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 1l9o_1_C DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLAGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.607 177.584 0.038 0.000 1.274 4 A CA 0.000 52.078 52.037 0.068 0.000 0.836 4 A CB 0.000 19.072 19.000 0.120 0.000 0.831 5 T N -0.260 114.300 114.554 0.011 0.000 2.816 5 T HA 0.611 4.961 4.350 0.001 0.000 0.282 5 T C 1.506 176.187 174.700 -0.031 0.000 0.993 5 T CA 0.316 62.413 62.100 -0.005 0.000 0.994 5 T CB 1.323 70.186 68.868 -0.008 0.000 1.025 5 T HN 2.003 nan 8.240 nan 0.000 0.529 6 A N 0.967 123.767 122.820 -0.034 0.000 1.933 6 A HA 0.159 4.479 4.320 0.001 0.000 0.218 6 A C 2.633 180.177 177.584 -0.067 0.000 1.175 6 A CA 1.858 53.861 52.037 -0.056 0.000 0.628 6 A CB -1.558 17.418 19.000 -0.040 0.000 0.814 6 A HN 1.234 nan 8.150 nan 0.000 0.444 7 A N -0.200 122.592 122.820 -0.047 0.000 1.902 7 A HA -0.170 4.150 4.320 0.001 0.000 0.217 7 A C 1.914 179.466 177.584 -0.054 0.000 1.181 7 A CA 1.658 53.668 52.037 -0.045 0.000 0.623 7 A CB -0.533 18.449 19.000 -0.030 0.000 0.818 7 A HN 0.633 nan 8.150 nan 0.000 0.443 8 E N -0.327 119.844 120.200 -0.048 0.000 2.077 8 E HA -0.148 4.203 4.350 0.001 0.000 0.193 8 E C 1.862 178.411 176.600 -0.084 0.000 0.989 8 E CA 1.226 57.599 56.400 -0.046 0.000 0.800 8 E CB -0.288 29.400 29.700 -0.021 0.000 0.746 8 E HN 0.706 nan 8.360 nan 0.000 0.452 9 I N 1.070 121.556 120.570 -0.141 0.000 2.226 9 I HA -0.251 3.920 4.170 0.001 0.000 0.245 9 I C 2.515 178.505 176.117 -0.211 0.000 1.100 9 I CA 0.884 62.019 61.300 -0.276 0.000 1.374 9 I CB -0.304 37.441 38.000 -0.425 0.000 1.057 9 I HN 0.079 nan 8.210 nan 0.000 0.413 10 A N 0.640 123.371 122.820 -0.147 0.000 2.024 10 A HA -0.131 4.190 4.320 0.001 0.000 0.220 10 A C 2.369 179.900 177.584 -0.087 0.000 1.164 10 A CA 1.837 53.808 52.037 -0.110 0.000 0.643 10 A CB -0.615 18.337 19.000 -0.080 0.000 0.806 10 A HN 0.461 nan 8.150 nan 0.000 0.451 11 A N -0.907 121.867 122.820 -0.078 0.000 2.178 11 A HA 0.430 4.750 4.320 0.001 0.000 0.211 11 A C 0.903 178.454 177.584 -0.055 0.000 1.157 11 A CA -0.232 51.772 52.037 -0.057 0.000 0.780 11 A CB -0.278 18.696 19.000 -0.043 0.000 0.828 11 A HN 0.428 nan 8.150 nan 0.000 0.476 12 L N 1.693 122.873 121.223 -0.072 0.000 2.461 12 L HA 0.192 4.533 4.340 0.001 0.000 0.272 12 L C -1.816 175.024 176.870 -0.051 0.000 1.197 12 L CA -1.650 53.158 54.840 -0.054 0.000 0.836 12 L CB 0.184 42.206 42.059 -0.062 0.000 1.105 12 L HN 0.173 nan 8.230 nan 0.000 0.477 13 P HA 0.176 nan 4.420 nan 0.000 0.272 13 P C -1.032 176.241 177.300 -0.046 0.000 1.223 13 P CA -0.230 62.847 63.100 -0.038 0.000 0.784 13 P CB 0.764 32.446 31.700 -0.030 0.000 0.923 14 R N 1.071 121.538 120.500 -0.055 0.000 2.589 14 R HA 0.453 4.793 4.340 0.001 0.000 0.293 14 R C -0.058 176.195 176.300 -0.078 0.000 0.963 14 R CA -0.666 55.391 56.100 -0.070 0.000 0.905 14 R CB 1.783 32.038 30.300 -0.075 0.000 1.144 14 R HN 0.521 nan 8.270 nan 0.000 0.459 15 Q N 2.645 122.382 119.800 -0.106 0.000 2.274 15 Q HA 0.270 4.611 4.340 0.001 0.000 0.268 15 Q C -1.402 174.479 176.000 -0.199 0.000 1.015 15 Q CA -0.780 54.949 55.803 -0.124 0.000 0.775 15 Q CB 1.597 30.274 28.738 -0.102 0.000 1.256 15 Q HN 0.376 nan 8.270 nan 0.000 0.442 16 K N 2.603 122.895 120.400 -0.181 0.000 2.248 16 K HA 0.403 4.723 4.320 0.001 0.000 0.281 16 K C -0.818 175.619 176.600 -0.271 0.000 1.054 16 K CA -0.537 55.615 56.287 -0.226 0.000 0.903 16 K CB 1.703 34.118 32.500 -0.141 0.000 1.077 16 K HN 0.336 nan 8.250 nan 0.000 0.474 17 V N 3.703 123.349 119.914 -0.448 0.000 2.532 17 V HA 0.115 4.235 4.120 0.001 0.000 0.295 17 V C 0.010 175.953 176.094 -0.253 0.000 1.041 17 V CA -0.802 61.229 62.300 -0.449 0.000 0.926 17 V CB 1.611 32.904 31.823 -0.883 0.000 0.992 17 V HN 0.761 nan 8.190 nan 0.000 0.457 18 E N 5.380 125.502 120.200 -0.130 0.000 2.109 18 E HA 0.427 4.777 4.350 0.001 0.000 0.278 18 E C -0.872 175.766 176.600 0.063 0.000 0.954 18 E CA -0.623 55.769 56.400 -0.014 0.000 0.779 18 E CB 1.523 31.229 29.700 0.010 0.000 1.093 18 E HN 0.486 nan 8.360 nan 0.000 0.401 19 L N 2.302 123.603 121.223 0.130 0.000 2.439 19 L HA 0.280 4.620 4.340 0.001 0.000 0.269 19 L C 0.537 177.533 176.870 0.210 0.000 1.179 19 L CA -0.745 54.231 54.840 0.226 0.000 0.828 19 L CB 0.959 43.159 42.059 0.234 0.000 1.106 19 L HN 0.502 nan 8.230 nan 0.000 0.467 20 V N -1.950 118.119 119.914 0.258 0.000 2.864 20 V HA 0.518 4.639 4.120 0.001 0.000 0.314 20 V C -0.689 175.551 176.094 0.245 0.000 1.073 20 V CA -1.114 61.320 62.300 0.223 0.000 0.956 20 V CB 1.944 33.902 31.823 0.224 0.000 1.023 20 V HN 0.523 nan 8.190 nan 0.000 0.435 21 D N 3.211 123.750 120.400 0.231 0.000 2.389 21 D HA 0.387 5.028 4.640 0.001 0.000 0.247 21 D C -2.457 174.003 176.300 0.266 0.000 1.128 21 D CA -1.074 53.062 54.000 0.227 0.000 0.884 21 D CB 1.068 41.981 40.800 0.189 0.000 1.194 21 D HN 0.497 nan 8.370 nan 0.000 0.441 22 P HA 0.048 nan 4.420 nan 0.000 0.269 22 P C -1.811 175.481 177.300 -0.014 0.000 1.217 22 P CA -0.825 62.329 63.100 0.091 0.000 0.783 22 P CB 0.179 31.870 31.700 -0.016 0.000 0.898 23 P HA 0.028 nan 4.420 nan 0.000 0.249 23 P C -0.238 176.980 177.300 -0.137 0.000 1.229 23 P CA 0.389 63.343 63.100 -0.243 0.000 0.788 23 P CB 0.064 31.527 31.700 -0.396 0.000 1.072 24 F N 0.041 120.094 119.950 0.172 0.000 2.403 24 F HA 0.242 4.769 4.527 0.001 0.000 0.320 24 F C 1.133 177.008 175.800 0.126 0.000 1.176 24 F CA -0.491 57.592 58.000 0.137 0.000 1.206 24 F CB 0.455 39.523 39.000 0.115 0.000 1.235 24 F HN -0.354 nan 8.300 nan 0.000 0.565 25 V N 0.506 120.586 119.914 0.277 0.000 2.656 25 V HA 0.204 4.324 4.120 0.001 0.000 0.307 25 V C -0.024 176.183 176.094 0.190 0.000 1.051 25 V CA -1.105 61.290 62.300 0.158 0.000 0.893 25 V CB 1.510 33.360 31.823 0.044 0.000 0.999 25 V HN 0.809 nan 8.190 nan 0.000 0.426 26 H N 2.781 121.993 119.070 0.236 0.000 2.913 26 H HA 0.430 4.986 4.556 0.001 0.000 0.365 26 H C 0.231 175.741 175.328 0.303 0.000 1.155 26 H CA 0.009 56.197 56.048 0.233 0.000 1.417 26 H CB 0.873 30.772 29.762 0.229 0.000 1.386 26 H HN 0.795 nan 8.280 nan 0.000 0.614 27 A N 3.136 126.200 122.820 0.408 0.000 2.511 27 A HA 0.200 4.520 4.320 0.001 0.000 0.242 27 A C 0.138 177.973 177.584 0.420 0.000 1.069 27 A CA 0.428 52.628 52.037 0.272 0.000 0.763 27 A CB -0.315 18.779 19.000 0.156 0.000 1.001 27 A HN 1.047 nan 8.150 nan 0.000 0.498 28 H N -0.686 118.481 119.070 0.163 0.000 2.932 28 H HA 0.670 5.227 4.556 0.001 0.000 0.307 28 H C -1.202 174.198 175.328 0.122 0.000 1.391 28 H CA -0.300 55.853 56.048 0.175 0.000 1.130 28 H CB 0.745 30.594 29.762 0.144 0.000 1.836 28 H HN 0.848 nan 8.280 nan 0.000 0.522 29 S N 0.092 115.926 115.700 0.223 0.000 2.502 29 S HA 0.224 4.695 4.470 0.001 0.000 0.304 29 S C 0.580 175.337 174.600 0.262 0.000 1.097 29 S CA -0.792 57.464 58.200 0.094 0.000 1.045 29 S CB 2.895 66.127 63.200 0.053 0.000 1.019 29 S HN 0.707 nan 8.310 nan 0.000 0.481 30 Q N 1.129 120.980 119.800 0.085 0.000 2.050 30 Q HA -0.001 4.339 4.340 0.001 0.000 0.202 30 Q C 0.143 176.274 176.000 0.218 0.000 0.980 30 Q CA 1.209 57.078 55.803 0.109 0.000 0.840 30 Q CB -0.107 28.513 28.738 -0.196 0.000 0.898 30 Q HN 0.668 nan 8.270 nan 0.000 0.424 31 V N 1.454 121.398 119.914 0.050 0.000 2.465 31 V HA 0.317 4.437 4.120 0.001 0.000 0.279 31 V C -0.012 175.979 176.094 -0.172 0.000 1.045 31 V CA -0.697 61.593 62.300 -0.018 0.000 0.938 31 V CB 0.992 32.786 31.823 -0.048 0.000 0.986 31 V HN 0.267 nan 8.190 nan 0.000 0.467 32 A N 4.550 127.107 122.820 -0.438 0.000 2.531 32 A HA 0.203 4.524 4.320 0.001 0.000 0.236 32 A C 0.363 177.781 177.584 -0.276 0.000 1.062 32 A CA 0.002 51.636 52.037 -0.672 0.000 0.760 32 A CB -0.067 18.563 19.000 -0.618 0.000 0.995 32 A HN 0.880 nan 8.150 nan 0.000 0.501 33 E N 1.377 121.452 120.200 -0.207 0.000 2.035 33 E HA 0.480 4.830 4.350 0.001 0.000 0.271 33 E C 0.598 177.146 176.600 -0.087 0.000 0.953 33 E CA 0.478 56.813 56.400 -0.107 0.000 0.777 33 E CB 0.739 30.399 29.700 -0.068 0.000 1.104 33 E HN 1.326 nan 8.360 nan 0.000 0.408 34 G N 2.169 110.924 108.800 -0.075 0.000 2.660 34 G HA2 -0.131 3.830 3.960 0.001 0.000 0.247 34 G HA3 -0.131 3.830 3.960 0.001 0.000 0.247 34 G C 0.254 175.124 174.900 -0.050 0.000 1.328 34 G CA -0.786 44.282 45.100 -0.052 0.000 0.884 34 G HN 0.660 nan 8.290 nan 0.000 0.531 35 G N -0.273 108.510 108.800 -0.029 0.000 2.535 35 G HA2 0.681 4.641 3.960 0.001 0.000 0.282 35 G HA3 0.681 4.641 3.960 0.001 0.000 0.282 35 G C -2.153 172.746 174.900 -0.001 0.000 1.350 35 G CA -0.304 44.787 45.100 -0.015 0.000 1.039 35 G HN 0.703 nan 8.290 nan 0.000 0.509 36 P HA 0.162 nan 4.420 nan 0.000 0.265 36 P C -0.466 176.875 177.300 0.069 0.000 1.187 36 P CA 0.476 63.610 63.100 0.057 0.000 0.766 36 P CB 0.443 32.201 31.700 0.096 0.000 0.820 37 K N 0.221 120.669 120.400 0.080 0.000 2.466 37 K HA 0.684 5.004 4.320 0.001 0.000 0.260 37 K C -1.399 175.253 176.600 0.087 0.000 1.011 37 K CA -1.195 55.125 56.287 0.054 0.000 0.871 37 K CB 1.167 33.675 32.500 0.012 0.000 1.404 37 K HN -0.041 nan 8.250 nan 0.000 0.450 38 V N 2.070 121.997 119.914 0.021 0.000 2.318 38 V HA 0.175 4.296 4.120 0.001 0.000 0.271 38 V C -0.548 175.510 176.094 -0.060 0.000 1.030 38 V CA -0.802 61.500 62.300 0.003 0.000 0.844 38 V CB 1.186 32.968 31.823 -0.068 0.000 1.015 38 V HN 0.510 nan 8.190 nan 0.000 0.460 39 V N 5.334 125.205 119.914 -0.071 0.000 2.406 39 V HA 0.319 4.439 4.120 0.001 0.000 0.272 39 V C 0.296 176.217 176.094 -0.289 0.000 1.043 39 V CA -0.594 61.590 62.300 -0.193 0.000 0.915 39 V CB 0.925 32.675 31.823 -0.122 0.000 0.988 39 V HN 0.875 nan 8.190 nan 0.000 0.466 40 E N 4.598 124.558 120.200 -0.400 0.000 2.197 40 E HA 0.639 4.989 4.350 0.001 0.000 0.281 40 E C -1.351 174.924 176.600 -0.541 0.000 0.995 40 E CA -0.251 55.958 56.400 -0.318 0.000 0.808 40 E CB 1.543 31.128 29.700 -0.191 0.000 1.093 40 E HN 0.547 nan 8.360 nan 0.000 0.394 41 F N 0.358 120.266 119.950 -0.069 0.000 2.588 41 F HA 0.453 4.981 4.527 0.000 0.000 0.314 41 F C 0.104 175.890 175.800 -0.022 0.000 1.069 41 F CA -0.746 57.221 58.000 -0.055 0.000 0.931 41 F CB 2.487 41.455 39.000 -0.053 0.000 1.260 41 F HN 0.160 nan 8.300 nan 0.000 0.465 42 T N 3.323 117.990 114.554 0.188 0.000 2.881 42 T HA 0.679 5.030 4.350 0.001 0.000 0.290 42 T C -0.770 174.007 174.700 0.128 0.000 1.000 42 T CA -0.656 61.518 62.100 0.124 0.000 0.978 42 T CB 1.292 70.205 68.868 0.075 0.000 0.997 42 T HN 0.422 nan 8.240 nan 0.000 0.443 43 M N 2.843 122.515 119.600 0.119 0.000 2.326 43 M HA 0.467 4.948 4.480 0.001 0.000 0.292 43 M C -1.146 175.234 176.300 0.133 0.000 1.081 43 M CA -0.955 54.424 55.300 0.131 0.000 0.919 43 M CB 2.526 35.210 32.600 0.141 0.000 1.634 43 M HN 0.245 nan 8.290 nan 0.000 0.451 44 V N 4.168 124.150 119.914 0.113 0.000 2.439 44 V HA 0.459 4.580 4.120 0.001 0.000 0.282 44 V C 0.027 176.163 176.094 0.069 0.000 1.039 44 V CA -0.591 61.759 62.300 0.084 0.000 0.913 44 V CB 1.691 33.551 31.823 0.061 0.000 0.983 44 V HN 0.696 nan 8.190 nan 0.000 0.460 45 I N 4.657 125.239 120.570 0.020 0.000 2.395 45 I HA 0.314 4.485 4.170 0.001 0.000 0.289 45 I C 0.174 176.231 176.117 -0.101 0.000 1.023 45 I CA -0.049 61.189 61.300 -0.105 0.000 1.350 45 I CB 0.652 38.505 38.000 -0.246 0.000 1.409 45 I HN 0.562 nan 8.210 nan 0.000 0.507 46 E N 6.717 126.845 120.200 -0.120 0.000 2.185 46 E HA 0.303 4.653 4.350 0.001 0.000 0.261 46 E C -1.032 175.501 176.600 -0.111 0.000 0.879 46 E CA -0.539 55.814 56.400 -0.079 0.000 0.756 46 E CB 1.760 31.439 29.700 -0.035 0.000 1.152 46 E HN 0.523 nan 8.360 nan 0.000 