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 3h56_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 WHVVSGLNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAXE 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 0.027 0.000 1.274 4 A CA 0.000 52.073 52.037 0.060 0.000 0.836 4 A CB 0.000 19.056 19.000 0.094 0.000 0.831 5 T N -0.173 114.382 114.554 0.003 0.000 2.788 5 T HA 0.587 4.944 4.350 0.012 0.000 0.287 5 T C 1.586 176.262 174.700 -0.040 0.000 1.007 5 T CA 0.378 62.470 62.100 -0.012 0.000 1.005 5 T CB 1.164 70.025 68.868 -0.012 0.000 1.012 5 T HN 2.048 nan 8.240 nan 0.000 0.530 6 A N 1.101 123.896 122.820 -0.041 0.000 1.917 6 A HA 0.068 4.396 4.320 0.012 0.000 0.219 6 A C 2.659 180.201 177.584 -0.071 0.000 1.182 6 A CA 2.176 54.177 52.037 -0.061 0.000 0.633 6 A CB -1.612 17.362 19.000 -0.043 0.000 0.819 6 A HN 1.277 nan 8.150 nan 0.000 0.448 7 A N -0.560 122.229 122.820 -0.051 0.000 1.930 7 A HA -0.127 4.200 4.320 0.012 0.000 0.217 7 A C 1.912 179.462 177.584 -0.057 0.000 1.175 7 A CA 1.595 53.602 52.037 -0.049 0.000 0.627 7 A CB -0.477 18.503 19.000 -0.033 0.000 0.815 7 A HN 0.640 nan 8.150 nan 0.000 0.443 8 E N -0.274 119.894 120.200 -0.053 0.000 2.077 8 E HA -0.140 4.218 4.350 0.012 0.000 0.193 8 E C 1.828 178.375 176.600 -0.089 0.000 0.989 8 E CA 1.288 57.658 56.400 -0.050 0.000 0.800 8 E CB -0.257 29.428 29.700 -0.025 0.000 0.746 8 E HN 0.711 nan 8.360 nan 0.000 0.452 9 I N 0.880 121.359 120.570 -0.151 0.000 2.286 9 I HA -0.204 3.973 4.170 0.012 0.000 0.245 9 I C 2.473 178.458 176.117 -0.221 0.000 1.104 9 I CA 0.775 61.901 61.300 -0.289 0.000 1.397 9 I CB -0.256 37.460 38.000 -0.473 0.000 1.072 9 I HN 0.066 nan 8.210 nan 0.000 0.417 10 A N 0.734 123.461 122.820 -0.155 0.000 2.019 10 A HA -0.082 4.245 4.320 0.012 0.000 0.219 10 A C 2.384 179.915 177.584 -0.088 0.000 1.164 10 A CA 1.721 53.689 52.037 -0.115 0.000 0.644 10 A CB -0.584 18.364 19.000 -0.086 0.000 0.805 10 A HN 0.442 nan 8.150 nan 0.000 0.449 11 A N -0.879 121.894 122.820 -0.078 0.000 2.169 11 A HA 0.426 4.753 4.320 0.012 0.000 0.212 11 A C 0.934 178.487 177.584 -0.052 0.000 1.153 11 A CA -0.178 51.825 52.037 -0.056 0.000 0.756 11 A CB -0.300 18.674 19.000 -0.043 0.000 0.813 11 A HN 0.434 nan 8.150 nan 0.000 0.471 12 L N 0.826 122.010 121.223 -0.065 0.000 2.467 12 L HA 0.211 4.558 4.340 0.012 0.000 0.270 12 L C -2.084 174.761 176.870 -0.041 0.000 1.205 12 L CA -1.841 52.973 54.840 -0.043 0.000 0.828 12 L CB 0.127 42.165 42.059 -0.035 0.000 1.101 12 L HN 0.071 nan 8.230 nan 0.000 0.479 13 P HA 0.194 nan 4.420 nan 0.000 0.269 13 P C -0.963 176.313 177.300 -0.039 0.000 1.209 13 P CA -0.285 62.796 63.100 -0.032 0.000 0.776 13 P CB 0.624 32.310 31.700 -0.024 0.000 0.876 14 R N 1.308 121.778 120.500 -0.051 0.000 2.720 14 R HA 0.636 4.984 4.340 0.012 0.000 0.272 14 R C -0.418 175.836 176.300 -0.076 0.000 0.991 14 R CA -0.484 55.575 56.100 -0.068 0.000 1.010 14 R CB 1.158 31.413 30.300 -0.074 0.000 1.141 14 R HN 0.449 nan 8.270 nan 0.000 0.494 15 Q N 1.693 121.426 119.800 -0.111 0.000 2.536 15 Q HA 0.157 4.504 4.340 0.012 0.000 0.231 15 Q C -1.474 174.380 176.000 -0.243 0.000 0.811 15 Q CA -0.341 55.379 55.803 -0.137 0.000 0.966 15 Q CB 0.628 29.305 28.738 -0.102 0.000 1.512 15 Q HN 0.599 nan 8.270 nan 0.000 0.456 16 K N 1.118 121.352 120.400 -0.278 0.000 3.549 16 K HA -0.098 4.230 4.320 0.012 0.000 0.275 16 K C -1.460 174.987 176.600 -0.255 0.000 1.060 16 K CA 0.562 56.716 56.287 -0.222 0.000 0.812 16 K CB -1.023 31.398 32.500 -0.132 0.000 1.374 16 K HN 0.357 nan 8.250 nan 0.000 0.455 17 V N 1.463 121.133 119.914 -0.406 0.000 2.513 17 V HA 0.221 4.348 4.120 0.012 0.000 0.299 17 V C 0.145 176.100 176.094 -0.232 0.000 1.035 17 V CA -0.640 61.417 62.300 -0.405 0.000 0.889 17 V CB 1.845 33.200 31.823 -0.779 0.000 0.988 17 V HN 0.268 nan 8.190 nan 0.000 0.440 18 E N 4.575 124.710 120.200 -0.109 0.000 2.081 18 E HA 0.444 4.802 4.350 0.012 0.000 0.281 18 E C -0.790 175.851 176.600 0.068 0.000 0.986 18 E CA -0.267 56.130 56.400 -0.005 0.000 0.796 18 E CB 1.181 30.890 29.700 0.016 0.000 1.085 18 E HN 0.494 nan 8.360 nan 0.000 0.398 19 L N 3.327 124.625 121.223 0.126 0.000 2.426 19 L HA 0.210 4.558 4.340 0.012 0.000 0.271 19 L C 0.199 177.190 176.870 0.202 0.000 1.169 19 L CA -0.420 54.549 54.840 0.214 0.000 0.836 19 L CB 0.459 42.655 42.059 0.227 0.000 1.112 19 L HN 0.368 nan 8.230 nan 