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 1l9p_1_A 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 PHLGGGHGDY 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 0.000 177.600 177.584 0.026 0.000 1.274 4 A CA 0.000 52.060 52.037 0.039 0.000 0.836 4 A CB 0.000 19.023 19.000 0.039 0.000 0.831 5 T N -1.103 113.458 114.554 0.012 0.000 2.716 5 T HA 0.422 4.774 4.350 0.003 0.000 0.335 5 T C 1.472 176.167 174.700 -0.009 0.000 1.081 5 T CA 0.787 62.888 62.100 0.002 0.000 1.073 5 T CB 0.382 69.249 68.868 -0.003 0.000 0.993 5 T HN 2.143 nan 8.240 nan 0.000 0.547 6 A N 1.342 124.154 122.820 -0.014 0.000 1.898 6 A HA 0.238 4.560 4.320 0.003 0.000 0.216 6 A C 2.731 180.292 177.584 -0.038 0.000 1.181 6 A CA 1.740 53.760 52.037 -0.027 0.000 0.620 6 A CB -1.528 17.459 19.000 -0.022 0.000 0.819 6 A HN 1.284 nan 8.150 nan 0.000 0.442 7 A N -0.193 122.610 122.820 -0.029 0.000 1.902 7 A HA -0.164 4.158 4.320 0.003 0.000 0.217 7 A C 1.907 179.467 177.584 -0.039 0.000 1.181 7 A CA 1.638 53.656 52.037 -0.032 0.000 0.623 7 A CB -0.552 18.434 19.000 -0.023 0.000 0.818 7 A HN 0.624 nan 8.150 nan 0.000 0.443 8 E N -0.254 119.928 120.200 -0.030 0.000 2.058 8 E HA -0.195 4.157 4.350 0.003 0.000 0.194 8 E C 1.900 178.469 176.600 -0.052 0.000 0.997 8 E CA 1.475 57.858 56.400 -0.028 0.000 0.801 8 E CB -0.325 29.370 29.700 -0.008 0.000 0.746 8 E HN 0.714 nan 8.360 nan 0.000 0.450 9 I N 0.875 121.397 120.570 -0.079 0.000 2.226 9 I HA -0.244 3.927 4.170 0.003 0.000 0.245 9 I C 2.533 178.542 176.117 -0.180 0.000 1.100 9 I CA 0.911 62.106 61.300 -0.175 0.000 1.374 9 I CB -0.349 37.515 38.000 -0.227 0.000 1.057 9 I HN 0.080 nan 8.210 nan 0.000 0.413 10 A N 0.640 123.385 122.820 -0.125 0.000 2.019 10 A HA -0.053 4.269 4.320 0.003 0.000 0.219 10 A C 2.377 179.908 177.584 -0.087 0.000 1.164 10 A CA 1.714 53.687 52.037 -0.107 0.000 0.644 10 A CB -0.545 18.410 19.000 -0.076 0.000 0.805 10 A HN 0.451 nan 8.150 nan 0.000 0.449 11 A N -0.826 121.951 122.820 -0.073 0.000 2.178 11 A HA 0.432 4.754 4.320 0.003 0.000 0.211 11 A C 0.913 178.464 177.584 -0.055 0.000 1.157 11 A CA -0.293 51.711 52.037 -0.055 0.000 0.780 11 A CB -0.313 18.663 19.000 -0.040 0.000 0.828 11 A HN 0.424 nan 8.150 nan 0.000 0.476 12 L N 0.916 122.098 121.223 -0.069 0.000 2.506 12 L HA 0.120 4.462 4.340 0.003 0.000 0.281 12 L C -2.157 174.680 176.870 -0.055 0.000 1.228 12 L CA -1.484 53.325 54.840 -0.052 0.000 0.850 12 L CB 0.025 42.051 42.059 -0.055 0.000 1.110 12 L HN 0.093 nan 8.230 nan 0.000 0.496 13 P HA 0.176 nan 4.420 nan 0.000 0.269 13 P C -1.021 176.246 177.300 -0.055 0.000 1.209 13 P CA -0.275 62.799 63.100 -0.043 0.000 0.776 13 P CB 0.609 32.288 31.700 -0.034 0.000 0.876 14 R N 1.809 122.270 120.500 -0.064 0.000 2.445 14 R HA 0.452 4.794 4.340 0.003 0.000 0.308 14 R C -0.420 175.828 176.300 -0.087 0.000 0.961 14 R CA -0.427 55.625 56.100 -0.081 0.000 0.862 14 R CB 1.086 31.337 30.300 -0.082 0.000 1.144 14 R HN 0.419 nan 8.270 nan 0.000 0.447 15 Q N 2.712 122.444 119.800 -0.114 0.000 2.292 15 Q HA 0.341 4.682 4.340 0.003 0.000 0.270 15 Q C -1.114 174.763 176.000 -0.206 0.000 1.024 15 Q CA -0.742 54.983 55.803 -0.129 0.000 0.768 15 Q CB 1.423 30.097 28.738 -0.107 0.000 1.250 15 Q HN 0.406 nan 8.270 nan 0.000 0.447 16 K N 1.933 122.223 120.400 -0.184 0.000 2.205 16 K HA 0.496 4.818 4.320 0.003 0.000 0.279 16 K C -0.931 175.515 176.600 -0.257 0.000 1.027 16 K CA -0.454 55.694 56.287 -0.232 0.000 0.932 16 K CB 1.700 34.115 32.500 -0.141 0.000 1.032 16 K HN 0.320 nan 8.250 nan 0.000 0.466 17 V N 2.684 122.365 119.914 -0.389 0.000 2.680 17 V HA 0.184 4.306 4.120 0.003 0.000 0.309 17 V C -0.488 175.509 176.094 -0.162 0.000 1.052 17 V CA -0.938 61.164 62.300 -0.330 0.000 0.908 17 V CB 1.845 33.302 31.823 -0.610 0.000 1.001 17 V HN 0.725 nan 8.190 nan 0.000 0.431 18 E N 3.924 124.092 120.200 -0.052 0.000 2.167 18 E HA 0.452 4.804 4.350 0.003 0.000 0.284 18 E C -0.835 175.824 176.600 0.097 0.000 1.016 18 E CA -0.339 56.080 56.400 0.031 0.000 0.817 18 E CB 1.427 31.152 29.700 0.042 0.000 1.080 18 E HN 0.457 nan 8.360 nan 0.000 0.397 19 L N 2.823 124.131 121.223 0.141 0.000 2.453 19 L HA 0.330 4.672 4.340 0.003 0.000 0.261 19 L C 0.141 177.130 176.870 0.197 0.000 1.179 19 L CA -0.546 54.415 54.840 0.202 0.000 0.813 19 L CB 0.713 42.885 42.059 0.189 0.000 1.110 19 L HN 0.355 nan 8.230 nan 0.000 0.466 20 V N -2.099 117.959 119.914 0.241 0.000 2.914 20 V HA 0.509 4.631 4.120 0.003 0.000 0.314 20 V C -0.846 175.385 176.094 0.228 0.000 1.084 20 V CA -1.039 61.388 62.300 0.212 0.000 0.963 20 V CB 2.027 33.982 31.823 0.219 0.000 1.025 20 V HN 0.568 nan 8.190 nan 0.000 0.432 21 D N 3.700 124.226 120.400 0.211 0.000 2.382 21 D HA 0.393 5.035 4.640 0.003 0.000 0.245 21 D C -2.502 173.949 176.300 0.253 0.000 1.120 21 D CA -1.094 53.031 54.000 0.209 0.000 0.890 21 D CB 1.087 41.988 40.800 0.168 0.000 1.201 21 D HN 0.517 nan 8.370 nan 0.000 0.433 22 P HA 0.060 nan 4.420 nan 0.000 0.268 22 P C -1.801 175.513 177.300 0.022 0.000 1.208 22 P CA -0.861 62.294 63.100 0.092 0.000 0.777 22 P CB 0.149 31.830 31.700 -0.030 0.000 0.875 23 P HA 0.030 nan 4.420 nan 0.000 0.249 23 P C -0.215 176.982 177.300 -0.172 0.000 1.229 23 P CA 0.400 63.356 63.100 -0.239 0.000 0.788 23 P CB 0.100 31.559 31.700 -0.402 0.000 1.072 24 F N 0.069 120.112 119.950 0.155 0.000 2.403 24 F HA 0.256 4.785 4.527 0.003 0.000 0.320 24 F C 1.130 176.998 175.800 0.113 0.000 1.176 24 F CA -0.440 57.632 58.000 0.119 0.000 1.206 24 F CB 0.414 39.473 39.000 0.098 0.000 1.235 24 F HN -0.355 nan 8.300 nan 0.000 0.565 25 V N 0.227 120.297 119.914 0.260 0.000 2.789 25 V HA 0.210 4.332 4.120 0.003 0.000 0.311 25 V C -0.084 176.121 176.094 0.185 0.000 1.073 25 V CA -1.109 61.283 62.300 0.154 0.000 0.921 25 V CB 1.595 33.441 31.823 0.038 0.000 1.009 25 V HN 0.816 nan 8.190 nan 0.000 0.426 26 H N 2.690 121.893 119.070 0.223 0.000 2.822 26 H HA 0.467 5.025 4.556 0.003 0.000 0.373 26 H C 0.233 175.744 175.328 0.305 0.000 1.223 26 H CA 0.021 56.207 56.048 0.230 0.000 1.436 26 H CB 0.922 30.825 29.762 0.235 0.000 1.439 26 H HN 0.805 nan 8.280 nan 0.000 0.618 27 A N 3.104 126.172 122.820 0.413 0.000 2.546 27 A HA 0.175 4.497 4.320 0.003 0.000 0.243 27 A C 0.116 177.949 177.584 0.415 0.000 1.063 27 A CA 0.483 52.691 52.037 0.286 0.000 0.757 27 A CB -0.452 18.659 19.000 0.185 0.000 0.991 27 A HN 1.041 nan 8.150 nan 0.000 0.503 28 H N -0.296 118.853 119.070 0.133 0.000 2.967 28 H HA 0.670 5.228 4.556 0.003 0.000 0.318 28 H C -1.321 174.072 175.328 0.107 0.000 1.375 28 H CA -0.132 56.003 56.048 0.146 0.000 1.132 28 H CB 0.790 30.610 29.762 0.096 0.000 1.848 28 H HN 0.670 nan 8.280 nan 0.000 0.524 29 S N -0.291 115.519 115.700 0.185 0.000 2.503 29 S HA 0.199 4.670 4.470 0.003 0.000 0.301 29 S C 0.728 175.463 174.600 0.226 0.000 1.087 29 S CA -0.485 57.754 58.200 0.064 0.000 1.042 29 S CB 2.001 65.222 63.200 0.035 0.000 1.043 29 S HN 0.681 nan 8.310 nan 0.000 0.489 30 Q N 1.746 121.576 119.800 0.051 0.000 2.046 30 Q HA 0.031 4.372 4.340 0.003 0.000 0.200 30 Q C 0.178 176.290 176.000 0.186 0.000 0.975 30 Q CA 1.122 56.969 55.803 0.073 0.000 0.836 30 Q CB -0.046 28.550 28.738 -0.236 0.000 0.896 30 Q HN 0.569 nan 8.270 nan 0.000 0.428 31 V N 1.542 121.473 119.914 0.028 0.000 2.498 31 V HA 0.281 4.403 4.120 0.003 0.000 0.279 31 V C 0.058 176.039 176.094 -0.189 0.000 1.048 31 V CA -0.629 61.650 62.300 -0.035 0.000 0.967 31 V CB 0.994 32.781 31.823 -0.061 0.000 0.988 31 V HN 0.280 nan 8.190 nan 0.000 0.473 32 A N 4.766 127.313 122.820 -0.454 0.000 2.520 32 A HA 0.245 4.567 4.320 0.003 0.000 0.235 32 A C 0.297 177.702 177.584 -0.299 0.000 1.065 32 A CA -0.028 51.572 52.037 -0.729 0.000 0.764 32 A CB 0.002 18.631 19.000 -0.618 0.000 1.002 32 A HN 0.872 nan 8.150 nan 0.000 0.502 33 E N 1.014 121.079 120.200 -0.225 0.000 2.114 33 E HA 0.494 4.846 4.350 0.003 0.000 0.266 33 E C 0.496 177.044 176.600 -0.085 0.000 0.896 33 E CA 0.309 56.642 56.400 -0.112 0.000 0.750 33 E CB 1.190 30.849 29.700 -0.068 0.000 1.121 33 E HN 1.392 nan 8.360 nan 0.000 0.413 34 G N 2.305 111.063 108.800 -0.070 0.000 2.760 34 G HA2 -0.163 3.799 3.960 0.003 0.000 0.246 34 G HA3 -0.163 3.799 3.960 0.003 0.000 0.246 34 G C 0.307 175.177 174.900 -0.049 0.000 1.359 34 G CA -0.736 44.335 45.100 -0.049 0.000 0.861 34 G HN 0.690 nan 8.290 nan 0.000 0.541 35 G N -0.276 108.506 108.800 -0.029 0.000 2.535 35 G HA2 0.671 4.632 3.960 0.003 0.000 0.282 35 G HA3 0.671 4.632 3.960 0.003 0.000 0.282 35 G C -2.219 172.678 174.900 -0.005 0.000 1.350 35 G CA -0.312 44.778 45.100 -0.017 0.000 1.039 35 G HN 0.708 nan 8.290 nan 0.000 0.509 36 P HA 0.163 nan 4.420 nan 0.000 0.265 36 P C -0.496 176.842 177.300 0.062 0.000 1.187 36 P CA 0.599 63.728 63.100 0.048 0.000 0.766 36 P CB 0.504 32.252 31.700 0.080 0.000 0.820 37 K N 0.904 121.348 120.400 0.073 0.000 2.480 37 K HA 0.550 4.872 4.320 0.003 0.000 0.258 37 K C -1.236 175.412 176.600 0.079 0.000 0.990 37 K CA -1.126 55.190 56.287 0.049 0.000 0.857 37 K CB 1.946 34.453 32.500 0.011 0.000 1.384 37 K HN -0.015 nan 8.250 nan 0.000 0.446 38 V N 2.477 122.399 119.914 0.014 0.000 2.334 38 V HA 0.146 4.268 4.120 0.003 0.000 0.267 38 V C -0.398 175.646 176.094 -0.083 0.000 1.040 38 V CA -0.755 61.537 62.300 -0.013 0.000 0.866 38 V CB 1.084 32.853 31.823 -0.090 0.000 1.019 38 V HN 0.421 nan 8.190 nan 0.000 0.468 39 V N 5.469 125.319 119.914 -0.107 0.000 2.385 39 V HA 0.299 4.421 4.120 0.003 0.000 0.269 39 V C 0.312 176.188 176.094 -0.364 0.000 1.043 39 V CA -0.527 61.627 62.300 -0.243 0.000 0.906 39 V CB 0.973 32.684 31.823 -0.187 0.000 0.995 39 V HN 0.871 nan 8.190 nan 0.000 0.467 40 E N 4.452 124.380 120.200 -0.453 0.000 2.191 40 E HA 0.647 4.998 4.350 0.003 0.000 0.278 40 E C -1.307 174.942 176.600 -0.584 0.000 0.972 40 E CA -0.238 55.944 56.400 -0.364 0.000 0.804 40 E CB 1.644 31.219 29.700 -0.209 0.000 1.110 40 E HN 0.549 nan 8.360 nan 0.000 0.394 41 F N 0.351 120.255 119.950 -0.075 0.000 2.588 41 F HA 0.454 4.983 4.527 0.003 0.000 0.314 41 F C 0.034 175.815 175.800 -0.032 0.000 1.069 41 F CA -0.738 57.222 58.000 -0.066 0.000 0.931 41 F CB 2.530 41.488 39.000 -0.071 0.000 1.260 41 F HN 0.179 nan 8.300 nan 0.000 0.465 42 T N 3.343 118.010 114.554 0.188 0.000 2.886 42 T HA 0.663 5.015 4.350 0.003 0.000 0.292 42 T C -0.727 174.046 174.700 0.121 0.000 1.012 42 T CA -0.676 61.496 62.100 0.120 0.000 0.982 42 T CB 1.364 70.277 68.868 0.075 0.000 1.018 42 T HN 0.403 nan 8.240 nan 0.000 0.451 43 M N 2.731 122.396 119.600 0.109 0.000 2.326 43 M HA 0.496 4.977 4.480 0.003 0.000 0.292 43 M C -1.161 175.214 176.300 0.126 0.000 1.081 43 M CA -0.986 54.385 55.300 0.119 0.000 0.919 43 M CB 2.567 35.238 32.600 0.117 0.000 1.634 43 M HN 0.250 nan 8.290 nan 0.000 0.451 44 V N 4.067 124.048 119.914 0.112 0.000 2.427 44 V HA 0.472 4.594 4.120 0.003 0.000 0.286 44 V C -0.048 176.091 176.094 0.075 0.000 1.034 44 V CA -0.623 61.728 62.300 0.086 0.000 0.893 44 V CB 1.792 33.653 31.823 0.063 0.000 0.982 44 V HN 0.693 nan 8.190 nan 0.000 0.452 45 I N 4.366 124.954 120.570 0.031 0.000 2.395 45 I HA 0.324 4.496 4.170 0.003 0.000 0.289 45 I C 0.265 176.329 176.117 -0.088 0.000 1.023 45 I CA 0.070 61.316 61.300 -0.091 0.000 1.350 45 I CB 0.722 38.577 38.000 -0.242 0.000 1.409 45 I HN 0.641 nan 8.210 nan 0.000 0.507 46 E N 6.061 126.195 120.200 -0.110 0.000 2.191 46 E HA 0.325 4.677 4.350 0.003 0.000 0.263 46 E C -1.193 175.351 176.600 -0.095 0.000 0.881 46 E CA -0.658 55.702 56.400 -0.066 0.000 0.757 46 E CB 1.718 31.402 29.700 -0.027 0.000 1.147 46 E HN 0.501 