0.416 47 E N 3.378 123.532 120.200 -0.078 0.000 2.152 47 E HA 0.194 4.544 4.350 0.001 0.000 0.285 47 E C -0.087 176.491 176.600 -0.038 0.000 1.043 47 E CA -0.144 56.218 56.400 -0.062 0.000 0.839 47 E CB 0.850 30.552 29.700 0.004 0.000 1.069 47 E HN 0.350 nan 8.360 nan 0.000 0.399 48 K N 1.806 122.165 120.400 -0.068 0.000 2.556 48 K HA 0.424 4.745 4.320 0.001 0.000 0.274 48 K C -0.933 175.567 176.600 -0.167 0.000 0.966 48 K CA -1.078 55.159 56.287 -0.084 0.000 0.865 48 K CB 1.620 34.080 32.500 -0.067 0.000 1.444 48 K HN 0.040 nan 8.250 nan 0.000 0.433 49 K N 1.863 122.135 120.400 -0.214 0.000 2.249 49 K HA 0.363 4.683 4.320 0.001 0.000 0.280 49 K C -0.061 176.411 176.600 -0.213 0.000 1.033 49 K CA -0.477 55.621 56.287 -0.315 0.000 0.946 49 K CB 0.548 32.870 32.500 -0.297 0.000 1.005 49 K HN 0.603 nan 8.250 nan 0.000 0.469 50 I N -1.233 119.193 120.570 -0.239 0.000 2.730 50 I HA 0.415 4.585 4.170 0.001 0.000 0.298 50 I C -0.696 175.286 176.117 -0.224 0.000 1.089 50 I CA -1.321 59.864 61.300 -0.191 0.000 1.041 50 I CB 1.951 39.849 38.000 -0.170 0.000 1.235 50 I HN 0.078 nan 8.210 nan 0.000 0.423 51 V N 5.894 125.705 119.914 -0.171 0.000 2.370 51 V HA 0.274 4.394 4.120 0.001 0.000 0.279 51 V C 0.985 176.972 176.094 -0.178 0.000 1.029 51 V CA -0.360 61.838 62.300 -0.171 0.000 0.870 51 V CB 1.331 33.088 31.823 -0.111 0.000 0.984 51 V HN 0.843 nan 8.190 nan 0.000 0.451 52 I N 0.557 120.975 120.570 -0.254 0.000 3.968 52 I HA 0.412 4.582 4.170 0.001 0.000 0.328 52 I C 0.189 176.219 176.117 -0.146 0.000 1.290 52 I CA 0.034 61.192 61.300 -0.236 0.000 1.163 52 I CB 0.439 38.181 38.000 -0.429 0.000 1.024 52 I HN 0.670 nan 8.210 nan 0.000 0.413 53 D N -0.327 120.005 120.400 -0.114 0.000 2.643 53 D HA 0.105 4.746 4.640 0.001 0.000 0.283 53 D C -0.195 176.096 176.300 -0.015 0.000 1.242 53 D CA -0.347 53.639 54.000 -0.022 0.000 0.863 53 D CB 0.511 41.352 40.800 0.068 0.000 1.382 53 D HN 0.048 nan 8.370 nan 0.000 0.444 54 D N -0.940 119.465 120.400 0.009 0.000 2.363 54 D HA 0.128 4.769 4.640 0.001 0.000 0.226 54 D C 1.107 177.419 176.300 0.020 0.000 1.020 54 D CA 0.413 54.418 54.000 0.008 0.000 0.892 54 D CB -0.285 40.521 40.800 0.011 0.000 0.900 54 D HN 0.447 nan 8.370 nan 0.000 0.531 55 A N -0.193 122.650 122.820 0.037 0.000 2.345 55 A HA 0.581 4.901 4.320 0.001 0.000 0.225 55 A C 1.830 179.438 177.584 0.040 0.000 1.243 55 A CA 0.142 52.213 52.037 0.058 0.000 0.875 55 A CB -0.544 18.528 19.000 0.120 0.000 0.929 55 A HN 0.501 nan 8.150 nan 0.000 0.502 56 G N -0.371 108.431 108.800 0.002 0.000 2.160 56 G HA2 -0.240 3.720 3.960 0.001 0.000 0.251 56 G HA3 -0.240 3.720 3.960 0.001 0.000 0.251 56 G C 0.319 175.192 174.900 -0.045 0.000 1.008 56 G CA 0.430 45.516 45.100 -0.023 0.000 0.724 56 G HN 0.591 nan 8.290 nan 0.000 0.514 57 T N 1.080 115.591 114.554 -0.071 0.000 2.902 57 T HA 0.406 4.757 4.350 0.001 0.000 0.301 57 T C 0.433 174.995 174.700 -0.230 0.000 1.012 57 T CA 0.531 62.540 62.100 -0.153 0.000 1.151 57 T CB 1.102 69.767 68.868 -0.337 0.000 0.946 57 T HN 0.486 nan 8.240 nan 0.000 0.542 58 E N 1.423 121.512 120.200 -0.185 0.000 2.202 58 E HA 0.625 4.976 4.350 0.001 0.000 0.272 58 E C -0.953 175.494 176.600 -0.254 0.000 0.951 58 E CA -0.872 55.402 56.400 -0.211 0.000 0.813 58 E CB 1.986 31.611 29.700 -0.124 0.000 1.151 58 E HN 0.232 nan 8.360 nan 0.000 0.398 59 V N 2.189 121.887 119.914 -0.359 0.000 2.735 59 V HA 0.137 4.258 4.120 0.001 0.000 0.310 59 V C -0.660 175.254 176.094 -0.300 0.000 1.061 59 V CA -0.781 61.295 62.300 -0.373 0.000 0.913 59 V CB 1.923 33.257 31.823 -0.816 0.000 1.005 59 V HN 0.707 nan 8.190 nan 0.000 0.428 60 H N 3.576 122.557 119.070 -0.149 0.000 3.008 60 H HA 0.437 4.994 4.556 0.001 0.000 0.268 60 H C 0.385 175.611 175.328 -0.170 0.000 1.323 60 H CA 0.074 56.053 56.048 -0.115 0.000 1.401 60 H CB 1.060 30.789 29.762 -0.056 0.000 1.556 60 H HN 0.782 nan 8.280 nan 0.000 0.502 61 A N 4.217 126.951 122.820 -0.145 0.000 2.371 61 A HA 0.353 4.673 4.320 0.001 0.000 0.257 61 A C 0.457 177.950 177.584 -0.151 0.000 1.089 61 A CA -0.304 51.660 52.037 -0.121 0.000 0.794 61 A CB 0.365 19.309 19.000 -0.093 0.000 1.029 61 A HN 0.738 nan 8.150 nan 0.000 0.488 62 M N 2.651 122.132 119.600 -0.199 0.000 2.016 62 M HA 0.402 4.882 4.480 0.001 0.000 0.315 62 M C -0.119 175.995 176.300 -0.310 0.000 0.930 62 M CA 0.033 55.145 55.300 -0.313 0.000 0.899 62 M CB 1.322 33.679 32.600 -0.406 0.000 1.401 62 M HN 0.728 nan 8.290 nan 0.000 0.386 63 A N 2.707 125.381 122.820 -0.242 0.000 2.258 63 A HA 0.735 5.055 4.320 0.001 0.000 0.316 63 A C -0.790 176.732 177.584 -0.103 0.000 1.279 63 A CA -0.468 51.489 52.037 -0.134 0.000 0.876 63 A CB 0.268 19.247 19.000 -0.036 0.000 1.170 63 A HN 0.634 nan 8.150 nan 0.000 0.520 64 F N 2.249 122.204 119.950 0.007 0.000 2.543 64 F HA 0.137 4.665 4.527 0.001 0.000 0.375 64 F C 1.454 177.291 175.800 0.062 0.000 1.075 64 F CA 1.199 59.225 58.000 0.044 0.000 1.225 64 F CB 0.230 39.321 39.000 0.152 0.000 1.099 64 F HN 0.853 nan 8.300 nan 0.000 0.561 65 N N 1.976 120.821 118.700 0.242 0.000 2.778 65 N HA -0.232 4.509 4.740 0.001 0.000 0.249 65 N C 0.958 176.540 175.510 0.119 0.000 1.069 65 N CA 1.420 54.571 53.050 0.167 0.000 0.831 65 N CB -1.070 37.530 38.487 0.188 0.000 1.142 65 N HN 1.132 nan 8.380 nan 0.000 0.573 66 G N -2.701 106.151 108.800 0.086 0.000 2.179 66 G HA2 -0.285 3.676 3.960 0.001 0.000 0.260 66 G HA3 -0.285 3.676 3.960 0.001 0.000 0.260 66 G C 0.146 175.079 174.900 0.055 0.000 0.977 66 G CA 1.375 46.505 45.100 0.049 0.000 0.641 66 G HN 1.378 nan 8.290 nan 0.000 0.533 67 T N -2.800 111.808 114.554 0.090 0.000 2.930 67 T HA 0.745 5.095 4.350 0.001 0.000 0.290 67 T C -0.729 174.024 174.700 0.088 0.000 1.052 67 T CA -0.500 61.650 62.100 0.083 0.000 1.017 67 T CB 3.059 71.987 68.868 0.101 0.000 1.137 67 T HN 0.879 nan 8.240 nan 0.000 0.511 68 V N 3.554 123.504 119.914 0.060 0.000 2.419 68 V HA 0.476 4.597 4.120 0.001 0.000 0.287 68 V C -2.173 173.919 176.094 -0.004 0.000 1.017 68 V CA -1.764 60.567 62.300 0.052 0.000 0.844 68 V CB 1.569 33.445 31.823 0.088 0.000 1.011 68 V HN 0.861 nan 8.190 nan 0.000 0.429 69 P HA 0.230 nan 4.420 nan 0.000 0.275 69 P C 0.353 177.725 177.300 0.119 0.000 1.266 69 P CA 0.041 63.145 63.100 0.007 0.000 0.793 69 P CB 1.038 32.696 31.700 -0.070 0.000 1.074 70 G N 0.487 109.397 108.800 0.182 0.000 2.636 70 G HA2 0.302 4.262 3.960 0.001 0.000 0.246 70 G HA3 0.302 4.262 3.960 0.001 0.000 0.246 70 G C -2.257 172.825 174.900 0.303 0.000 1.216 70 G CA -0.979 44.301 45.100 0.301 0.000 0.854 70 G HN 0.431 nan 8.290 nan 0.000 0.572 71 P HA 0.112 nan 4.420 nan 0.000 0.272 71 P C -0.423 177.006 177.300 0.215 0.000 1.230 71 P CA -0.544 62.725 63.100 0.282 0.000 0.788 71 P CB 1.175 33.019 31.700 0.239 0.000 0.949 72 L N 2.708 124.001 121.223 0.117 0.000 2.319 72 L HA 0.275 4.615 4.340 0.001 0.000 0.280 72 L C 0.198 177.070 176.870 0.002 0.000 1.099 72 L CA 0.187 54.954 54.840 -0.122 0.000 0.828 72 L CB -0.141 41.747 42.059 -0.284 0.000 1.150 72 L HN 0.298 nan 8.230 nan 0.000 0.442 73 M N 5.237 124.794 119.600 -0.072 0.000 2.238 73 M HA 0.461 4.941 4.480 0.001 0.000 0.350 73 M C -1.030 175.265 176.300 -0.007 0.000 1.138 73 M CA -0.679 54.525 55.300 -0.161 0.000 1.040 73 M CB 1.768 33.897 32.600 -0.785 0.000 1.639 73 M HN 0.266 nan 8.290 nan 0.000 0.451 74 V N 4.575 124.665 119.914 0.294 0.000 2.448 74 V HA 0.713 4.833 4.120 0.001 0.000 0.295 74 V C -0.169 176.061 176.094 0.228 0.000 1.025 74 V CA -0.680 61.649 62.300 0.049 0.000 0.859 74 V CB 1.580 33.182 31.823 -0.369 0.000 0.988 74 V HN 0.769 nan 8.190 nan 0.000 0.431 75 V N 1.957 121.904 119.914 0.055 0.000 3.105 75 V HA 0.744 4.865 4.120 0.001 0.000 0.311 75 V C -1.045 174.967 176.094 -0.136 0.000 1.287 75 V CA -0.894 61.449 62.300 0.071 0.000 1.066 75 V CB 2.264 34.129 31.823 0.070 0.000 1.105 75 V HN 0.809 nan 8.190 nan 0.000 0.462 76 H N -0.438 118.664 119.070 0.054 0.000 2.670 76 H HA 0.564 5.120 4.556 0.001 0.000 0.361 76 H C -0.258 175.078 175.328 0.012 0.000 1.169 76 H CA -0.312 55.763 56.048 0.046 0.000 1.198 76 H CB 1.362 31.148 29.762 0.039 0.000 1.700 76 H HN 0.900 nan 8.280 nan 0.000 0.542 77 Q N 1.232 121.113 119.800 0.135 0.000 2.283 77 Q HA -0.097 4.244 4.340 0.001 0.000 0.301 77 Q C -0.404 175.602 176.000 0.011 0.000 1.063 77 Q CA 0.624 56.465 55.803 0.064 0.000 0.952 77 Q CB 0.148 28.936 28.738 0.084 0.000 1.166 77 Q HN 0.717 nan 8.270 nan 0.000 0.381 78 D N 1.731 122.084 120.400 -0.078 0.000 3.070 78 D HA -0.164 4.476 4.640 0.001 0.000 0.210 78 D C -0.899 175.262 176.300 -0.231 0.000 1.103 78 D CA 1.104 55.005 54.000 -0.165 0.000 0.980 78 D CB -0.567 40.185 40.800 -0.081 0.000 1.100 78 D HN 0.585 nan 8.370 nan 0.000 0.423 79 D N -0.987 119.313 120.400 -0.167 0.000 2.387 79 D HA 0.356 4.997 4.640 0.001 0.000 0.251 79 D C 0.266 176.370 176.300 -0.327 0.000 1.141 79 D CA 0.044 53.982 54.000 -0.104 0.000 0.987 79 D CB 0.384 41.179 40.800 -0.007 0.000 1.116 79 D HN -0.017 nan 8.370 nan 0.000 0.491 80 Y N 0.006 120.215 120.300 -0.152 0.000 2.377 80 Y HA 0.420 4.970 4.550 0.000 0.000 0.339 80 Y C 0.031 175.732 175.900 -0.331 0.000 1.011 80 Y CA -0.812 57.134 58.100 -0.256 0.000 1.093 80 Y CB 1.459 39.814 38.460 -0.176 0.000 1.201 80 Y HN 0.088 nan 8.280 nan 0.000 0.455 81 L N 3.470 124.385 121.223 -0.513 0.000 2.287 81 L HA 0.508 4.848 4.340 0.001 0.000 0.287 81 L C -0.737 175.917 176.870 -0.361 0.000 1.022 81 L CA -0.443 54.115 54.840 -0.469 0.000 0.814 81 L CB 1.062 42.581 42.059 -0.899 0.000 1.217 81 L HN 0.724 nan 8.230 nan 0.000 0.420 82 E N 5.774 125.915 120.200 -0.097 0.000 2.141 82 E HA 0.303 4.653 4.350 0.001 0.000 0.259 82 E C -1.592 175.044 176.600 0.059 0.000 0.883 82 E CA -0.551 55.827 56.400 -0.037 0.000 0.744 82 E CB 1.401 31.077 29.700 -0.040 0.000 1.150 82 E HN 0.568 nan 8.360 nan 0.000 0.420 83 L N 4.311 125.582 121.223 0.080 0.000 2.282 83 L HA 0.459 4.799 4.340 0.001 0.000 0.288 83 L C -0.786 176.155 176.870 0.118 0.000 1.033 83 L CA -0.284 54.643 54.840 0.146 0.000 0.807 83 L CB 1.765 43.945 42.059 0.202 0.000 1.209 83 L HN 0.549 nan 8.230 nan 0.000 0.423 84 T N 5.958 120.577 114.554 0.108 0.000 2.753 84 T HA 0.369 4.719 4.350 0.001 0.000 0.297 84 T C -0.386 174.375 174.700 0.102 0.000 0.981 84 T CA -0.243 61.910 62.100 0.087 0.000 0.956 84 T CB 0.967 69.873 68.868 0.064 0.000 0.936 84 T HN 0.333 nan 8.240 nan 0.000 0.463 85 L N 5.827 127.115 121.223 0.108 0.000 2.296 85 L HA 0.665 5.006 4.340 0.001 0.000 0.286 85 L C -1.050 175.886 176.870 0.110 0.000 1.023 85 L CA -0.488 54.428 54.840 0.126 0.000 0.812 85 L CB 0.755 42.905 42.059 0.153 0.000 1.223 85 L HN 0.593 nan 8.230 nan 0.000 0.421 86 I N 4.503 125.137 120.570 0.106 0.000 2.406 86 I HA 0.376 4.546 4.170 0.001 0.000 0.290 86 I C -0.581 175.584 176.117 0.080 0.000 0.999 86 I CA -0.623 60.727 61.300 0.084 0.000 1.124 86 I CB 1.764 39.805 38.000 0.069 0.000 1.289 86 I HN 0.543 nan 8.210 nan 0.000 0.441 87 N N 8.236 126.986 118.700 0.083 0.000 2.621 87 N HA 0.421 5.161 4.740 0.001 0.000 0.237 87 N C -2.744 172.810 175.510 0.074 0.000 0.997 87 N CA -2.172 50.934 53.050 0.093 0.000 0.918 87 N CB 1.204 39.775 38.487 0.139 0.000 1.122 87 N HN 0.135 nan 8.380 nan 0.000 0.510 88 P HA 0.033 nan 4.420 nan 0.000 0.268 88 P C 0.486 177.815 177.300 0.049 0.000 1.208 88 P CA 0.057 63.185 63.100 0.047 0.000 0.777 88 P CB 0.511 32.233 31.700 0.037 0.000 0.875 89 E N 0.332 120.556 120.200 0.040 0.000 2.333 89 E HA -0.163 4.188 4.350 0.001 0.000 0.198 89 E C 0.849 177.471 176.600 0.036 0.000 1.007 89 E CA 1.390 57.812 56.400 0.037 