0.000 0.465 20 V N -1.366 118.698 119.914 0.250 0.000 2.919 20 V HA 0.508 4.636 4.120 0.012 0.000 0.316 20 V C -0.592 175.646 176.094 0.241 0.000 1.077 20 V CA -1.106 61.326 62.300 0.221 0.000 0.977 20 V CB 1.953 33.910 31.823 0.224 0.000 1.039 20 V HN 0.523 nan 8.190 nan 0.000 0.441 21 D N 3.269 123.805 120.400 0.226 0.000 2.390 21 D HA 0.382 5.030 4.640 0.012 0.000 0.249 21 D C -2.455 174.011 176.300 0.276 0.000 1.144 21 D CA -1.046 53.089 54.000 0.225 0.000 0.880 21 D CB 1.113 42.026 40.800 0.189 0.000 1.182 21 D HN 0.518 nan 8.370 nan 0.000 0.451 22 P HA 0.035 nan 4.420 nan 0.000 0.268 22 P C -1.855 175.456 177.300 0.018 0.000 1.208 22 P CA -0.835 62.332 63.100 0.112 0.000 0.777 22 P CB 0.137 31.842 31.700 0.008 0.000 0.875 23 P HA 0.060 nan 4.420 nan 0.000 0.257 23 P C -0.264 176.942 177.300 -0.157 0.000 1.281 23 P CA 0.246 63.215 63.100 -0.220 0.000 0.826 23 P CB 0.091 31.577 31.700 -0.358 0.000 1.237 24 F N 0.125 120.178 119.950 0.171 0.000 2.403 24 F HA 0.236 4.770 4.527 0.013 0.000 0.320 24 F C 1.137 177.010 175.800 0.121 0.000 1.176 24 F CA -0.373 57.700 58.000 0.121 0.000 1.206 24 F CB 0.424 39.484 39.000 0.099 0.000 1.235 24 F HN -0.343 nan 8.300 nan 0.000 0.565 25 V N 0.605 120.676 119.914 0.262 0.000 2.656 25 V HA 0.205 4.332 4.120 0.012 0.000 0.307 25 V C -0.082 176.116 176.094 0.172 0.000 1.051 25 V CA -1.114 61.277 62.300 0.151 0.000 0.893 25 V CB 1.548 33.397 31.823 0.043 0.000 0.999 25 V HN 0.808 nan 8.190 nan 0.000 0.426 26 H N 2.799 122.011 119.070 0.237 0.000 2.913 26 H HA 0.443 5.007 4.556 0.013 0.000 0.365 26 H C 0.244 175.752 175.328 0.300 0.000 1.155 26 H CA 0.047 56.233 56.048 0.231 0.000 1.417 26 H CB 0.878 30.773 29.762 0.223 0.000 1.386 26 H HN 0.805 nan 8.280 nan 0.000 0.614 27 A N 3.368 126.403 122.820 0.358 0.000 2.531 27 A HA 0.181 4.509 4.320 0.012 0.000 0.236 27 A C 0.166 177.979 177.584 0.382 0.000 1.062 27 A CA 0.478 52.657 52.037 0.237 0.000 0.760 27 A CB -0.289 18.793 19.000 0.138 0.000 0.995 27 A HN 1.057 nan 8.150 nan 0.000 0.501 28 H N -0.684 118.467 119.070 0.136 0.000 2.967 28 H HA 0.653 5.216 4.556 0.012 0.000 0.318 28 H C -1.123 174.270 175.328 0.109 0.000 1.375 28 H CA -0.294 55.846 56.048 0.153 0.000 1.132 28 H CB 0.706 30.538 29.762 0.117 0.000 1.848 28 H HN 0.828 nan 8.280 nan 0.000 0.524 29 S N 0.169 116.002 115.700 0.222 0.000 2.472 29 S HA 0.220 4.697 4.470 0.012 0.000 0.303 29 S C 0.649 175.404 174.600 0.260 0.000 1.099 29 S CA -0.762 57.501 58.200 0.105 0.000 1.077 29 S CB 2.840 66.081 63.200 0.067 0.000 1.031 29 S HN 0.710 nan 8.310 nan 0.000 0.487 30 Q N 1.125 120.970 119.800 0.074 0.000 2.016 30 Q HA 0.010 4.358 4.340 0.012 0.000 0.200 30 Q C 0.163 176.278 176.000 0.191 0.000 0.978 30 Q CA 1.158 57.011 55.803 0.083 0.000 0.833 30 Q CB -0.139 28.467 28.738 -0.221 0.000 0.895 30 Q HN 0.675 nan 8.270 nan 0.000 0.427 31 V N 1.594 121.528 119.914 0.033 0.000 2.498 31 V HA 0.265 4.392 4.120 0.012 0.000 0.279 31 V C 0.058 176.040 176.094 -0.187 0.000 1.048 31 V CA -0.636 61.642 62.300 -0.037 0.000 0.967 31 V CB 0.948 32.735 31.823 -0.061 0.000 0.988 31 V HN 0.274 nan 8.190 nan 0.000 0.473 32 A N 4.280 126.822 122.820 -0.463 0.000 2.540 32 A HA 0.182 4.510 4.320 0.012 0.000 0.239 32 A C 0.347 177.762 177.584 -0.282 0.000 1.061 32 A CA -0.038 51.579 52.037 -0.700 0.000 0.758 32 A CB -0.149 18.485 19.000 -0.609 0.000 0.991 32 A HN 0.899 nan 8.150 nan 0.000 0.502 33 E N 1.488 121.566 120.200 -0.203 0.000 2.001 33 E HA 0.466 4.823 4.350 0.012 0.000 0.279 33 E C 0.854 177.406 176.600 -0.080 0.000 1.045 33 E CA 0.800 57.139 56.400 -0.101 0.000 0.833 33 E CB 0.526 30.193 29.700 -0.055 0.000 1.077 33 E HN 1.314 nan 8.360 nan 0.000 0.397 34 G N 2.378 111.136 108.800 -0.071 0.000 2.632 34 G HA2 -0.195 3.772 3.960 0.012 0.000 0.224 34 G HA3 -0.195 3.772 3.960 0.012 0.000 0.224 34 G C 0.423 175.294 174.900 -0.048 0.000 1.341 34 G CA -0.802 44.269 45.100 -0.049 0.000 0.880 34 G HN 0.716 nan 8.290 nan 0.000 0.566 35 G N -0.012 108.772 108.800 -0.027 0.000 2.588 35 G HA2 0.632 4.600 3.960 0.012 0.000 0.278 35 G HA3 0.632 4.600 3.960 0.012 0.000 0.278 35 G C -2.062 172.836 174.900 -0.002 0.000 1.307 35 G CA -0.105 44.987 45.100 -0.014 0.000 1.016 35 G HN 0.702 nan 8.290 nan 0.000 0.503 36 P HA 0.168 nan 4.420 nan 0.000 0.266 36 P C -0.399 176.939 177.300 0.064 0.000 1.193 36 P CA 0.451 63.580 63.100 0.048 0.000 0.770 36 P CB 