nan 8.360 nan 0.000 0.414 47 E N 3.790 123.958 120.200 -0.054 0.000 2.167 47 E HA 0.226 4.578 4.350 0.003 0.000 0.284 47 E C -0.522 176.078 176.600 -0.000 0.000 1.016 47 E CA -0.287 56.094 56.400 -0.032 0.000 0.817 47 E CB 0.853 30.568 29.700 0.025 0.000 1.080 47 E HN 0.360 nan 8.360 nan 0.000 0.397 48 K N 1.587 121.976 120.400 -0.017 0.000 2.568 48 K HA 0.393 4.715 4.320 0.003 0.000 0.273 48 K C -1.097 175.442 176.600 -0.101 0.000 0.951 48 K CA -1.101 55.166 56.287 -0.032 0.000 0.854 48 K CB 1.463 33.942 32.500 -0.036 0.000 1.424 48 K HN 0.056 nan 8.250 nan 0.000 0.427 49 K N 2.403 122.706 120.400 -0.163 0.000 2.276 49 K HA 0.366 4.688 4.320 0.003 0.000 0.283 49 K C 0.020 176.507 176.600 -0.188 0.000 1.044 49 K CA -0.474 55.647 56.287 -0.277 0.000 0.944 49 K CB 0.484 32.788 32.500 -0.326 0.000 1.012 49 K HN 0.610 nan 8.250 nan 0.000 0.472 50 I N -1.387 119.057 120.570 -0.210 0.000 2.785 50 I HA 0.458 4.630 4.170 0.003 0.000 0.302 50 I C -0.596 175.391 176.117 -0.216 0.000 1.069 50 I CA -1.396 59.800 61.300 -0.174 0.000 1.045 50 I CB 1.885 39.799 38.000 -0.144 0.000 1.236 50 I HN 0.079 nan 8.210 nan 0.000 0.429 51 V N 5.129 124.941 119.914 -0.171 0.000 2.407 51 V HA 0.285 4.407 4.120 0.003 0.000 0.278 51 V C 0.925 176.903 176.094 -0.194 0.000 1.037 51 V CA -0.344 61.847 62.300 -0.181 0.000 0.900 51 V CB 1.401 33.153 31.823 -0.118 0.000 0.983 51 V HN 0.821 nan 8.190 nan 0.000 0.459 52 I N 0.335 120.740 120.570 -0.275 0.000 4.018 52 I HA 0.440 4.612 4.170 0.003 0.000 0.337 52 I C 0.166 176.191 176.117 -0.154 0.000 1.327 52 I CA -0.081 61.062 61.300 -0.261 0.000 1.100 52 I CB 0.472 38.175 38.000 -0.495 0.000 1.025 52 I HN 0.668 nan 8.210 nan 0.000 0.396 53 D N -0.218 120.112 120.400 -0.116 0.000 2.752 53 D HA 0.099 4.740 4.640 0.003 0.000 0.313 53 D C 0.010 176.297 176.300 -0.021 0.000 1.225 53 D CA -0.190 53.795 54.000 -0.024 0.000 0.976 53 D CB 0.279 41.121 40.800 0.070 0.000 1.443 53 D HN 0.023 nan 8.370 nan 0.000 0.515 54 D N -1.053 119.349 120.400 0.003 0.000 2.349 54 D HA 0.129 4.771 4.640 0.003 0.000 0.224 54 D C 0.958 177.264 176.300 0.010 0.000 1.029 54 D CA 0.407 54.408 54.000 0.002 0.000 0.879 54 D CB -0.258 40.545 40.800 0.006 0.000 0.906 54 D HN 0.433 nan 8.370 nan 0.000 0.528 55 A N -0.246 122.588 122.820 0.024 0.000 2.465 55 A HA 0.602 4.924 4.320 0.003 0.000 0.255 55 A C 1.718 179.315 177.584 0.023 0.000 1.274 55 A CA 0.131 52.192 52.037 0.040 0.000 0.920 55 A CB -0.443 18.613 19.000 0.092 0.000 1.033 55 A HN 0.438 nan 8.150 nan 0.000 0.516 56 G N -0.274 108.519 108.800 -0.012 0.000 2.153 56 G HA2 -0.246 3.715 3.960 0.003 0.000 0.252 56 G HA3 -0.246 3.715 3.960 0.003 0.000 0.252 56 G C 0.343 175.207 174.900 -0.061 0.000 0.994 56 G CA 0.487 45.565 45.100 -0.036 0.000 0.698 56 G HN 0.606 nan 8.290 nan 0.000 0.521 57 T N 1.178 115.680 114.554 -0.086 0.000 2.902 57 T HA 0.397 4.749 4.350 0.003 0.000 0.301 57 T C 0.482 175.034 174.700 -0.247 0.000 1.012 57 T CA 0.513 62.513 62.100 -0.168 0.000 1.151 57 T CB 1.094 69.757 68.868 -0.341 0.000 0.946 57 T HN 0.483 nan 8.240 nan 0.000 0.542 58 E N 1.410 121.485 120.200 -0.208 0.000 2.212 58 E HA 0.659 5.011 4.350 0.003 0.000 0.270 58 E C -0.937 175.496 176.600 -0.277 0.000 0.956 58 E CA -0.911 55.347 56.400 -0.236 0.000 0.825 58 E CB 1.922 31.520 29.700 -0.170 0.000 1.167 58 E HN 0.235 nan 8.360 nan 0.000 0.400 59 V N 1.884 121.593 119.914 -0.341 0.000 2.808 59 V HA 0.109 4.231 4.120 0.003 0.000 0.308 59 V C -0.816 175.125 176.094 -0.254 0.000 1.099 59 V CA -0.819 61.288 62.300 -0.321 0.000 0.920 59 V CB 2.023 33.450 31.823 -0.660 0.000 1.014 59 V HN 0.699 nan 8.190 nan 0.000 0.425 60 H N 3.515 122.523 119.070 -0.102 0.000 3.109 60 H HA 0.449 5.007 4.556 0.003 0.000 0.266 60 H C 0.454 175.702 175.328 -0.135 0.000 1.334 60 H CA 0.234 56.233 56.048 -0.083 0.000 1.456 60 H CB 1.082 30.826 29.762 -0.030 0.000 1.587 60 H HN 0.809 nan 8.280 nan 0.000 0.500 61 A N 4.196 126.971 122.820 -0.075 0.000 2.386 61 A HA 0.378 4.700 4.320 0.003 0.000 0.248 61 A C 0.418 177.932 177.584 -0.117 0.000 1.082 61 A CA -0.269 51.726 52.037 -0.070 0.000 0.789 61 A CB 0.421 19.392 19.000 -0.047 0.000 1.025 61 A HN 0.730 nan 8.150 nan 0.000 0.490 62 M N 2.088 121.581 119.600 -0.178 0.000 2.018 62 M HA 0.461 4.943 4.480 0.003 0.000 0.311 62 M C -0.288 175.829 176.300 -0.304 0.000 0.928 62 M CA 0.019 55.145 55.300 -0.290 0.000 0.911 62 M CB 1.660 34.035 32.600 -0.374 0.000 1.447 62 M HN 0.730 nan 8.290 nan 0.000 0.407 63 A N 3.182 125.849 122.820 -0.256 0.000 2.291 63 A HA 0.773 5.094 4.320 0.003 0.000 0.311 63 A C -0.909 176.603 177.584 -0.120 0.000 1.224 63 A CA -0.518 51.425 52.037 -0.156 0.000 0.821 63 A CB 0.437 19.410 19.000 -0.044 0.000 1.172 63 A HN 0.662 nan 8.150 nan 0.000 0.494 64 F N 2.273 122.224 119.950 0.002 0.000 2.578 64 F HA 0.135 4.664 4.527 0.003 0.000 0.381 64 F C 1.456 177.288 175.800 0.053 0.000 1.069 64 F CA 1.224 59.246 58.000 0.037 0.000 1.231 64 F CB 0.178 39.264 39.000 0.143 0.000 1.086 64 F HN 0.838 nan 8.300 nan 0.000 0.564 65 N N 2.001 120.840 118.700 0.232 0.000 2.753 65 N HA -0.225 4.517 4.740 0.003 0.000 0.251 65 N C 0.994 176.572 175.510 0.113 0.000 1.097 65 N CA 1.395 54.539 53.050 0.158 0.000 0.786 65 N CB -1.099 37.491 38.487 0.173 0.000 1.137 65 N HN 1.127 nan 8.380 nan 0.000 0.566 66 G N -2.570 106.278 108.800 0.081 0.000 2.184 66 G HA2 -0.296 3.666 3.960 0.003 0.000 0.264 66 G HA3 -0.296 3.666 3.960 0.003 0.000 0.264 66 G C 0.141 175.073 174.900 0.053 0.000 0.975 66 G CA 1.473 46.601 45.100 0.048 0.000 0.642 66 G HN 1.397 nan 8.290 nan 0.000 0.536 67 T N -2.804 111.801 114.554 0.085 0.000 2.924 67 T HA 0.732 5.083 4.350 0.003 0.000 0.291 67 T C -0.678 174.070 174.700 0.079 0.000 1.045 67 T CA -0.512 61.635 62.100 0.078 0.000 1.015 67 T CB 3.031 71.957 68.868 0.095 0.000 1.103 67 T HN 0.839 nan 8.240 nan 0.000 0.496 68 V N 3.827 123.772 119.914 0.051 0.000 2.376 68 V HA 0.484 4.606 4.120 0.003 0.000 0.287 68 V C -2.108 173.976 176.094 -0.016 0.000 1.015 68 V CA -1.816 60.506 62.300 0.036 0.000 0.834 68 V CB 1.453 33.319 31.823 0.071 0.000 1.001 68 V HN 0.854 nan 8.190 nan 0.000 0.428 69 P HA 0.236 nan 4.420 nan 0.000 0.277 69 P C 0.350 177.711 177.300 0.102 0.000 1.271 69 P CA 0.019 63.111 63.100 -0.014 0.000 0.795 69 P CB 1.032 32.671 31.700 -0.102 0.000 1.101 70 G N 0.589 109.494 108.800 0.174 0.000 2.636 70 G HA2 0.283 4.245 3.960 0.003 0.000 0.246 70 G HA3 0.283 4.245 3.960 0.003 0.000 0.246 70 G C -2.246 172.839 174.900 0.309 0.000 1.216 70 G CA -0.968 44.315 45.100 0.305 0.000 0.854 70 G HN 0.435 nan 8.290 nan 0.000 0.572 71 P HA 0.098 nan 4.420 nan 0.000 0.272 71 P C -0.380 177.055 177.300 0.224 0.000 1.223 71 P CA -0.509 62.756 63.100 0.275 0.000 0.784 71 P CB 1.168 32.993 31.700 0.209 0.000 0.923 72 L N 2.944 124.247 121.223 0.134 0.000 2.319 72 L HA 0.278 4.619 4.340 0.003 0.000 0.280 72 L C 0.187 177.049 176.870 -0.014 0.000 1.099 72 L CA 0.209 54.984 54.840 -0.108 0.000 0.828 72 L CB -0.118 41.784 42.059 -0.261 0.000 1.150 72 L HN 0.314 nan 8.230 nan 0.000 0.442 73 M N 5.000 124.543 119.600 -0.095 0.000 2.336 73 M HA 0.489 4.971 4.480 0.003 0.000 0.342 73 M C -1.088 175.213 176.300 0.002 0.000 1.128 73 M CA -0.671 54.498 55.300 -0.217 0.000 1.016 73 M CB 1.845 33.974 32.600 -0.785 0.000 1.665 73 M HN 0.295 nan 8.290 nan 0.000 0.445 74 V N 4.389 124.493 119.914 0.317 0.000 2.487 74 V HA 0.729 4.851 4.120 0.003 0.000 0.298 74 V C -0.300 175.919 176.094 0.208 0.000 1.028 74 V CA -0.697 61.635 62.300 0.052 0.000 0.860 74 V CB 1.644 33.238 31.823 -0.381 0.000 0.991 74 V HN 0.759 nan 8.190 nan 0.000 0.427 75 V N 1.868 121.810 119.914 0.047 0.000 3.156 75 V HA 0.746 4.868 4.120 0.003 0.000 0.310 75 V C -1.049 174.962 176.094 -0.138 0.000 1.234 75 V CA -0.868 61.466 62.300 0.056 0.000 1.065 75 V CB 2.279 34.138 31.823 0.060 0.000 1.088 75 V HN 0.820 nan 8.190 nan 0.000 0.451 76 H N -0.349 118.752 119.070 0.053 0.000 2.651 76 H HA 0.556 5.114 4.556 0.003 0.000 0.353 76 H C -0.235 175.102 175.328 0.015 0.000 1.178 76 H CA -0.295 55.781 56.048 0.047 0.000 1.224 76 H CB 1.353 31.138 29.762 0.038 0.000 1.702 76 H HN 0.905 nan 8.280 nan 0.000 0.550 77 Q N 1.256 121.142 119.800 0.143 0.000 2.286 77 Q HA -0.094 4.248 4.340 0.003 0.000 0.290 77 Q C -0.419 175.590 176.000 0.015 0.000 1.049 77 Q CA 0.606 56.451 55.803 0.070 0.000 0.923 77 Q CB 0.150 28.943 28.738 0.091 0.000 1.183 77 Q HN 0.730 nan 8.270 nan 0.000 0.383 78 D N 1.694 122.050 120.400 -0.074 0.000 3.006 78 D HA -0.163 4.479 4.640 0.003 0.000 0.205 78 D C -0.820 175.338 176.300 -0.237 0.000 1.075 78 D CA 1.087 54.987 54.000 -0.166 0.000 1.000 78 D CB -0.595 40.156 40.800 -0.082 0.000 1.097 78 D HN 0.594 nan 8.370 nan 0.000 0.426 79 D N -0.931 119.371 120.400 -0.164 0.000 2.411 79 D HA 0.336 4.978 4.640 0.003 0.000 0.251 79 D C 0.313 176.401 176.300 -0.352 0.000 1.201 79 D CA 0.143 54.076 54.000 -0.112 0.000 0.996 79 D CB 0.341 41.133 40.800 -0.014 0.000 1.101 79 D HN -0.003 nan 8.370 nan 0.000 0.504 80 Y N -0.127 120.071 120.300 -0.170 0.000 2.429 80 Y HA 0.425 4.977 4.550 0.003 0.000 0.342 80 Y C 0.035 175.711 175.900 -0.373 0.000 1.004 80 Y CA -0.833 57.094 58.100 -0.288 0.000 1.075 80 Y CB 1.455 39.791 38.460 -0.206 0.000 1.214 80 Y HN 0.091 nan 8.280 nan 0.000 0.455 81 L N 3.168 124.047 121.223 -0.573 0.000 2.287 81 L HA 0.512 4.854 4.340 0.003 0.000 0.287 81 L C -0.711 175.928 176.870 -0.386 0.000 1.022 81 L CA -0.439 54.095 54.840 -0.511 0.000 0.814 81 L CB 1.109 42.626 42.059 -0.904 0.000 1.217 81 L HN 0.742 nan 8.230 nan 0.000 0.420 82 E N 5.830 125.948 120.200 -0.137 0.000 2.186 82 E HA 0.294 4.646 4.350 0.003 0.000 0.255 82 E C -1.613 175.002 176.600 0.025 0.000 0.881 82 E CA -0.533 55.826 56.400 -0.067 0.000 0.752 82 E CB 1.349 31.007 29.700 -0.069 0.000 1.176 82 E HN 0.576 nan 8.360 nan 0.000 0.421 83 L N 4.219 125.483 121.223 0.068 0.000 2.295 83 L HA 0.453 4.794 4.340 0.003 0.000 0.285 83 L C -0.714 176.221 176.870 0.108 0.000 1.035 83 L CA -0.272 54.650 54.840 0.136 0.000 0.806 83 L CB 1.706 43.886 42.059 0.203 0.000 1.214 83 L HN 0.545 nan 8.230 nan 0.000 0.426 84 T N 5.963 120.576 114.554 0.097 0.000 2.743 84 T HA 0.367 4.719 4.350 0.003 0.000 0.292 84 T C -0.386 174.371 174.700 0.095 0.000 0.972 84 T CA -0.234 61.914 62.100 0.079 0.000 0.967 84 T CB 0.963 69.866 68.868 0.057 0.000 0.926 84 T HN 0.331 nan 8.240 nan 0.000 0.459 85 L N 5.884 127.168 121.223 0.102 0.000 2.313 85 L HA 0.673 5.014 4.340 0.003 0.000 0.283 85 L C -1.097 175.838 176.870 0.109 0.000 1.013 85 L CA -0.486 54.427 54.840 0.121 0.000 0.816 85 L CB 0.765 42.911 42.059 0.146 0.000 1.236 85 L HN 0.591 nan 8.230 nan 0.000 0.419 86 I N 4.505 125.139 120.570 0.106 0.000 2.433 86 I HA 0.399 4.571 4.170 0.003 0.000 0.292 86 I C -0.583 175.586 176.117 0.086 0.000 1.001 86 I CA -0.593 60.759 61.300 0.086 0.000 1.119 86 I CB 1.803 39.845 38.000 0.071 0.000 1.289 86 I HN 0.553 nan 8.210 nan 0.000 0.438 87 N N 7.943 126.695 118.700 0.088 0.000 2.626 87 N HA 0.430 5.172 4.740 0.003 0.000 0.242 87 N C -2.771 172.786 175.510 0.079 0.000 1.005 87 N CA -2.174 50.935 53.050 0.099 0.000 0.905 87 N CB 1.292 39.867 38.487 0.148 0.000 1.128 87 N HN 0.122 nan 8.380 nan 0.000 0.512 88 P HA 0.015 nan 4.420 nan 0.000 0.268 88 P C 0.586 177.918 177.300 0.053 0.000 1.208 88 P CA 0.089 63.220 63.100 0.052 0.000 0.777 88 P CB 0.537 32.263 31.700 0.042 0.000 0.875 89 E N 0.523 120.749 120.200 0.044 0.000 2.333 89 E HA -0.175 4.177 4.350 0.003 0.000 0.198 89 E C 0.830 177.454 176.600 0.040 0.000 1.007 89 E CA 1.526 