0.000 0.845 89 E CB -0.890 28.828 29.700 0.030 0.000 0.766 89 E HN 0.473 nan 8.360 nan 0.000 0.507 90 T N -1.621 112.955 114.554 0.036 0.000 3.085 90 T HA -0.003 4.347 4.350 0.001 0.000 0.263 90 T C 0.778 175.503 174.700 0.043 0.000 1.127 90 T CA -0.044 62.077 62.100 0.035 0.000 1.103 90 T CB -0.197 68.688 68.868 0.029 0.000 0.921 90 T HN -0.029 nan 8.240 nan 0.000 0.510 91 N N 2.034 120.766 118.700 0.053 0.000 2.445 91 N HA 0.278 5.018 4.740 0.001 0.000 0.264 91 N C 1.353 176.903 175.510 0.066 0.000 1.227 91 N CA 0.429 53.523 53.050 0.073 0.000 0.963 91 N CB 1.455 40.011 38.487 0.115 0.000 1.188 91 N HN 0.462 nan 8.380 nan 0.000 0.491 92 T N -2.855 111.741 114.554 0.069 0.000 2.985 92 T HA 0.349 4.700 4.350 0.001 0.000 0.254 92 T C 0.629 175.341 174.700 0.020 0.000 1.021 92 T CA 0.113 62.241 62.100 0.045 0.000 0.957 92 T CB 0.020 68.918 68.868 0.050 0.000 1.047 92 T HN 0.236 nan 8.240 nan 0.000 0.511 93 L N 1.312 122.527 121.223 -0.013 0.000 2.323 93 L HA 0.636 4.977 4.340 0.001 0.000 0.265 93 L C 0.072 176.763 176.870 -0.299 0.000 1.012 93 L CA -1.449 53.308 54.840 -0.138 0.000 0.820 93 L CB 1.945 43.886 42.059 -0.196 0.000 1.334 93 L HN 0.102 nan 8.230 nan 0.000 0.427 94 M N 1.655 121.116 119.600 -0.231 0.000 2.242 94 M HA 0.317 4.798 4.480 0.001 0.000 0.344 94 M C -1.099 174.977 176.300 -0.373 0.000 1.140 94 M CA 0.488 55.678 55.300 -0.182 0.000 1.160 94 M CB 0.336 32.889 32.600 -0.079 0.000 1.491 94 M HN 0.558 nan 8.290 nan 0.000 0.459 95 H N 2.272 121.381 119.070 0.065 0.000 2.977 95 H HA 0.578 5.135 4.556 0.001 0.000 0.350 95 H C -1.002 174.353 175.328 0.044 0.000 1.238 95 H CA -0.660 55.420 56.048 0.054 0.000 1.124 95 H CB 1.899 31.679 29.762 0.030 0.000 1.866 95 H HN 0.819 nan 8.280 nan 0.000 0.550 96 N N 0.371 119.194 118.700 0.205 0.000 3.449 96 N HA 0.378 5.118 4.740 0.001 0.000 0.312 96 N C -1.529 174.110 175.510 0.214 0.000 1.582 96 N CA -0.676 52.471 53.050 0.163 0.000 0.850 96 N CB 1.913 40.453 38.487 0.089 0.000 1.822 96 N HN 0.626 nan 8.380 nan 0.000 0.577 97 I N -0.477 120.167 120.570 0.123 0.000 2.644 97 I HA 0.344 4.514 4.170 0.001 0.000 0.291 97 I C -1.887 174.158 176.117 -0.120 0.000 1.180 97 I CA -0.475 60.832 61.300 0.012 0.000 1.040 97 I CB 1.841 39.749 38.000 -0.153 0.000 1.255 97 I HN 0.605 nan 8.210 nan 0.000 0.422 98 D N 7.355 127.597 120.400 -0.263 0.000 2.425 98 D HA 0.321 4.961 4.640 0.001 0.000 0.240 98 D C -1.536 174.572 176.300 -0.320 0.000 1.080 98 D CA -0.083 53.767 54.000 -0.251 0.000 0.836 98 D CB 0.868 41.464 40.800 -0.339 0.000 1.125 98 D HN 0.205 nan 8.370 nan 0.000 0.525 99 F N 2.915 122.736 119.950 -0.216 0.000 2.391 99 F HA 0.251 4.778 4.527 0.001 0.000 0.359 99 F C 1.900 177.602 175.800 -0.164 0.000 1.122 99 F CA -0.489 57.368 58.000 -0.239 0.000 1.120 99 F CB 1.120 39.791 39.000 -0.548 0.000 1.142 99 F HN 0.511 nan 8.300 nan 0.000 0.483 100 H N 1.995 121.072 119.070 0.012 0.000 2.521 100 H HA -0.090 4.466 4.556 0.001 0.000 0.286 100 H C 1.849 177.078 175.328 -0.164 0.000 1.034 100 H CA 0.566 56.634 56.048 0.034 0.000 1.278 100 H CB 0.470 30.366 29.762 0.223 0.000 1.386 100 H HN 0.749 nan 8.280 nan 0.000 0.567 101 A N 0.958 123.575 122.820 -0.338 0.000 2.167 101 A HA 0.285 4.606 4.320 0.001 0.000 0.214 101 A C 1.361 178.525 177.584 -0.699 0.000 1.151 101 A CA 0.481 51.868 52.037 -1.082 0.000 0.735 101 A CB 0.005 18.477 19.000 -0.881 0.000 0.802 101 A HN 0.309 nan 8.150 nan 0.000 0.467 102 A N -0.814 121.569 122.820 -0.727 0.000 2.269 102 A HA 0.626 4.946 4.320 0.001 0.000 0.319 102 A C -0.033 177.347 177.584 -0.339 0.000 1.110 102 A CA -0.193 51.376 52.037 -0.781 0.000 0.847 102 A CB 0.464 18.654 19.000 -1.350 0.000 1.161 102 A HN 0.146 nan 8.150 nan 0.000 0.497 103 T N 0.619 115.048 114.554 -0.207 0.000 2.791 103 T HA 0.673 5.024 4.350 0.001 0.000 0.288 103 T C 0.036 174.698 174.700 -0.063 0.000 0.999 103 T CA 0.558 62.598 62.100 -0.101 0.000 0.952 103 T CB 0.886 69.723 68.868 -0.053 0.000 0.938 103 T HN 2.163 nan 8.240 nan 0.000 0.444 104 G N 1.958 110.727 108.800 -0.052 0.000 2.576 104 G HA2 0.420 4.381 3.960 0.001 0.000 0.686 104 G HA3 0.420 4.381 3.960 0.001 0.000 0.686 104 G C 0.131 175.017 174.900 -0.023 0.000 1.242 104 G CA -0.357 44.728 45.100 -0.025 0.000 0.819 104 G HN 1.745 nan 8.290 nan 0.000 0.655 105 A N 0.141 122.958 122.820 -0.006 0.000 2.511 105 A HA 0.100 4.421 4.320 0.001 0.000 0.297 105 A C 1.485 179.069 177.584 -0.000 0.000 1.476 105 A CA 1.664 53.703 52.037 0.003 0.000 0.757 105 A CB -1.820 17.189 19.000 0.014 0.000 1.072 105 A HN 2.535 nan 8.150 nan 0.000 0.413 106 L N -3.260 117.960 121.223 -0.005 0.000 3.678 106 L HA -0.281 4.060 4.340 0.001 0.000 0.425 106 L C 1.590 178.450 176.870 -0.016 0.000 1.240 106 L CA 0.808 55.646 54.840 -0.003 0.000 0.876 106 L CB -2.041 40.026 42.059 0.013 0.000 1.766 106 L HN 2.359 nan 8.230 nan 0.000 0.917 107 G N -1.470 107.306 108.800 -0.041 0.000 2.153 107 G HA2 0.010 3.971 3.960 0.001 0.000 0.252 107 G HA3 0.010 3.971 3.960 0.001 0.000 0.252 107 G C 1.131 176.007 174.900 -0.039 0.000 0.994 107 G CA 0.759 45.815 45.100 -0.073 0.000 0.698 107 G HN 1.873 nan 8.290 nan 0.000 0.521 108 G N -1.996 106.800 108.800 -0.006 0.000 2.218 108 G HA2 0.115 4.075 3.960 0.001 0.000 0.216 108 G HA3 0.115 4.075 3.960 0.001 0.000 0.216 108 G C 1.952 176.883 174.900 0.052 0.000 0.994 108 G CA 1.044 46.175 45.100 0.052 0.000 0.637 108 G HN 1.841 nan 8.290 nan 0.000 0.505 109 G N 0.853 109.665 108.800 0.020 0.000 2.442 109 G HA2 0.177 4.138 3.960 0.001 0.000 0.219 109 G HA3 0.177 4.138 3.960 0.001 0.000 0.219 109 G C 1.717 176.636 174.900 0.032 0.000 1.141 109 G CA 1.793 46.906 45.100 0.021 0.000 0.763 109 G HN 1.502 nan 8.290 nan 0.000 0.554 110 G N 0.019 108.836 108.800 0.027 0.000 2.598 110 G HA2 0.120 4.080 3.960 0.001 0.000 0.215 110 G HA3 0.120 4.080 3.960 0.001 0.000 0.215 110 G C 1.381 176.301 174.900 0.033 0.000 1.131 110 G CA 0.218 45.334 45.100 0.027 0.000 0.785 110 G HN 0.447 nan 8.290 nan 0.000 0.539 111 L N 0.536 121.785 121.223 0.043 0.000 2.766 111 L HA 0.198 4.539 4.340 0.001 0.000 0.242 111 L C 1.623 178.530 176.870 0.062 0.000 1.136 111 L CA 0.696 55.566 54.840 0.050 0.000 0.933 111 L CB 0.629 42.721 42.059 0.054 0.000 1.241 111 L HN 0.225 nan 8.230 nan 0.000 0.522 112 T N -4.875 109.720 114.554 0.068 0.000 3.252 112 T HA 0.217 4.567 4.350 0.001 0.000 0.286 112 T C 0.327 175.075 174.700 0.081 0.000 1.013 112 T CA -0.414 61.737 62.100 0.084 0.000 0.914 112 T CB -0.050 68.883 68.868 0.109 0.000 1.131 112 T HN 0.067 nan 8.240 nan 0.000 0.529 113 E N 2.629 122.865 120.200 0.060 0.000 2.159 113 E HA 0.330 4.681 4.350 0.001 0.000 0.272 113 E C -0.003 176.629 176.600 0.053 0.000 1.138 113 E CA -0.202 56.229 56.400 0.051 0.000 0.915 113 E CB 0.322 30.039 29.700 0.028 0.000 1.028 113 E HN 0.702 nan 8.360 nan 0.000 0.423 114 I N 0.547 121.159 120.570 0.070 0.000 2.465 114 I HA 0.411 4.581 4.170 0.001 0.000 0.291 114 I C -0.365 175.789 176.117 0.061 0.000 1.014 114 I CA -1.006 60.335 61.300 0.069 0.000 1.093 114 I CB 1.595 39.648 38.000 0.088 0.000 1.267 114 I HN 0.180 nan 8.210 nan 0.000 0.431 115 N N 5.617 124.342 118.700 0.042 0.000 2.408 115 N HA 0.395 5.135 4.740 0.001 0.000 0.260 115 N C -2.608 172.931 175.510 0.048 0.000 1.242 115 N CA -1.274 51.794 53.050 0.030 0.000 0.959 115 N CB 0.539 39.038 38.487 0.019 0.000 1.201 115 N HN 0.444 nan 8.380 nan 0.000 0.511 116 P HA 0.024 nan 4.420 nan 0.000 0.265 116 P C 0.504 177.831 177.300 0.045 0.000 1.193 116 P CA 0.958 64.092 63.100 0.057 0.000 0.765 116 P CB 0.469 32.197 31.700 0.047 0.000 0.823 117 G N 1.523 110.352 108.800 0.048 0.000 2.176 117 G HA2 -0.189 3.771 3.960 0.001 0.000 0.232 117 G HA3 -0.189 3.771 3.960 0.001 0.000 0.232 117 G C -0.030 174.894 174.900 0.040 0.000 0.986 117 G CA -0.301 44.823 45.100 0.039 0.000 0.643 117 G HN 0.541 nan 8.290 nan 0.000 0.522 118 E N 0.028 120.257 120.200 0.048 0.000 2.281 118 E HA 0.663 5.013 4.350 0.001 0.000 0.262 118 E C -0.000 176.635 176.600 0.058 0.000 0.933 118 E CA -0.774 55.655 56.400 0.048 0.000 0.809 118 E CB 1.591 31.319 29.700 0.047 0.000 1.242 118 E HN 0.488 nan 8.360 nan 0.000 0.418 119 K N -0.499 119.934 120.400 0.055 0.000 2.495 119 K HA 0.723 5.044 4.320 0.001 0.000 0.268 119 K C -1.078 175.558 176.600 0.061 0.000 1.008 119 K CA -0.755 55.569 56.287 0.062 0.000 0.882 119 K CB 2.432 34.965 32.500 0.055 0.000 1.443 119 K HN 0.413 nan 8.250 nan 0.000 0.447 120 T N 0.367 114.963 114.554 0.070 0.000 2.840 120 T HA 0.517 4.867 4.350 0.001 0.000 0.317 120 T C -1.757 172.987 174.700 0.073 0.000 1.401 120 T CA -0.814 61.327 62.100 0.068 0.000 1.028 120 T CB 1.001 69.914 68.868 0.076 0.000 1.317 120 T HN 0.579 nan 8.240 nan 0.000 0.495 121 I N 3.834 124.443 120.570 0.064 0.000 2.439 121 I HA 0.519 4.690 4.170 0.001 0.000 0.285 121 I C -1.089 175.071 176.117 0.071 0.000 1.021 121 I CA -0.945 60.394 61.300 0.064 0.000 1.091 121 I CB 1.802 39.826 38.000 0.040 0.000 1.242 121 I HN 0.429 nan 8.210 nan 0.000 0.439 122 L N 7.437 128.718 121.223 0.096 0.000 2.329 122 L HA 0.619 4.960 4.340 0.001 0.000 0.279 122 L C -0.619 176.305 176.870 0.090 0.000 1.014 122 L CA -0.171 54.737 54.840 0.113 0.000 0.814 122 L CB 1.554 43.719 42.059 0.177 0.000 1.257 122 L HN 0.594 nan 8.230 nan 0.000 0.424 123 R N 4.557 125.108 120.500 0.085 0.000 2.561 123 R HA 0.658 4.999 4.340 0.001 0.000 0.297 123 R C -1.861 174.521 176.300 0.136 0.000 0.969 123 R CA -0.566 55.561 56.100 0.044 0.000 0.879 123 R CB 1.300 31.612 30.300 0.020 0.000 1.178 123 R HN 0.683 nan 8.270 nan 0.000 0.445 124 F N 0.744 120.669 119.950 -0.042 0.000 2.613 124 F HA 0.499 5.026 4.527 0.000 0.000 0.310 124 F C -1.373 174.372 175.800 -0.092 0.000 1.085 124 F CA -1.240 56.720 58.000 -0.066 0.000 0.945 124 F CB 1.333 40.229 39.000 -0.174 0.000 1.298 124 F HN 0.292 nan 8.300 nan 0.000 0.455 125 K N 2.289 122.713 120.400 0.040 0.000 2.276 125 K HA 0.672 4.993 4.320 0.001 0.000 0.285 125 K C -0.298 176.233 176.600 -0.114 0.000 1.062 125 K CA -0.520 55.566 56.287 -0.334 0.000 0.918 125 K CB 1.215 33.500 32.500 -0.359 0.000 1.055 125 K HN 0.931 nan 8.250 nan 0.000 0.477 126 A N 3.991 126.652 122.820 -0.266 0.000 3.037 126 A HA 0.045 4.365 4.320 0.001 0.000 0.272 126 A C 1.117 178.651 177.584 -0.083 0.000 1.723 126 A CA -0.180 51.801 52.037 -0.093 0.000 1.413 126 A CB -0.780 18.131 19.000 -0.148 0.000 1.112 126 A HN 0.930 nan 8.150 nan 0.000 0.606 127 T N -1.455 113.063 114.554 -0.060 0.000 3.035 127 T HA 0.053 4.404 4.350 0.001 0.000 0.268 127 T C 0.651 175.359 174.700 0.013 0.000 1.109 127 T CA 0.905 62.982 62.100 -0.040 0.000 1.119 127 T CB -0.205 68.643 68.868 -0.033 0.000 0.900 127 T HN 0.513 nan 8.240 nan 0.000 0.503 128 K N 2.644 123.065 120.400 0.035 0.000 2.292 128 K HA 0.451 4.771 4.320 0.001 0.000 0.257 128 K C -2.991 173.763 176.600 0.257 0.000 0.940 128 K CA -2.500 53.875 56.287 0.145 0.000 0.811 128 K CB 2.121 34.749 32.500 0.213 0.000 1.120 128 K HN 0.102 nan 8.250 nan 0.000 0.428 129 P HA 0.283 nan 4.420 nan 0.000 0.285 129 P C -0.231 177.113 177.300 0.073 0.000 1.259 129 P CA 0.018 63.276 63.100 0.263 0.000 0.794 129 P CB 1.521 33.385 31.700 0.273 0.000 0.940 130 G N 1.234 109.967 108.800 -0.112 0.000 2.369 130 G HA2 0.293 4.254 3.960 0.001 0.000 0.293 130 G HA3 0.293 4.254 3.960 0.001 0.000 0.293 130 G C -1.133 173.385 174.900 -0.636 0.000 1.301 130 G CA -0.371 44.054 45.100 -1.125 0.000 0.913 130 G HN 0.487 nan 8.290 nan 0.000 0.540 131 V N -2.002 117.428 119.914 -0.808 0.000 2.481 131 V HA 0.920 5.041 4.120 0.001 0.000 0.286 131 V C -0.491 