0.537 32.284 31.700 0.078 0.000 0.836 37 K N 0.676 121.121 120.400 0.075 0.000 2.400 37 K HA 0.548 4.875 4.320 0.012 0.000 0.246 37 K C -1.140 175.516 176.600 0.092 0.000 0.995 37 K CA -1.120 55.199 56.287 0.054 0.000 0.840 37 K CB 1.899 34.412 32.500 0.022 0.000 1.293 37 K HN 0.022 nan 8.250 nan 0.000 0.445 38 V N 2.614 122.546 119.914 0.030 0.000 2.348 38 V HA 0.155 4.282 4.120 0.012 0.000 0.270 38 V C -0.419 175.638 176.094 -0.062 0.000 1.037 38 V CA -0.741 61.561 62.300 0.005 0.000 0.872 38 V CB 1.085 32.868 31.823 -0.066 0.000 1.002 38 V HN 0.410 nan 8.190 nan 0.000 0.464 39 V N 5.413 125.281 119.914 -0.077 0.000 2.406 39 V HA 0.345 4.473 4.120 0.012 0.000 0.272 39 V C 0.205 176.099 176.094 -0.334 0.000 1.043 39 V CA -0.617 61.560 62.300 -0.205 0.000 0.915 39 V CB 1.114 32.861 31.823 -0.127 0.000 0.988 39 V HN 0.887 nan 8.190 nan 0.000 0.466 40 E N 4.579 124.498 120.200 -0.467 0.000 2.156 40 E HA 0.631 4.988 4.350 0.012 0.000 0.279 40 E C -1.387 174.866 176.600 -0.578 0.000 0.965 40 E CA -0.258 55.925 56.400 -0.361 0.000 0.789 40 E CB 1.672 31.245 29.700 -0.213 0.000 1.098 40 E HN 0.549 nan 8.360 nan 0.000 0.397 41 F N 0.559 120.464 119.950 -0.076 0.000 2.563 41 F HA 0.433 4.967 4.527 0.012 0.000 0.316 41 F C 0.144 175.924 175.800 -0.032 0.000 1.076 41 F CA -0.745 57.216 58.000 -0.065 0.000 0.921 41 F CB 2.463 41.424 39.000 -0.064 0.000 1.209 41 F HN 0.167 nan 8.300 nan 0.000 0.462 42 T N 3.813 118.467 114.554 0.167 0.000 2.848 42 T HA 0.685 5.042 4.350 0.012 0.000 0.285 42 T C -0.577 174.194 174.700 0.119 0.000 0.995 42 T CA -0.668 61.500 62.100 0.113 0.000 0.970 42 T CB 1.215 70.124 68.868 0.068 0.000 0.976 42 T HN 0.397 nan 8.240 nan 0.000 0.441 43 M N 2.519 122.184 119.600 0.109 0.000 2.518 43 M HA 0.635 5.123 4.480 0.012 0.000 0.300 43 M C -1.233 175.153 176.300 0.144 0.000 1.175 43 M CA -1.119 54.260 55.300 0.131 0.000 0.890 43 M CB 2.621 35.298 32.600 0.128 0.000 1.710 43 M HN 0.224 nan 8.290 nan 0.000 0.453 44 V N 2.964 122.963 119.914 0.142 0.000 2.604 44 V HA 0.525 4.652 4.120 0.012 0.000 0.305 44 V C -0.391 175.756 176.094 0.087 0.000 1.043 44 V CA -0.713 61.651 62.300 0.106 0.000 0.888 44 V CB 2.209 34.077 31.823 0.074 0.000 0.995 44 V HN 0.699 nan 8.190 nan 0.000 0.429 45 I N 3.729 124.312 120.570 0.022 0.000 2.395 45 I HA 0.341 4.518 4.170 0.012 0.000 0.289 45 I C 0.273 176.316 176.117 -0.123 0.000 1.023 45 I CA 0.021 61.234 61.300 -0.145 0.000 1.350 45 I CB 0.828 38.633 38.000 -0.325 0.000 1.409 45 I HN 0.631 nan 8.210 nan 0.000 0.507 46 E N 6.047 126.159 120.200 -0.146 0.000 2.158 46 E HA 0.329 4.687 4.350 0.012 0.000 0.271 46 E C -1.068 175.455 176.600 -0.128 0.000 0.911 46 E CA -0.664 55.682 56.400 -0.091 0.000 0.767 46 E CB 1.585 31.258 29.700 -0.045 0.000 1.120 46 E HN 0.494 nan 8.360 nan 0.000 0.405 47 E N 3.637 123.793 120.200 -0.074 0.000 2.115 47 E HA 0.234 4.592 4.350 0.012 0.000 0.282 47 E C -0.685 175.910 176.600 -0.009 0.000 0.987 47 E CA -0.400 55.968 56.400 -0.052 0.000 0.797 47 E CB 0.817 30.517 29.700 0.000 0.000 1.086 47 E HN 0.349 nan 8.360 nan 0.000 0.397 48 K N 1.405 121.795 120.400 -0.016 0.000 2.568 48 K HA 0.393 4.720 4.320 0.012 0.000 0.273 48 K C -1.121 175.443 176.600 -0.061 0.000 0.951 48 K CA -1.104 55.175 56.287 -0.014 0.000 0.854 48 K CB 1.423 33.906 32.500 -0.029 0.000 1.424 48 K HN 0.018 nan 8.250 nan 0.000 0.427 49 K N 2.273 122.608 120.400 -0.108 0.000 2.350 49 K HA 0.328 4.655 4.320 0.012 0.000 0.279 49 K C 0.046 176.546 176.600 -0.167 0.000 1.027 49 K CA -0.329 55.821 56.287 -0.228 0.000 0.969 49 K CB 0.293 32.633 32.500 -0.267 0.000 0.954 49 K HN 0.616 nan 8.250 nan 0.000 0.474 50 I N -1.733 118.716 120.570 -0.202 0.000 2.934 50 I HA 0.490 4.668 4.170 0.012 0.000 0.306 50 I C -0.782 175.200 176.117 -0.225 0.000 1.110 50 I CA -1.399 59.794 61.300 -0.177 0.000 1.019 50 I CB 1.941 39.849 38.000 -0.154 0.000 1.227 50 I HN 0.100 nan 8.210 nan 0.000 0.434 51 V N 4.529 124.331 119.914 -0.186 0.000 2.398 51 V HA 0.311 4.438 4.120 0.012 0.000 0.286 51 V C 0.872 176.834 176.094 -0.219 0.000 1.026 51 V CA -0.366 61.815 62.300 -0.199 0.000 0.868 51 V CB 1.399 33.143 31.823 -0.132 0.000 0.982 51 V HN 0.822 nan 8.190 nan 0.000 0.443 52 I N 0.323 120.704 120.570 -0.314 0.000 4.057 52 I HA 0.425 4.602 4.170 0.012 0.000 0.334 52 I C 0.253 176.250 176.117 -0.200 0.000 1.308 52 I CA -0.001 61.103 61.300 -0.327 0.000 1.125 