F C 1.127 176.879 175.800 -0.080 0.000 1.102 329 F CA 0.364 58.326 58.000 -0.065 0.000 1.271 329 F CB 0.632 39.569 39.000 -0.104 0.000 1.120 329 F HN 0.559 nan 8.300 nan 0.000 0.579 330 R N 3.654 123.715 120.500 -0.731 0.000 2.629 330 R HA 0.259 4.599 4.340 0.001 0.000 0.408 330 R C 0.259 176.130 176.300 -0.714 0.000 1.057 330 R CA -0.191 55.581 56.100 -0.546 0.000 1.119 330 R CB 0.663 30.784 30.300 -0.300 0.000 1.403 330 R HN 0.749 nan 8.270 nan 0.000 0.576 331 G N 0.681 108.589 108.800 -1.487 0.000 2.389 331 G HA2 0.188 4.148 3.960 0.001 0.000 0.317 331 G HA3 0.188 4.148 3.960 0.001 0.000 0.317 331 G C -0.132 174.554 174.900 -0.356 0.000 1.137 331 G CA -0.559 44.004 45.100 -0.896 0.000 0.870 331 G HN 0.070 nan 8.290 nan 0.000 0.496 332 K N 1.369 121.832 120.400 0.104 0.000 3.165 332 K HA 0.272 4.592 4.320 0.001 0.000 0.259 332 K C -0.820 176.043 176.600 0.438 0.000 1.282 332 K CA -0.089 56.346 56.287 0.246 0.000 1.259 332 K CB -0.287 32.384 32.500 0.286 0.000 1.546 332 K HN 0.493 nan 8.250 nan 0.000 0.384 333 F N -2.580 117.533 119.950 0.271 0.000 2.779 333 F HA 0.534 5.062 4.527 0.002 0.000 0.316 333 F C -1.198 174.722 175.800 0.199 0.000 1.164 333 F CA -1.583 56.518 58.000 0.169 0.000 0.924 333 F CB 0.872 39.902 39.000 0.051 0.000 1.348 333 F HN -0.248 nan 8.300 nan 0.000 0.467 334 I N 2.075 122.792 120.570 0.245 0.000 2.339 334 I HA 0.348 4.519 4.170 0.001 0.000 0.290 334 I C -0.938 175.260 176.117 0.134 0.000 0.994 334 I CA -0.692 60.627 61.300 0.030 0.000 1.191 334 I CB 1.720 39.736 38.000 0.026 0.000 1.343 334 I HN 0.576 nan 8.210 nan 0.000 0.458 335 Q N 5.167 124.903 119.800 -0.106 0.000 2.340 335 Q HA 0.259 4.600 4.340 0.001 0.000 0.259 335 Q C -1.182 174.776 176.000 -0.070 0.000 0.964 335 Q CA -0.258 55.565 55.803 0.032 0.000 0.900 335 Q CB 1.090 29.811 28.738 -0.028 0.000 1.228 335 Q HN 0.492 nan 8.270 nan 0.000 0.449 336 D N 3.837 124.219 120.400 -0.029 0.000 2.404 336 D HA 0.514 5.154 4.640 0.001 0.000 0.267 336 D C 0.381 176.621 176.300 -0.101 0.000 1.194 336 D CA 0.703 54.660 54.000 -0.071 0.000 0.910 336 D CB 0.026 40.791 40.800 -0.059 0.000 1.090 336 D HN 0.724 nan 8.370 nan 0.000 0.511 337 G N 4.262 112.987 108.800 -0.126 0.000 2.528 337 G HA2 -0.261 3.700 3.960 0.001 0.000 0.262 337 G HA3 -0.261 3.700 3.960 0.001 0.000 0.262 337 G C -1.472 173.247 174.900 -0.303 0.000 1.200 337 G CA -0.046 44.915 45.100 -0.232 0.000 0.951 337 G HN 0.446 nan 8.290 nan 0.000 0.566 338 P HA 0.094 nan 4.420 nan 0.000 0.245 338 P C 0.682 177.918 177.300 -0.108 0.000 1.212 338 P CA 0.656 63.462 63.100 -0.489 0.000 0.774 338 P CB 0.150 31.381 31.700 -0.781 0.000 0.999 339 R N -0.117 120.322 120.500 -0.102 0.000 2.540 339 R HA 0.664 5.005 4.340 0.001 0.000 0.287 339 R C -0.017 176.286 176.300 0.005 0.000 0.980 339 R CA -0.630 55.442 56.100 -0.047 0.000 0.966 339 R CB 1.088 31.350 30.300 -0.063 0.000 1.106 339 R HN -0.023 nan 8.270 nan 0.000 0.480 340 M N 1.628 121.221 119.600 -0.012 0.000 2.327 340 M HA 0.463 4.943 4.480 0.001 0.000 0.298 340 M C -0.574 175.718 176.300 -0.013 0.000 1.065 340 M CA -0.189 55.130 55.300 0.033 0.000 0.916 340 M CB 2.535 35.085 32.600 -0.082 0.000 1.630 340 M HN 0.345 nan 8.290 nan 0.000 0.442 341 R N 0.608 121.141 120.500 0.055 0.000 2.888 341 R HA 0.837 5.177 4.340 0.001 0.000 0.264 341 R C -1.575 174.754 176.300 0.049 0.000 1.045 341 R CA -1.113 54.997 56.100 0.016 0.000 0.962 341 R CB 2.586 32.897 30.300 0.018 0.000 1.210 341 R HN 0.498 nan 8.270 nan 0.000 0.479 342 V N 1.260 121.180 119.914 0.010 0.000 2.612 342 V HA 0.412 4.533 4.120 0.001 0.000 0.301 342 V C -0.377 175.766 176.094 0.081 0.000 1.046 342 V CA -0.280 62.035 62.300 0.025 0.000 0.946 342 V CB 1.629 33.403 31.823 -0.082 0.000 1.003 342 V HN 0.634 nan 8.190 nan 0.000 0.459 343 K N 0.000 120.466 120.400 0.110 0.000 2.780 343 K HA 0.000 4.320 4.320 0.001 0.000 0.191 343 K CA 0.000 56.349 56.287 0.103 0.000 0.838 343 K CB 0.000 32.551 32.500 0.085 0.000 1.064 343 K HN 0.000 nan 8.250 nan 0.000 0.543