175.337 176.094 -0.444 0.000 1.042 131 V CA -0.908 61.188 62.300 -0.339 0.000 0.928 131 V CB 0.873 32.566 31.823 -0.218 0.000 0.986 131 V HN 0.779 nan 8.190 nan 0.000 0.462 132 F N 1.613 121.523 119.950 -0.067 0.000 2.578 132 F HA 0.653 5.180 4.527 0.001 0.000 0.311 132 F C 0.079 175.861 175.800 -0.030 0.000 1.094 132 F CA -1.020 56.982 58.000 0.005 0.000 0.923 132 F CB 2.244 41.288 39.000 0.074 0.000 1.230 132 F HN 0.407 nan 8.300 nan 0.000 0.450 133 V N 2.495 122.472 119.914 0.107 0.000 2.881 133 V HA 0.166 4.286 4.120 0.001 0.000 0.303 133 V C -0.833 175.133 176.094 -0.213 0.000 1.070 133 V CA -0.234 61.980 62.300 -0.144 0.000 1.074 133 V CB 0.950 32.617 31.823 -0.260 0.000 1.012 133 V HN 0.636 nan 8.190 nan 0.000 0.482 134 Y N 2.511 122.650 120.300 -0.268 0.000 2.512 134 Y HA 0.869 5.420 4.550 0.001 0.000 0.348 134 Y C -0.618 175.113 175.900 -0.282 0.000 0.990 134 Y CA -1.490 56.335 58.100 -0.459 0.000 1.033 134 Y CB 1.375 39.360 38.460 -0.791 0.000 1.259 134 Y HN 0.861 nan 8.280 nan 0.000 0.461 135 H N 0.217 119.272 119.070 -0.025 0.000 3.037 135 H HA 0.504 5.060 4.556 0.001 0.000 0.336 135 H C -1.496 173.982 175.328 0.251 0.000 1.323 135 H CA -1.517 54.623 56.048 0.152 0.000 1.159 135 H CB 0.760 30.542 29.762 0.034 0.000 1.882 135 H HN 1.143 nan 8.280 nan 0.000 0.535 136 C N 1.996 121.603 119.300 0.512 0.000 2.604 136 C HA 0.808 5.269 4.460 0.001 0.000 0.396 136 C C 0.626 175.817 174.990 0.334 0.000 1.282 136 C CA 0.654 59.881 59.018 0.349 0.000 2.292 136 C CB -0.877 27.019 27.740 0.261 0.000 2.633 136 C HN 1.065 nan 8.230 nan 0.000 0.620 137 A N 6.020 128.936 122.820 0.160 0.000 3.277 137 A HA 0.525 4.846 4.320 0.001 0.000 0.281 137 A C -2.994 174.596 177.584 0.010 0.000 1.179 137 A CA -0.652 51.468 52.037 0.137 0.000 0.879 137 A CB 0.233 19.364 19.000 0.218 0.000 1.374 137 A HN 0.710 nan 8.150 nan 0.000 0.590 138 P HA 0.388 nan 4.420 nan 0.000 0.282 138 P C -2.680 174.586 177.300 -0.056 0.000 1.262 138 P CA -1.155 61.861 63.100 -0.141 0.000 0.773 138 P CB 0.314 31.809 31.700 -0.342 0.000 0.879 139 P HA -0.042 nan 4.420 nan 0.000 0.260 139 P C 1.179 178.483 177.300 0.007 0.000 1.172 139 P CA 1.730 64.833 63.100 0.006 0.000 0.760 139 P CB -0.011 31.691 31.700 0.004 0.000 0.773 140 G N 3.060 111.877 108.800 0.028 0.000 2.253 140 G HA2 -0.303 3.657 3.960 0.001 0.000 0.251 140 G HA3 -0.303 3.657 3.960 0.001 0.000 0.251 140 G C 0.447 175.394 174.900 0.078 0.000 0.998 140 G CA 0.248 45.369 45.100 0.036 0.000 0.621 140 G HN 0.528 nan 8.290 nan 0.000 0.524 141 M N 0.998 120.659 119.600 0.101 0.000 3.181 141 M HA 0.305 4.785 4.480 0.001 0.000 0.422 141 M C 1.558 178.010 176.300 0.254 0.000 1.481 141 M CA -0.255 55.196 55.300 0.252 0.000 0.783 141 M CB 1.255 34.057 32.600 0.337 0.000 1.437 141 M HN 0.032 nan 8.290 nan 0.000 0.505 142 V N 1.845 121.857 119.914 0.162 0.000 2.223 142 V HA -0.139 3.982 4.120 0.001 0.000 0.244 142 V C -0.388 175.821 176.094 0.192 0.000 1.045 142 V CA 2.024 64.412 62.300 0.146 0.000 1.000 142 V CB -1.603 30.291 31.823 0.118 0.000 0.635 142 V HN 0.374 nan 8.190 nan 0.000 0.445 143 P HA -0.206 nan 4.420 nan 0.000 0.218 143 P C 1.458 178.905 177.300 0.244 0.000 1.149 143 P CA 1.676 64.860 63.100 0.140 0.000 0.817 143 P CB -0.181 31.557 31.700 0.064 0.000 0.785 144 W N 1.454 122.842 121.300 0.146 0.000 2.335 144 W HA -0.180 4.481 4.660 0.001 0.000 0.311 144 W C 2.492 179.150 176.519 0.232 0.000 1.213 144 W CA 1.668 59.127 57.345 0.190 0.000 1.274 144 W CB -1.333 28.325 29.460 0.331 0.000 1.148 144 W HN 0.110 nan 8.180 nan 0.000 0.498 145 H N -1.496 117.590 119.070 0.027 0.000 2.357 145 H HA -0.130 4.426 4.556 0.001 0.000 0.301 145 H C 2.185 177.481 175.328 -0.053 0.000 1.082 145 H CA 1.860 57.829 56.048 -0.133 0.000 1.342 145 H CB -0.424 29.344 29.762 0.011 0.000 1.389 145 H HN -0.015 nan 8.280 nan 0.000 0.511 146 V N 1.381 121.392 119.914 0.162 0.000 2.343 146 V HA -0.192 3.928 4.120 0.001 0.000 0.247 146 V C 2.574 178.698 176.094 0.050 0.000 1.051 146 V CA 1.719 64.068 62.300 0.081 0.000 1.036 146 V CB -0.456 31.363 31.823 -0.007 0.000 0.654 146 V HN 0.384 nan 8.190 nan 0.000 0.451 147 V N -3.093 116.874 119.914 0.089 0.000 3.646 147 V HA 0.184 4.305 4.120 0.001 0.000 0.277 147 V C 1.418 177.641 176.094 0.216 0.000 1.274 147 V CA 1.120 63.511 62.300 0.152 0.000 1.164 147 V CB -0.049 31.945 31.823 0.285 0.000 0.926 147 V HN 0.385 nan 8.190 nan 0.000 0.442 148 S N 0.868 116.612 115.700 0.073 0.000 2.572 148 S HA 0.510 4.981 4.470 0.001 0.000 0.228 148 S C 1.551 176.220 174.600 0.115 0.000 0.963 148 S CA 0.557 58.783 58.200 0.043 0.000 0.939 148 S CB 0.365 63.363 63.200 -0.337 0.000 0.804 148 S HN 1.296 nan 8.310 nan 0.000 0.480 149 G N 1.776 110.644 108.800 0.113 0.000 2.141 149 G HA2 -0.267 3.694 3.960 0.001 0.000 0.242 149 G HA3 -0.267 3.694 3.960 0.001 0.000 0.242 149 G C 0.188 175.106 174.900 0.031 0.000 0.982 149 G CA 0.114 45.256 45.100 0.069 0.000 0.662 149 G HN 0.494 nan 8.290 nan 0.000 0.527 150 M N 1.595 121.198 119.600 0.006 0.000 3.422 150 M HA 0.424 4.904 4.480 0.001 0.000 0.248 150 M C 0.292 176.767 176.300 0.292 0.000 1.433 150 M CA 0.154 55.456 55.300 0.004 0.000 1.592 150 M CB -0.618 31.886 32.600 -0.159 0.000 1.078 150 M HN 0.582 nan 8.290 nan 0.000 0.578 151 N N 0.201 119.071 118.700 0.282 0.000 2.710 151 N HA 0.881 5.621 4.740 0.001 0.000 0.257 151 N C -0.814 174.587 175.510 -0.181 0.000 1.327 151 N CA -0.853 52.263 53.050 0.110 0.000 0.861 151 N CB 1.327 39.831 38.487 0.029 0.000 1.532 151 N HN 0.205 nan 8.380 nan 0.000 0.499 152 G N -0.893 107.429 108.800 -0.797 0.000 2.677 152 G HA2 0.900 4.860 3.960 0.001 0.000 0.283 152 G HA3 0.900 4.860 3.960 0.001 0.000 0.283 152 G C -1.794 172.535 174.900 -0.952 0.000 1.221 152 G CA -0.244 44.347 45.100 -0.849 0.000 0.851 152 G HN 1.110 nan 8.290 nan 0.000 0.504 153 A N -1.083 121.268 122.820 -0.782 0.000 2.599 153 A HA 0.842 5.163 4.320 0.001 0.000 0.290 153 A C -1.155 176.371 177.584 -0.097 0.000 1.101 153 A CA -0.065 51.746 52.037 -0.378 0.000 0.674 153 A CB 1.170 19.941 19.000 -0.382 0.000 1.277 153 A HN 2.006 nan 8.150 nan 0.000 0.419 154 I N -2.033 118.573 120.570 0.060 0.000 3.042 154 I HA 0.868 5.039 4.170 0.001 0.000 0.310 154 I C -0.790 175.356 176.117 0.049 0.000 1.117 154 I CA -1.102 60.239 61.300 0.070 0.000 1.003 154 I CB 2.302 40.417 38.000 0.191 0.000 1.228 154 I HN 0.808 nan 8.210 nan 0.000 0.443 155 M N 4.656 124.257 119.600 0.001 0.000 2.259 155 M HA 0.584 5.064 4.480 0.001 0.000 0.304 155 M C -1.943 174.393 176.300 0.059 0.000 1.019 155 M CA -0.673 54.644 55.300 0.029 0.000 0.922 155 M CB 1.918 34.488 32.600 -0.051 0.000 1.600 155 M HN 0.534 nan 8.290 nan 0.000 0.433 156 V N 6.736 126.747 119.914 0.162 0.000 2.277 156 V HA 0.338 4.458 4.120 0.001 0.000 0.269 156 V C 0.001 176.201 176.094 0.177 0.000 1.036 156 V CA -0.576 61.799 62.300 0.126 0.000 0.821 156 V CB 0.682 32.617 31.823 0.186 0.000 1.052 156 V HN 0.842 nan 8.190 nan 0.000 0.462 157 L N 6.741 127.951 121.223 -0.022 0.000 2.452 157 L HA 0.330 4.671 4.340 0.001 0.000 0.267 157 L C -2.078 174.833 176.870 0.069 0.000 1.188 157 L CA -1.458 53.356 54.840 -0.044 0.000 0.821 157 L CB 1.009 42.890 42.059 -0.297 0.000 1.102 157 L HN 0.359 nan 8.230 nan 0.000 0.470 158 P HA 0.098 nan 4.420 nan 0.000 0.272 158 P C -0.042 177.381 177.300 0.205 0.000 1.223 158 P CA -0.428 62.745 63.100 0.120 0.000 0.784 158 P CB 0.516 32.252 31.700 0.061 0.000 0.923 159 R N 2.370 122.969 120.500 0.165 0.000 2.127 159 R HA -0.143 4.197 4.340 0.001 0.000 0.238 159 R C 1.262 177.606 176.300 0.072 0.000 1.134 159 R CA 1.372 57.545 56.100 0.122 0.000 0.975 159 R CB -0.668 29.654 30.300 0.036 0.000 0.865 159 R HN 0.635 nan 8.270 nan 0.000 0.447 160 E N 0.868 121.121 120.200 0.090 0.000 2.419 160 E HA 0.137 4.488 4.350 0.001 0.000 0.190 160 E C 0.522 177.211 176.600 0.149 0.000 1.040 160 E CA 0.459 56.924 56.400 0.108 0.000 0.900 160 E CB -0.084 29.688 29.700 0.120 0.000 1.054 160 E HN 0.258 nan 8.360 nan 0.000 0.462 161 G N 1.090 109.951 108.800 0.101 0.000 2.741 161 G HA2 -0.255 3.705 3.960 0.001 0.000 0.222 161 G HA3 -0.255 3.705 3.960 0.001 0.000 0.222 161 G C -0.461 174.398 174.900 -0.069 0.000 1.364 161 G CA -0.211 44.884 45.100 -0.008 0.000 0.866 161 G HN 0.240 nan 8.290 nan 0.000 0.555 162 L N 0.413 121.493 121.223 -0.238 0.000 2.418 162 L HA 0.687 5.028 4.340 0.001 0.000 0.265 162 L C 0.599 177.273 176.870 -0.327 0.000 1.143 162 L CA -0.545 54.111 54.840 -0.306 0.000 0.809 162 L CB 1.184 43.014 42.059 -0.383 0.000 1.124 162 L HN 0.714 nan 8.230 nan 0.000 0.456 163 H N -1.374 117.632 119.070 -0.106 0.000 2.980 163 H HA 0.307 4.864 4.556 0.001 0.000 0.367 163 H C -0.969 174.336 175.328 -0.038 0.000 1.206 163 H CA -0.961 55.036 56.048 -0.085 0.000 1.126 163 H CB 1.369 31.103 29.762 -0.047 0.000 1.838 163 H HN 0.613 nan 8.280 nan 0.000 0.552 164 D N -0.374 119.990 120.400 -0.060 0.000 2.478 164 D HA 0.165 4.805 4.640 0.001 0.000 0.274 164 D C 1.582 177.903 176.300 0.035 0.000 1.234 164 D CA -0.332 53.586 54.000 -0.137 0.000 1.069 164 D CB 0.019 40.664 40.800 -0.259 0.000 1.113 164 D HN 0.646 nan 8.370 nan 0.000 0.571 165 G N -1.219 107.602 108.800 0.035 0.000 2.559 165 G HA2 -0.195 3.765 3.960 0.001 0.000 0.216 165 G HA3 -0.195 3.765 3.960 0.001 0.000 0.216 165 G C 0.993 175.917 174.900 0.041 0.000 1.126 165 G CA 0.391 45.520 45.100 0.049 0.000 0.778 165 G HN 0.332 nan 8.290 nan 0.000 0.543 166 K N -0.535 119.886 120.400 0.035 0.000 2.373 166 K HA 0.371 4.691 4.320 0.001 0.000 0.202 166 K C 1.463 178.082 176.600 0.031 0.000 1.025 166 K CA 0.415 56.718 56.287 0.027 0.000 1.115 166 K CB 0.607 33.120 32.500 0.021 0.000 0.858 166 K HN 0.195 nan 8.250 nan 0.000 0.525 167 G N 0.738 109.569 108.800 0.052 0.000 2.176 167 G HA2 -0.266 3.694 3.960 0.001 0.000 0.253 167 G HA3 -0.266 3.694 3.960 0.001 0.000 0.253 167 G C -0.245 174.774 174.900 0.198 0.000 0.979 167 G CA -0.104 45.040 45.100 0.073 0.000 0.641 167 G HN 0.112 nan 8.290 nan 0.000 0.530 168 K N 1.072 121.526 120.400 0.090 0.000 2.350 168 K HA 0.633 4.954 4.320 0.001 0.000 0.279 168 K C 0.823 177.370 176.600 -0.089 0.000 1.027 168 K CA 0.341 56.642 56.287 0.023 0.000 0.969 168 K CB 0.992 33.467 32.500 -0.043 0.000 0.954 168 K HN 0.774 nan 8.250 nan 0.000 0.474 169 A N 3.513 126.200 122.820 -0.220 0.000 2.445 169 A HA 0.300 4.621 4.320 0.001 0.000 0.242 169 A C -0.142 177.191 177.584 -0.418 0.000 1.075 169 A CA -0.168 51.539 52.037 -0.550 0.000 0.777 169 A CB 0.020 18.761 19.000 -0.431 0.000 1.013 169 A HN 0.644 nan 8.150 nan 0.000 0.493 170 L N 2.237 123.172 121.223 -0.480 0.000 2.372 170 L HA 0.389 4.730 4.340 0.001 0.000 0.273 170 L C -0.526 176.210 176.870 -0.223 0.000 0.989 170 L CA -0.208 54.324 54.840 -0.513 0.000 0.841 170 L CB 2.166 43.700 42.059 -0.875 0.000 1.225 170 L HN 0.721 nan 8.230 nan 0.000 0.414 171 T N 1.805 116.353 114.554 -0.010 0.000 2.786 171 T HA 0.445 4.796 4.350 0.001 0.000 0.283 171 T C -0.606 174.233 174.700 0.232 0.000 0.992 171 T CA -0.447 61.659 62.100 0.010 0.000 0.954 171 T CB 0.616 69.426 68.868 -0.097 0.000 0.934 171 T HN 0.295 nan 8.240 nan 0.000 0.440 172 Y N 0.743 121.190 120.300 0.246 0.000 2.307 172 Y HA 0.542 5.092 4.550 0.001 0.000 0.324 172 Y C 0.701 176.596 175.900 -0.009 0.000 1.238 172 Y CA -1.182 56.946 58.100 0.047 0.000 1.280 172 Y CB 0.596 39.026 38.460 -0.049 0.000 1.248 172 Y HN 0.417 nan 8.280 nan 0.000 0.508 173 D N 1.067 121.552 120.400 0.141 0.000 2.240 173 D HA 0.055 4.695 4.640 0.001 0.000 0.206 173 D C -0.183 176.191 176.300 0.123 0.000 0.963 173 