52 I CB 0.542 38.156 38.000 -0.643 0.000 1.034 52 I HN 0.668 nan 8.210 nan 0.000 0.401 53 D N -0.150 120.158 120.400 -0.153 0.000 2.744 53 D HA 0.134 4.781 4.640 0.012 0.000 0.304 53 D C 0.064 176.344 176.300 -0.033 0.000 1.179 53 D CA -0.160 53.816 54.000 -0.041 0.000 1.024 53 D CB 0.484 41.324 40.800 0.066 0.000 1.453 53 D HN 0.040 nan 8.370 nan 0.000 0.529 54 D N -0.943 119.454 120.400 -0.006 0.000 2.347 54 D HA 0.086 4.734 4.640 0.012 0.000 0.215 54 D C 1.249 177.549 176.300 0.001 0.000 0.976 54 D CA 0.701 54.697 54.000 -0.007 0.000 0.884 54 D CB -0.302 40.495 40.800 -0.004 0.000 0.915 54 D HN 0.423 nan 8.370 nan 0.000 0.526 55 A N -0.183 122.648 122.820 0.019 0.000 2.415 55 A HA 0.594 4.922 4.320 0.012 0.000 0.248 55 A C 1.775 179.370 177.584 0.018 0.000 1.299 55 A CA 0.162 52.219 52.037 0.033 0.000 0.899 55 A CB -0.757 18.291 19.000 0.080 0.000 0.997 55 A HN 0.515 nan 8.150 nan 0.000 0.506 56 G N -0.473 108.317 108.800 -0.018 0.000 2.160 56 G HA2 -0.243 3.724 3.960 0.012 0.000 0.251 56 G HA3 -0.243 3.724 3.960 0.012 0.000 0.251 56 G C 0.311 175.169 174.900 -0.070 0.000 1.008 56 G CA 0.423 45.497 45.100 -0.043 0.000 0.724 56 G HN 0.602 nan 8.290 nan 0.000 0.514 57 T N 0.807 115.302 114.554 -0.099 0.000 2.867 57 T HA 0.377 4.734 4.350 0.012 0.000 0.297 57 T C 0.384 174.926 174.700 -0.264 0.000 0.989 57 T CA 0.806 62.794 62.100 -0.188 0.000 1.159 57 T CB 1.369 70.023 68.868 -0.357 0.000 0.928 57 T HN 0.554 nan 8.240 nan 0.000 0.538 58 E N 2.992 123.061 120.200 -0.218 0.000 2.179 58 E HA 0.522 4.880 4.350 0.012 0.000 0.275 58 E C -1.351 175.092 176.600 -0.261 0.000 0.945 58 E CA -0.748 55.509 56.400 -0.238 0.000 0.792 58 E CB 1.116 30.709 29.700 -0.179 0.000 1.125 58 E HN 0.310 nan 8.360 nan 0.000 0.397 59 V N 3.957 123.674 119.914 -0.329 0.000 2.735 59 V HA 0.188 4.315 4.120 0.012 0.000 0.310 59 V C -0.447 175.495 176.094 -0.253 0.000 1.061 59 V CA -0.827 61.307 62.300 -0.275 0.000 0.913 59 V CB 1.921 33.445 31.823 -0.497 0.000 1.005 59 V HN 0.740 nan 8.190 nan 0.000 0.428 60 H N 3.540 122.585 119.070 -0.042 0.000 3.205 60 H HA 0.353 4.916 4.556 0.012 0.000 0.262 60 H C 0.551 175.821 175.328 -0.097 0.000 1.333 60 H CA 0.145 56.169 56.048 -0.041 0.000 1.499 60 H CB 0.679 30.454 29.762 0.021 0.000 1.609 60 H HN 0.785 nan 8.280 nan 0.000 0.498 61 A N 4.426 127.212 122.820 -0.058 0.000 2.445 61 A HA 0.255 4.582 4.320 0.012 0.000 0.242 61 A C 0.603 178.112 177.584 -0.126 0.000 1.075 61 A CA -0.241 51.755 52.037 -0.069 0.000 0.777 61 A CB 0.200 19.164 19.000 -0.061 0.000 1.013 61 A HN 0.694 nan 8.150 nan 0.000 0.493 62 M N 1.724 121.198 119.600 -0.211 0.000 2.157 62 M HA 0.565 5.053 4.480 0.012 0.000 0.354 62 M C -0.084 176.040 176.300 -0.293 0.000 1.170 62 M CA 0.065 55.188 55.300 -0.295 0.000 1.060 62 M CB 1.717 34.056 32.600 -0.435 0.000 1.615 62 M HN 0.727 nan 8.290 nan 0.000 0.460 63 A N 3.210 125.844 122.820 -0.309 0.000 2.442 63 A HA 0.730 5.057 4.320 0.012 0.000 0.284 63 A C -1.222 176.250 177.584 -0.187 0.000 1.058 63 A CA -0.666 51.254 52.037 -0.195 0.000 0.738 63 A CB 0.621 19.582 19.000 -0.065 0.000 1.242 63 A HN 0.686 nan 8.150 nan 0.000 0.421 64 F N 2.469 122.427 119.950 0.014 0.000 2.541 64 F HA 0.167 4.702 4.527 0.013 0.000 0.378 64 F C 1.149 176.985 175.800 0.061 0.000 1.068 64 F CA 0.783 58.812 58.000 0.047 0.000 1.199 64 F CB 0.188 39.268 39.000 0.134 0.000 1.091 64 F HN 0.716 nan 8.300 nan 0.000 0.555 65 N N 2.095 120.926 118.700 0.218 0.000 2.714 65 N HA -0.218 4.529 4.740 0.012 0.000 0.250 65 N C 1.109 176.682 175.510 0.106 0.000 1.117 65 N CA 1.352 54.492 53.050 0.150 0.000 0.719 65 N CB -1.338 37.252 38.487 0.171 0.000 1.081 65 N HN 1.093 nan 8.380 nan 0.000 0.557 66 G N -2.352 106.489 108.800 0.069 0.000 2.162 66 G HA2 -0.313 3.654 3.960 0.012 0.000 0.260 66 G HA3 -0.313 3.654 3.960 0.012 0.000 0.260 66 G C 0.192 175.120 174.900 0.046 0.000 0.976 66 G CA 1.358 46.480 45.100 0.036 0.000 0.655 66 G HN 1.214 nan 8.290 nan 0.000 0.533 67 T N -2.657 111.946 114.554 0.082 0.000 2.932 67 T HA 0.734 5.092 4.350 0.012 0.000 0.289 67 T C -0.587 174.163 174.700 0.082 0.000 1.039 67 T CA -0.524 61.624 62.100 0.080 0.000 1.024 67 T CB 3.018 71.948 68.868 0.103 0.000 1.090 67 T HN 0.837 nan 8.240 nan 0.000 0.496 68 V N 3.887 123.836 119.914 0.058 0.000 2.409 68 V HA 0.469 4.596 4.120 0.012 0.000 0.290 68 V C -2.137 173.953 176.094 -0.007 0.000 1.017 68 