57.950 56.400 0.040 0.000 0.845 89 E CB -0.907 28.812 29.700 0.032 0.000 0.766 89 E HN 0.476 nan 8.360 nan 0.000 0.507 90 T N -1.465 113.113 114.554 0.040 0.000 3.072 90 T HA -0.003 4.349 4.350 0.003 0.000 0.266 90 T C 0.787 175.516 174.700 0.047 0.000 1.127 90 T CA 0.004 62.128 62.100 0.039 0.000 1.107 90 T CB -0.206 68.682 68.868 0.034 0.000 0.910 90 T HN -0.024 nan 8.240 nan 0.000 0.513 91 N N 1.976 120.711 118.700 0.058 0.000 2.408 91 N HA 0.276 5.018 4.740 0.003 0.000 0.260 91 N C 1.403 176.953 175.510 0.066 0.000 1.242 91 N CA 0.448 53.543 53.050 0.076 0.000 0.959 91 N CB 1.442 40.002 38.487 0.121 0.000 1.201 91 N HN 0.453 nan 8.380 nan 0.000 0.511 92 T N -2.809 111.784 114.554 0.065 0.000 2.971 92 T HA 0.339 4.691 4.350 0.003 0.000 0.252 92 T C 0.635 175.348 174.700 0.023 0.000 1.022 92 T CA 0.109 62.234 62.100 0.042 0.000 0.980 92 T CB 0.000 68.892 68.868 0.039 0.000 1.044 92 T HN 0.226 nan 8.240 nan 0.000 0.501 93 L N 1.536 122.756 121.223 -0.004 0.000 2.319 93 L HA 0.625 4.967 4.340 0.003 0.000 0.267 93 L C 0.138 176.855 176.870 -0.254 0.000 1.011 93 L CA -1.411 53.361 54.840 -0.113 0.000 0.818 93 L CB 1.930 43.882 42.059 -0.177 0.000 1.316 93 L HN 0.135 nan 8.230 nan 0.000 0.432 94 M N 1.921 121.396 119.600 -0.208 0.000 2.233 94 M HA 0.310 4.791 4.480 0.003 0.000 0.350 94 M C -1.045 175.040 176.300 -0.359 0.000 1.176 94 M CA 0.410 55.608 55.300 -0.170 0.000 1.150 94 M CB 0.327 32.881 32.600 -0.077 0.000 1.530 94 M HN 0.557 nan 8.290 nan 0.000 0.459 95 H N 2.534 121.636 119.070 0.053 0.000 2.949 95 H HA 0.615 5.173 4.556 0.003 0.000 0.356 95 H C -0.916 174.434 175.328 0.038 0.000 1.212 95 H CA -0.625 55.444 56.048 0.036 0.000 1.136 95 H CB 1.938 31.724 29.762 0.040 0.000 1.869 95 H HN 0.812 nan 8.280 nan 0.000 0.556 96 N N 0.273 119.095 118.700 0.204 0.000 3.449 96 N HA 0.364 5.106 4.740 0.003 0.000 0.312 96 N C -1.490 174.150 175.510 0.216 0.000 1.582 96 N CA -0.666 52.482 53.050 0.163 0.000 0.850 96 N CB 1.916 40.454 38.487 0.085 0.000 1.822 96 N HN 0.632 nan 8.380 nan 0.000 0.577 97 I N -0.685 119.958 120.570 0.121 0.000 2.692 97 I HA 0.362 4.534 4.170 0.003 0.000 0.293 97 I C -1.927 174.122 176.117 -0.113 0.000 1.200 97 I CA -0.474 60.832 61.300 0.011 0.000 1.036 97 I CB 1.991 39.889 38.000 -0.170 0.000 1.258 97 I HN 0.593 nan 8.210 nan 0.000 0.421 98 D N 7.140 127.383 120.400 -0.263 0.000 2.425 98 D HA 0.336 4.978 4.640 0.003 0.000 0.240 98 D C -1.592 174.520 176.300 -0.313 0.000 1.080 98 D CA -0.082 53.767 54.000 -0.251 0.000 0.836 98 D CB 0.944 41.519 40.800 -0.377 0.000 1.125 98 D HN 0.227 nan 8.370 nan 0.000 0.525 99 F N 2.845 122.661 119.950 -0.223 0.000 2.391 99 F HA 0.259 4.788 4.527 0.003 0.000 0.359 99 F C 1.884 177.585 175.800 -0.164 0.000 1.122 99 F CA -0.518 57.334 58.000 -0.247 0.000 1.120 99 F CB 1.164 39.826 39.000 -0.563 0.000 1.142 99 F HN 0.504 nan 8.300 nan 0.000 0.483 100 H N 1.924 121.013 119.070 0.031 0.000 2.545 100 H HA -0.081 4.477 4.556 0.003 0.000 0.282 100 H C 1.837 177.055 175.328 -0.183 0.000 1.020 100 H CA 0.541 56.617 56.048 0.047 0.000 1.243 100 H CB 0.480 30.394 29.762 0.253 0.000 1.377 100 H HN 0.756 nan 8.280 nan 0.000 0.581 101 A N 0.994 123.588 122.820 -0.378 0.000 2.123 101 A HA 0.278 4.600 4.320 0.003 0.000 0.214 101 A C 1.403 178.552 177.584 -0.724 0.000 1.152 101 A CA 0.479 51.824 52.037 -1.153 0.000 0.728 101 A CB 0.018 18.506 19.000 -0.853 0.000 0.814 101 A HN 0.308 nan 8.150 nan 0.000 0.464 102 A N -0.694 121.670 122.820 -0.761 0.000 2.264 102 A HA 0.604 4.926 4.320 0.003 0.000 0.304 102 A C -0.013 177.366 177.584 -0.341 0.000 1.100 102 A CA -0.130 51.430 52.037 -0.795 0.000 0.839 102 A CB 0.362 18.538 19.000 -1.373 0.000 1.121 102 A HN 0.160 nan 8.150 nan 0.000 0.496 103 T N 0.657 115.091 114.554 -0.200 0.000 2.791 103 T HA 0.674 5.026 4.350 0.003 0.000 0.288 103 T C 0.027 174.693 174.700 -0.057 0.000 0.999 103 T CA 0.524 62.566 62.100 -0.097 0.000 0.952 103 T CB 0.879 69.718 68.868 -0.050 0.000 0.938 103 T HN 2.122 nan 8.240 nan 0.000 0.444 104 G N 1.886 110.657 108.800 -0.047 0.000 2.525 104 G HA2 0.439 4.401 3.960 0.003 0.000 0.685 104 G HA3 0.439 4.401 3.960 0.003 0.000 0.685 104 G C 0.092 174.982 174.900 -0.017 0.000 1.285 104 G CA -0.341 44.747 45.100 -0.020 0.000 0.849 104 G HN 1.682 nan 8.290 nan 0.000 0.653 105 A N 0.107 122.926 122.820 -0.001 0.000 2.511 105 A HA 0.105 4.427 4.320 0.003 0.000 0.297 105 A C 1.448 179.034 177.584 0.004 0.000 1.476 105 A CA 1.668 53.709 52.037 0.007 0.000 0.757 105 A CB -1.843 17.167 19.000 0.017 0.000 1.072 105 A HN 2.528 nan 8.150 nan 0.000 0.413 106 L N -3.227 117.996 121.223 0.001 0.000 3.660 106 L HA -0.267 4.075 4.340 0.003 0.000 0.440 106 L C 1.587 178.453 176.870 -0.008 0.000 1.262 106 L CA 0.806 55.649 54.840 0.005 0.000 0.837 106 L CB -2.058 40.012 42.059 0.020 0.000 1.689 106 L HN 2.344 nan 8.230 nan 0.000 0.890 107 G N -1.415 107.365 108.800 -0.032 0.000 2.166 107 G HA2 0.008 3.970 3.960 0.003 0.000 0.260 107 G HA3 0.008 3.970 3.960 0.003 0.000 0.260 107 G C 1.167 176.048 174.900 -0.032 0.000 0.986 107 G CA 0.791 45.853 45.100 -0.062 0.000 0.683 107 G HN 1.916 nan 8.290 nan 0.000 0.527 108 G N -1.985 106.814 108.800 -0.001 0.000 2.218 108 G HA2 0.108 4.070 3.960 0.003 0.000 0.216 108 G HA3 0.108 4.070 3.960 0.003 0.000 0.216 108 G C 1.972 176.904 174.900 0.054 0.000 0.994 108 G CA 1.040 46.172 45.100 0.055 0.000 0.637 108 G HN 1.843 nan 8.290 nan 0.000 0.505 109 G N 0.880 109.694 108.800 0.024 0.000 2.442 109 G HA2 0.167 4.129 3.960 0.003 0.000 0.219 109 G HA3 0.167 4.129 3.960 0.003 0.000 0.219 109 G C 1.731 176.651 174.900 0.033 0.000 1.141 109 G CA 1.816 46.930 45.100 0.024 0.000 0.763 109 G HN 1.519 nan 8.290 nan 0.000 0.554 110 G N 0.054 108.872 108.800 0.029 0.000 2.679 110 G HA2 0.111 4.073 3.960 0.003 0.000 0.212 110 G HA3 0.111 4.073 3.960 0.003 0.000 0.212 110 G C 1.408 176.328 174.900 0.034 0.000 1.137 110 G CA 0.287 45.404 45.100 0.028 0.000 0.787 110 G HN 0.453 nan 8.290 nan 0.000 0.534 111 L N 0.433 121.683 121.223 0.044 0.000 2.766 111 L HA 0.196 4.538 4.340 0.003 0.000 0.242 111 L C 1.686 178.593 176.870 0.061 0.000 1.136 111 L CA 0.750 55.619 54.840 0.050 0.000 0.933 111 L CB 0.573 42.666 42.059 0.055 0.000 1.241 111 L HN 0.218 nan 8.230 nan 0.000 0.522 112 T N -4.721 109.874 114.554 0.068 0.000 3.252 112 T HA 0.214 4.566 4.350 0.003 0.000 0.286 112 T C 0.332 175.081 174.700 0.081 0.000 1.013 112 T CA -0.414 61.736 62.100 0.083 0.000 0.914 112 T CB -0.084 68.849 68.868 0.108 0.000 1.131 112 T HN 0.076 nan 8.240 nan 0.000 0.529 113 E N 2.615 122.851 120.200 0.059 0.000 2.159 113 E HA 0.311 4.663 4.350 0.003 0.000 0.272 113 E C -0.036 176.596 176.600 0.053 0.000 1.138 113 E CA -0.168 56.261 56.400 0.049 0.000 0.915 113 E CB 0.218 29.934 29.700 0.027 0.000 1.028 113 E HN 0.706 nan 8.360 nan 0.000 0.423 114 I N 0.594 121.206 120.570 0.071 0.000 2.436 114 I HA 0.391 4.563 4.170 0.003 0.000 0.289 114 I C -0.342 175.815 176.117 0.067 0.000 1.010 114 I CA -1.027 60.316 61.300 0.073 0.000 1.098 114 I CB 1.508 39.564 38.000 0.094 0.000 1.266 114 I HN 0.163 nan 8.210 nan 0.000 0.434 115 N N 5.798 124.526 118.700 0.047 0.000 2.445 115 N HA 0.379 5.121 4.740 0.003 0.000 0.264 115 N C -2.614 172.929 175.510 0.055 0.000 1.227 115 N CA -1.240 51.832 53.050 0.036 0.000 0.963 115 N CB 0.405 38.906 38.487 0.024 0.000 1.188 115 N HN 0.440 nan 8.380 nan 0.000 0.491 116 P HA 0.041 nan 4.420 nan 0.000 0.264 116 P C 0.474 177.804 177.300 0.049 0.000 1.193 116 P CA 0.965 64.102 63.100 0.063 0.000 0.763 116 P CB 0.500 32.232 31.700 0.053 0.000 0.810 117 G N 1.540 110.371 108.800 0.051 0.000 2.176 117 G HA2 -0.185 3.777 3.960 0.003 0.000 0.232 117 G HA3 -0.185 3.777 3.960 0.003 0.000 0.232 117 G C -0.078 174.847 174.900 0.042 0.000 0.986 117 G CA -0.339 44.786 45.100 0.041 0.000 0.643 117 G HN 0.537 nan 8.290 nan 0.000 0.522 118 E N -0.124 120.106 120.200 0.051 0.000 2.299 118 E HA 0.649 5.001 4.350 0.003 0.000 0.265 118 E C -0.079 176.557 176.600 0.060 0.000 0.911 118 E CA -0.867 55.563 56.400 0.050 0.000 0.789 118 E CB 1.735 31.464 29.700 0.049 0.000 1.246 118 E HN 0.468 nan 8.360 nan 0.000 0.427 119 K N -0.389 120.045 120.400 0.056 0.000 2.466 119 K HA 0.740 5.062 4.320 0.003 0.000 0.260 119 K C -0.997 175.640 176.600 0.061 0.000 1.011 119 K CA -0.748 55.577 56.287 0.063 0.000 0.871 119 K CB 2.424 34.957 32.500 0.055 0.000 1.404 119 K HN 0.400 nan 8.250 nan 0.000 0.450 120 T N 0.304 114.899 114.554 0.069 0.000 2.853 120 T HA 0.547 4.899 4.350 0.003 0.000 0.311 120 T C -1.733 173.009 174.700 0.070 0.000 1.307 120 T CA -0.823 61.316 62.100 0.066 0.000 1.019 120 T CB 1.025 69.938 68.868 0.075 0.000 1.264 120 T HN 0.580 nan 8.240 nan 0.000 0.497 121 I N 3.592 124.198 120.570 0.061 0.000 2.447 121 I HA 0.518 4.689 4.170 0.003 0.000 0.287 121 I C -1.171 174.986 176.117 0.066 0.000 1.023 121 I CA -0.942 60.394 61.300 0.059 0.000 1.083 121 I CB 1.869 39.889 38.000 0.034 0.000 1.245 121 I HN 0.425 nan 8.210 nan 0.000 0.434 122 L N 7.377 128.654 121.223 0.090 0.000 2.329 122 L HA 0.627 4.969 4.340 0.003 0.000 0.279 122 L C -0.619 176.302 176.870 0.085 0.000 1.014 122 L CA -0.163 54.743 54.840 0.109 0.000 0.814 122 L CB 1.567 43.731 42.059 0.176 0.000 1.257 122 L HN 0.606 nan 8.230 nan 0.000 0.424 123 R N 4.476 125.023 120.500 0.078 0.000 2.621 123 R HA 0.688 5.030 4.340 0.003 0.000 0.292 123 R C -1.879 174.499 176.300 0.131 0.000 0.969 123 R CA -0.571 55.549 56.100 0.033 0.000 0.887 123 R CB 1.369 31.670 30.300 0.002 0.000 1.180 123 R HN 0.680 nan 8.270 nan 0.000 0.450 124 F N 0.603 120.533 119.950 -0.033 0.000 2.613 124 F HA 0.480 5.009 4.527 0.003 0.000 0.310 124 F C -1.362 174.395 175.800 -0.073 0.000 1.085 124 F CA -1.221 56.749 58.000 -0.051 0.000 0.945 124 F CB 1.329 40.229 39.000 -0.166 0.000 1.298 124 F HN 0.310 nan 8.300 nan 0.000 0.455 125 K N 2.353 122.760 120.400 0.012 0.000 2.258 125 K HA 0.675 4.996 4.320 0.003 0.000 0.284 125 K C -0.305 176.200 176.600 -0.158 0.000 1.051 125 K CA -0.479 55.563 56.287 -0.409 0.000 0.923 125 K CB 1.228 33.462 32.500 -0.444 0.000 1.046 125 K HN 0.944 nan 8.250 nan 0.000 0.474 126 A N 4.049 126.695 122.820 -0.290 0.000 2.990 126 A HA 0.057 4.379 4.320 0.003 0.000 0.282 126 A C 1.075 178.608 177.584 -0.085 0.000 1.688 126 A CA -0.243 51.736 52.037 -0.096 0.000 1.391 126 A CB -0.731 18.184 19.000 -0.140 0.000 1.112 126 A HN 0.928 nan 8.150 nan 0.000 0.588 127 T N -1.434 113.082 114.554 -0.062 0.000 3.035 127 T HA 0.065 4.417 4.350 0.003 0.000 0.268 127 T C 0.639 175.347 174.700 0.013 0.000 1.109 127 T CA 0.900 62.975 62.100 -0.040 0.000 1.119 127 T CB -0.189 68.658 68.868 -0.034 0.000 0.900 127 T HN 0.507 nan 8.240 nan 0.000 0.503 128 K N 2.610 123.030 120.400 0.033 0.000 2.376 128 K HA 0.438 4.760 4.320 0.003 0.000 0.257 128 K C -3.009 173.742 176.600 0.252 0.000 0.939 128 K CA -2.448 53.924 56.287 0.142 0.000 0.809 128 K CB 2.248 34.871 32.500 0.204 0.000 1.121 128 K HN 0.095 nan 8.250 nan 0.000 0.425 129 P HA 0.300 nan 4.420 nan 0.000 0.285 129 P C -0.220 177.123 177.300 0.071 0.000 1.259 129 P CA 0.047 63.304 63.100 0.262 0.000 0.794 129 P CB 1.545 33.414 31.700 0.282 0.000 0.940 130 G N 1.063 109.767 108.800 -0.160 0.000 2.369 130 G HA2 0.303 4.265 3.960 0.003 0.000 0.293 130 G HA3 0.303 4.265 3.960 0.003 0.000 0.293 130 G C -1.133 173.367 174.900 -0.668 0.000 1.301 130 G CA -0.347 44.062 45.100 -1.152 0.000 0.913 130 G HN 0.505 nan 8.290 nan 0.000 0.540 131 V N -2.049 117.382 119.914 -0.805 0.000 2.481 131 V HA 0.927 5.049 4.120 0.003 0.000 