D CA 1.054 55.103 54.000 0.081 0.000 0.863 173 D CB 0.358 41.186 40.800 0.046 0.000 0.973 173 D HN 0.584 nan 8.370 nan 0.000 0.501 174 K N 0.109 120.594 120.400 0.141 0.000 2.477 174 K HA 0.595 4.915 4.320 0.001 0.000 0.255 174 K C -1.013 175.523 176.600 -0.108 0.000 0.952 174 K CA -0.675 55.620 56.287 0.013 0.000 0.826 174 K CB 3.284 35.738 32.500 -0.076 0.000 1.331 174 K HN -0.130 nan 8.250 nan 0.000 0.437 175 I N 1.540 121.948 120.570 -0.269 0.000 2.582 175 I HA 0.451 4.621 4.170 0.001 0.000 0.292 175 I C -1.808 174.051 176.117 -0.429 0.000 1.066 175 I CA -0.736 60.349 61.300 -0.360 0.000 1.053 175 I CB 1.227 39.018 38.000 -0.349 0.000 1.241 175 I HN 0.555 nan 8.210 nan 0.000 0.421 176 Y N 6.187 126.463 120.300 -0.039 0.000 2.499 176 Y HA 0.436 4.986 4.550 0.001 0.000 0.347 176 Y C -1.187 174.706 175.900 -0.011 0.000 0.987 176 Y CA -0.595 57.466 58.100 -0.065 0.000 1.044 176 Y CB 1.826 40.216 38.460 -0.117 0.000 1.245 176 Y HN 0.415 nan 8.280 nan 0.000 0.461 177 Y N 2.596 122.896 120.300 -0.001 0.000 2.345 177 Y HA 0.669 5.219 4.550 0.001 0.000 0.331 177 Y C -1.517 174.288 175.900 -0.158 0.000 0.959 177 Y CA -1.883 56.175 58.100 -0.071 0.000 1.204 177 Y CB 0.839 39.265 38.460 -0.056 0.000 1.135 177 Y HN 0.354 nan 8.280 nan 0.000 0.477 178 V N 6.446 126.069 119.914 -0.484 0.000 2.328 178 V HA 0.551 4.672 4.120 0.001 0.000 0.278 178 V C 0.521 176.053 176.094 -0.937 0.000 1.021 178 V CA -0.444 61.397 62.300 -0.766 0.000 0.838 178 V CB 1.083 32.436 31.823 -0.782 0.000 0.999 178 V HN 0.982 nan 8.190 nan 0.000 0.447 179 G N 3.576 111.813 108.800 -0.938 0.000 2.322 179 G HA2 0.538 4.498 3.960 0.001 0.000 0.309 179 G HA3 0.538 4.498 3.960 0.001 0.000 0.309 179 G C -0.523 174.202 174.900 -0.291 0.000 1.121 179 G CA -0.319 44.425 45.100 -0.594 0.000 0.886 179 G HN 0.714 nan 8.290 nan 0.000 0.447 180 E N 1.373 121.488 120.200 -0.142 0.000 2.175 180 E HA 0.451 4.802 4.350 0.001 0.000 0.278 180 E C -0.758 175.794 176.600 -0.080 0.000 0.969 180 E CA -0.699 55.741 56.400 0.065 0.000 0.796 180 E CB 1.302 31.191 29.700 0.314 0.000 1.104 180 E HN 0.340 nan 8.360 nan 0.000 0.395 181 Q N 3.456 123.135 119.800 -0.201 0.000 2.321 181 Q HA 0.213 4.553 4.340 0.001 0.000 0.270 181 Q C -1.812 173.868 176.000 -0.532 0.000 1.032 181 Q CA -0.827 54.722 55.803 -0.424 0.000 0.784 181 Q CB 1.383 29.710 28.738 -0.684 0.000 1.264 181 Q HN 0.559 nan 8.270 nan 0.000 0.448 182 D N 3.296 123.451 120.400 -0.409 0.000 2.249 182 D HA 0.306 4.947 4.640 0.001 0.000 0.246 182 D C -0.811 175.223 176.300 -0.444 0.000 1.114 182 D CA -0.145 53.636 54.000 -0.364 0.000 0.854 182 D CB 0.452 41.163 40.800 -0.150 0.000 1.132 182 D HN 0.209 nan 8.370 nan 0.000 0.461 183 F N 1.051 120.812 119.950 -0.314 0.000 2.492 183 F HA 0.354 4.882 4.527 0.001 0.000 0.327 183 F C -0.439 175.070 175.800 -0.484 0.000 1.079 183 F CA -1.155 56.706 58.000 -0.231 0.000 0.967 183 F CB 1.523 40.418 39.000 -0.175 0.000 1.169 183 F HN 0.193 nan 8.300 nan 0.000 0.472 184 Y N 1.762 122.236 120.300 0.290 0.000 2.787 184 Y HA 0.487 5.038 4.550 0.001 0.000 0.352 184 Y C -0.584 175.431 175.900 0.192 0.000 1.027 184 Y CA -1.013 57.212 58.100 0.208 0.000 1.219 184 Y CB 0.903 39.454 38.460 0.152 0.000 1.110 184 Y HN 0.147 nan 8.280 nan 0.000 0.614 185 V N 4.415 124.492 119.914 0.272 0.000 2.406 185 V HA 0.327 4.448 4.120 0.001 0.000 0.272 185 V C -2.137 174.194 176.094 0.396 0.000 1.043 185 V CA -2.345 60.110 62.300 0.258 0.000 0.915 185 V CB 1.041 32.888 31.823 0.039 0.000 0.988 185 V HN 0.409 nan 8.190 nan 0.000 0.466 186 P HA 0.250 nan 4.420 nan 0.000 0.267 186 P C -0.378 177.092 177.300 0.284 0.000 1.200 186 P CA 0.058 63.333 63.100 0.293 0.000 0.772 186 P CB 0.573 32.461 31.700 0.313 0.000 0.855 187 R N 1.248 121.834 120.500 0.143 0.000 2.854 187 R HA 0.420 4.761 4.340 0.001 0.000 0.271 187 R C -0.086 176.216 176.300 0.004 0.000 0.996 187 R CA -0.801 55.304 56.100 0.008 0.000 0.961 187 R CB 1.120 31.338 30.300 -0.137 0.000 1.182 187 R HN 0.486 nan 8.270 nan 0.000 0.479 188 D N -0.236 120.145 120.400 -0.032 0.000 2.511 188 D HA 0.040 4.680 4.640 0.001 0.000 0.276 188 D C 0.444 176.723 176.300 -0.035 0.000 1.220 188 D CA -0.474 53.511 54.000 -0.024 0.000 1.077 188 D CB 0.484 41.264 40.800 -0.032 0.000 1.126 188 D HN 0.298 nan 8.370 nan 0.000 0.583 189 E N -0.636 119.548 120.200 -0.027 0.000 2.333 189 E HA -0.140 4.211 4.350 0.001 0.000 0.198 189 E C 0.607 177.185 176.600 -0.037 0.000 1.007 189 E CA 0.739 57.123 56.400 -0.027 0.000 0.845 189 E CB -0.590 29.098 29.700 -0.019 0.000 0.766 189 E HN 0.533 nan 8.360 nan 0.000 0.507 190 N N -0.441 118.231 118.700 -0.045 0.000 2.270 190 N HA 0.110 4.851 4.740 0.001 0.000 0.198 190 N C 0.775 176.240 175.510 -0.076 0.000 1.117 190 N CA 0.293 53.313 53.050 -0.051 0.000 0.845 190 N CB 0.841 39.303 38.487 -0.043 0.000 0.980 190 N HN 0.177 nan 8.380 nan 0.000 0.486 191 G N 1.900 110.640 108.800 -0.100 0.000 2.162 191 G HA2 -0.336 3.625 3.960 0.001 0.000 0.260 191 G HA3 -0.336 3.625 3.960 0.001 0.000 0.260 191 G C 0.078 174.827 174.900 -0.251 0.000 0.976 191 G CA 0.160 45.162 45.100 -0.162 0.000 0.655 191 G HN 0.412 nan 8.290 nan 0.000 0.533 192 K N 0.261 120.553 120.400 -0.180 0.000 2.205 192 K HA 0.528 4.848 4.320 0.001 0.000 0.279 192 K C 0.053 176.557 176.600 -0.158 0.000 1.027 192 K CA -0.892 55.297 56.287 -0.164 0.000 0.932 192 K CB 0.430 32.892 32.500 -0.064 0.000 1.032 192 K HN 0.144 nan 8.250 nan 0.000 0.466 193 Y N 3.045 123.362 120.300 0.028 0.000 2.511 193 Y HA -0.000 4.550 4.550 0.001 0.000 0.332 193 Y C 0.568 176.473 175.900 0.009 0.000 1.177 193 Y CA 0.128 58.256 58.100 0.046 0.000 1.422 193 Y CB 0.649 39.152 38.460 0.071 0.000 1.271 193 Y HN 0.382 nan 8.280 nan 0.000 0.550 194 K N 3.920 124.421 120.400 0.167 0.000 2.154 194 K HA 0.355 4.676 4.320 0.001 0.000 0.264 194 K C -0.596 175.952 176.600 -0.086 0.000 1.008 194 K CA -0.752 55.512 56.287 -0.039 0.000 0.937 194 K CB 0.841 33.255 32.500 -0.142 0.000 1.002 194 K HN 0.520 nan 8.250 nan 0.000 0.469 195 K N 1.656 121.886 120.400 -0.284 0.000 2.267 195 K HA 0.427 4.747 4.320 0.001 0.000 0.246 195 K C -1.182 175.169 176.600 -0.414 0.000 0.954 195 K CA -0.789 55.406 56.287 -0.153 0.000 0.824 195 K CB 1.403 33.875 32.500 -0.047 0.000 1.167 195 K HN 0.408 nan 8.250 nan 0.000 0.431 196 Y N -0.152 120.242 120.300 0.157 0.000 2.581 196 Y HA 0.177 4.728 4.550 0.001 0.000 0.345 196 Y C 0.184 176.205 175.900 0.202 0.000 1.036 196 Y CA -0.889 57.284 58.100 0.121 0.000 1.042 196 Y CB 2.002 40.474 38.460 0.019 0.000 1.289 196 Y HN 0.586 nan 8.280 nan 0.000 0.471 197 E N 0.626 120.978 120.200 0.254 0.000 2.501 197 E HA 0.562 4.913 4.350 0.001 0.000 0.200 197 E C -0.703 176.001 176.600 0.174 0.000 1.016 197 E CA -0.152 56.374 56.400 0.210 0.000 0.921 197 E CB 0.986 30.758 29.700 0.120 0.000 1.034 197 E HN 0.505 nan 8.360 nan 0.000 0.468 198 A N 0.612 123.458 122.820 0.045 0.000 2.540 198 A HA 0.462 4.782 4.320 0.001 0.000 0.297 198 A C -2.434 174.917 177.584 -0.388 0.000 1.056 198 A CA -1.365 50.636 52.037 -0.059 0.000 0.700 198 A CB 1.189 20.194 19.000 0.008 0.000 1.280 198 A HN -0.132 nan 8.150 nan 0.000 0.398 199 P HA -0.101 nan 4.420 nan 0.000 0.215 199 P C 1.758 179.100 177.300 0.070 0.000 1.157 199 P CA 2.263 65.236 63.100 -0.212 0.000 0.868 199 P CB 0.247 31.971 31.700 0.039 0.000 0.788 200 G N -0.158 108.703 108.800 0.102 0.000 2.450 200 G HA2 -0.255 3.705 3.960 0.001 0.000 0.220 200 G HA3 -0.255 3.705 3.960 0.001 0.000 0.220 200 G C 1.090 175.961 174.900 -0.048 0.000 1.130 200 G CA 0.904 46.038 45.100 0.057 0.000 0.760 200 G HN 0.185 nan 8.290 nan 0.000 0.557 201 D N 0.752 121.108 120.400 -0.072 0.000 2.218 201 D HA 0.016 4.657 4.640 0.001 0.000 0.204 201 D C 2.508 178.664 176.300 -0.240 0.000 0.976 201 D CA 1.084 55.054 54.000 -0.049 0.000 0.853 201 D CB -0.147 40.710 40.800 0.095 0.000 0.939 201 D HN 0.375 nan 8.370 nan 0.000 0.481 202 A N -0.835 121.666 122.820 -0.531 0.000 2.238 202 A HA 0.015 4.336 4.320 0.001 0.000 0.210 202 A C 1.763 179.130 177.584 -0.361 0.000 1.179 202 A CA -0.148 51.345 52.037 -0.906 0.000 0.827 202 A CB -0.496 17.845 19.000 -1.098 0.000 0.856 202 A HN 0.226 nan 8.150 nan 0.000 0.488 203 Y N 0.932 120.996 120.300 -0.394 0.000 2.014 203 Y HA -0.330 4.221 4.550 0.001 0.000 0.272 203 Y C 2.339 177.996 175.900 -0.404 0.000 1.164 203 Y CA 2.614 60.346 58.100 -0.613 0.000 1.114 203 Y CB -0.187 37.756 38.460 -0.862 0.000 0.961 203 Y HN 0.474 nan 8.280 nan 0.000 0.489 204 E N -0.301 119.768 120.200 -0.219 0.000 2.070 204 E HA -0.273 4.078 4.350 0.001 0.000 0.197 204 E C 1.779 178.263 176.600 -0.194 0.000 1.004 204 E CA 1.763 58.046 56.400 -0.196 0.000 0.805 204 E CB -0.183 29.491 29.700 -0.044 0.000 0.744 204 E HN 0.546 nan 8.360 nan 0.000 0.451 205 D N -0.592 119.738 120.400 -0.117 0.000 2.144 205 D HA -0.113 4.527 4.640 0.001 0.000 0.199 205 D C 1.921 178.191 176.300 -0.050 0.000 0.984 205 D CA 1.444 55.427 54.000 -0.028 0.000 0.834 205 D CB -0.447 40.413 40.800 0.100 0.000 0.955 205 D HN 0.180 nan 8.370 nan 0.000 0.465 206 T N 0.282 114.761 114.554 -0.125 0.000 2.777 206 T HA -0.065 4.285 4.350 0.001 0.000 0.266 206 T C 2.238 176.856 174.700 -0.137 0.000 1.040 206 T CA 0.525 62.593 62.100 -0.052 0.000 1.141 206 T CB -0.256 68.626 68.868 0.023 0.000 0.868 206 T HN -0.031 nan 8.240 nan 0.000 0.444 207 V N 1.749 121.450 119.914 -0.355 0.000 2.392 207 V HA -0.194 3.926 4.120 0.001 0.000 0.249 207 V C 2.486 178.466 176.094 -0.190 0.000 1.059 207 V CA 1.671 63.757 62.300 -0.357 0.000 1.051 207 V CB -0.537 30.957 31.823 -0.548 0.000 0.658 207 V HN 0.462 nan 8.190 nan 0.000 0.455 208 K N -0.094 120.226 120.400 -0.133 0.000 2.097 208 K HA -0.145 4.176 4.320 0.001 0.000 0.206 208 K C 2.003 178.595 176.600 -0.013 0.000 1.049 208 K CA 1.565 57.816 56.287 -0.060 0.000 0.933 208 K CB -0.099 32.383 32.500 -0.031 0.000 0.717 208 K HN 0.349 nan 8.250 nan 0.000 0.442 209 V N 1.385 121.317 119.914 0.030 0.000 2.379 209 V HA -0.236 3.884 4.120 0.001 0.000 0.245 209 V C 2.334 178.490 176.094 0.104 0.000 1.044 209 V CA 1.749 64.124 62.300 0.125 0.000 1.036 209 V CB -0.375 31.589 31.823 0.235 0.000 0.664 209 V HN 0.370 nan 8.190 nan 0.000 0.453 210 M N -0.504 119.044 119.600 -0.087 0.000 2.106 210 M HA -0.220 4.261 4.480 0.001 0.000 0.259 210 M C 2.350 178.511 176.300 -0.231 0.000 1.068 210 M CA 1.913 56.946 55.300 -0.446 0.000 1.100 210 M CB -0.517 31.813 32.600 -0.450 0.000 1.351 210 M HN 0.170 nan 8.290 nan 0.000 0.404 211 R N -0.243 120.185 120.500 -0.120 0.000 2.241 211 R HA -0.098 4.242 4.340 0.001 0.000 0.224 211 R C 2.124 178.415 176.300 -0.016 0.000 1.101 211 R CA 1.680 57.741 56.100 -0.066 0.000 0.995 211 R CB -0.678 29.589 30.300 -0.054 0.000 0.870 211 R HN 0.551 nan 8.270 nan 0.000 0.463 212 T N -1.702 112.865 114.554 0.021 0.000 3.085 212 T HA 0.063 4.413 4.350 0.001 0.000 0.263 212 T C 1.100 175.849 174.700 0.081 0.000 1.127 212 T CA 0.164 62.298 62.100 0.056 0.000 1.103 212 T CB -0.162 68.758 68.868 0.086 0.000 0.921 212 T HN 0.288 nan 8.240 nan 0.000 0.510 213 L N 0.317 121.594 121.223 0.090 0.000 4.001 213 L HA -0.143 4.198 4.340 0.001 0.000 0.413 213 L C -0.517 176.480 176.870 0.212 0.000 1.185 213 L CA 0.615 55.534 54.840 0.132 0.000 0.963 213 L CB -2.888 39.215 42.059 0.073 0.000 1.976 213 L HN 0.397 nan 8.230 nan 0.000 0.939 214 T N 0.616 115.332 114.554 0.270 0.000 2.991 214 T HA 0.415 4.766 4.350 0.001 0.000 0.347 214 T C -2.114 172.673 174.700 0.145 0.000 1.122 214 T CA -1.006 61.198 62.100 0.174 0.000 1.062 214 T CB 1.839 70.770 68.868 0.106 0.000 