V CA -1.848 60.479 62.300 0.045 0.000 0.841 68 V CB 1.398 33.271 31.823 0.084 0.000 1.003 68 V HN 0.848 nan 8.190 nan 0.000 0.426 69 P HA 0.232 nan 4.420 nan 0.000 0.275 69 P C 0.374 177.752 177.300 0.128 0.000 1.266 69 P CA 0.051 63.151 63.100 0.000 0.000 0.793 69 P CB 0.995 32.637 31.700 -0.097 0.000 1.074 70 G N 0.511 109.449 108.800 0.230 0.000 2.667 70 G HA2 0.306 4.274 3.960 0.012 0.000 0.250 70 G HA3 0.306 4.274 3.960 0.012 0.000 0.250 70 G C -2.288 172.824 174.900 0.353 0.000 1.212 70 G CA -1.005 44.311 45.100 0.360 0.000 0.874 70 G HN 0.422 nan 8.290 nan 0.000 0.561 71 P HA 0.119 nan 4.420 nan 0.000 0.272 71 P C -0.435 177.011 177.300 0.243 0.000 1.223 71 P CA -0.538 62.744 63.100 0.303 0.000 0.784 71 P CB 1.201 33.047 31.700 0.244 0.000 0.923 72 L N 3.108 124.421 121.223 0.150 0.000 2.313 72 L HA 0.223 4.571 4.340 0.012 0.000 0.282 72 L C 0.302 177.178 176.870 0.009 0.000 1.092 72 L CA 0.223 55.008 54.840 -0.092 0.000 0.831 72 L CB -0.262 41.636 42.059 -0.269 0.000 1.159 72 L HN 0.278 nan 8.230 nan 0.000 0.442 73 M N 5.402 124.945 119.600 -0.095 0.000 2.209 73 M HA 0.419 4.907 4.480 0.012 0.000 0.355 73 M C -0.865 175.403 176.300 -0.053 0.000 1.171 73 M CA -0.647 54.503 55.300 -0.250 0.000 1.069 73 M CB 1.543 33.546 32.600 -0.995 0.000 1.622 73 M HN 0.243 nan 8.290 nan 0.000 0.459 74 V N 4.609 124.693 119.914 0.282 0.000 2.409 74 V HA 0.657 4.785 4.120 0.012 0.000 0.291 74 V C -0.064 176.162 176.094 0.220 0.000 1.020 74 V CA -0.693 61.636 62.300 0.048 0.000 0.848 74 V CB 1.482 33.081 31.823 -0.373 0.000 0.990 74 V HN 0.780 nan 8.190 nan 0.000 0.430 75 V N 1.989 121.933 119.914 0.049 0.000 3.156 75 V HA 0.742 4.870 4.120 0.012 0.000 0.311 75 V C -0.924 175.084 176.094 -0.144 0.000 1.208 75 V CA -0.888 61.446 62.300 0.058 0.000 1.063 75 V CB 2.245 34.116 31.823 0.080 0.000 1.098 75 V HN 0.807 nan 8.190 nan 0.000 0.452 76 H N -0.344 118.762 119.070 0.060 0.000 2.616 76 H HA 0.542 5.105 4.556 0.011 0.000 0.353 76 H C -0.182 175.159 175.328 0.020 0.000 1.170 76 H CA -0.303 55.776 56.048 0.051 0.000 1.212 76 H CB 1.309 31.096 29.762 0.042 0.000 1.653 76 H HN 0.899 nan 8.280 nan 0.000 0.537 77 Q N 1.330 121.223 119.800 0.156 0.000 2.283 77 Q HA -0.124 4.224 4.340 0.012 0.000 0.301 77 Q C -0.326 175.686 176.000 0.020 0.000 1.063 77 Q CA 0.707 56.556 55.803 0.078 0.000 0.952 77 Q CB 0.158 28.953 28.738 0.096 0.000 1.166 77 Q HN 0.747 nan 8.270 nan 0.000 0.381 78 D N 1.461 121.820 120.400 -0.068 0.000 2.911 78 D HA -0.173 4.474 4.640 0.012 0.000 0.199 78 D C -0.758 175.409 176.300 -0.221 0.000 1.041 78 D CA 1.163 55.068 54.000 -0.159 0.000 1.013 78 D CB -0.633 40.118 40.800 -0.083 0.000 1.093 78 D HN 0.615 nan 8.370 nan 0.000 0.431 79 D N -0.521 119.800 120.400 -0.132 0.000 2.362 79 D HA 0.138 4.785 4.640 0.012 0.000 0.238 79 D C 0.444 176.532 176.300 -0.353 0.000 1.212 79 D CA 0.449 54.379 54.000 -0.117 0.000 0.902 79 D CB 0.189 40.984 40.800 -0.008 0.000 1.180 79 D HN 0.100 nan 8.370 nan 0.000 0.445 80 Y N 0.035 120.249 120.300 -0.143 0.000 2.341 80 Y HA 0.368 4.927 4.550 0.015 0.000 0.337 80 Y C 0.299 176.004 175.900 -0.326 0.000 1.014 80 Y CA -0.771 57.181 58.100 -0.247 0.000 1.111 80 Y CB 1.230 39.586 38.460 -0.173 0.000 1.194 80 Y HN 0.124 nan 8.280 nan 0.000 0.462 81 L N 3.862 124.775 121.223 -0.516 0.000 2.272 81 L HA 0.462 4.810 4.340 0.012 0.000 0.289 81 L C -0.583 176.056 176.870 -0.385 0.000 1.032 81 L CA -0.373 54.170 54.840 -0.496 0.000 0.810 81 L CB 0.906 42.397 42.059 -0.946 0.000 1.205 81 L HN 0.716 nan 8.230 nan 0.000 0.422 82 E N 5.176 125.307 120.200 -0.114 0.000 2.141 82 E HA 0.308 4.665 4.350 0.012 0.000 0.259 82 E C -1.600 175.023 176.600 0.039 0.000 0.883 82 E CA -0.779 55.588 56.400 -0.056 0.000 0.744 82 E CB 1.503 31.169 29.700 -0.056 0.000 1.150 82 E HN 0.537 nan 8.360 nan 0.000 0.420 83 L N 4.101 125.367 121.223 0.072 0.000 2.282 83 L HA 0.461 4.808 4.340 0.012 0.000 0.288 83 L C -0.774 176.161 176.870 0.109 0.000 1.033 83 L CA -0.034 54.892 54.840 0.142 0.000 0.807 83 L CB 1.796 43.986 42.059 0.219 0.000 1.209 83 L HN 0.373 nan 8.230 nan 0.000 0.423 84 T N 6.485 121.096 114.554 0.095 0.000 2.728 84 T HA 0.472 4.829 4.350 0.012 0.000 0.296 84 T C -0.601 174.154 174.700 0.092 0.000 0.940 84 T CA -0.060 62.087 62.100 0.078 0.000 1.013 84 T CB 0.567 69.468 68.868 0.056 0.000 0.912 84 T HN 0.445 nan 8.240 nan 0.000 0.484 85 L N 5.477 