0.286 131 V C -0.507 175.310 176.094 -0.461 0.000 1.042 131 V CA -0.935 61.158 62.300 -0.345 0.000 0.928 131 V CB 0.933 32.624 31.823 -0.221 0.000 0.986 131 V HN 0.792 nan 8.190 nan 0.000 0.462 132 F N 1.609 121.526 119.950 -0.055 0.000 2.578 132 F HA 0.650 5.178 4.527 0.003 0.000 0.311 132 F C 0.074 175.871 175.800 -0.005 0.000 1.094 132 F CA -0.999 57.013 58.000 0.020 0.000 0.923 132 F CB 2.264 41.316 39.000 0.087 0.000 1.230 132 F HN 0.416 nan 8.300 nan 0.000 0.450 133 V N 2.625 122.627 119.914 0.147 0.000 2.775 133 V HA 0.147 4.269 4.120 0.003 0.000 0.299 133 V C -0.803 175.192 176.094 -0.166 0.000 1.062 133 V CA -0.223 62.015 62.300 -0.103 0.000 1.063 133 V CB 0.818 32.507 31.823 -0.224 0.000 0.994 133 V HN 0.634 nan 8.190 nan 0.000 0.483 134 Y N 2.643 122.799 120.300 -0.241 0.000 2.499 134 Y HA 0.872 5.424 4.550 0.003 0.000 0.347 134 Y C -0.561 175.189 175.900 -0.249 0.000 0.987 134 Y CA -1.412 56.425 58.100 -0.437 0.000 1.044 134 Y CB 1.412 39.403 38.460 -0.783 0.000 1.245 134 Y HN 0.857 nan 8.280 nan 0.000 0.461 135 H N 0.121 119.175 119.070 -0.026 0.000 3.042 135 H HA 0.505 5.063 4.556 0.003 0.000 0.346 135 H C -1.456 174.024 175.328 0.253 0.000 1.294 135 H CA -1.505 54.632 56.048 0.148 0.000 1.141 135 H CB 0.777 30.554 29.762 0.025 0.000 1.872 135 H HN 1.144 nan 8.280 nan 0.000 0.541 136 C N 2.030 121.620 119.300 0.482 0.000 2.657 136 C HA 0.787 5.249 4.460 0.003 0.000 0.404 136 C C 0.676 175.847 174.990 0.301 0.000 1.291 136 C CA 0.667 59.884 59.018 0.332 0.000 2.218 136 C CB -0.910 26.973 27.740 0.237 0.000 2.687 136 C HN 1.055 nan 8.230 nan 0.000 0.634 137 A N 6.002 128.910 122.820 0.147 0.000 3.277 137 A HA 0.514 4.836 4.320 0.003 0.000 0.281 137 A C -2.980 174.616 177.584 0.019 0.000 1.179 137 A CA -0.638 51.481 52.037 0.137 0.000 0.879 137 A CB 0.179 19.303 19.000 0.206 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 0.276 138 P C -2.699 174.575 177.300 -0.044 0.000 1.243 138 P CA -1.149 61.876 63.100 -0.125 0.000 0.768 138 P CB 0.230 31.736 31.700 -0.323 0.000 0.856 139 P HA -0.011 nan 4.420 nan 0.000 0.260 139 P C 1.149 178.459 177.300 0.017 0.000 1.172 139 P CA 1.582 64.689 63.100 0.012 0.000 0.760 139 P CB -0.039 31.666 31.700 0.008 0.000 0.773 140 G N 2.997 111.821 108.800 0.039 0.000 2.241 140 G HA2 -0.306 3.656 3.960 0.003 0.000 0.244 140 G HA3 -0.306 3.656 3.960 0.003 0.000 0.244 140 G C 0.443 175.402 174.900 0.098 0.000 0.998 140 G CA 0.243 45.372 45.100 0.048 0.000 0.621 140 G HN 0.525 nan 8.290 nan 0.000 0.519 141 M N 0.850 120.527 119.600 0.129 0.000 3.181 141 M HA 0.309 4.791 4.480 0.003 0.000 0.422 141 M C 1.574 178.047 176.300 0.289 0.000 1.481 141 M CA -0.241 55.232 55.300 0.289 0.000 0.783 141 M CB 1.315 34.154 32.600 0.398 0.000 1.437 141 M HN 0.027 nan 8.290 nan 0.000 0.505 142 V N 1.785 121.808 119.914 0.181 0.000 2.237 142 V HA -0.143 3.978 4.120 0.003 0.000 0.245 142 V C -0.461 175.753 176.094 0.200 0.000 1.046 142 V CA 2.044 64.444 62.300 0.167 0.000 1.007 142 V CB -1.532 30.373 31.823 0.136 0.000 0.638 142 V HN 0.373 nan 8.190 nan 0.000 0.445 143 P HA -0.207 nan 4.420 nan 0.000 0.218 143 P C 1.451 178.878 177.300 0.211 0.000 1.149 143 P CA 1.713 64.885 63.100 0.121 0.000 0.817 143 P CB -0.178 31.548 31.700 0.042 0.000 0.785 144 W N 1.304 122.661 121.300 0.095 0.000 2.358 144 W HA -0.159 4.503 4.660 0.003 0.000 0.303 144 W C 2.481 179.094 176.519 0.158 0.000 1.208 144 W CA 1.573 58.977 57.345 0.100 0.000 1.274 144 W CB -1.284 28.288 29.460 0.187 0.000 1.138 144 W HN 0.092 nan 8.180 nan 0.000 0.515 145 H N -1.368 117.733 119.070 0.052 0.000 2.357 145 H HA -0.127 4.431 4.556 0.003 0.000 0.301 145 H C 2.182 177.473 175.328 -0.061 0.000 1.082 145 H CA 1.933 57.912 56.048 -0.116 0.000 1.342 145 H CB -0.374 29.399 29.762 0.018 0.000 1.389 145 H HN -0.006 nan 8.280 nan 0.000 0.511 146 V N 1.297 121.294 119.914 0.139 0.000 2.295 146 V HA -0.196 3.926 4.120 0.003 0.000 0.246 146 V C 2.675 178.774 176.094 0.009 0.000 1.049 146 V CA 1.713 64.048 62.300 0.059 0.000 1.024 146 V CB -0.494 31.325 31.823 -0.008 0.000 0.648 146 V HN 0.383 nan 8.190 nan 0.000 0.447 147 V N -2.802 117.140 119.914 0.045 0.000 3.510 147 V HA 0.102 4.223 4.120 0.003 0.000 0.270 147 V C 1.577 177.749 176.094 0.131 0.000 1.201 147 V CA 1.387 63.739 62.300 0.086 0.000 1.166 147 V CB -0.190 31.773 31.823 0.233 0.000 0.825 147 V HN 0.408 nan 8.190 nan 0.000 0.484 148 S N 0.775 116.491 115.700 0.027 0.000 2.577 148 S HA 0.492 4.963 4.470 0.003 0.000 0.219 148 S C 1.563 176.218 174.600 0.092 0.000 0.962 148 S CA 0.626 58.848 58.200 0.037 0.000 0.921 148 S CB 0.300 63.300 63.200 -0.332 0.000 0.789 148 S HN 1.305 nan 8.310 nan 0.000 0.497 149 G N 1.641 110.453 108.800 0.020 0.000 2.157 149 G HA2 -0.255 3.706 3.960 0.003 0.000 0.239 149 G HA3 -0.255 3.706 3.960 0.003 0.000 0.239 149 G C 0.170 175.052 174.900 -0.028 0.000 0.982 149 G CA 0.049 45.139 45.100 -0.017 0.000 0.650 149 G HN 0.486 nan 8.290 nan 0.000 0.527 150 M N 1.657 121.225 119.600 -0.053 0.000 3.422 150 M HA 0.446 4.928 4.480 0.003 0.000 0.248 150 M C 0.239 176.661 176.300 0.204 0.000 1.433 150 M CA 0.122 55.370 55.300 -0.088 0.000 1.592 150 M CB -0.591 31.859 32.600 -0.251 0.000 1.078 150 M HN 0.583 nan 8.290 nan 0.000 0.578 151 N N 0.542 119.383 118.700 0.236 0.000 2.859 151 N HA 0.867 5.608 4.740 0.003 0.000 0.250 151 N C -0.860 174.538 175.510 -0.187 0.000 1.341 151 N CA -0.837 52.274 53.050 0.103 0.000 0.881 151 N CB 1.222 39.722 38.487 0.021 0.000 1.516 151 N HN 0.235 nan 8.380 nan 0.000 0.503 152 G N -0.830 107.483 108.800 -0.812 0.000 2.677 152 G HA2 0.903 4.865 3.960 0.003 0.000 0.283 152 G HA3 0.903 4.865 3.960 0.003 0.000 0.283 152 G C -1.783 172.572 174.900 -0.909 0.000 1.221 152 G CA -0.241 44.356 45.100 -0.838 0.000 0.851 152 G HN 1.139 nan 8.290 nan 0.000 0.504 153 A N -0.994 121.400 122.820 -0.710 0.000 2.610 153 A HA 0.824 5.145 4.320 0.003 0.000 0.291 153 A C -1.067 176.494 177.584 -0.038 0.000 1.086 153 A CA -0.121 51.724 52.037 -0.320 0.000 0.677 153 A CB 1.174 19.945 19.000 -0.382 0.000 1.278 153 A HN 1.928 nan 8.150 nan 0.000 0.414 154 I N -1.858 118.776 120.570 0.106 0.000 3.042 154 I HA 0.868 5.040 4.170 0.003 0.000 0.310 154 I C -0.748 175.406 176.117 0.062 0.000 1.117 154 I CA -1.154 60.205 61.300 0.097 0.000 1.003 154 I CB 2.284 40.414 38.000 0.217 0.000 1.228 154 I HN 0.804 nan 8.210 nan 0.000 0.443 155 M N 4.533 124.140 119.600 0.012 0.000 2.253 155 M HA 0.581 5.063 4.480 0.003 0.000 0.314 155 M C -1.970 174.369 176.300 0.066 0.000 1.019 155 M CA -0.657 54.662 55.300 0.032 0.000 0.932 155 M CB 1.912 34.483 32.600 -0.049 0.000 1.606 155 M HN 0.535 nan 8.290 nan 0.000 0.430 156 V N 6.751 126.763 119.914 0.164 0.000 2.293 156 V HA 0.359 4.481 4.120 0.003 0.000 0.275 156 V C -0.130 176.080 176.094 0.192 0.000 1.021 156 V CA -0.572 61.807 62.300 0.132 0.000 0.815 156 V CB 0.913 32.850 31.823 0.190 0.000 1.025 156 V HN 0.835 nan 8.190 nan 0.000 0.448 157 L N 6.998 128.223 121.223 0.004 0.000 2.417 157 L HA 0.385 4.727 4.340 0.003 0.000 0.268 157 L C -2.126 174.800 176.870 0.094 0.000 1.158 157 L CA -1.606 53.228 54.840 -0.009 0.000 0.819 157 L CB 1.114 43.027 42.059 -0.242 0.000 1.112 157 L HN 0.363 nan 8.230 nan 0.000 0.458 158 P HA 0.100 nan 4.420 nan 0.000 0.269 158 P C -0.027 177.398 177.300 0.207 0.000 1.209 158 P CA -0.200 62.980 63.100 0.134 0.000 0.776 158 P CB 0.510 32.260 31.700 0.083 0.000 0.876 159 R N 2.148 122.752 120.500 0.173 0.000 2.159 159 R HA -0.141 4.201 4.340 0.003 0.000 0.237 159 R C 1.391 177.729 176.300 0.064 0.000 1.131 159 R CA 1.195 57.369 56.100 0.123 0.000 0.982 159 R CB -0.228 30.096 30.300 0.041 0.000 0.868 159 R HN 0.632 nan 8.270 nan 0.000 0.453 160 E N 0.731 120.986 120.200 0.093 0.000 2.444 160 E HA 0.108 4.460 4.350 0.003 0.000 0.191 160 E C 0.569 177.233 176.600 0.106 0.000 1.041 160 E CA 0.547 57.009 56.400 0.104 0.000 0.883 160 E CB 0.137 29.924 29.700 0.146 0.000 1.024 160 E HN 0.255 nan 8.360 nan 0.000 0.470 161 G N 1.113 109.945 108.800 0.052 0.000 2.782 161 G HA2 -0.244 3.718 3.960 0.003 0.000 0.228 161 G HA3 -0.244 3.718 3.960 0.003 0.000 0.228 161 G C -0.451 174.314 174.900 -0.226 0.000 1.372 161 G CA -0.242 44.805 45.100 -0.090 0.000 0.862 161 G HN 0.226 nan 8.290 nan 0.000 0.547 162 L N 0.394 121.387 121.223 -0.384 0.000 2.436 162 L HA 0.667 5.009 4.340 0.003 0.000 0.265 162 L C 0.634 177.152 176.870 -0.585 0.000 1.168 162 L CA -0.450 54.118 54.840 -0.452 0.000 0.815 162 L CB 1.028 42.825 42.059 -0.438 0.000 1.109 162 L HN 0.711 nan 8.230 nan 0.000 0.462 163 H N -1.305 117.710 119.070 -0.092 0.000 2.961 163 H HA 0.280 4.838 4.556 0.003 0.000 0.371 163 H C -0.962 174.340 175.328 -0.043 0.000 1.190 163 H CA -0.967 55.031 56.048 -0.083 0.000 1.138 163 H CB 1.441 31.174 29.762 -0.049 0.000 1.816 163 H HN 0.628 nan 8.280 nan 0.000 0.551 164 D N 0.180 120.536 120.400 -0.073 0.000 2.447 164 D HA 0.117 4.758 4.640 0.003 0.000 0.265 164 D C 1.593 177.899 176.300 0.011 0.000 1.250 164 D CA -0.241 53.662 54.000 -0.162 0.000 1.046 164 D CB 0.116 40.729 40.800 -0.312 0.000 1.095 164 D HN 0.656 nan 8.370 nan 0.000 0.555 165 G N -0.915 107.893 108.800 0.015 0.000 2.479 165 G HA2 -0.260 3.702 3.960 0.003 0.000 0.220 165 G HA3 -0.260 3.702 3.960 0.003 0.000 0.220 165 G C 1.049 175.965 174.900 0.027 0.000 1.115 165 G CA 0.587 45.707 45.100 0.034 0.000 0.757 165 G HN 0.501 nan 8.290 nan 0.000 0.560 166 K N -0.398 120.013 120.400 0.019 0.000 2.387 166 K HA 0.386 4.708 4.320 0.003 0.000 0.198 166 K C 1.422 178.025 176.600 0.005 0.000 1.022 166 K CA 0.426 56.719 56.287 0.010 0.000 1.128 166 K CB 0.617 33.123 32.500 0.010 0.000 0.853 166 K HN 0.224 nan 8.250 nan 0.000 0.523 167 G N 1.256 110.065 108.800 0.016 0.000 2.157 167 G HA2 -0.233 3.729 3.960 0.003 0.000 0.248 167 G HA3 -0.233 3.729 3.960 0.003 0.000 0.248 167 G C -0.294 174.656 174.900 0.083 0.000 0.979 167 G CA -0.268 44.831 45.100 -0.001 0.000 0.650 167 G HN 0.062 nan 8.290 nan 0.000 0.529 168 K N 0.819 121.258 120.400 0.064 0.000 2.205 168 K HA 0.671 4.993 4.320 0.003 0.000 0.279 168 K C 0.821 177.429 176.600 0.014 0.000 1.027 168 K CA 0.263 56.576 56.287 0.043 0.000 0.932 168 K CB 1.407 33.890 32.500 -0.028 0.000 1.032 168 K HN 0.669 nan 8.250 nan 0.000 0.466 169 A N 3.727 126.534 122.820 -0.022 0.000 2.498 169 A HA 0.242 4.564 4.320 0.003 0.000 0.239 169 A C -0.131 177.253 177.584 -0.334 0.000 1.068 169 A CA -0.014 51.839 52.037 -0.307 0.000 0.766 169 A CB -0.048 18.809 19.000 -0.237 0.000 1.003 169 A HN 0.647 nan 8.150 nan 0.000 0.497 170 L N 2.661 123.621 121.223 -0.439 0.000 2.345 170 L HA 0.359 4.701 4.340 0.003 0.000 0.274 170 L C -0.409 176.356 176.870 -0.175 0.000 0.999 170 L CA -0.181 54.368 54.840 -0.484 0.000 0.849 170 L CB 1.935 43.486 42.059 -0.848 0.000 1.220 170 L HN 0.707 nan 8.230 nan 0.000 0.422 171 T N 1.769 116.340 114.554 0.029 0.000 2.770 171 T HA 0.440 4.792 4.350 0.003 0.000 0.283 171 T C -0.512 174.332 174.700 0.240 0.000 0.988 171 T CA -0.417 61.696 62.100 0.022 0.000 0.957 171 T CB 0.548 69.365 68.868 -0.085 0.000 0.930 171 T HN 0.281 nan 8.240 nan 0.000 0.443 172 Y N 0.737 121.178 120.300 0.235 0.000 2.307 172 Y HA 0.518 5.070 4.550 0.003 0.000 0.324 172 Y C 0.757 176.646 175.900 -0.019 0.000 1.238 172 Y CA -1.159 56.956 58.100 0.026 0.000 1.280 172 Y CB 0.554 38.980 38.460 -0.057 0.000 1.248 172 Y HN 0.413 nan 8.280 nan 0.000 0.508 173 D N 0.549 121.029 120.400 0.133 0.000 2.271 173 D HA 0.014 4.656 4.640 0.003 0.000 0.206 173 D C 0.009 176.375 176.300 0.111 0.000 0.967 173 D CA 0.956 