1.043 214 T HN 0.000 nan 8.240 nan 0.000 0.491 215 P HA 0.119 nan 4.420 nan 0.000 0.269 215 P C 1.043 178.229 177.300 -0.189 0.000 1.209 215 P CA -0.205 62.610 63.100 -0.474 0.000 0.776 215 P CB 0.844 32.208 31.700 -0.560 0.000 0.876 216 T N -1.131 113.351 114.554 -0.121 0.000 3.014 216 T HA 0.020 4.370 4.350 0.001 0.000 0.263 216 T C 0.261 174.805 174.700 -0.261 0.000 1.078 216 T CA 0.836 62.922 62.100 -0.023 0.000 1.135 216 T CB -0.502 68.511 68.868 0.242 0.000 0.895 216 T HN 0.522 nan 8.240 nan 0.000 0.480 217 H N -0.746 118.245 119.070 -0.132 0.000 2.930 217 H HA 0.715 5.271 4.556 0.001 0.000 0.371 217 H C -1.496 173.726 175.328 -0.176 0.000 1.169 217 H CA -0.884 55.097 56.048 -0.112 0.000 1.157 217 H CB 2.289 32.032 29.762 -0.032 0.000 1.789 217 H HN 0.021 nan 8.280 nan 0.000 0.547 218 V N 3.106 122.964 119.914 -0.094 0.000 2.488 218 V HA 0.511 4.631 4.120 0.001 0.000 0.293 218 V C -0.567 175.357 176.094 -0.284 0.000 1.027 218 V CA -0.764 61.407 62.300 -0.215 0.000 0.862 218 V CB 1.367 33.053 31.823 -0.228 0.000 1.008 218 V HN 0.693 nan 8.190 nan 0.000 0.428 219 V N 1.175 120.918 119.914 -0.285 0.000 3.102 219 V HA 0.798 4.919 4.120 0.001 0.000 0.312 219 V C -1.231 174.727 176.094 -0.226 0.000 1.135 219 V CA -0.853 61.268 62.300 -0.299 0.000 1.022 219 V CB 2.512 34.284 31.823 -0.085 0.000 1.056 219 V HN 0.416 nan 8.190 nan 0.000 0.436 220 F N 0.995 120.854 119.950 -0.151 0.000 2.450 220 F HA 0.570 5.097 4.527 0.001 0.000 0.332 220 F C 1.234 176.924 175.800 -0.183 0.000 1.093 220 F CA -0.773 57.110 58.000 -0.196 0.000 1.003 220 F CB 0.706 39.593 39.000 -0.189 0.000 1.151 220 F HN 0.921 nan 8.300 nan 0.000 0.474 221 N N 1.371 120.056 118.700 -0.025 0.000 2.721 221 N HA -0.247 4.493 4.740 0.001 0.000 0.249 221 N C 1.028 176.526 175.510 -0.020 0.000 1.072 221 N CA 0.602 53.603 53.050 -0.081 0.000 0.710 221 N CB -0.673 37.753 38.487 -0.102 0.000 0.993 221 N HN 1.168 nan 8.380 nan 0.000 0.547 222 G N -2.031 106.776 108.800 0.011 0.000 2.179 222 G HA2 -0.065 3.895 3.960 0.001 0.000 0.260 222 G HA3 -0.065 3.895 3.960 0.001 0.000 0.260 222 G C 0.004 174.975 174.900 0.117 0.000 0.977 222 G CA 0.730 45.891 45.100 0.101 0.000 0.641 222 G HN 1.368 nan 8.290 nan 0.000 0.533 223 A N -1.608 121.239 122.820 0.045 0.000 2.597 223 A HA 0.731 5.052 4.320 0.001 0.000 0.292 223 A C -0.234 177.334 177.584 -0.028 0.000 1.057 223 A CA 0.100 52.142 52.037 0.008 0.000 0.674 223 A CB 0.846 19.831 19.000 -0.025 0.000 1.278 223 A HN 1.471 nan 8.150 nan 0.000 0.416 224 V N 1.485 121.379 119.914 -0.033 0.000 2.617 224 V HA 0.395 4.515 4.120 0.001 0.000 0.304 224 V C 1.715 177.774 176.094 -0.058 0.000 1.040 224 V CA 2.082 64.347 62.300 -0.057 0.000 1.149 224 V CB 0.440 32.247 31.823 -0.026 0.000 0.914 224 V HN 2.530 nan 8.190 nan 0.000 0.487 225 G N 3.916 112.667 108.800 -0.081 0.000 2.184 225 G HA2 -0.265 3.695 3.960 0.001 0.000 0.264 225 G HA3 -0.265 3.695 3.960 0.001 0.000 0.264 225 G C 1.027 175.888 174.900 -0.066 0.000 0.975 225 G CA 0.575 45.627 45.100 -0.079 0.000 0.642 225 G HN 1.398 nan 8.290 nan 0.000 0.536 226 A N -0.456 122.333 122.820 -0.052 0.000 1.978 226 A HA 0.280 4.601 4.320 0.001 0.000 0.220 226 A C 1.866 179.408 177.584 -0.071 0.000 1.170 226 A CA 1.696 53.706 52.037 -0.045 0.000 0.636 226 A CB -0.151 18.829 19.000 -0.032 0.000 0.810 226 A HN 0.979 nan 8.150 nan 0.000 0.448 227 L N 0.586 121.758 121.223 -0.085 0.000 3.154 227 L HA 0.216 4.557 4.340 0.001 0.000 0.266 227 L C 0.362 177.137 176.870 -0.159 0.000 1.300 227 L CA 0.004 54.755 54.840 -0.150 0.000 1.028 227 L CB 0.022 41.962 42.059 -0.198 0.000 1.412 227 L HN 0.475 nan 8.230 nan 0.000 0.564 228 T N -4.693 109.780 114.554 -0.134 0.000 2.831 228 T HA 0.796 5.146 4.350 0.001 0.000 0.287 228 T C 0.759 175.448 174.700 -0.018 0.000 1.070 228 T CA 0.045 62.057 62.100 -0.147 0.000 1.010 228 T CB 2.356 71.017 68.868 -0.345 0.000 1.264 228 T HN 0.250 nan 8.240 nan 0.000 0.532 229 G N 1.902 110.753 108.800 0.085 0.000 2.629 229 G HA2 -0.392 3.569 3.960 0.001 0.000 0.313 229 G HA3 -0.392 3.569 3.960 0.001 0.000 0.313 229 G C 0.737 175.672 174.900 0.058 0.000 1.217 229 G CA 1.187 46.335 45.100 0.081 0.000 0.994 229 G HN 1.276 nan 8.290 nan 0.000 0.549 230 D N 0.795 121.217 120.400 0.037 0.000 2.269 230 D HA -0.025 4.615 4.640 0.001 0.000 0.208 230 D C 1.644 177.961 176.300 0.029 0.000 0.963 230 D CA 1.461 55.482 54.000 0.035 0.000 0.864 230 D CB -0.182 40.637 40.800 0.033 0.000 0.936 230 D HN 0.565 nan 8.370 nan 0.000 0.505 231 K N 0.471 120.873 120.400 0.004 0.000 2.493 231 K HA 0.369 4.689 4.320 0.001 0.000 0.207 231 K C 0.284 176.824 176.600 -0.099 0.000 1.033 231 K CA -0.303 55.971 56.287 -0.020 0.000 1.161 231 K CB 1.013 33.495 32.500 -0.028 0.000 0.873 231 K HN 0.115 nan 8.250 nan 0.000 0.491 232 A N 1.310 124.087 122.820 -0.072 0.000 2.445 232 A HA 0.212 4.532 4.320 0.001 0.000 0.242 232 A C 0.349 177.768 177.584 -0.274 0.000 1.075 232 A CA -0.093 51.862 52.037 -0.136 0.000 0.777 232 A CB 0.114 19.117 19.000 0.006 0.000 1.013 232 A HN 0.257 nan 8.150 nan 0.000 0.493 233 M N 1.541 120.777 119.600 -0.608 0.000 2.241 233 M HA 0.347 4.828 4.480 0.001 0.000 0.335 233 M C 0.743 176.824 176.300 -0.364 0.000 1.122 233 M CA 0.270 55.045 55.300 -0.875 0.000 1.164 233 M CB 1.030 32.446 32.600 -1.972 0.000 1.459 233 M HN 0.868 nan 8.290 nan 0.000 0.461 234 T N -0.516 114.017 114.554 -0.035 0.000 2.924 234 T HA 0.960 5.311 4.350 0.001 0.000 0.291 234 T C -0.789 174.029 174.700 0.197 0.000 1.045 234 T CA -0.815 61.354 62.100 0.116 0.000 1.015 234 T CB 2.088 71.030 68.868 0.122 0.000 1.103 234 T HN 0.907 nan 8.240 nan 0.000 0.496 235 A N 0.371 123.190 122.820 -0.001 0.000 2.511 235 A HA 0.954 5.274 4.320 0.001 0.000 0.293 235 A C -1.347 176.144 177.584 -0.155 0.000 1.098 235 A CA -0.674 51.303 52.037 -0.099 0.000 0.643 235 A CB 0.676 19.466 19.000 -0.350 0.000 1.302 235 A HN 1.873 nan 8.150 nan 0.000 0.446 236 A N -0.508 122.246 122.820 -0.110 0.000 2.454 236 A HA 0.710 5.030 4.320 0.001 0.000 0.302 236 A C -0.492 177.088 177.584 -0.007 0.000 1.079 236 A CA -0.472 51.536 52.037 -0.047 0.000 0.731 236 A CB 1.029 20.032 19.000 0.005 0.000 1.299 236 A HN 1.740 nan 8.150 nan 0.000 0.413 237 V N 1.486 121.421 119.914 0.034 0.000 2.644 237 V HA 0.360 4.480 4.120 0.001 0.000 0.305 237 V C 1.616 177.740 176.094 0.050 0.000 1.053 237 V CA 2.315 64.659 62.300 0.073 0.000 1.186 237 V CB 0.238 32.099 31.823 0.064 0.000 0.895 237 V HN 2.179 nan 8.190 nan 0.000 0.490 238 G N 3.706 112.534 108.800 0.046 0.000 2.234 238 G HA2 -0.194 3.767 3.960 0.001 0.000 0.235 238 G HA3 -0.194 3.767 3.960 0.001 0.000 0.235 238 G C 0.097 175.011 174.900 0.023 0.000 0.997 238 G CA 0.104 45.215 45.100 0.018 0.000 0.623 238 G HN 0.652 nan 8.290 nan 0.000 0.514 239 E N 1.051 121.283 120.200 0.053 0.000 2.331 239 E HA 0.446 4.797 4.350 0.001 0.000 0.272 239 E C -0.017 176.605 176.600 0.037 0.000 1.036 239 E CA -0.159 56.275 56.400 0.055 0.000 0.864 239 E CB 0.665 30.407 29.700 0.070 0.000 1.035 239 E HN 0.294 nan 8.360 nan 0.000 0.408 240 K N 1.824 122.210 120.400 -0.023 0.000 2.211 240 K HA 0.372 4.692 4.320 0.001 0.000 0.275 240 K C -0.982 175.481 176.600 -0.230 0.000 1.024 240 K CA -0.464 55.703 56.287 -0.200 0.000 0.887 240 K CB 1.395 33.823 32.500 -0.120 0.000 1.084 240 K HN 0.151 nan 8.250 nan 0.000 0.463 241 V N 4.137 123.845 119.914 -0.344 0.000 2.656 241 V HA 0.327 4.448 4.120 0.001 0.000 0.307 241 V C -1.003 174.901 176.094 -0.316 0.000 1.051 241 V CA -1.052 61.142 62.300 -0.176 0.000 0.893 241 V CB 1.755 33.650 31.823 0.120 0.000 0.999 241 V HN 0.558 nan 8.190 nan 0.000 0.426 242 L N 6.014 127.066 121.223 -0.285 0.000 2.282 242 L HA 0.650 4.991 4.340 0.001 0.000 0.288 242 L C -0.625 176.211 176.870 -0.056 0.000 1.033 242 L CA 0.205 54.921 54.840 -0.207 0.000 0.807 242 L CB 1.045 42.813 42.059 -0.485 0.000 1.209 242 L HN 0.560 nan 8.230 nan 0.000 0.423 243 I N 6.144 126.765 120.570 0.084 0.000 2.354 243 I HA 0.329 4.499 4.170 0.001 0.000 0.286 243 I C -0.587 175.659 176.117 0.216 0.000 1.007 243 I CA -0.785 60.607 61.300 0.154 0.000 1.167 243 I CB 1.549 39.640 38.000 0.152 0.000 1.320 243 I HN 0.244 nan 8.210 nan 0.000 0.458 244 V N 5.698 125.729 119.914 0.195 0.000 2.509 244 V HA 0.290 4.411 4.120 0.001 0.000 0.284 244 V C -0.429 175.881 176.094 0.359 0.000 1.047 244 V CA -0.395 62.053 62.300 0.247 0.000 0.952 244 V CB 1.251 33.163 31.823 0.149 0.000 0.988 244 V HN 0.666 nan 8.190 nan 0.000 0.469 245 H N 2.380 121.605 119.070 0.258 0.000 2.759 245 H HA 0.663 5.219 4.556 0.001 0.000 0.354 245 H C -0.407 175.034 175.328 0.188 0.000 1.074 245 H CA -0.194 55.983 56.048 0.213 0.000 1.226 245 H CB 1.705 31.618 29.762 0.252 0.000 1.648 245 H HN 0.815 nan 8.280 nan 0.000 0.529 246 S N 4.451 120.351 115.700 0.333 0.000 2.599 246 S HA 0.493 4.963 4.470 0.001 0.000 0.287 246 S C -1.219 173.489 174.600 0.181 0.000 1.105 246 S CA -0.949 57.395 58.200 0.240 0.000 0.899 246 S CB 2.530 65.848 63.200 0.197 0.000 1.100 246 S HN 0.601 nan 8.310 nan 0.000 0.482 247 Q N 0.323 120.181 119.800 0.096 0.000 2.406 247 Q HA 0.486 4.826 4.340 0.001 0.000 0.244 247 Q C -0.056 175.942 176.000 -0.003 0.000 0.884 247 Q CA -0.296 55.531 55.803 0.040 0.000 0.813 247 Q CB 1.642 30.403 28.738 0.038 0.000 1.368 247 Q HN 0.987 nan 8.270 nan 0.000 0.439 248 A N 3.118 125.917 122.820 -0.036 0.000 2.167 248 A HA -0.011 4.310 4.320 0.001 0.000 0.214 248 A C 1.134 178.670 177.584 -0.080 0.000 1.151 248 A CA 1.512 53.505 52.037 -0.073 0.000 0.735 248 A CB 0.127 19.058 19.000 -0.115 0.000 0.802 248 A HN 0.634 nan 8.150 nan 0.000 0.467 249 N N -1.910 116.765 118.700 -0.041 0.000 2.104 249 N HA 0.142 4.882 4.740 0.001 0.000 0.227 249 N C 0.058 175.577 175.510 0.014 0.000 1.321 249 N CA -0.046 52.992 53.050 -0.019 0.000 0.877 249 N CB 0.569 39.055 38.487 -0.001 0.000 1.117 249 N HN 0.321 nan 8.380 nan 0.000 0.486 250 R N 0.162 120.666 120.500 0.007 0.000 2.668 250 R HA 0.269 4.609 4.340 0.001 0.000 0.272 250 R C -1.478 174.803 176.300 -0.031 0.000 1.019 250 R CA -0.629 55.480 56.100 0.015 0.000 0.894 250 R CB 0.931 31.256 30.300 0.041 0.000 1.228 250 R HN 0.014 nan 8.270 nan 0.000 0.460 251 D N 1.048 121.425 120.400 -0.038 0.000 2.419 251 D HA 0.118 4.758 4.640 0.001 0.000 0.236 251 D C -0.183 176.011 176.300 -0.177 0.000 1.165 251 D CA 0.783 54.681 54.000 -0.169 0.000 0.882 251 D CB 1.368 42.155 40.800 -0.021 0.000 1.201 251 D HN 0.423 nan 8.370 nan 0.000 0.443 252 T N -0.571 113.769 114.554 -0.356 0.000 2.843 252 T HA 0.584 4.934 4.350 0.001 0.000 0.302 252 T C -1.527 172.984 174.700 -0.315 0.000 1.232 252 T CA -0.994 60.964 62.100 -0.237 0.000 1.009 252 T CB 1.026 69.804 68.868 -0.151 0.000 1.254 252 T HN 0.523 nan 8.240 nan 0.000 0.504 253 R N 2.046 122.424 120.500 -0.203 0.000 2.734 253 R HA 0.404 4.745 4.340 0.001 0.000 0.268 253 R C -3.235 172.836 176.300 -0.381 0.000 1.785 253 R CA -1.790 54.210 56.100 -0.167 0.000 1.461 253 R CB 0.768 31.108 30.300 0.067 0.000 1.308 253 R HN 0.312 nan 8.270 nan 0.000 0.586 254 P HA 0.018 nan 4.420 nan 0.000 0.268 254 P C -1.054 175.497 177.300 -1.249 0.000 1.205 254 P CA 0.171 62.636 63.100 -1.057 0.000 0.771 254 P CB 0.444 31.435 31.700 -1.182 0.000 0.858 255 H N 1.825 120.306 119.070 -0.982 0.000 2.954 255 H HA 0.550 5.107 4.556 0.001 0.000 0.361 255 H C -1.861 173.286 175.328 -0.301 0.000 1.122 255 H CA -0.867 54.812 56.048 -0.616 0.000 1.217 255 H CB 0.844 30.522 29.762 -0.141 0.000 1.776 255 H HN 0.168 nan 8.280 nan 0.000 0.533 256 L N 4.821 125.673 121.223 -0.618 0.000 2.283 256 L