126.759 121.223 0.097 0.000 2.333 85 L HA 0.669 5.016 4.340 0.012 0.000 0.280 85 L C -1.120 175.814 176.870 0.107 0.000 1.004 85 L CA -0.578 54.331 54.840 0.115 0.000 0.820 85 L CB 0.945 43.083 42.059 0.132 0.000 1.247 85 L HN 0.607 nan 8.230 nan 0.000 0.416 86 I N 4.430 125.065 120.570 0.108 0.000 2.465 86 I HA 0.400 4.577 4.170 0.012 0.000 0.291 86 I C -0.619 175.555 176.117 0.094 0.000 1.014 86 I CA -0.612 60.741 61.300 0.089 0.000 1.093 86 I CB 1.850 39.894 38.000 0.072 0.000 1.267 86 I HN 0.536 nan 8.210 nan 0.000 0.431 87 N N 8.198 126.955 118.700 0.095 0.000 2.564 87 N HA 0.426 5.173 4.740 0.012 0.000 0.248 87 N C -2.739 172.821 175.510 0.084 0.000 0.986 87 N CA -2.187 50.929 53.050 0.110 0.000 0.921 87 N CB 1.308 39.887 38.487 0.153 0.000 1.136 87 N HN 0.123 nan 8.380 nan 0.000 0.509 88 P HA 0.033 nan 4.420 nan 0.000 0.268 88 P C 0.522 177.854 177.300 0.052 0.000 1.208 88 P CA 0.129 63.260 63.100 0.052 0.000 0.777 88 P CB 0.534 32.259 31.700 0.042 0.000 0.875 89 E N 0.366 120.591 120.200 0.041 0.000 2.338 89 E HA -0.146 4.212 4.350 0.012 0.000 0.197 89 E C 0.794 177.415 176.600 0.035 0.000 1.007 89 E CA 1.348 57.770 56.400 0.037 0.000 0.849 89 E CB -0.898 28.819 29.700 0.029 0.000 0.774 89 E HN 0.473 nan 8.360 nan 0.000 0.506 90 T N -1.537 113.038 114.554 0.036 0.000 3.085 90 T HA 0.004 4.362 4.350 0.012 0.000 0.263 90 T C 0.791 175.516 174.700 0.042 0.000 1.127 90 T CA -0.122 61.999 62.100 0.035 0.000 1.103 90 T CB -0.216 68.671 68.868 0.031 0.000 0.921 90 T HN -0.044 nan 8.240 nan 0.000 0.510 91 N N 2.309 121.040 118.700 0.053 0.000 2.399 91 N HA 0.221 4.969 4.740 0.012 0.000 0.250 91 N C 1.382 176.927 175.510 0.059 0.000 1.272 91 N CA 0.605 53.697 53.050 0.072 0.000 0.928 91 N CB 1.216 39.774 38.487 0.119 0.000 1.158 91 N HN 0.486 nan 8.380 nan 0.000 0.463 92 T N -2.773 111.816 114.554 0.059 0.000 2.985 92 T HA 0.354 4.711 4.350 0.012 0.000 0.254 92 T C 0.534 175.241 174.700 0.012 0.000 1.021 92 T CA 0.039 62.160 62.100 0.034 0.000 0.957 92 T CB -0.039 68.848 68.868 0.032 0.000 1.047 92 T HN 0.208 nan 8.240 nan 0.000 0.511 93 L N 1.587 122.801 121.223 -0.016 0.000 2.341 93 L HA 0.614 4.962 4.340 0.012 0.000 0.267 93 L C 0.067 176.743 176.870 -0.323 0.000 1.009 93 L CA -1.387 53.373 54.840 -0.132 0.000 0.819 93 L CB 2.128 44.113 42.059 -0.124 0.000 1.323 93 L HN 0.142 nan 8.230 nan 0.000 0.425 94 M N 2.320 121.766 119.600 -0.257 0.000 2.238 94 M HA 0.273 4.761 4.480 0.012 0.000 0.347 94 M C -1.074 174.967 176.300 -0.433 0.000 1.173 94 M CA 0.477 55.637 55.300 -0.232 0.000 1.147 94 M CB 0.218 32.756 32.600 -0.103 0.000 1.547 94 M HN 0.544 nan 8.290 nan 0.000 0.455 95 H N 2.855 121.965 119.070 0.067 0.000 2.946 95 H HA 0.606 5.169 4.556 0.012 0.000 0.365 95 H C -0.901 174.464 175.328 0.061 0.000 1.197 95 H CA -0.680 55.410 56.048 0.070 0.000 1.131 95 H CB 1.843 31.649 29.762 0.073 0.000 1.849 95 H HN 0.796 nan 8.280 nan 0.000 0.555 96 N N 0.388 119.214 118.700 0.210 0.000 3.449 96 N HA 0.386 5.133 4.740 0.012 0.000 0.312 96 N C -1.468 174.141 175.510 0.165 0.000 1.582 96 N CA -0.706 52.432 53.050 0.148 0.000 0.850 96 N CB 1.903 40.437 38.487 0.077 0.000 1.822 96 N HN 0.622 nan 8.380 nan 0.000 0.577 97 I N -0.477 120.136 120.570 0.071 0.000 2.644 97 I HA 0.323 4.500 4.170 0.012 0.000 0.291 97 I C -1.853 174.182 176.117 -0.137 0.000 1.180 97 I CA -0.501 60.767 61.300 -0.054 0.000 1.040 97 I CB 1.867 39.734 38.000 -0.221 0.000 1.255 97 I HN 0.613 nan 8.210 nan 0.000 0.422 98 D N 7.332 127.570 120.400 -0.270 0.000 2.414 98 D HA 0.318 4.965 4.640 0.012 0.000 0.232 98 D C -1.464 174.654 176.300 -0.303 0.000 1.070 98 D CA -0.002 53.849 54.000 -0.250 0.000 0.839 98 D CB 0.722 41.309 40.800 -0.356 0.000 1.079 98 D HN 0.205 nan 8.370 nan 0.000 0.521 99 F N 2.951 122.788 119.950 -0.189 0.000 2.404 99 F HA 0.240 4.774 4.527 0.011 0.000 0.358 99 F C 1.852 177.570 175.800 -0.136 0.000 1.120 99 F CA -0.454 57.417 58.000 -0.215 0.000 1.144 99 F CB 1.083 39.771 39.000 -0.521 0.000 1.133 99 F HN 0.528 nan 8.300 nan 0.000 0.495 100 H N 2.032 121.130 119.070 0.047 0.000 2.521 100 H HA -0.094 4.469 4.556 0.012 0.000 0.286 100 H C 1.899 177.160 175.328 -0.112 0.000 1.034 100 H CA 0.548 56.637 56.048 0.068 0.000 1.278 100 H CB 0.437 30.343 29.762 0.239 0.000 1.386 100 H HN 0.755 nan 8.280 nan 0.000 0.567 101 A N 1.107 123.747 122.820 -0.301 0.000 2.119 101 A HA 0.242 4.570 4.320 