55.001 54.000 0.073 0.000 0.867 173 D CB 0.337 41.162 40.800 0.041 0.000 0.960 173 D HN 0.740 nan 8.370 nan 0.000 0.509 174 K N -0.274 120.216 120.400 0.151 0.000 2.579 174 K HA 0.550 4.872 4.320 0.003 0.000 0.284 174 K C -1.527 175.018 176.600 -0.090 0.000 0.990 174 K CA -0.841 55.470 56.287 0.041 0.000 0.880 174 K CB 2.258 34.708 32.500 -0.084 0.000 1.488 174 K HN -0.065 nan 8.250 nan 0.000 0.425 175 I N 0.952 121.367 120.570 -0.258 0.000 2.686 175 I HA 0.536 4.708 4.170 0.003 0.000 0.295 175 I C -1.932 173.933 176.117 -0.420 0.000 1.114 175 I CA -0.870 60.218 61.300 -0.353 0.000 1.038 175 I CB 1.782 39.542 38.000 -0.399 0.000 1.238 175 I HN 0.736 nan 8.210 nan 0.000 0.420 176 Y N 5.573 125.833 120.300 -0.066 0.000 2.545 176 Y HA 0.447 4.999 4.550 0.003 0.000 0.348 176 Y C -1.208 174.676 175.900 -0.028 0.000 1.002 176 Y CA -0.552 57.489 58.100 -0.099 0.000 1.039 176 Y CB 1.834 40.195 38.460 -0.164 0.000 1.271 176 Y HN 0.425 nan 8.280 nan 0.000 0.467 177 Y N 2.299 122.590 120.300 -0.015 0.000 2.328 177 Y HA 0.679 5.230 4.550 0.003 0.000 0.333 177 Y C -1.549 174.253 175.900 -0.163 0.000 0.958 177 Y CA -1.933 56.121 58.100 -0.077 0.000 1.167 177 Y CB 0.840 39.263 38.460 -0.061 0.000 1.151 177 Y HN 0.351 nan 8.280 nan 0.000 0.470 178 V N 6.556 126.229 119.914 -0.402 0.000 2.328 178 V HA 0.562 4.684 4.120 0.003 0.000 0.278 178 V C 0.522 176.078 176.094 -0.897 0.000 1.021 178 V CA -0.447 61.414 62.300 -0.732 0.000 0.838 178 V CB 1.090 32.421 31.823 -0.820 0.000 0.999 178 V HN 0.993 nan 8.190 nan 0.000 0.447 179 G N 3.533 111.775 108.800 -0.930 0.000 2.322 179 G HA2 0.548 4.510 3.960 0.003 0.000 0.309 179 G HA3 0.548 4.510 3.960 0.003 0.000 0.309 179 G C -0.573 174.163 174.900 -0.274 0.000 1.121 179 G CA -0.312 44.427 45.100 -0.601 0.000 0.886 179 G HN 0.707 nan 8.290 nan 0.000 0.447 180 E N 1.216 121.352 120.200 -0.105 0.000 2.166 180 E HA 0.448 4.800 4.350 0.003 0.000 0.275 180 E C -0.850 175.722 176.600 -0.047 0.000 0.941 180 E CA -0.717 55.748 56.400 0.108 0.000 0.784 180 E CB 1.369 31.285 29.700 0.359 0.000 1.115 180 E HN 0.329 nan 8.360 nan 0.000 0.399 181 Q N 3.493 123.200 119.800 -0.155 0.000 2.321 181 Q HA 0.210 4.552 4.340 0.003 0.000 0.270 181 Q C -1.797 173.936 176.000 -0.446 0.000 1.032 181 Q CA -0.823 54.758 55.803 -0.370 0.000 0.784 181 Q CB 1.332 29.693 28.738 -0.628 0.000 1.264 181 Q HN 0.548 nan 8.270 nan 0.000 0.448 182 D N 3.285 123.473 120.400 -0.354 0.000 2.249 182 D HA 0.293 4.935 4.640 0.003 0.000 0.246 182 D C -0.767 175.277 176.300 -0.427 0.000 1.114 182 D CA -0.109 53.697 54.000 -0.322 0.000 0.854 182 D CB 0.445 41.162 40.800 -0.139 0.000 1.132 182 D HN 0.218 nan 8.370 nan 0.000 0.461 183 F N 0.957 120.727 119.950 -0.299 0.000 2.507 183 F HA 0.371 4.900 4.527 0.003 0.000 0.327 183 F C -0.413 175.114 175.800 -0.456 0.000 1.068 183 F CA -1.047 56.823 58.000 -0.216 0.000 0.965 183 F CB 1.535 40.423 39.000 -0.187 0.000 1.192 183 F HN 0.193 nan 8.300 nan 0.000 0.476 184 Y N 1.605 122.078 120.300 0.288 0.000 2.787 184 Y HA 0.478 5.030 4.550 0.003 0.000 0.352 184 Y C -0.653 175.360 175.900 0.188 0.000 1.027 184 Y CA -0.972 57.251 58.100 0.204 0.000 1.219 184 Y CB 0.944 39.490 38.460 0.144 0.000 1.110 184 Y HN 0.136 nan 8.280 nan 0.000 0.614 185 V N 4.391 124.465 119.914 0.267 0.000 2.406 185 V HA 0.333 4.455 4.120 0.003 0.000 0.272 185 V C -2.110 174.216 176.094 0.385 0.000 1.043 185 V CA -2.270 60.178 62.300 0.247 0.000 0.915 185 V CB 1.137 32.968 31.823 0.014 0.000 0.988 185 V HN 0.403 nan 8.190 nan 0.000 0.466 186 P HA 0.273 nan 4.420 nan 0.000 0.269 186 P C -0.396 177.074 177.300 0.283 0.000 1.209 186 P CA -0.001 63.278 63.100 0.298 0.000 0.776 186 P CB 0.570 32.474 31.700 0.340 0.000 0.876 187 R N 1.277 121.861 120.500 0.140 0.000 2.807 187 R HA 0.366 4.708 4.340 0.003 0.000 0.276 187 R C -0.251 176.051 176.300 0.002 0.000 0.979 187 R CA -0.852 55.250 56.100 0.004 0.000 0.928 187 R CB 1.334 31.546 30.300 -0.147 0.000 1.191 187 R HN 0.498 nan 8.270 nan 0.000 0.471 188 D N -0.383 119.997 120.400 -0.032 0.000 2.478 188 D HA -0.046 4.596 4.640 0.003 0.000 0.269 188 D C 0.729 177.009 176.300 -0.034 0.000 1.232 188 D CA -0.538 53.448 54.000 -0.023 0.000 1.059 188 D CB 0.394 41.175 40.800 -0.032 0.000 1.104 188 D HN 0.644 nan 8.370 nan 0.000 0.566 189 E N -0.864 119.321 120.200 -0.025 0.000 2.333 189 E HA -0.200 4.152 4.350 0.003 0.000 0.198 189 E C 0.568 177.146 176.600 -0.037 0.000 1.007 189 E CA 0.687 57.072 56.400 -0.026 0.000 0.845 189 E CB -0.421 29.269 29.700 -0.017 0.000 0.766 189 E HN 0.270 nan 8.360 nan 0.000 0.507 190 N N 0.417 119.090 118.700 -0.045 0.000 2.336 190 N HA 0.049 4.791 4.740 0.003 0.000 0.189 190 N C 0.944 176.408 175.510 -0.076 0.000 1.113 190 N CA 0.889 53.908 53.050 -0.051 0.000 0.858 190 N CB 1.152 39.613 38.487 -0.044 0.000 0.970 190 N HN 0.462 nan 8.380 nan 0.000 0.471 191 G N 0.688 109.428 108.800 -0.100 0.000 2.157 191 G HA2 -0.275 3.687 3.960 0.003 0.000 0.248 191 G HA3 -0.275 3.687 3.960 0.003 0.000 0.248 191 G C -0.019 174.728 174.900 -0.255 0.000 0.979 191 G CA 0.024 45.026 45.100 -0.164 0.000 0.650 191 G HN 0.217 nan 8.290 nan 0.000 0.529 192 K N 0.239 120.532 120.400 -0.180 0.000 2.205 192 K HA 0.582 4.904 4.320 0.003 0.000 0.279 192 K C 0.236 176.742 176.600 -0.157 0.000 1.027 192 K CA -0.570 55.618 56.287 -0.165 0.000 0.932 192 K CB 0.302 32.763 32.500 -0.065 0.000 1.032 192 K HN 0.288 nan 8.250 nan 0.000 0.466 193 Y N 1.871 122.181 120.300 0.016 0.000 2.511 193 Y HA -0.012 4.540 4.550 0.003 0.000 0.332 193 Y C 0.834 176.728 175.900 -0.009 0.000 1.177 193 Y CA 0.236 58.355 58.100 0.030 0.000 1.422 193 Y CB 0.556 39.045 38.460 0.048 0.000 1.271 193 Y HN 0.270 nan 8.280 nan 0.000 0.550 194 K N 3.668 124.159 120.400 0.151 0.000 2.118 194 K HA 0.380 4.701 4.320 0.003 0.000 0.264 194 K C -0.646 175.881 176.600 -0.122 0.000 1.000 194 K CA -0.808 55.442 56.287 -0.062 0.000 0.929 194 K CB 0.901 33.306 32.500 -0.158 0.000 1.021 194 K HN 0.510 nan 8.250 nan 0.000 0.463 195 K N 1.649 121.867 120.400 -0.302 0.000 2.318 195 K HA 0.396 4.718 4.320 0.003 0.000 0.249 195 K C -1.281 175.067 176.600 -0.420 0.000 0.942 195 K CA -0.758 55.420 56.287 -0.181 0.000 0.808 195 K CB 1.365 33.822 32.500 -0.071 0.000 1.189 195 K HN 0.389 nan 8.250 nan 0.000 0.428 196 Y N 0.046 120.445 120.300 0.164 0.000 2.545 196 Y HA 0.167 4.719 4.550 0.003 0.000 0.348 196 Y C 1.118 177.157 175.900 0.232 0.000 1.002 196 Y CA -0.786 57.411 58.100 0.163 0.000 1.039 196 Y CB 1.914 40.452 38.460 0.130 0.000 1.271 196 Y HN 0.642 nan 8.280 nan 0.000 0.467 197 E N 1.384 121.746 120.200 0.270 0.000 2.046 197 E HA 0.096 4.448 4.350 0.003 0.000 0.190 197 E C 0.001 176.707 176.600 0.176 0.000 0.982 197 E CA 0.972 57.492 56.400 0.200 0.000 0.800 197 E CB 0.223 29.992 29.700 0.116 0.000 0.756 197 E HN 0.562 nan 8.360 nan 0.000 0.449 198 A N 0.134 122.964 122.820 0.016 0.000 2.413 198 A HA 0.411 4.733 4.320 0.003 0.000 0.307 198 A C -2.221 175.080 177.584 -0.470 0.000 1.087 198 A CA -1.467 50.473 52.037 -0.162 0.000 0.750 198 A CB 0.937 19.920 19.000 -0.030 0.000 1.296 198 A HN -0.190 nan 8.150 nan 0.000 0.423 199 P HA -0.150 nan 4.420 nan 0.000 0.215 199 P C 1.659 179.021 177.300 0.104 0.000 1.157 199 P CA 2.287 65.210 63.100 -0.294 0.000 0.874 199 P CB 0.160 31.810 31.700 -0.083 0.000 0.790 200 G N -0.302 108.574 108.800 0.127 0.000 2.462 200 G HA2 -0.248 3.714 3.960 0.003 0.000 0.220 200 G HA3 -0.248 3.714 3.960 0.003 0.000 0.220 200 G C 1.154 176.035 174.900 -0.032 0.000 1.121 200 G CA 0.824 45.980 45.100 0.092 0.000 0.758 200 G HN 0.193 nan 8.290 nan 0.000 0.559 201 D N 0.948 121.321 120.400 -0.045 0.000 2.218 201 D HA -0.034 4.607 4.640 0.003 0.000 0.204 201 D C 2.566 178.736 176.300 -0.218 0.000 0.976 201 D CA 1.153 55.140 54.000 -0.021 0.000 0.853 201 D CB -0.160 40.717 40.800 0.128 0.000 0.939 201 D HN 0.379 nan 8.370 nan 0.000 0.481 202 A N -0.582 121.929 122.820 -0.515 0.000 2.218 202 A HA -0.025 4.297 4.320 0.003 0.000 0.209 202 A C 1.785 179.108 177.584 -0.435 0.000 1.168 202 A CA -0.099 51.337 52.037 -1.002 0.000 0.804 202 A CB -0.480 17.831 19.000 -1.147 0.000 0.834 202 A HN 0.184 nan 8.150 nan 0.000 0.482 203 Y N 1.151 121.183 120.300 -0.447 0.000 2.040 203 Y HA -0.313 4.238 4.550 0.003 0.000 0.275 203 Y C 2.302 177.940 175.900 -0.437 0.000 1.171 203 Y CA 2.595 60.291 58.100 -0.673 0.000 1.123 203 Y CB -0.171 37.759 38.460 -0.884 0.000 0.963 203 Y HN 0.471 nan 8.280 nan 0.000 0.493 204 E N -0.388 119.735 120.200 -0.130 0.000 2.038 204 E HA -0.250 4.101 4.350 0.003 0.000 0.195 204 E C 1.858 178.374 176.600 -0.141 0.000 1.000 204 E CA 1.476 57.813 56.400 -0.104 0.000 0.803 204 E CB -0.228 29.463 29.700 -0.014 0.000 0.750 204 E HN 0.551 nan 8.360 nan 0.000 0.448 205 D N -0.210 120.133 120.400 -0.095 0.000 2.144 205 D HA -0.111 4.531 4.640 0.003 0.000 0.199 205 D C 1.966 178.242 176.300 -0.041 0.000 0.984 205 D CA 1.265 55.256 54.000 -0.014 0.000 0.834 205 D CB -0.413 40.454 40.800 0.111 0.000 0.955 205 D HN 0.113 nan 8.370 nan 0.000 0.465 206 T N 0.356 114.831 114.554 -0.131 0.000 2.777 206 T HA -0.068 4.284 4.350 0.003 0.000 0.266 206 T C 2.257 176.867 174.700 -0.150 0.000 1.040 206 T CA 0.615 62.670 62.100 -0.075 0.000 1.141 206 T CB -0.278 68.566 68.868 -0.039 0.000 0.868 206 T HN -0.027 nan 8.240 nan 0.000 0.444 207 V N 1.808 121.514 119.914 -0.346 0.000 2.407 207 V HA -0.185 3.937 4.120 0.003 0.000 0.248 207 V C 2.485 178.480 176.094 -0.165 0.000 1.055 207 V CA 1.649 63.755 62.300 -0.323 0.000 1.049 207 V CB -0.573 30.984 31.823 -0.443 0.000 0.662 207 V HN 0.467 nan 8.190 nan 0.000 0.455 208 K N 0.103 120.438 120.400 -0.108 0.000 2.057 208 K HA -0.162 4.160 4.320 0.003 0.000 0.207 208 K C 2.020 178.618 176.600 -0.003 0.000 1.049 208 K CA 1.716 57.978 56.287 -0.043 0.000 0.931 208 K CB -0.161 32.331 32.500 -0.015 0.000 0.714 208 K HN 0.345 nan 8.250 nan 0.000 0.440 209 V N 1.479 121.415 119.914 0.036 0.000 2.358 209 V HA -0.257 3.865 4.120 0.003 0.000 0.246 209 V C 2.368 178.527 176.094 0.108 0.000 1.047 209 V CA 1.888 64.264 62.300 0.127 0.000 1.035 209 V CB -0.406 31.555 31.823 0.231 0.000 0.658 209 V HN 0.383 nan 8.190 nan 0.000 0.452 210 M N -0.567 118.981 119.600 -0.086 0.000 2.108 210 M HA -0.215 4.267 4.480 0.003 0.000 0.261 210 M C 2.367 178.542 176.300 -0.210 0.000 1.066 210 M CA 1.890 56.938 55.300 -0.421 0.000 1.107 210 M CB -0.514 31.813 32.600 -0.454 0.000 1.356 210 M HN 0.162 nan 8.290 nan 0.000 0.406 211 R N -0.195 120.241 120.500 -0.106 0.000 2.241 211 R HA -0.098 4.244 4.340 0.003 0.000 0.224 211 R C 2.139 178.435 176.300 -0.006 0.000 1.101 211 R CA 1.688 57.755 56.100 -0.055 0.000 0.995 211 R CB -0.616 29.659 30.300 -0.042 0.000 0.870 211 R HN 0.545 nan 8.270 nan 0.000 0.463 212 T N -1.723 112.849 114.554 0.031 0.000 3.118 212 T HA 0.054 4.405 4.350 0.003 0.000 0.260 212 T C 1.093 175.844 174.700 0.085 0.000 1.139 212 T CA 0.205 62.342 62.100 0.062 0.000 1.085 212 T CB -0.163 68.758 68.868 0.089 0.000 0.934 212 T HN 0.289 nan 8.240 nan 0.000 0.518 213 L N 0.309 121.589 121.223 0.095 0.000 4.001 213 L HA -0.144 4.198 4.340 0.003 0.000 0.413 213 L C -0.498 176.501 176.870 0.216 0.000 1.185 213 L CA 0.620 55.542 54.840 0.136 0.000 0.963 213 L CB -2.803 39.301 42.059 0.076 0.000 1.976 213 L HN 0.396 nan 8.230 nan 0.000 0.939 214 T N 0.498 115.214 114.554 0.270 0.000 2.934 214 T HA 0.420 4.772 4.350 0.003 0.000 0.328 214 T C -2.169 172.616 174.700 0.142 0.000 1.068 214 T CA -1.020 61.185 62.100 0.174 0.000 1.018 214 T CB 1.915 70.845 68.868 0.103 0.000 1.009 