HA 0.693 5.034 4.340 0.001 0.000 0.281 256 L C -0.475 176.135 176.870 -0.433 0.000 1.033 256 L CA -0.334 54.399 54.840 -0.179 0.000 0.848 256 L CB 0.244 42.292 42.059 -0.019 0.000 1.226 256 L HN 0.801 nan 8.230 nan 0.000 0.429 257 A N 3.751 126.504 122.820 -0.112 0.000 2.491 257 A HA 0.512 4.833 4.320 0.001 0.000 0.261 257 A C 1.358 178.963 177.584 0.035 0.000 1.101 257 A CA 0.555 52.629 52.037 0.060 0.000 0.772 257 A CB -0.439 18.713 19.000 0.253 0.000 1.043 257 A HN 1.760 nan 8.150 nan 0.000 0.501 258 G N 1.365 110.147 108.800 -0.030 0.000 2.194 258 G HA2 0.070 4.031 3.960 0.001 0.000 0.236 258 G HA3 0.070 4.031 3.960 0.001 0.000 0.236 258 G C 0.804 175.727 174.900 0.039 0.000 0.987 258 G CA 0.444 45.496 45.100 -0.079 0.000 0.635 258 G HN 1.983 nan 8.290 nan 0.000 0.520 259 G N -1.455 107.290 108.800 -0.093 0.000 3.243 259 G HA2 0.786 4.746 3.960 0.001 0.000 0.248 259 G HA3 0.786 4.746 3.960 0.001 0.000 0.248 259 G C -0.916 173.442 174.900 -0.904 0.000 1.267 259 G CA -0.135 44.740 45.100 -0.374 0.000 0.906 259 G HN 0.647 nan 8.290 nan 0.000 0.592 260 H N -2.572 116.005 119.070 -0.822 0.000 2.933 260 H HA 0.553 5.110 4.556 0.001 0.000 0.310 260 H C -0.088 175.007 175.328 -0.387 0.000 1.351 260 H CA -0.167 55.688 56.048 -0.321 0.000 1.137 260 H CB 1.663 31.383 29.762 -0.070 0.000 1.853 260 H HN 0.800 nan 8.280 nan 0.000 0.539 261 G N 0.257 109.044 108.800 -0.022 0.000 2.504 261 G HA2 0.148 4.109 3.960 0.001 0.000 0.326 261 G HA3 0.148 4.109 3.960 0.001 0.000 0.326 261 G C -0.207 174.595 174.900 -0.164 0.000 1.073 261 G CA -0.379 44.498 45.100 -0.372 0.000 1.030 261 G HN 0.567 nan 8.290 nan 0.000 0.448 262 D N 1.200 121.614 120.400 0.023 0.000 2.104 262 D HA -0.071 4.569 4.640 0.001 0.000 0.194 262 D C -0.100 175.842 176.300 -0.596 0.000 0.994 262 D CA 1.603 55.495 54.000 -0.179 0.000 0.830 262 D CB 0.098 40.888 40.800 -0.017 0.000 0.959 262 D HN 0.499 nan 8.370 nan 0.000 0.452 263 Y N -0.928 119.275 120.300 -0.162 0.000 2.373 263 Y HA 0.474 5.024 4.550 0.001 0.000 0.336 263 Y C -0.446 175.141 175.900 -0.522 0.000 0.979 263 Y CA -0.908 56.938 58.100 -0.424 0.000 1.080 263 Y CB 2.322 40.414 38.460 -0.613 0.000 1.190 263 Y HN -0.418 nan 8.280 nan 0.000 0.446 264 V N 2.810 122.441 119.914 -0.472 0.000 2.482 264 V HA 0.207 4.327 4.120 0.001 0.000 0.295 264 V C -1.025 174.890 176.094 -0.297 0.000 1.026 264 V CA -1.132 60.913 62.300 -0.425 0.000 0.856 264 V CB 1.465 32.929 31.823 -0.598 0.000 1.001 264 V HN 0.782 nan 8.190 nan 0.000 0.424 265 W N 4.156 125.462 121.300 0.011 0.000 2.072 265 W HA 0.329 4.989 4.660 0.001 0.000 0.413 265 W C 1.139 177.659 176.519 0.002 0.000 0.865 265 W CA -0.223 57.150 57.345 0.047 0.000 1.579 265 W CB 0.735 30.269 29.460 0.124 0.000 1.720 265 W HN 0.830 nan 8.180 nan 0.000 0.301 266 A N 1.864 124.767 122.820 0.138 0.000 1.972 266 A HA -0.217 4.104 4.320 0.001 0.000 0.219 266 A C 2.094 179.763 177.584 0.141 0.000 1.169 266 A CA 2.376 54.509 52.037 0.159 0.000 0.635 266 A CB -0.601 18.504 19.000 0.175 0.000 0.810 266 A HN 0.480 nan 8.150 nan 0.000 0.446 267 T N -4.559 110.062 114.554 0.111 0.000 3.113 267 T HA 0.370 4.720 4.350 0.001 0.000 0.256 267 T C 1.470 176.143 174.700 -0.044 0.000 1.131 267 T CA 1.109 63.238 62.100 0.048 0.000 1.074 267 T CB -0.072 68.821 68.868 0.041 0.000 0.944 267 T HN 1.708 nan 8.240 nan 0.000 0.516 268 G N 1.454 110.241 108.800 -0.022 0.000 2.184 268 G HA2 -0.219 3.741 3.960 0.001 0.000 0.264 268 G HA3 -0.219 3.741 3.960 0.001 0.000 0.264 268 G C -0.079 174.488 174.900 -0.556 0.000 0.975 268 G CA 0.105 45.073 45.100 -0.219 0.000 0.642 268 G HN 0.604 nan 8.290 nan 0.000 0.536 269 K N 0.067 120.257 120.400 -0.349 0.000 2.265 269 K HA 0.552 4.872 4.320 0.001 0.000 0.267 269 K C 0.769 177.257 176.600 -0.187 0.000 0.994 269 K CA -1.147 54.887 56.287 -0.421 0.000 0.860 269 K CB 0.736 33.110 32.500 -0.210 0.000 1.099 269 K HN 0.146 nan 8.250 nan 0.000 0.448 270 F N 0.617 120.485 119.950 -0.136 0.000 2.451 270 F HA -0.108 4.419 4.527 0.001 0.000 0.299 270 F C 1.403 177.249 175.800 0.077 0.000 1.101 270 F CA 0.308 58.218 58.000 -0.150 0.000 1.436 270 F CB 0.118 38.941 39.000 -0.295 0.000 1.074 270 F HN 0.419 nan 8.300 nan 0.000 0.553 271 N N -0.412 118.415 118.700 0.211 0.000 2.398 271 N HA 0.000 4.741 4.740 0.001 0.000 0.188 271 N C -0.011 175.600 175.510 0.168 0.000 1.122 271 N CA 0.499 53.653 53.050 0.172 0.000 0.866 271 N CB -0.002 38.555 38.487 0.116 0.000 0.970 271 N HN -0.017 nan 8.380 nan 0.000 0.462 272 T N 2.912 117.589 114.554 0.205 0.000 2.743 272 T HA 0.316 4.667 4.350 0.001 0.000 0.292 272 T C -2.510 172.339 174.700 0.248 0.000 0.972 272 T CA -1.358 60.848 62.100 0.177 0.000 0.967 272 T CB 1.863 70.815 68.868 0.140 0.000 0.926 272 T HN -0.052 nan 8.240 nan 0.000 0.459 273 P HA 0.084 nan 4.420 nan 0.000 0.263 273 P C -2.310 174.991 177.300 0.001 0.000 1.175 273 P CA -0.930 62.239 63.100 0.115 0.000 0.761 273 P CB -0.238 31.498 31.700 0.060 0.000 0.794 274 P HA 0.114 nan 4.420 nan 0.000 0.275 274 P C -0.560 176.582 177.300 -0.265 0.000 1.228 274 P CA 0.004 62.799 63.100 -0.509 0.000 0.786 274 P CB 0.784 31.770 31.700 -1.191 0.000 0.927 275 D N 0.263 120.527 120.400 -0.226 0.000 2.344 275 D HA 0.274 4.915 4.640 0.001 0.000 0.244 275 D C 0.193 176.359 176.300 -0.223 0.000 1.134 275 D CA 0.074 53.983 54.000 -0.153 0.000 0.930 275 D CB 1.036 41.784 40.800 -0.087 0.000 1.175 275 D HN 0.197 nan 8.370 nan 0.000 0.437 276 V N -2.458 117.338 119.914 -0.197 0.000 3.040 276 V HA 0.447 4.567 4.120 0.001 0.000 0.312 276 V C -0.432 175.533 176.094 -0.215 0.000 1.115 276 V CA -0.964 61.161 62.300 -0.291 0.000 0.998 276 V CB 2.058 33.680 31.823 -0.336 0.000 1.042 276 V HN 0.496 nan 8.190 nan 0.000 0.433 277 D N 0.244 120.493 120.400 -0.252 0.000 2.772 277 D HA -0.137 4.504 4.640 0.001 0.000 0.233 277 D C 0.218 176.490 176.300 -0.045 0.000 1.143 277 D CA 1.060 54.954 54.000 -0.176 0.000 0.700 277 D CB -0.649 40.043 40.800 -0.181 0.000 1.076 277 D HN 0.797 nan 8.370 nan 0.000 0.430 278 Q N 0.101 119.902 119.800 0.001 0.000 2.332 278 Q HA 0.107 4.447 4.340 0.001 0.000 0.263 278 Q C 1.762 177.979 176.000 0.362 0.000 0.979 278 Q CA 0.327 56.226 55.803 0.160 0.000 0.885 278 Q CB 0.888 29.709 28.738 0.139 0.000 1.218 278 Q HN 0.609 nan 8.270 nan 0.000 0.405 279 E N 0.748 121.164 120.200 0.361 0.000 2.099 279 E HA 0.060 4.410 4.350 0.001 0.000 0.191 279 E C -0.314 176.551 176.600 0.442 0.000 0.962 279 E CA 0.470 57.102 56.400 0.385 0.000 0.826 279 E CB 0.458 30.312 29.700 0.257 0.000 0.788 279 E HN 0.359 nan 8.360 nan 0.000 0.461 280 T N 1.155 115.902 114.554 0.321 0.000 3.071 280 T HA 0.374 4.724 4.350 0.001 0.000 0.311 280 T C -1.510 173.329 174.700 0.232 0.000 1.042 280 T CA -0.883 61.277 62.100 0.100 0.000 1.028 280 T CB 0.798 69.613 68.868 -0.088 0.000 1.068 280 T HN 0.354 nan 8.240 nan 0.000 0.451 281 W N 2.306 123.656 121.300 0.083 0.000 2.594 281 W HA 0.881 5.541 4.660 0.001 0.000 0.365 281 W C -1.191 175.418 176.519 0.150 0.000 1.196 281 W CA -1.441 55.963 57.345 0.099 0.000 1.258 281 W CB 0.614 30.120 29.460 0.077 0.000 1.405 281 W HN 0.510 nan 8.180 nan 0.000 0.640 282 F N 1.922 121.992 119.950 0.201 0.000 2.539 282 F HA 0.631 5.159 4.527 0.001 0.000 0.318 282 F C -1.126 174.736 175.800 0.102 0.000 1.135 282 F CA -1.678 56.365 58.000 0.072 0.000 0.915 282 F CB 1.014 40.045 39.000 0.051 0.000 1.176 282 F HN 0.246 nan 8.300 nan 0.000 0.440 283 I N 8.274 128.495 120.570 -0.581 0.000 2.439 283 I HA 0.351 4.521 4.170 0.001 0.000 0.285 283 I C -2.389 173.332 176.117 -0.661 0.000 1.021 283 I CA -2.081 58.989 61.300 -0.383 0.000 1.091 283 I CB 2.123 40.021 38.000 -0.171 0.000 1.242 283 I HN 0.365 nan 8.210 nan 0.000 0.439 284 P HA 0.115 nan 4.420 nan 0.000 0.274 284 P C 0.160 177.388 177.300 -0.119 0.000 1.231 284 P CA -0.098 62.843 63.100 -0.264 0.000 0.790 284 P CB 0.873 32.583 31.700 0.017 0.000 0.951 285 G N 0.494 109.253 108.800 -0.068 0.000 2.321 285 G HA2 0.284 4.244 3.960 0.001 0.000 0.237 285 G HA3 0.284 4.244 3.960 0.001 0.000 0.237 285 G C 1.014 175.931 174.900 0.030 0.000 1.282 285 G CA 0.364 45.455 45.100 -0.016 0.000 0.886 285 G HN 0.900 nan 8.290 nan 0.000 0.528 286 G N -0.305 108.522 108.800 0.046 0.000 2.132 286 G HA2 0.285 4.245 3.960 0.001 0.000 0.234 286 G HA3 0.285 4.245 3.960 0.001 0.000 0.234 286 G C 0.309 175.332 174.900 0.206 0.000 0.989 286 G CA 0.707 45.896 45.100 0.148 0.000 0.676 286 G HN 2.125 nan 8.290 nan 0.000 0.522 287 A N -1.329 121.550 122.820 0.099 0.000 2.593 287 A HA 1.118 5.439 4.320 0.001 0.000 0.290 287 A C -0.136 177.476 177.584 0.047 0.000 1.126 287 A CA 0.184 52.275 52.037 0.090 0.000 0.695 287 A CB 1.203 20.235 19.000 0.054 0.000 1.290 287 A HN 2.100 nan 8.150 nan 0.000 0.414 288 A N -0.620 122.212 122.820 0.019 0.000 2.380 288 A HA 0.954 5.274 4.320 0.001 0.000 0.315 288 A C 0.094 177.687 177.584 0.015 0.000 1.101 288 A CA -0.102 51.956 52.037 0.035 0.000 0.771 288 A CB 1.599 20.596 19.000 -0.004 0.000 1.287 288 A HN 2.255 nan 8.150 nan 0.000 0.436 289 G N -1.202 107.663 108.800 0.109 0.000 2.733 289 G HA2 0.832 4.792 3.960 0.001 0.000 0.288 289 G HA3 0.832 4.792 3.960 0.001 0.000 0.288 289 G C -0.980 174.050 174.900 0.217 0.000 1.373 289 G CA -0.069 45.117 45.100 0.144 0.000 0.895 289 G HN 1.867 nan 8.290 nan 0.000 0.479 290 A N -1.037 121.946 122.820 0.271 0.000 2.459 290 A HA 0.903 5.224 4.320 0.001 0.000 0.296 290 A C -0.459 177.333 177.584 0.347 0.000 1.039 290 A CA 0.065 52.304 52.037 0.337 0.000 0.698 290 A CB 1.486 20.702 19.000 0.360 0.000 1.261 290 A HN 2.161 nan 8.150 nan 0.000 0.405 291 A N 1.350 124.299 122.820 0.215 0.000 2.355 291 A HA 0.793 5.113 4.320 0.001 0.000 0.317 291 A C -1.275 176.431 177.584 0.203 0.000 1.094 291 A CA -0.406 51.621 52.037 -0.016 0.000 0.764 291 A CB 0.765 19.486 19.000 -0.463 0.000 1.230 291 A HN 1.437 nan 8.150 nan 0.000 0.448 292 F N 2.565 122.575 119.950 0.100 0.000 2.444 292 F HA 0.670 5.198 4.527 0.001 0.000 0.342 292 F C -1.150 174.749 175.800 0.165 0.000 1.121 292 F CA -0.559 57.557 58.000 0.194 0.000 0.997 292 F CB 1.222 40.413 39.000 0.318 0.000 1.130 292 F HN 0.596 nan 8.300 nan 0.000 0.454 293 Y N 3.459 123.633 120.300 -0.210 0.000 2.504 293 Y HA 0.491 5.041 4.550 0.001 0.000 0.344 293 Y C -1.078 174.625 175.900 -0.328 0.000 1.023 293 Y CA -1.026 56.938 58.100 -0.226 0.000 1.020 293 Y CB 2.068 40.260 38.460 -0.447 0.000 1.282 293 Y HN 0.508 nan 8.280 nan 0.000 0.454 294 T N 6.869 120.934 114.554 -0.815 0.000 2.770 294 T HA 0.381 4.731 4.350 0.001 0.000 0.297 294 T C -0.691 173.385 174.700 -1.039 0.000 0.997 294 T CA -0.278 61.450 62.100 -0.621 0.000 0.949 294 T CB -0.333 68.379 68.868 -0.259 0.000 0.941 294 T HN 0.375 nan 8.240 nan 0.000 0.457 295 F N 2.368 121.978 119.950 -0.568 0.000 2.572 295 F HA 0.111 4.638 4.527 0.001 0.000 0.370 295 F C 1.804 177.475 175.800 -0.214 0.000 1.103 295 F CA 0.350 58.136 58.000 -0.356 0.000 1.286 295 F CB 0.734 39.622 39.000 -0.187 0.000 1.105 295 F HN 0.597 nan 8.300 nan 0.000 0.583 296 Q N 0.896 120.743 119.800 0.078 0.000 2.211 296 Q HA 0.162 4.503 4.340 0.001 0.000 0.242 296 Q C -0.407 175.613 176.000 0.033 0.000 0.825 296 Q CA 0.029 55.846 55.803 0.024 0.000 0.951 296 Q CB 1.118 29.839 28.738 -0.028 0.000 1.130 296 Q HN 0.555 nan 8.270 nan 0.000 0.496 297 Q N 1.009 120.920 119.800 0.185 0.000 2.372 297 Q HA 0.437 4.778 4.340 0.001 0.000 0.273 297 Q C -2.603 173.599 176.000 0.337 0.000 1.078 297 Q CA -1.846 54.014 55.803 0.095 0.000 0.806 297 Q CB 2.705 31.412 28.738 -0.052 0.000 1.332 297 Q HN -0.007 nan 8.270 nan 