0.012 0.000 0.216 101 A C 1.424 178.578 177.584 -0.717 0.000 1.152 101 A CA 0.531 51.922 52.037 -1.077 0.000 0.708 101 A CB -0.054 18.387 19.000 -0.932 0.000 0.805 101 A HN 0.320 nan 8.150 nan 0.000 0.460 102 A N -0.748 121.621 122.820 -0.752 0.000 2.279 102 A HA 0.605 4.933 4.320 0.012 0.000 0.303 102 A C -0.012 177.362 177.584 -0.351 0.000 1.108 102 A CA -0.137 51.389 52.037 -0.851 0.000 0.830 102 A CB 0.395 18.594 19.000 -1.335 0.000 1.106 102 A HN 0.164 nan 8.150 nan 0.000 0.493 103 T N 0.653 115.080 114.554 -0.212 0.000 2.815 103 T HA 0.681 5.039 4.350 0.012 0.000 0.289 103 T C 0.029 174.692 174.700 -0.060 0.000 1.000 103 T CA 0.507 62.546 62.100 -0.101 0.000 0.958 103 T CB 0.929 69.763 68.868 -0.055 0.000 0.944 103 T HN 2.134 nan 8.240 nan 0.000 0.442 104 G N 1.831 110.602 108.800 -0.048 0.000 2.484 104 G HA2 0.440 4.407 3.960 0.012 0.000 0.685 104 G HA3 0.440 4.407 3.960 0.012 0.000 0.685 104 G C 0.096 174.986 174.900 -0.017 0.000 1.294 104 G CA -0.304 44.784 45.100 -0.020 0.000 0.879 104 G HN 1.705 nan 8.290 nan 0.000 0.646 105 A N -0.181 122.638 122.820 -0.001 0.000 2.511 105 A HA 0.105 4.433 4.320 0.012 0.000 0.297 105 A C 1.443 179.030 177.584 0.006 0.000 1.476 105 A CA 1.636 53.677 52.037 0.008 0.000 0.757 105 A CB -1.870 17.141 19.000 0.018 0.000 1.072 105 A HN 2.550 nan 8.150 nan 0.000 0.413 106 L N -3.563 117.660 121.223 0.001 0.000 3.678 106 L HA -0.264 4.083 4.340 0.012 0.000 0.425 106 L C 1.624 178.492 176.870 -0.003 0.000 1.240 106 L CA 0.822 55.665 54.840 0.005 0.000 0.876 106 L CB -1.987 40.082 42.059 0.016 0.000 1.766 106 L HN 2.379 nan 8.230 nan 0.000 0.917 107 G N -1.847 106.940 108.800 -0.023 0.000 2.184 107 G HA2 0.027 3.995 3.960 0.012 0.000 0.264 107 G HA3 0.027 3.995 3.960 0.012 0.000 0.264 107 G C 1.144 176.035 174.900 -0.016 0.000 0.975 107 G CA 0.640 45.716 45.100 -0.040 0.000 0.642 107 G HN 1.867 nan 8.290 nan 0.000 0.536 108 G N -1.695 107.110 108.800 0.009 0.000 2.231 108 G HA2 0.134 4.102 3.960 0.012 0.000 0.206 108 G HA3 0.134 4.102 3.960 0.012 0.000 0.206 108 G C 1.963 176.896 174.900 0.055 0.000 0.996 108 G CA 1.062 46.200 45.100 0.062 0.000 0.645 108 G HN 1.842 nan 8.290 nan 0.000 0.498 109 G N 0.860 109.674 108.800 0.023 0.000 2.442 109 G HA2 0.178 4.146 3.960 0.012 0.000 0.219 109 G HA3 0.178 4.146 3.960 0.012 0.000 0.219 109 G C 1.723 176.641 174.900 0.030 0.000 1.141 109 G CA 1.847 46.958 45.100 0.019 0.000 0.763 109 G HN 1.488 nan 8.290 nan 0.000 0.554 110 G N 0.114 108.930 108.800 0.027 0.000 2.534 110 G HA2 0.085 4.052 3.960 0.012 0.000 0.217 110 G HA3 0.085 4.052 3.960 0.012 0.000 0.217 110 G C 1.443 176.361 174.900 0.031 0.000 1.128 110 G CA 0.256 45.371 45.100 0.026 0.000 0.784 110 G HN 0.446 nan 8.290 nan 0.000 0.542 111 L N 0.656 121.904 121.223 0.042 0.000 2.693 111 L HA 0.201 4.548 4.340 0.012 0.000 0.235 111 L C 1.708 178.612 176.870 0.057 0.000 1.127 111 L CA 0.782 55.650 54.840 0.047 0.000 0.914 111 L CB 0.598 42.690 42.059 0.054 0.000 1.193 111 L HN 0.246 nan 8.230 nan 0.000 0.502 112 T N -5.052 109.539 114.554 0.062 0.000 3.231 112 T HA 0.203 4.560 4.350 0.012 0.000 0.292 112 T C 0.334 175.078 174.700 0.073 0.000 1.001 112 T CA -0.427 61.719 62.100 0.076 0.000 0.920 112 T CB -0.048 68.878 68.868 0.098 0.000 1.140 112 T HN 0.080 nan 8.240 nan 0.000 0.525 113 E N 2.739 122.971 120.200 0.053 0.000 2.159 113 E HA 0.310 4.668 4.350 0.012 0.000 0.272 113 E C -0.025 176.602 176.600 0.045 0.000 1.138 113 E CA -0.183 56.243 56.400 0.043 0.000 0.915 113 E CB 0.254 29.967 29.700 0.022 0.000 1.028 113 E HN 0.704 nan 8.360 nan 0.000 0.423 114 I N 0.594 121.200 120.570 0.061 0.000 2.406 114 I HA 0.376 4.553 4.170 0.012 0.000 0.290 114 I C -0.292 175.854 176.117 0.049 0.000 0.999 114 I CA -0.991 60.346 61.300 0.062 0.000 1.124 114 I CB 1.338 39.391 38.000 0.088 0.000 1.289 114 I HN 0.168 nan 8.210 nan 0.000 0.441 115 N N 5.989 124.708 118.700 0.031 0.000 2.445 115 N HA 0.343 5.091 4.740 0.012 0.000 0.264 115 N C -2.588 172.945 175.510 0.039 0.000 1.227 115 N CA -1.210 51.850 53.050 0.018 0.000 0.963 115 N CB 0.330 38.824 38.487 0.010 0.000 1.188 115 N HN 0.445 nan 8.380 nan 0.000 0.491 116 P HA -0.007 nan 4.420 nan 0.000 0.260 116 P C 0.543 177.868 177.300 0.041 0.000 1.172 116 P CA 1.091 64.221 63.100 0.050 0.000 0.760 116 P CB 0.291 32.015 31.700 0.040 0.000 0.773 117 G N 1.735 110.562 108.800 0.046 0.000 2.176 117 