214 T HN -0.028 nan 8.240 nan 0.000 0.471 215 P HA 0.128 nan 4.420 nan 0.000 0.271 215 P C 1.022 178.205 177.300 -0.196 0.000 1.218 215 P CA -0.226 62.559 63.100 -0.526 0.000 0.780 215 P CB 0.798 32.158 31.700 -0.566 0.000 0.901 216 T N -1.376 113.109 114.554 -0.115 0.000 3.035 216 T HA 0.032 4.384 4.350 0.003 0.000 0.259 216 T C 0.242 174.829 174.700 -0.188 0.000 1.078 216 T CA 0.820 62.928 62.100 0.014 0.000 1.132 216 T CB -0.473 68.564 68.868 0.282 0.000 0.900 216 T HN 0.507 nan 8.240 nan 0.000 0.480 217 H N -0.740 118.257 119.070 -0.122 0.000 2.894 217 H HA 0.706 5.264 4.556 0.003 0.000 0.367 217 H C -1.519 173.720 175.328 -0.148 0.000 1.144 217 H CA -0.909 55.080 56.048 -0.099 0.000 1.180 217 H CB 2.201 31.947 29.762 -0.027 0.000 1.758 217 H HN 0.010 nan 8.280 nan 0.000 0.541 218 V N 3.222 123.093 119.914 -0.071 0.000 2.447 218 V HA 0.515 4.637 4.120 0.003 0.000 0.292 218 V C -0.517 175.430 176.094 -0.246 0.000 1.021 218 V CA -0.744 61.450 62.300 -0.176 0.000 0.850 218 V CB 1.329 33.032 31.823 -0.199 0.000 1.005 218 V HN 0.686 nan 8.190 nan 0.000 0.426 219 V N 1.347 121.126 119.914 -0.225 0.000 3.102 219 V HA 0.789 4.911 4.120 0.003 0.000 0.312 219 V C -1.227 174.763 176.094 -0.174 0.000 1.135 219 V CA -0.851 61.294 62.300 -0.258 0.000 1.022 219 V CB 2.502 34.294 31.823 -0.051 0.000 1.056 219 V HN 0.412 nan 8.190 nan 0.000 0.436 220 F N 1.234 121.109 119.950 -0.124 0.000 2.450 220 F HA 0.571 5.100 4.527 0.003 0.000 0.332 220 F C 1.206 176.904 175.800 -0.170 0.000 1.093 220 F CA -0.781 57.113 58.000 -0.175 0.000 1.003 220 F CB 0.692 39.591 39.000 -0.169 0.000 1.151 220 F HN 0.933 nan 8.300 nan 0.000 0.474 221 N N 1.471 120.162 118.700 -0.015 0.000 2.721 221 N HA -0.243 4.499 4.740 0.003 0.000 0.249 221 N C 1.035 176.534 175.510 -0.018 0.000 1.072 221 N CA 0.608 53.612 53.050 -0.076 0.000 0.710 221 N CB -0.675 37.755 38.487 -0.095 0.000 0.993 221 N HN 1.178 nan 8.380 nan 0.000 0.547 222 G N -2.025 106.782 108.800 0.013 0.000 2.179 222 G HA2 -0.067 3.895 3.960 0.003 0.000 0.260 222 G HA3 -0.067 3.895 3.960 0.003 0.000 0.260 222 G C 0.002 174.961 174.900 0.098 0.000 0.977 222 G CA 0.763 45.917 45.100 0.090 0.000 0.641 222 G HN 1.364 nan 8.290 nan 0.000 0.533 223 A N -1.547 121.296 122.820 0.039 0.000 2.597 223 A HA 0.748 5.070 4.320 0.003 0.000 0.292 223 A C -0.210 177.357 177.584 -0.028 0.000 1.057 223 A CA 0.097 52.134 52.037 0.000 0.000 0.674 223 A CB 0.999 19.981 19.000 -0.030 0.000 1.278 223 A HN 1.434 nan 8.150 nan 0.000 0.416 224 V N 1.450 121.345 119.914 -0.031 0.000 2.673 224 V HA 0.393 4.514 4.120 0.003 0.000 0.303 224 V C 1.727 177.783 176.094 -0.063 0.000 1.046 224 V CA 2.040 64.305 62.300 -0.059 0.000 1.126 224 V CB 0.565 32.370 31.823 -0.029 0.000 0.934 224 V HN 2.486 nan 8.190 nan 0.000 0.487 225 G N 3.923 112.669 108.800 -0.090 0.000 2.175 225 G HA2 -0.281 3.681 3.960 0.003 0.000 0.265 225 G HA3 -0.281 3.681 3.960 0.003 0.000 0.265 225 G C 1.030 175.887 174.900 -0.071 0.000 0.979 225 G CA 0.624 45.670 45.100 -0.089 0.000 0.663 225 G HN 1.421 nan 8.290 nan 0.000 0.533 226 A N -0.590 122.199 122.820 -0.052 0.000 2.024 226 A HA 0.296 4.618 4.320 0.003 0.000 0.220 226 A C 1.848 179.395 177.584 -0.062 0.000 1.164 226 A CA 1.625 53.637 52.037 -0.042 0.000 0.643 226 A CB -0.127 18.857 19.000 -0.026 0.000 0.806 226 A HN 0.962 nan 8.150 nan 0.000 0.451 227 L N 0.738 121.915 121.223 -0.077 0.000 3.154 227 L HA 0.219 4.561 4.340 0.003 0.000 0.266 227 L C 0.266 177.041 176.870 -0.158 0.000 1.300 227 L CA -0.052 54.706 54.840 -0.136 0.000 1.028 227 L CB -0.031 41.925 42.059 -0.171 0.000 1.412 227 L HN 0.425 nan 8.230 nan 0.000 0.564 228 T N -4.397 110.069 114.554 -0.147 0.000 2.864 228 T HA 0.808 5.160 4.350 0.003 0.000 0.289 228 T C 0.679 175.351 174.700 -0.046 0.000 1.082 228 T CA 0.030 62.016 62.100 -0.191 0.000 1.009 228 T CB 2.519 71.149 68.868 -0.396 0.000 1.234 228 T HN 0.282 nan 8.240 nan 0.000 0.526 229 G N 1.330 110.165 108.800 0.057 0.000 2.591 229 G HA2 -0.302 3.660 3.960 0.003 0.000 0.298 229 G HA3 -0.302 3.660 3.960 0.003 0.000 0.298 229 G C 0.391 175.323 174.900 0.053 0.000 1.195 229 G CA 0.659 45.803 45.100 0.073 0.000 0.989 229 G HN 0.822 nan 8.290 nan 0.000 0.551 230 D N 1.162 121.583 120.400 0.035 0.000 2.378 230 D HA 0.052 4.694 4.640 0.003 0.000 0.222 230 D C 1.909 178.227 176.300 0.030 0.000 0.980 230 D CA 1.063 55.083 54.000 0.034 0.000 0.907 230 D CB 0.043 40.861 40.800 0.030 0.000 0.899 230 D HN 0.529 nan 8.370 nan 0.000 0.527 231 K N 0.057 120.462 120.400 0.009 0.000 2.455 231 K HA 0.336 4.658 4.320 0.003 0.000 0.206 231 K C 0.231 176.784 176.600 -0.078 0.000 1.027 231 K CA -0.307 55.976 56.287 -0.008 0.000 1.113 231 K CB 1.420 33.913 32.500 -0.012 0.000 0.850 231 K HN -0.068 nan 8.250 nan 0.000 0.503 232 A N 1.245 124.028 122.820 -0.063 0.000 2.445 232 A HA 0.237 4.559 4.320 0.003 0.000 0.242 232 A C 0.255 177.680 177.584 -0.266 0.000 1.075 232 A CA -0.073 51.885 52.037 -0.132 0.000 0.777 232 A CB 0.118 19.122 19.000 0.007 0.000 1.013 232 A HN 0.231 nan 8.150 nan 0.000 0.493 233 M N 1.210 120.446 119.600 -0.606 0.000 2.228 233 M HA 0.356 4.838 4.480 0.003 0.000 0.326 233 M C 0.755 176.802 176.300 -0.421 0.000 1.122 233 M CA 0.261 55.035 55.300 -0.877 0.000 1.161 233 M CB 1.032 32.446 32.600 -1.978 0.000 1.437 233 M HN 0.882 nan 8.290 nan 0.000 0.465 234 T N -0.781 113.729 114.554 -0.073 0.000 2.916 234 T HA 0.956 5.308 4.350 0.003 0.000 0.292 234 T C -0.867 173.923 174.700 0.152 0.000 1.055 234 T CA -0.841 61.305 62.100 0.077 0.000 1.009 234 T CB 2.077 71.008 68.868 0.104 0.000 1.118 234 T HN 0.907 nan 8.240 nan 0.000 0.497 235 A N 0.268 123.073 122.820 -0.024 0.000 2.540 235 A HA 0.937 5.259 4.320 0.003 0.000 0.291 235 A C -1.234 176.265 177.584 -0.142 0.000 1.083 235 A CA -0.674 51.292 52.037 -0.119 0.000 0.650 235 A CB 0.722 19.451 19.000 -0.452 0.000 1.292 235 A HN 1.815 nan 8.150 nan 0.000 0.435 236 A N -0.345 122.423 122.820 -0.086 0.000 2.423 236 A HA 0.731 5.053 4.320 0.003 0.000 0.304 236 A C -0.381 177.210 177.584 0.011 0.000 1.104 236 A CA -0.511 51.511 52.037 -0.026 0.000 0.757 236 A CB 1.029 20.038 19.000 0.015 0.000 1.313 236 A HN 1.698 nan 8.150 nan 0.000 0.423 237 V N 1.331 121.274 119.914 0.049 0.000 2.694 237 V HA 0.372 4.494 4.120 0.003 0.000 0.306 237 V C 1.637 177.765 176.094 0.056 0.000 1.054 237 V CA 2.261 64.610 62.300 0.082 0.000 1.161 237 V CB 0.402 32.269 31.823 0.074 0.000 0.916 237 V HN 2.132 nan 8.190 nan 0.000 0.490 238 G N 3.550 112.378 108.800 0.048 0.000 2.241 238 G HA2 -0.244 3.718 3.960 0.003 0.000 0.244 238 G HA3 -0.244 3.718 3.960 0.003 0.000 0.244 238 G C 0.247 175.163 174.900 0.027 0.000 0.998 238 G CA 0.305 45.419 45.100 0.023 0.000 0.621 238 G HN 0.721 nan 8.290 nan 0.000 0.519 239 E N 1.074 121.307 120.200 0.055 0.000 2.354 239 E HA 0.494 4.846 4.350 0.003 0.000 0.269 239 E C 0.087 176.709 176.600 0.036 0.000 1.036 239 E CA -0.335 56.098 56.400 0.055 0.000 0.876 239 E CB 0.340 30.081 29.700 0.069 0.000 1.009 239 E HN 0.326 nan 8.360 nan 0.000 0.416 240 K N 2.498 122.881 120.400 -0.028 0.000 2.240 240 K HA 0.368 4.690 4.320 0.003 0.000 0.271 240 K C -1.215 175.239 176.600 -0.244 0.000 1.018 240 K CA -0.642 55.514 56.287 -0.218 0.000 0.874 240 K CB 1.740 34.140 32.500 -0.165 0.000 1.098 240 K HN 0.184 nan 8.250 nan 0.000 0.458 241 V N 4.140 123.857 119.914 -0.330 0.000 2.540 241 V HA 0.335 4.457 4.120 0.003 0.000 0.302 241 V C -0.918 175.011 176.094 -0.276 0.000 1.035 241 V CA -1.056 61.156 62.300 -0.148 0.000 0.873 241 V CB 1.696 33.625 31.823 0.177 0.000 0.992 241 V HN 0.558 nan 8.190 nan 0.000 0.428 242 L N 5.993 127.070 121.223 -0.244 0.000 2.282 242 L HA 0.646 4.988 4.340 0.003 0.000 0.288 242 L C -0.605 176.244 176.870 -0.035 0.000 1.033 242 L CA 0.185 54.922 54.840 -0.172 0.000 0.807 242 L CB 1.095 42.875 42.059 -0.465 0.000 1.209 242 L HN 0.560 nan 8.230 nan 0.000 0.423 243 I N 6.070 126.698 120.570 0.098 0.000 2.390 243 I HA 0.318 4.490 4.170 0.003 0.000 0.283 243 I C -0.621 175.626 176.117 0.217 0.000 1.016 243 I CA -0.732 60.664 61.300 0.160 0.000 1.151 243 I CB 1.585 39.681 38.000 0.160 0.000 1.293 243 I HN 0.237 nan 8.210 nan 0.000 0.458 244 V N 5.754 125.780 119.914 0.187 0.000 2.546 244 V HA 0.268 4.390 4.120 0.003 0.000 0.284 244 V C -0.424 175.878 176.094 0.346 0.000 1.050 244 V CA -0.346 62.093 62.300 0.231 0.000 0.981 244 V CB 1.234 33.129 31.823 0.120 0.000 0.990 244 V HN 0.646 nan 8.190 nan 0.000 0.474 245 H N 2.455 121.677 119.070 0.253 0.000 2.759 245 H HA 0.659 5.217 4.556 0.003 0.000 0.354 245 H C -0.380 175.062 175.328 0.190 0.000 1.074 245 H CA -0.190 55.991 56.048 0.220 0.000 1.226 245 H CB 1.666 31.578 29.762 0.249 0.000 1.648 245 H HN 0.806 nan 8.280 nan 0.000 0.529 246 S N 4.474 120.390 115.700 0.361 0.000 2.599 246 S HA 0.483 4.955 4.470 0.003 0.000 0.287 246 S C -1.257 173.460 174.600 0.195 0.000 1.105 246 S CA -0.936 57.418 58.200 0.258 0.000 0.899 246 S CB 2.531 65.858 63.200 0.211 0.000 1.100 246 S HN 0.601 nan 8.310 nan 0.000 0.482 247 Q N 0.451 120.312 119.800 0.102 0.000 2.406 247 Q HA 0.481 4.823 4.340 0.003 0.000 0.244 247 Q C 0.040 176.040 176.000 -0.001 0.000 0.884 247 Q CA -0.280 55.550 55.803 0.044 0.000 0.813 247 Q CB 1.598 30.360 28.738 0.040 0.000 1.368 247 Q HN 0.985 nan 8.270 nan 0.000 0.439 248 A N 3.073 125.871 122.820 -0.036 0.000 2.167 248 A HA -0.038 4.284 4.320 0.003 0.000 0.214 248 A C 1.187 178.717 177.584 -0.089 0.000 1.151 248 A CA 1.623 53.615 52.037 -0.077 0.000 0.735 248 A CB 0.135 19.064 19.000 -0.119 0.000 0.802 248 A HN 0.623 nan 8.150 nan 0.000 0.467 249 N N -1.900 116.771 118.700 -0.049 0.000 2.166 249 N HA 0.133 4.875 4.740 0.003 0.000 0.222 249 N C 0.147 175.663 175.510 0.010 0.000 1.282 249 N CA -0.018 53.015 53.050 -0.028 0.000 0.890 249 N CB 0.532 39.012 38.487 -0.012 0.000 1.114 249 N HN 0.356 nan 8.380 nan 0.000 0.494 250 R N 0.129 120.633 120.500 0.007 0.000 2.668 250 R HA 0.276 4.618 4.340 0.003 0.000 0.272 250 R C -1.458 174.826 176.300 -0.027 0.000 1.019 250 R CA -0.628 55.483 56.100 0.018 0.000 0.894 250 R CB 0.930 31.260 30.300 0.050 0.000 1.228 250 R HN -0.010 nan 8.270 nan 0.000 0.460 251 D N 1.148 121.529 120.400 -0.031 0.000 2.419 251 D HA 0.120 4.761 4.640 0.003 0.000 0.236 251 D C -0.182 176.018 176.300 -0.167 0.000 1.165 251 D CA 0.795 54.700 54.000 -0.158 0.000 0.882 251 D CB 1.415 42.221 40.800 0.011 0.000 1.201 251 D HN 0.454 nan 8.370 nan 0.000 0.443 252 T N -0.483 113.863 114.554 -0.346 0.000 2.843 252 T HA 0.593 4.945 4.350 0.003 0.000 0.302 252 T C -1.546 172.965 174.700 -0.315 0.000 1.232 252 T CA -1.001 60.963 62.100 -0.227 0.000 1.009 252 T CB 1.066 69.846 68.868 -0.146 0.000 1.254 252 T HN 0.524 nan 8.240 nan 0.000 0.504 253 R N 1.927 122.305 120.500 -0.203 0.000 2.734 253 R HA 0.401 4.743 4.340 0.003 0.000 0.268 253 R C -3.255 172.820 176.300 -0.376 0.000 1.785 253 R CA -1.783 54.215 56.100 -0.171 0.000 1.461 253 R CB 0.805 31.144 30.300 0.064 0.000 1.308 253 R HN 0.319 nan 8.270 nan 0.000 0.586 254 P HA 0.038 nan 4.420 nan 0.000 0.268 254 P C -1.064 175.483 177.300 -1.254 0.000 1.205 254 P CA 0.106 62.580 63.100 -1.044 0.000 0.771 254 P CB 0.469 31.462 31.700 -1.179 0.000 0.858 255 H N 1.811 120.289 119.070 -0.988 0.000 2.947 255 H HA 0.508 5.066 4.556 0.003 0.000 0.354 255 H C -1.796 173.330 175.328 -0.336 0.000 1.085 255 H CA -0.872 54.797 56.048 -0.631 0.000 1.253 255 H CB 0.778 30.448 29.762 -0.152 0.000 1.757 255 H HN 0.158 nan 8.280 nan 0.000 0.523 256 L N 5.188 126.022 121.223 -0.649 0.000 2.270 256 L HA 