0.000 0.435 298 P HA 0.571 nan 4.420 nan 0.000 0.279 298 P C -0.028 177.502 177.300 0.384 0.000 1.276 298 P CA 0.197 63.488 63.100 0.319 0.000 0.801 298 P CB 1.318 33.175 31.700 0.262 0.000 1.127 299 G N -0.411 108.567 108.800 0.296 0.000 2.373 299 G HA2 -0.079 3.881 3.960 0.001 0.000 0.634 299 G HA3 -0.079 3.881 3.960 0.001 0.000 0.634 299 G C -1.353 173.693 174.900 0.244 0.000 1.267 299 G CA -0.513 44.717 45.100 0.217 0.000 1.008 299 G HN 0.690 nan 8.290 nan 0.000 0.497 300 I N 0.148 120.788 120.570 0.116 0.000 2.428 300 I HA 0.681 4.852 4.170 0.001 0.000 0.289 300 I C -0.724 175.459 176.117 0.110 0.000 1.019 300 I CA -0.969 60.400 61.300 0.115 0.000 1.351 300 I CB 0.544 38.503 38.000 -0.069 0.000 1.412 300 I HN 0.480 nan 8.210 nan 0.000 0.513 301 Y N 5.703 126.100 120.300 0.162 0.000 2.409 301 Y HA 0.610 5.160 4.550 0.001 0.000 0.343 301 Y C 0.286 176.368 175.900 0.304 0.000 0.973 301 Y CA -0.810 57.441 58.100 0.252 0.000 1.064 301 Y CB 1.966 40.649 38.460 0.372 0.000 1.207 301 Y HN 0.585 nan 8.280 nan 0.000 0.452 302 A N 3.166 126.237 122.820 0.418 0.000 2.301 302 A HA 0.511 4.831 4.320 0.001 0.000 0.298 302 A C -1.830 176.039 177.584 0.474 0.000 1.185 302 A CA -0.457 51.868 52.037 0.480 0.000 0.830 302 A CB 0.045 19.297 19.000 0.419 0.000 1.112 302 A HN 0.694 nan 8.150 nan 0.000 0.508 303 Y N 3.455 123.963 120.300 0.347 0.000 2.328 303 Y HA 0.519 5.070 4.550 0.001 0.000 0.333 303 Y C -0.310 175.741 175.900 0.252 0.000 0.958 303 Y CA -0.639 57.623 58.100 0.270 0.000 1.167 303 Y CB 1.433 40.080 38.460 0.312 0.000 1.151 303 Y HN 0.831 nan 8.280 nan 0.000 0.470 304 V N 2.975 122.774 119.914 -0.191 0.000 3.160 304 V HA 0.571 4.692 4.120 0.001 0.000 0.310 304 V C -1.035 174.954 176.094 -0.175 0.000 1.181 304 V CA -1.224 61.016 62.300 -0.100 0.000 1.047 304 V CB 1.977 33.669 31.823 -0.219 0.000 1.068 304 V HN 0.802 nan 8.190 nan 0.000 0.441 305 N N 1.113 119.763 118.700 -0.083 0.000 2.430 305 N HA 0.150 4.890 4.740 0.001 0.000 0.265 305 N C 0.382 175.809 175.510 -0.139 0.000 1.100 305 N CA 0.041 53.029 53.050 -0.104 0.000 0.961 305 N CB 0.473 38.903 38.487 -0.095 0.000 1.075 305 N HN 0.954 nan 8.380 nan 0.000 0.478 306 H N 2.944 121.913 119.070 -0.169 0.000 2.572 306 H HA 0.014 4.571 4.556 0.001 0.000 0.278 306 H C -0.296 174.977 175.328 -0.091 0.000 1.050 306 H CA 0.167 56.133 56.048 -0.136 0.000 1.168 306 H CB -0.066 29.586 29.762 -0.182 0.000 1.316 306 H HN 0.538 nan 8.280 nan 0.000 0.610 307 N N 1.369 120.075 118.700 0.010 0.000 2.415 307 N HA -0.012 4.728 4.740 0.001 0.000 0.246 307 N C 1.044 176.519 175.510 -0.058 0.000 1.078 307 N CA -0.207 52.851 53.050 0.013 0.000 0.942 307 N CB 0.465 38.948 38.487 -0.006 0.000 1.140 307 N HN 0.306 nan 8.380 nan 0.000 0.501 308 L N 3.675 124.875 121.223 -0.038 0.000 2.353 308 L HA -0.086 4.254 4.340 0.001 0.000 0.220 308 L C 1.886 178.779 176.870 0.038 0.000 1.133 308 L CA 0.722 55.554 54.840 -0.013 0.000 0.798 308 L CB -0.113 41.984 42.059 0.063 0.000 0.922 308 L HN 0.587 nan 8.230 nan 0.000 0.445 309 I N -0.371 120.201 120.570 0.002 0.000 2.286 309 I HA -0.211 3.959 4.170 0.001 0.000 0.245 309 I C 2.364 178.442 176.117 -0.064 0.000 1.104 309 I CA 1.143 62.441 61.300 -0.004 0.000 1.397 309 I CB -0.225 37.769 38.000 -0.010 0.000 1.072 309 I HN 0.240 nan 8.210 nan 0.000 0.417 310 E N 1.130 121.270 120.200 -0.100 0.000 2.110 310 E HA -0.205 4.145 4.350 0.001 0.000 0.193 310 E C 2.321 178.763 176.600 -0.263 0.000 0.988 310 E CA 1.310 57.615 56.400 -0.159 0.000 0.804 310 E CB -0.143 29.471 29.700 -0.144 0.000 0.745 310 E HN 0.518 nan 8.360 nan 0.000 0.458 311 A N 0.457 123.074 122.820 -0.338 0.000 1.872 311 A HA -0.083 4.237 4.320 0.001 0.000 0.214 311 A C 1.697 178.865 177.584 -0.693 0.000 1.187 311 A CA 1.043 52.707 52.037 -0.622 0.000 0.614 311 A CB -0.434 18.056 19.000 -0.850 0.000 0.826 311 A HN 0.200 nan 8.150 nan 0.000 0.442 312 F N -1.229 118.646 119.950 -0.125 0.000 2.731 312 F HA 0.195 4.723 4.527 0.001 0.000 0.298 312 F C 2.225 177.974 175.800 -0.085 0.000 1.106 312 F CA 0.248 58.191 58.000 -0.095 0.000 1.329 312 F CB 0.562 39.516 39.000 -0.075 0.000 1.100 312 F HN 0.115 nan 8.300 nan 0.000 0.592 313 E N -0.434 119.784 120.200 0.030 0.000 2.290 313 E HA 0.139 4.489 4.350 0.001 0.000 0.199 313 E C 1.715 178.270 176.600 -0.075 0.000 0.912 313 E CA 0.514 56.909 56.400 -0.008 0.000 0.924 313 E CB 0.171 29.864 29.700 -0.013 0.000 0.901 313 E HN 0.230 nan 8.360 nan 0.000 0.487 314 L N -0.649 120.500 121.223 -0.122 0.000 2.554 314 L HA 0.281 4.621 4.340 0.001 0.000 0.225 314 L C 1.397 178.165 176.870 -0.170 0.000 1.104 314 L CA 1.102 55.844 54.840 -0.164 0.000 0.866 314 L CB 0.355 42.315 42.059 -0.165 0.000 1.047 314 L HN 0.294 nan 8.230 nan 0.000 0.468 315 G N -1.232 107.439 108.800 -0.216 0.000 2.192 315 G HA2 -0.161 3.800 3.960 0.001 0.000 0.193 315 G HA3 -0.161 3.800 3.960 0.001 0.000 0.193 315 G C 0.649 175.263 174.900 -0.477 0.000 0.999 315 G CA -0.068 44.878 45.100 -0.257 0.000 0.659 315 G HN 0.466 nan 8.290 nan 0.000 0.503 316 A N 0.247 122.695 122.820 -0.620 0.000 3.063 316 A HA 0.834 5.155 4.320 0.001 0.000 0.263 316 A C 0.722 177.694 177.584 -1.020 0.000 1.736 316 A CA 1.234 52.605 52.037 -1.110 0.000 1.408 316 A CB -0.695 17.809 19.000 -0.828 0.000 1.108 316 A HN 2.038 nan 8.150 nan 0.000 0.621 317 A N 0.381 122.772 122.820 -0.714 0.000 2.455 317 A HA 0.848 5.169 4.320 0.001 0.000 0.300 317 A C -0.220 177.395 177.584 0.052 0.000 1.040 317 A CA 0.162 52.050 52.037 -0.250 0.000 0.697 317 A CB 1.212 19.938 19.000 -0.456 0.000 1.265 317 A HN 1.722 nan 8.150 nan 0.000 0.407 318 A N 1.472 124.463 122.820 0.284 0.000 2.435 318 A HA 0.910 5.230 4.320 0.001 0.000 0.296 318 A C -0.804 176.882 177.584 0.170 0.000 1.147 318 A CA -0.534 51.589 52.037 0.145 0.000 0.775 318 A CB 1.040 20.132 19.000 0.153 0.000 1.340 318 A HN 0.969 nan 8.150 nan 0.000 0.427 319 H N -1.217 117.854 119.070 0.002 0.000 2.690 319 H HA 0.584 5.141 4.556 0.001 0.000 0.368 319 H C -1.799 173.444 175.328 -0.142 0.000 1.150 319 H CA -0.398 55.681 56.048 0.051 0.000 1.174 319 H CB 2.010 31.807 29.762 0.058 0.000 1.684 319 H HN 0.505 nan 8.280 nan 0.000 0.538 320 F N 1.483 121.553 119.950 0.199 0.000 2.495 320 F HA 0.362 4.889 4.527 0.001 0.000 0.327 320 F C -0.131 175.709 175.800 0.067 0.000 1.103 320 F CA -0.706 57.311 58.000 0.028 0.000 0.949 320 F CB 1.682 40.670 39.000 -0.020 0.000 1.142 320 F HN 0.196 nan 8.300 nan 0.000 0.457 321 K N 3.326 123.815 120.400 0.149 0.000 2.339 321 K HA 0.613 4.934 4.320 0.001 0.000 0.264 321 K C -1.392 175.239 176.600 0.052 0.000 0.986 321 K CA -0.598 55.757 56.287 0.114 0.000 0.866 321 K CB 1.978 34.520 32.500 0.069 0.000 1.103 321 K HN 0.316 nan 8.250 nan 0.000 0.441 322 V N 2.642 122.597 119.914 0.068 0.000 2.459 322 V HA 0.302 4.423 4.120 0.001 0.000 0.295 322 V C 0.389 176.513 176.094 0.051 0.000 1.029 322 V CA -0.814 61.458 62.300 -0.046 0.000 0.874 322 V CB 1.647 33.378 31.823 -0.153 0.000 0.985 322 V HN 0.885 nan 8.190 nan 0.000 0.438 323 T N 1.049 115.616 114.554 0.022 0.000 2.927 323 T HA 0.922 5.272 4.350 0.001 0.000 0.281 323 T C 0.218 174.959 174.700 0.068 0.000 0.998 323 T CA 0.087 62.220 62.100 0.056 0.000 1.019 323 T CB 1.753 70.647 68.868 0.042 0.000 1.061 323 T HN 1.814 nan 8.240 nan 0.000 0.518 324 G N 0.293 109.142 108.800 0.082 0.000 2.343 324 G HA2 0.152 4.112 3.960 0.001 0.000 0.465 324 G HA3 0.152 4.112 3.960 0.001 0.000 0.465 324 G C -1.482 173.486 174.900 0.115 0.000 1.282 324 G CA -1.049 44.102 45.100 0.085 0.000 0.996 324 G HN 0.875 nan 8.290 nan 0.000 0.521 325 E N -0.078 120.182 120.200 0.101 0.000 2.283 325 E HA 0.220 4.571 4.350 0.001 0.000 0.278 325 E C -0.214 176.477 176.600 0.153 0.000 1.027 325 E CA -0.645 55.831 56.400 0.128 0.000 0.843 325 E CB 1.583 31.336 29.700 0.088 0.000 1.062 325 E HN 0.490 nan 8.360 nan 0.000 0.401 326 W N 4.078 125.410 121.300 0.053 0.000 2.216 326 W HA 0.060 4.720 4.660 0.001 0.000 0.326 326 W C -0.376 176.176 176.519 0.054 0.000 1.319 326 W CA -0.135 57.245 57.345 0.058 0.000 1.213 326 W CB 0.760 30.248 29.460 0.045 0.000 1.171 326 W HN 0.419 nan 8.180 nan 0.000 0.557 327 N N 4.611 122.839 118.700 -0.786 0.000 2.527 327 N HA 0.017 4.757 4.740 0.001 0.000 0.236 327 N C 0.358 175.602 175.510 -0.442 0.000 0.999 327 N CA 0.022 52.800 53.050 -0.455 0.000 0.935 327 N CB 0.553 38.821 38.487 -0.365 0.000 1.132 327 N HN 0.402 nan 8.380 nan 0.000 0.511 328 D N 1.509 121.903 120.400 -0.009 0.000 2.312 328 D HA -0.134 4.507 4.640 0.001 0.000 0.211 328 D C 0.752 177.106 176.300 0.090 0.000 0.964 328 D CA 0.622 54.736 54.000 0.191 0.000 0.877 328 D CB 0.497 41.445 40.800 0.246 0.000 0.924 328 D HN 0.617 nan 8.370 nan 0.000 0.515 329 D N 0.885 121.295 120.400 0.015 0.000 2.097 329 D HA -0.082 4.559 4.640 0.001 0.000 0.197 329 D C 2.333 178.635 176.300 0.003 0.000 0.984 329 D CA 0.595 54.603 54.000 0.013 0.000 0.826 329 D CB -0.129 40.668 40.800 -0.005 0.000 0.973 329 D HN 0.145 nan 8.370 nan 0.000 0.460 330 L N -1.029 120.163 121.223 -0.051 0.000 2.046 330 L HA 0.011 4.351 4.340 0.001 0.000 0.208 330 L C 1.298 178.173 176.870 0.008 0.000 1.077 330 L CA 0.612 55.423 54.840 -0.048 0.000 0.747 330 L CB -0.105 41.880 42.059 -0.124 0.000 0.896 330 L HN 0.187 nan 8.230 nan 0.000 0.432 331 M N -1.403 118.223 119.600 0.043 0.000 2.373 331 M HA 0.300 4.780 4.480 0.001 0.000 0.290 331 M C -1.442 175.108 176.300 0.416 0.000 1.143 331 M CA -0.120 55.309 55.300 0.215 0.000 0.949 331 M CB 2.323 35.093 32.600 0.283 0.000 1.756 331 M HN -0.244 nan 8.290 nan 0.000 0.494 332 T N 1.402 116.131 114.554 0.292 0.000 2.932 332 T HA 0.407 4.757 4.350 0.001 0.000 0.318 332 T C -1.555 173.223 174.700 0.130 0.000 1.265 332 T CA -0.381 61.875 62.100 0.259 0.000 1.036 332 T CB 1.915 70.908 68.868 0.208 0.000 1.209 332 T HN 0.659 nan 8.240 nan 0.000 0.484 333 S N 3.169 118.904 115.700 0.057 0.000 2.485 333 S HA 0.300 4.770 4.470 0.001 0.000 0.312 333 S C 1.468 176.078 174.600 0.017 0.000 1.102 333 S CA -0.655 57.554 58.200 0.015 0.000 1.066 333 S CB -0.194 62.981 63.200 -0.041 0.000 1.102 333 S HN 0.542 nan 8.310 nan 0.000 0.519 334 V N 4.936 124.868 119.914 0.029 0.000 2.343 334 V HA 0.014 4.134 4.120 0.001 0.000 0.247 334 V C 0.753 176.854 176.094 0.011 0.000 1.051 334 V CA 1.257 63.572 62.300 0.025 0.000 1.036 334 V CB -0.445 31.395 31.823 0.028 0.000 0.654 334 V HN 0.737 nan 8.190 nan 0.000 0.451 335 L N 0.095 121.322 121.223 0.006 0.000 2.446 335 L HA 0.762 5.102 4.340 0.001 0.000 0.268 335 L C -0.054 176.810 176.870 -0.009 0.000 0.975 335 L CA -0.488 54.351 54.840 -0.001 0.000 0.848 335 L CB 0.969 43.029 42.059 0.001 0.000 1.225 335 L HN 0.042 nan 8.230 nan 0.000 0.410 336 A N 5.617 128.426 122.820 -0.018 0.000 2.406 336 A HA 0.601 4.922 4.320 0.001 0.000 0.243 336 A C -2.213 175.358 177.584 -0.022 0.000 1.082 336 A CA -0.958 51.063 52.037 -0.027 0.000 0.786 336 A CB -0.719 18.258 19.000 -0.037 0.000 1.029 336 A HN 0.681 nan 8.150 nan 0.000 0.495 337 P HA 0.073 nan 4.420 nan 0.000 0.257 337 P C -0.404 176.885 177.300 -0.018 0.000 1.162 337 P CA 1.027 64.115 63.100 -0.020 0.000 0.762 337 P CB 0.219 31.905 31.700 -0.024 0.000 0.753 338 S N 1.468 117.159 115.700 -0.014 0.000 2.588 338 S HA 0.723 5.193 4.470 0.001 0.000 0.269 338 S C 0.093 174.687 174.600 -0.010 0.000 1.157 338 S CA -0.780 57.413 58.200 -0.012 0.000 0.824 338 S CB 1.210 64.403 63.200 -0.011 0.000 1.126 338 S HN 0.449 nan 8.310 nan 0.000 0.464 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 339 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925