0.526 4.868 4.340 0.003 0.000 0.286 256 L C 0.322 176.922 176.870 -0.450 0.000 1.059 256 L CA -0.006 54.698 54.840 -0.227 0.000 0.839 256 L CB 0.328 42.327 42.059 -0.099 0.000 1.221 256 L HN 0.873 nan 8.230 nan 0.000 0.431 257 G N 3.022 111.774 108.800 -0.079 0.000 2.335 257 G HA2 0.425 4.387 3.960 0.003 0.000 0.268 257 G HA3 0.425 4.387 3.960 0.003 0.000 0.268 257 G C 0.887 175.846 174.900 0.099 0.000 1.228 257 G CA 0.370 45.538 45.100 0.113 0.000 0.968 257 G HN 1.460 nan 8.290 nan 0.000 0.459 258 G N 0.992 109.798 108.800 0.011 0.000 2.195 258 G HA2 0.113 4.075 3.960 0.003 0.000 0.224 258 G HA3 0.113 4.075 3.960 0.003 0.000 0.224 258 G C 0.687 175.628 174.900 0.068 0.000 0.990 258 G CA 0.419 45.489 45.100 -0.049 0.000 0.639 258 G HN 1.660 nan 8.290 nan 0.000 0.514 259 G N -1.391 107.355 108.800 -0.091 0.000 3.243 259 G HA2 0.785 4.747 3.960 0.003 0.000 0.248 259 G HA3 0.785 4.747 3.960 0.003 0.000 0.248 259 G C -0.883 173.419 174.900 -0.996 0.000 1.267 259 G CA -0.111 44.738 45.100 -0.417 0.000 0.906 259 G HN 0.651 nan 8.290 nan 0.000 0.592 260 H N -2.601 115.930 119.070 -0.899 0.000 2.918 260 H HA 0.549 5.107 4.556 0.003 0.000 0.303 260 H C -0.173 174.861 175.328 -0.489 0.000 1.380 260 H CA -0.190 55.617 56.048 -0.400 0.000 1.134 260 H CB 1.681 31.356 29.762 -0.144 0.000 1.842 260 H HN 0.807 nan 8.280 nan 0.000 0.533 261 G N 0.204 108.947 108.800 -0.095 0.000 2.547 261 G HA2 0.162 4.124 3.960 0.003 0.000 0.327 261 G HA3 0.162 4.124 3.960 0.003 0.000 0.327 261 G C -0.235 174.531 174.900 -0.224 0.000 1.118 261 G CA -0.385 44.458 45.100 -0.430 0.000 1.022 261 G HN 0.573 nan 8.290 nan 0.000 0.464 262 D N 1.150 121.520 120.400 -0.050 0.000 2.123 262 D HA -0.064 4.578 4.640 0.003 0.000 0.196 262 D C -0.133 175.729 176.300 -0.730 0.000 0.992 262 D CA 1.616 55.449 54.000 -0.277 0.000 0.833 262 D CB 0.100 40.827 40.800 -0.122 0.000 0.954 262 D HN 0.512 nan 8.370 nan 0.000 0.455 263 Y N -0.962 119.216 120.300 -0.203 0.000 2.386 263 Y HA 0.458 5.009 4.550 0.003 0.000 0.334 263 Y C -0.538 175.022 175.900 -0.568 0.000 1.002 263 Y CA -0.915 56.908 58.100 -0.462 0.000 1.068 263 Y CB 2.256 40.333 38.460 -0.639 0.000 1.203 263 Y HN -0.421 nan 8.280 nan 0.000 0.443 264 V N 2.709 122.319 119.914 -0.507 0.000 2.525 264 V HA 0.240 4.362 4.120 0.003 0.000 0.299 264 V C -1.000 174.886 176.094 -0.346 0.000 1.034 264 V CA -1.106 60.916 62.300 -0.464 0.000 0.863 264 V CB 1.641 33.087 31.823 -0.628 0.000 0.999 264 V HN 0.775 nan 8.190 nan 0.000 0.423 265 W N 4.031 125.330 121.300 -0.001 0.000 2.226 265 W HA 0.349 5.010 4.660 0.003 0.000 0.379 265 W C 1.102 177.620 176.519 -0.001 0.000 0.923 265 W CA -0.284 57.085 57.345 0.039 0.000 1.524 265 W CB 0.838 30.365 29.460 0.113 0.000 1.552 265 W HN 0.836 nan 8.180 nan 0.000 0.337 266 A N 1.883 124.783 122.820 0.134 0.000 1.972 266 A HA -0.213 4.108 4.320 0.003 0.000 0.219 266 A C 2.100 179.770 177.584 0.143 0.000 1.169 266 A CA 2.379 54.512 52.037 0.161 0.000 0.635 266 A CB -0.591 18.514 19.000 0.175 0.000 0.810 266 A HN 0.485 nan 8.150 nan 0.000 0.446 267 T N -4.540 110.082 114.554 0.112 0.000 3.088 267 T HA 0.364 4.716 4.350 0.003 0.000 0.259 267 T C 1.469 176.144 174.700 -0.043 0.000 1.122 267 T CA 1.128 63.258 62.100 0.049 0.000 1.095 267 T CB -0.111 68.783 68.868 0.044 0.000 0.930 267 T HN 1.713 nan 8.240 nan 0.000 0.508 268 G N 1.497 110.287 108.800 -0.016 0.000 2.162 268 G HA2 -0.217 3.745 3.960 0.003 0.000 0.260 268 G HA3 -0.217 3.745 3.960 0.003 0.000 0.260 268 G C -0.098 174.473 174.900 -0.548 0.000 0.976 268 G CA 0.117 45.091 45.100 -0.211 0.000 0.655 268 G HN 0.609 nan 8.290 nan 0.000 0.533 269 K N 0.007 120.203 120.400 -0.340 0.000 2.265 269 K HA 0.541 4.862 4.320 0.003 0.000 0.267 269 K C 0.769 177.263 176.600 -0.177 0.000 0.994 269 K CA -1.148 54.898 56.287 -0.402 0.000 0.860 269 K CB 0.773 33.157 32.500 -0.193 0.000 1.099 269 K HN 0.140 nan 8.250 nan 0.000 0.448 270 F N 0.680 120.552 119.950 -0.130 0.000 2.451 270 F HA -0.120 4.409 4.527 0.003 0.000 0.299 270 F C 1.438 177.285 175.800 0.079 0.000 1.101 270 F CA 0.336 58.243 58.000 -0.154 0.000 1.436 270 F CB 0.137 38.968 39.000 -0.281 0.000 1.074 270 F HN 0.431 nan 8.300 nan 0.000 0.553 271 N N -0.436 118.394 118.700 0.217 0.000 2.467 271 N HA -0.007 4.735 4.740 0.003 0.000 0.184 271 N C 0.079 175.693 175.510 0.173 0.000 1.106 271 N CA 0.526 53.683 53.050 0.179 0.000 0.892 271 N CB -0.037 38.525 38.487 0.124 0.000 0.969 271 N HN -0.014 nan 8.380 nan 0.000 0.454 272 T N 3.137 117.814 114.554 0.205 0.000 2.733 272 T HA 0.307 4.659 4.350 0.003 0.000 0.294 272 T C -2.506 172.344 174.700 0.250 0.000 0.956 272 T CA -1.332 60.875 62.100 0.178 0.000 0.987 272 T CB 1.829 70.783 68.868 0.144 0.000 0.920 272 T HN -0.032 nan 8.240 nan 0.000 0.470 273 P HA 0.119 nan 4.420 nan 0.000 0.264 273 P C -2.349 174.957 177.300 0.010 0.000 1.183 273 P CA -1.061 62.110 63.100 0.119 0.000 0.763 273 P CB -0.298 31.439 31.700 0.061 0.000 0.807 274 P HA 0.114 nan 4.420 nan 0.000 0.275 274 P C -0.531 176.609 177.300 -0.267 0.000 1.227 274 P CA 0.033 62.828 63.100 -0.507 0.000 0.781 274 P CB 0.754 31.718 31.700 -1.227 0.000 0.906 275 D N 0.392 120.656 120.400 -0.227 0.000 2.357 275 D HA 0.257 4.899 4.640 0.003 0.000 0.242 275 D C 0.239 176.407 176.300 -0.220 0.000 1.153 275 D CA 0.087 53.995 54.000 -0.152 0.000 0.918 275 D CB 0.980 41.726 40.800 -0.090 0.000 1.181 275 D HN 0.209 nan 8.370 nan 0.000 0.435 276 V N -2.500 117.299 119.914 -0.192 0.000 3.001 276 V HA 0.439 4.561 4.120 0.003 0.000 0.314 276 V C -0.443 175.519 176.094 -0.220 0.000 1.099 276 V CA -0.945 61.186 62.300 -0.281 0.000 0.989 276 V CB 2.062 33.705 31.823 -0.300 0.000 1.040 276 V HN 0.504 nan 8.190 nan 0.000 0.434 277 D N 0.255 120.494 120.400 -0.267 0.000 2.837 277 D HA -0.141 4.501 4.640 0.003 0.000 0.230 277 D C 0.240 176.491 176.300 -0.081 0.000 1.152 277 D CA 1.079 54.957 54.000 -0.203 0.000 0.736 277 D CB -0.646 40.034 40.800 -0.201 0.000 1.084 277 D HN 0.806 nan 8.370 nan 0.000 0.429 278 Q N 0.075 119.856 119.800 -0.033 0.000 2.352 278 Q HA 0.101 4.443 4.340 0.003 0.000 0.260 278 Q C 1.769 177.968 176.000 0.331 0.000 0.976 278 Q CA 0.339 56.219 55.803 0.129 0.000 0.881 278 Q CB 0.906 29.715 28.738 0.118 0.000 1.235 278 Q HN 0.607 nan 8.270 nan 0.000 0.419 279 E N 0.773 121.178 120.200 0.342 0.000 2.079 279 E HA 0.053 4.405 4.350 0.003 0.000 0.191 279 E C -0.297 176.568 176.600 0.441 0.000 0.961 279 E CA 0.477 57.106 56.400 0.382 0.000 0.823 279 E CB 0.409 30.258 29.700 0.247 0.000 0.789 279 E HN 0.354 nan 8.360 nan 0.000 0.459 280 T N 1.345 116.083 114.554 0.306 0.000 3.011 280 T HA 0.360 4.712 4.350 0.003 0.000 0.303 280 T C -1.443 173.391 174.700 0.224 0.000 0.997 280 T CA -0.864 61.298 62.100 0.103 0.000 1.007 280 T CB 0.682 69.496 68.868 -0.091 0.000 1.017 280 T HN 0.345 nan 8.240 nan 0.000 0.443 281 W N 2.526 123.869 121.300 0.072 0.000 2.481 281 W HA 0.864 5.526 4.660 0.003 0.000 0.369 281 W C -1.069 175.533 176.519 0.138 0.000 1.235 281 W CA -1.429 55.968 57.345 0.088 0.000 1.344 281 W CB 0.567 30.066 29.460 0.064 0.000 1.360 281 W HN 0.501 nan 8.180 nan 0.000 0.658 282 F N 2.039 122.104 119.950 0.192 0.000 2.518 282 F HA 0.617 5.146 4.527 0.003 0.000 0.323 282 F C -1.099 174.758 175.800 0.095 0.000 1.129 282 F CA -1.670 56.369 58.000 0.066 0.000 0.920 282 F CB 0.966 39.994 39.000 0.047 0.000 1.160 282 F HN 0.251 nan 8.300 nan 0.000 0.440 283 I N 8.430 128.644 120.570 -0.593 0.000 2.411 283 I HA 0.341 4.513 4.170 0.003 0.000 0.284 283 I C -2.325 173.393 176.117 -0.666 0.000 1.012 283 I CA -2.109 58.955 61.300 -0.394 0.000 1.119 283 I CB 1.972 39.861 38.000 -0.185 0.000 1.261 283 I HN 0.377 nan 8.210 nan 0.000 0.448 284 P HA 0.093 nan 4.420 nan 0.000 0.274 284 P C 0.181 177.411 177.300 -0.117 0.000 1.231 284 P CA -0.078 62.874 63.100 -0.246 0.000 0.790 284 P CB 0.813 32.536 31.700 0.038 0.000 0.951 285 G N 0.446 109.209 108.800 -0.063 0.000 2.353 285 G HA2 0.296 4.258 3.960 0.003 0.000 0.239 285 G HA3 0.296 4.258 3.960 0.003 0.000 0.239 285 G C 1.017 175.935 174.900 0.030 0.000 1.295 285 G CA 0.341 45.432 45.100 -0.015 0.000 0.884 285 G HN 0.896 nan 8.290 nan 0.000 0.537 286 G N -0.238 108.590 108.800 0.047 0.000 2.141 286 G HA2 0.280 4.242 3.960 0.003 0.000 0.231 286 G HA3 0.280 4.242 3.960 0.003 0.000 0.231 286 G C 0.318 175.347 174.900 0.215 0.000 0.984 286 G CA 0.673 45.865 45.100 0.155 0.000 0.660 286 G HN 2.094 nan 8.290 nan 0.000 0.525 287 A N -1.178 121.705 122.820 0.104 0.000 2.569 287 A HA 1.112 5.434 4.320 0.003 0.000 0.290 287 A C -0.106 177.507 177.584 0.048 0.000 1.136 287 A CA 0.255 52.349 52.037 0.094 0.000 0.710 287 A CB 1.270 20.301 19.000 0.051 0.000 1.303 287 A HN 2.074 nan 8.150 nan 0.000 0.413 288 A N -0.577 122.253 122.820 0.016 0.000 2.356 288 A HA 0.940 5.262 4.320 0.003 0.000 0.323 288 A C 0.132 177.725 177.584 0.015 0.000 1.119 288 A CA -0.091 51.966 52.037 0.033 0.000 0.790 288 A CB 1.536 20.532 19.000 -0.008 0.000 1.273 288 A HN 2.199 nan 8.150 nan 0.000 0.452 289 G N -1.186 107.682 108.800 0.112 0.000 2.733 289 G HA2 0.826 4.788 3.960 0.003 0.000 0.288 289 G HA3 0.826 4.788 3.960 0.003 0.000 0.288 289 G C -0.932 174.102 174.900 0.223 0.000 1.373 289 G CA -0.069 45.121 45.100 0.150 0.000 0.895 289 G HN 1.809 nan 8.290 nan 0.000 0.479 290 A N -1.055 121.932 122.820 0.278 0.000 2.455 290 A HA 0.928 5.250 4.320 0.003 0.000 0.300 290 A C -0.472 177.323 177.584 0.353 0.000 1.040 290 A CA 0.004 52.247 52.037 0.344 0.000 0.697 290 A CB 1.618 20.833 19.000 0.360 0.000 1.265 290 A HN 2.168 nan 8.150 nan 0.000 0.407 291 A N 1.130 124.094 122.820 0.240 0.000 2.371 291 A HA 0.787 5.109 4.320 0.003 0.000 0.311 291 A C -1.385 176.331 177.584 0.220 0.000 1.068 291 A CA -0.397 51.641 52.037 0.001 0.000 0.744 291 A CB 0.862 19.610 19.000 -0.419 0.000 1.239 291 A HN 1.494 nan 8.150 nan 0.000 0.435 292 F N 2.593 122.596 119.950 0.089 0.000 2.444 292 F HA 0.682 5.211 4.527 0.003 0.000 0.342 292 F C -1.276 174.616 175.800 0.153 0.000 1.121 292 F CA -0.683 57.431 58.000 0.191 0.000 0.997 292 F CB 1.283 40.478 39.000 0.325 0.000 1.130 292 F HN 0.595 nan 8.300 nan 0.000 0.454 293 Y N 3.605 123.809 120.300 -0.161 0.000 2.492 293 Y HA 0.509 5.061 4.550 0.004 0.000 0.346 293 Y C -1.037 174.666 175.900 -0.327 0.000 0.997 293 Y CA -1.071 56.895 58.100 -0.223 0.000 1.025 293 Y CB 2.067 40.247 38.460 -0.466 0.000 1.263 293 Y HN 0.521 nan 8.280 nan 0.000 0.454 294 T N 6.945 121.036 114.554 -0.771 0.000 2.756 294 T HA 0.389 4.741 4.350 0.003 0.000 0.290 294 T C -0.719 173.362 174.700 -1.031 0.000 0.985 294 T CA -0.257 61.485 62.100 -0.595 0.000 0.955 294 T CB -0.294 68.435 68.868 -0.232 0.000 0.930 294 T HN 0.356 nan 8.240 nan 0.000 0.451 295 F N 2.349 121.950 119.950 -0.582 0.000 2.529 295 F HA 0.153 4.681 4.527 0.003 0.000 0.365 295 F C 1.820 177.483 175.800 -0.229 0.000 1.102 295 F CA 0.183 57.936 58.000 -0.412 0.000 1.271 295 F CB 0.803 39.682 39.000 -0.202 0.000 1.120 295 F HN 0.593 nan 8.300 nan 0.000 0.579 296 Q N 0.949 120.776 119.800 0.045 0.000 2.280 296 Q HA 0.168 4.509 4.340 0.003 0.000 0.244 296 Q C -0.325 175.699 176.000 0.040 0.000 0.847 296 Q CA 0.110 55.923 55.803 0.018 0.000 0.945 296 Q CB 1.081 29.805 28.738 -0.024 0.000 1.115 296 Q HN 0.572 nan 8.270 nan 0.000 0.513 297 Q N 1.043 120.956 119.800 0.188 0.000 2.372 297 Q HA 0.429 4.771 4.340 0.003 0.000 0.273 297 Q C -2.601 173.614 176.000 0.359 0.000 1.078 297 Q CA -1.878 53.994 55.803 0.115 0.000 0.806 297 Q CB 2.721 31.422 28.738 -0.062 0.000 1.332 297 Q HN -0.013 nan 8.270 nan 0.000 0.435 298 P HA 0.525 nan 4.420 nan 0.000 0.278 298 P C -0.004 177.530 177.300 0.389 0.000 1.266 298 P CA 0.256 63.554 63.100 0.331 0.000 0.807 298 P CB 1.199 33.061 31.700 0.270 0.000 1.094 299 G N -0.382 108.598 108.800 0.301 0.000 2.373 299 G HA2 -0.045 3.917 3.960 0.003 0.000 0.634 299 G HA3 -0.045 3.917 3.960 0.003 0.000 0.634 299 G C -1.562 173.489 174.900 0.251 0.000 1.267 299 G CA -0.532 44.700 45.100 0.219 0.000 1.008 299 G HN 0.683 nan 8.290 nan 0.000 0.497 300 I N 0.196 120.838 120.570 0.121 0.000 2.353 300 I HA 0.715 4.887 4.170 0.003 0.000 0.293 300 I C -0.740 175.444 176.117 0.112 0.000 0.992 300 I CA -1.063 60.316 61.300 0.130 0.000 1.268 300 I CB 0.657 38.627 38.000 -0.050 0.000 1.387 300 I HN 0.493 nan 8.210 nan 0.000 0.478 301 Y N 5.586 125.979 120.300 0.155 0.000 2.429 301 Y HA 0.647 5.199 4.550 0.003 0.000 0.342 301 Y C 0.248 176.313 175.900 0.275 0.000 1.004 301 Y CA -0.925 57.315 58.100 0.233 0.000 1.075 301 Y CB 1.990 40.661 38.460 0.352 0.000 1.214 301 Y HN 0.564 nan 8.280 nan 0.000 0.455 302 A N 3.046 126.114 122.820 0.414 0.000 2.249 302 A HA 0.448 4.770 4.320 0.003 0.000 0.314 302 A C -1.771 176.097 177.584 0.474 0.000 1.290 302 A CA -0.498 51.827 52.037 0.480 0.000 0.893 302 A CB -0.234 19.024 19.000 0.431 0.000 1.165 302 A HN 0.689 nan 8.150 nan 0.000 0.530 303 Y N 4.058 124.591 120.300 0.390 0.000 2.385 303 Y HA 0.503 5.055 4.550 0.003 0.000 0.341 303 Y C -0.117 175.953 175.900 0.283 0.000 0.965 303 Y CA -0.446 57.836 58.100 0.304 0.000 1.180 303 Y CB 1.094 39.787 38.460 0.388 0.000 1.139 303 Y HN 0.789 nan 8.280 nan 0.000 0.502 304 V N 3.224 123.035 119.914 -0.172 0.000 3.160 304 V HA 0.550 4.672 4.120 0.003 0.000 0.310 304 V C -1.006 174.995 176.094 -0.156 0.000 1.181 304 V CA -1.260 60.992 62.300 -0.079 0.000 1.047 304 V CB 1.990 33.697 31.823 -0.193 0.000 1.068 304 V HN 0.790 nan 8.190 nan 0.000 0.441 305 N N 1.112 119.775 118.700 -0.060 0.000 2.411 305 N HA 0.152 4.894 4.740 0.003 0.000 0.259 305 N C 0.362 175.801 175.510 -0.119 0.000 1.103 305 N CA 0.019 53.020 53.050 -0.081 0.000 0.954 305 N CB 0.419 38.864 38.487 -0.069 0.000 1.085 305 N HN 0.953 nan 8.380 nan 0.000 0.485 306 H N 2.994 121.973 119.070 -0.152 0.000 2.612 306 H HA 0.008 4.566 4.556 0.003 0.000 0.285 306 H C -0.304 174.978 175.328 -0.075 0.000 1.066 306 H CA 0.185 56.162 56.048 -0.118 0.000 1.180 306 H CB -0.079 29.585 29.762 -0.163 0.000 1.312 306 H HN 0.533 nan 8.280 nan 0.000 0.606 307 N N 1.322 120.028 118.700 0.010 0.000 2.469 307 N HA -0.005 4.737 4.740 0.003 0.000 0.239 307 N C 0.973 176.446 175.510 -0.061 0.000 1.053 307 N CA -0.237 52.821 53.050 0.012 0.000 0.937 307 N CB 0.489 38.977 38.487 0.000 0.000 1.163 307 N HN 0.283 nan 8.380 nan 0.000 0.509 308 L N 3.647 124.838 121.223 -0.054 0.000 2.353 308 L HA -0.073 4.269 4.340 0.003 0.000 0.220 308 L C 1.888 178.780 176.870 0.036 0.000 1.133 308 L CA 0.737 55.562 54.840 -0.025 0.000 0.798 308 L CB -0.120 41.963 42.059 0.039 0.000 0.922 308 L HN 0.581 nan 8.230 nan 0.000 0.445 309 I N -0.465 120.106 120.570 0.001 0.000 2.286 309 I HA -0.200 3.972 4.170 0.003 0.000 0.245 309 I C 2.355 178.435 176.117 -0.061 0.000 1.104 309 I CA 1.103 62.401 61.300 -0.003 0.000 1.397 309 I CB -0.204 37.790 38.000 -0.009 0.000 1.072 309 I HN 0.237 nan 8.210 nan 0.000 0.417 310 E N 1.127 121.270 120.200 -0.095 0.000 2.110 310 E HA -0.198 4.153 4.350 0.003 0.000 0.193 310 E C 2.324 178.773 176.600 -0.253 0.000 0.988 310 E CA 1.293 57.603 56.400 -0.150 0.000 0.804 310 E CB -0.139 29.482 29.700 -0.131 0.000 0.745 310 E HN 0.514 nan 8.360 nan 0.000 0.458 311 A N 0.517 123.143 122.820 -0.323 0.000 1.854 311 A HA -0.090 4.232 4.320 0.003 0.000 0.214 311 A C 1.714 178.885 177.584 -0.687 0.000 1.192 311 A CA 1.068 52.744 52.037 -0.602 0.000 0.611 311 A CB -0.476 18.039 19.000 -0.808 0.000 0.832 311 A HN 0.196 nan 8.150 nan 0.000 0.442 312 F N -1.049 118.830 119.950 -0.118 0.000 2.746 312 F HA 0.184 4.713 4.527 0.003 0.000 0.297 312 F C 2.246 177.996 175.800 -0.084 0.000 1.113 312 F CA 0.362 58.308 58.000 -0.090 0.000 1.367 312 F CB 0.484 39.442 39.000 -0.070 0.000 1.111 312 F HN 0.120 nan 8.300 nan 0.000 0.590 313 E N -0.409 119.806 120.200 0.026 0.000 2.290 313 E HA 0.127 4.479 4.350 0.003 0.000 0.199 313 E C 1.736 178.288 176.600 -0.079 0.000 0.912 313 E CA 0.519 56.913 56.400 -0.011 0.000 0.924 313 E CB 0.179 29.870 29.700 -0.014 0.000 0.901 313 E HN 0.249 nan 8.360 nan 0.000 0.487 314 L N -0.748 120.400 121.223 -0.124 0.000 2.554 314 L HA 0.276 4.618 4.340 0.003 0.000 0.225 314 L C 1.426 178.188 176.870 -0.180 0.000 1.104 314 L CA 1.103 55.843 54.840 -0.167 0.000 0.866 314 L CB 0.405 42.368 42.059 -0.161 0.000 1.047 314 L HN 0.281 nan 8.230 nan 0.000 0.468 315 G N -1.286 107.380 108.800 -0.223 0.000 2.205 315 G HA2 -0.146 3.816 3.960 0.003 0.000 0.180 315 G HA3 -0.146 3.816 3.960 0.003 0.000 0.180 315 G C 0.628 175.241 174.900 -0.478 0.000 1.004 315 G CA -0.086 44.856 45.100 -0.263 0.000 0.670 315 G HN 0.450 nan 8.290 nan 0.000 0.496 316 A N 0.281 122.730 122.820 -0.617 0.000 3.091 316 A HA 0.844 5.166 4.320 0.003 0.000 0.264 316 A C 0.669 177.682 177.584 -0.952 0.000 1.673 316 A CA 1.133 52.507 52.037 -1.104 0.000 1.362 316 A CB -0.637 17.877 19.000 -0.811 0.000 1.137 316 A HN 2.014 nan 8.150 nan 0.000 0.617 317 A N 0.484 122.900 122.820 -0.673 0.000 2.408 317 A HA 0.819 5.140 4.320 0.003 0.000 0.295 317 A C -0.155 177.459 177.584 0.050 0.000 1.040 317 A CA 0.195 52.084 52.037 -0.247 0.000 0.707 317 A CB 1.054 19.772 19.000 -0.471 0.000 1.235 317 A HN 1.639 nan 8.150 nan 0.000 0.418 318 A N 1.765 124.787 122.820 0.336 0.000 2.387 318 A HA 0.925 5.246 4.320 0.003 0.000 0.298 318 A C -0.643 177.091 177.584 0.251 0.000 1.165 318 A CA -0.544 51.615 52.037 0.203 0.000 0.814 318 A CB 0.993 20.127 19.000 0.224 0.000 1.357 318 A HN 0.962 nan 8.150 nan 0.000 0.443 319 H N -1.425 117.675 119.070 0.050 0.000 2.747 319 H HA 0.583 5.141 4.556 0.003 0.000 0.371 319 H C -1.822 173.447 175.328 -0.100 0.000 1.161 319 H CA -0.417 55.691 56.048 0.101 0.000 1.167 319 H CB 2.042 31.857 29.762 0.087 0.000 1.732 319 H HN 0.505 nan 8.280 nan 0.000 0.544 320 F N 1.676 121.754 119.950 0.212 0.000 2.495 320 F HA 0.270 4.799 4.527 0.003 0.000 0.327 320 F C -0.043 175.803 175.800 0.077 0.000 1.103 320 F CA -0.777 57.242 58.000 0.032 0.000 0.949 320 F CB 1.699 40.681 39.000 -0.029 0.000 1.142 320 F HN 0.165 nan 8.300 nan 0.000 0.457 321 K N 4.271 124.751 120.400 0.133 0.000 2.339 321 K HA 0.563 4.885 4.320 0.003 0.000 0.264 321 K C -1.752 174.884 176.600 0.058 0.000 0.986 321 K CA -0.332 56.025 56.287 0.117 0.000 0.866 321 K CB 1.201 33.745 32.500 0.073 0.000 1.103 321 K HN 0.465 nan 8.250 nan 0.000 0.441 322 V N 3.804 123.768 119.914 0.084 0.000 2.495 322 V HA 0.390 4.512 4.120 0.003 0.000 0.298 322 V C 0.415 176.551 176.094 0.070 0.000 1.031 322 V CA -0.834 61.457 62.300 -0.015 0.000 0.871 322 V CB 1.583 33.344 31.823 -0.104 0.000 0.988 322 V HN 0.894 nan 8.190 nan 0.000 0.432 323 T N 1.081 115.658 114.554 0.039 0.000 2.927 323 T HA 0.920 5.272 4.350 0.003 0.000 0.281 323 T C 0.258 175.005 174.700 0.079 0.000 0.998 323 T CA 0.102 62.242 62.100 0.067 0.000 1.019 323 T CB 1.751 70.649 68.868 0.050 0.000 1.061 323 T HN 1.823 nan 8.240 nan 0.000 0.518 324 G N 0.054 108.909 108.800 0.091 0.000 2.343 324 G HA2 0.131 4.093 3.960 0.003 0.000 0.465 324 G HA3 0.131 4.093 3.960 0.003 0.000 0.465 324 G C -1.248 173.726 174.900 0.124 0.000 1.282 324 G CA -0.689 44.468 45.100 0.094 0.000 0.996 324 G HN 1.014 nan 8.290 nan 0.000 0.521 325 E N 0.099 120.365 120.200 0.111 0.000 2.229 325 E HA 0.307 4.659 4.350 0.003 0.000 0.283 325 E C 0.104 176.805 176.600 0.168 0.000 1.030 325 E CA -0.858 55.623 56.400 0.134 0.000 0.836 325 E CB 0.607 30.361 29.700 0.089 0.000 1.068 325 E HN 0.558 nan 8.360 nan 0.000 0.401 326 W N 5.458 126.791 121.300 0.054 0.000 2.181 326 W HA 0.075 4.737 4.660 0.002 0.000 0.335 326 W C -0.556 175.995 176.519 0.054 0.000 1.310 326 W CA -0.245 57.135 57.345 0.058 0.000 1.226 326 W CB 0.822 30.309 29.460 0.045 0.000 1.155 326 W HN 0.506 nan 8.180 nan 0.000 0.565 327 N N 4.529 122.802 118.700 -0.713 0.000 2.546 327 N HA 0.025 4.767 4.740 0.003 0.000 0.238 327 N C 0.318 175.564 175.510 -0.440 0.000 0.984 327 N CA -0.043 52.755 53.050 -0.419 0.000 0.935 327 N CB 0.559 38.840 38.487 -0.342 0.000 1.122 327 N HN 0.397 nan 8.380 nan 0.000 0.510 328 D N 1.490 121.876 120.400 -0.023 0.000 2.312 328 D HA -0.139 4.503 4.640 0.003 0.000 0.211 328 D C 0.769 177.109 176.300 0.068 0.000 0.964 328 D CA 0.622 54.719 54.000 0.162 0.000 0.877 328 D CB 0.491 41.432 40.800 0.236 0.000 0.924 328 D HN 0.618 nan 8.370 nan 0.000 0.515 329 D N 0.967 121.368 120.400 0.001 0.000 2.097 329 D HA -0.096 4.546 4.640 0.003 0.000 0.197 329 D C 2.313 178.606 176.300 -0.012 0.000 0.984 329 D CA 0.672 54.673 54.000 0.001 0.000 0.826 329 D CB -0.136 40.657 40.800 -0.013 0.000 0.973 329 D HN 0.151 nan 8.370 nan 0.000 0.460 330 L N -1.106 120.076 121.223 -0.069 0.000 2.056 330 L HA 0.026 4.368 4.340 0.003 0.000 0.207 330 L C 1.323 178.181 176.870 -0.020 0.000 1.078 330 L CA 0.583 55.382 54.840 -0.067 0.000 0.749 330 L CB -0.105 41.870 42.059 -0.140 0.000 0.901 330 L HN 0.180 nan 8.230 nan 0.000 0.433 331 M N -1.440 118.157 119.600 -0.004 0.000 2.365 331 M HA 0.329 4.811 4.480 0.003 0.000 0.288 331 M C -1.442 175.094 176.300 0.394 0.000 1.152 331 M CA -0.156 55.251 55.300 0.177 0.000 0.948 331 M CB 2.433 35.177 32.600 0.241 0.000 1.729 331 M HN -0.230 nan 8.290 nan 0.000 0.487 332 T N 1.413 116.149 114.554 0.303 0.000 2.942 332 T HA 0.371 4.723 4.350 0.003 0.000 0.327 332 T C -1.639 173.147 174.700 0.143 0.000 1.360 332 T CA -0.392 61.876 62.100 0.280 0.000 1.055 332 T CB 1.853 70.854 68.868 0.222 0.000 1.261 332 T HN 0.674 nan 8.240 nan 0.000 0.485 333 S N 3.107 118.852 115.700 0.075 0.000 2.400 333 S HA 0.314 4.786 4.470 0.003 0.000 0.295 333 S C 1.390 176.006 174.600 0.027 0.000 1.113 333 S CA -0.615 57.601 58.200 0.027 0.000 1.064 333 S CB 0.025 63.208 63.200 -0.028 0.000 0.990 333 S HN 0.549 nan 8.310 nan 0.000 0.502 334 V N 5.176 125.110 119.914 0.034 0.000 2.453 334 V HA 0.095 4.217 4.120 0.003 0.000 0.247 334 V C 0.582 176.685 176.094 0.015 0.000 1.048 334 V CA 1.090 63.407 62.300 0.028 0.000 1.049 334 V CB -0.356 31.485 31.823 0.031 0.000 0.672 334 V HN 0.736 nan 8.190 nan 0.000 0.457 335 L N -0.005 121.223 121.223 0.009 0.000 2.491 335 L HA 0.757 5.099 4.340 0.003 0.000 0.267 335 L C -0.134 176.732 176.870 -0.006 0.000 0.971 335 L CA -0.407 54.434 54.840 0.001 0.000 0.857 335 L CB 1.096 43.157 42.059 0.003 0.000 1.226 335 L HN 0.011 nan 8.230 nan 0.000 0.408 336 A N 5.486 128.298 122.820 -0.014 0.000 2.425 336 A HA 0.636 4.958 4.320 0.003 0.000 0.242 336 A C -2.236 175.337 177.584 -0.019 0.000 1.077 336 A CA -0.994 51.029 52.037 -0.023 0.000 0.781 336 A CB -0.668 18.312 19.000 -0.032 0.000 1.020 336 A HN 0.668 nan 8.150 nan 0.000 0.494 337 P HA 0.075 nan 4.420 nan 0.000 0.255 337 P C -0.530 176.760 177.300 -0.017 0.000 1.161 337 P CA 1.032 64.121 63.100 -0.019 0.000 0.768 337 P CB 0.200 31.886 31.700 -0.023 0.000 0.746 338 S N 1.534 117.226 115.700 -0.013 0.000 2.537 338 S HA 0.674 5.146 4.470 0.003 0.000 0.271 338 S C 0.216 174.811 174.600 -0.009 0.000 1.148 338 S CA -0.746 57.447 58.200 -0.011 0.000 0.868 338 S CB 1.212 64.406 63.200 -0.010 0.000 1.115 338 S HN 0.495 nan 8.310 nan 0.000 0.461 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 339 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925