G HA2 -0.187 3.780 3.960 0.012 0.000 0.232 117 G HA3 -0.187 3.780 3.960 0.012 0.000 0.232 117 G C -0.079 174.844 174.900 0.039 0.000 0.986 117 G CA -0.358 44.765 45.100 0.038 0.000 0.643 117 G HN 0.537 nan 8.290 nan 0.000 0.522 118 E N 0.050 120.278 120.200 0.047 0.000 2.263 118 E HA 0.630 4.988 4.350 0.012 0.000 0.264 118 E C 0.047 176.681 176.600 0.057 0.000 0.923 118 E CA -0.784 55.644 56.400 0.046 0.000 0.802 118 E CB 1.613 31.340 29.700 0.044 0.000 1.228 118 E HN 0.482 nan 8.360 nan 0.000 0.417 119 K N -0.303 120.129 120.400 0.052 0.000 2.433 119 K HA 0.725 5.053 4.320 0.012 0.000 0.252 119 K C -0.987 175.647 176.600 0.057 0.000 1.015 119 K CA -0.693 55.630 56.287 0.060 0.000 0.860 119 K CB 2.430 34.961 32.500 0.053 0.000 1.359 119 K HN 0.391 nan 8.250 nan 0.000 0.452 120 T N 0.421 115.014 114.554 0.065 0.000 2.889 120 T HA 0.519 4.876 4.350 0.012 0.000 0.315 120 T C -1.751 172.989 174.700 0.067 0.000 1.291 120 T CA -0.809 61.329 62.100 0.063 0.000 1.028 120 T CB 0.928 69.839 68.868 0.072 0.000 1.235 120 T HN 0.574 nan 8.240 nan 0.000 0.491 121 I N 3.793 124.398 120.570 0.058 0.000 2.447 121 I HA 0.536 4.714 4.170 0.012 0.000 0.287 121 I C -1.128 175.027 176.117 0.064 0.000 1.023 121 I CA -0.951 60.384 61.300 0.058 0.000 1.083 121 I CB 1.883 39.904 38.000 0.034 0.000 1.245 121 I HN 0.409 nan 8.210 nan 0.000 0.434 122 L N 7.281 128.557 121.223 0.089 0.000 2.341 122 L HA 0.602 4.950 4.340 0.012 0.000 0.278 122 L C -0.578 176.339 176.870 0.080 0.000 1.005 122 L CA -0.188 54.717 54.840 0.108 0.000 0.818 122 L CB 1.526 43.693 42.059 0.179 0.000 1.259 122 L HN 0.592 nan 8.230 nan 0.000 0.418 123 R N 4.638 125.180 120.500 0.069 0.000 2.534 123 R HA 0.639 4.987 4.340 0.012 0.000 0.301 123 R C -1.760 174.611 176.300 0.118 0.000 0.961 123 R CA -0.576 55.539 56.100 0.024 0.000 0.871 123 R CB 1.172 31.471 30.300 -0.002 0.000 1.170 123 R HN 0.662 nan 8.270 nan 0.000 0.446 124 F N 0.863 120.779 119.950 -0.056 0.000 2.588 124 F HA 0.515 5.049 4.527 0.011 0.000 0.314 124 F C -1.049 174.710 175.800 -0.069 0.000 1.069 124 F CA -1.265 56.696 58.000 -0.066 0.000 0.931 124 F CB 1.269 40.161 39.000 -0.179 0.000 1.260 124 F HN 0.277 nan 8.300 nan 0.000 0.465 125 K N 2.219 122.652 120.400 0.055 0.000 2.297 125 K HA 0.631 4.958 4.320 0.012 0.000 0.286 125 K C -0.402 176.137 176.600 -0.101 0.000 1.053 125 K CA -0.468 55.628 56.287 -0.319 0.000 0.940 125 K CB 1.077 33.361 32.500 -0.359 0.000 1.019 125 K HN 0.934 nan 8.250 nan 0.000 0.475 126 A N 4.007 126.682 122.820 -0.241 0.000 3.004 126 A HA 0.081 4.409 4.320 0.012 0.000 0.286 126 A C 1.005 178.542 177.584 -0.077 0.000 1.632 126 A CA -0.383 51.609 52.037 -0.075 0.000 1.339 126 A CB -0.571 18.350 19.000 -0.131 0.000 1.136 126 A HN 0.917 nan 8.150 nan 0.000 0.577 127 T N -1.266 113.255 114.554 -0.056 0.000 3.055 127 T HA 0.093 4.450 4.350 0.012 0.000 0.265 127 T C 0.650 175.357 174.700 0.011 0.000 1.111 127 T CA 0.823 62.900 62.100 -0.039 0.000 1.118 127 T CB -0.124 68.725 68.868 -0.031 0.000 0.909 127 T HN 0.500 nan 8.240 nan 0.000 0.501 128 K N 2.688 123.105 120.400 0.028 0.000 2.323 128 K HA 0.424 4.751 4.320 0.012 0.000 0.259 128 K C -3.056 173.691 176.600 0.245 0.000 0.947 128 K CA -2.395 53.974 56.287 0.136 0.000 0.819 128 K CB 2.112 34.729 32.500 0.195 0.000 1.109 128 K HN 0.100 nan 8.250 nan 0.000 0.429 129 P HA 0.277 nan 4.420 nan 0.000 0.280 129 P C -0.236 177.103 177.300 0.064 0.000 1.244 129 P CA -0.007 63.248 63.100 0.259 0.000 0.784 129 P CB 1.493 33.365 31.700 0.286 0.000 0.913 130 G N 1.066 109.767 108.800 -0.164 0.000 2.337 130 G HA2 0.348 4.315 3.960 0.012 0.000 0.298 130 G HA3 0.348 4.315 3.960 0.012 0.000 0.298 130 G C -1.131 173.352 174.900 -0.696 0.000 1.335 130 G CA -0.436 43.993 45.100 -1.119 0.000 0.875 130 G HN 0.480 nan 8.290 nan 0.000 0.579 131 V N -1.975 117.429 119.914 -0.851 0.000 2.539 131 V HA 0.924 5.051 4.120 0.012 0.000 0.292 131 V C -0.571 175.222 176.094 -0.502 0.000 1.045 131 V CA -0.902 61.176 62.300 -0.371 0.000 0.945 131 V CB 0.888 32.577 31.823 -0.224 0.000 0.993 131 V HN 0.750 nan 8.190 nan 0.000 0.464 132 F N 1.574 121.485 119.950 -0.065 0.000 2.581 132 F HA 0.612 5.147 4.527 0.014 0.000 0.311 132 F C 0.074 175.860 175.800 -0.023 0.000 1.113 132 F CA -0.996 57.010 58.000 0.010 0.000 0.935 132 F CB 2.175 41.220 39.000 0.075 0.000 1.232 132 F HN 0.428 nan 8.300 nan 0.000 0.445 133 V N 2.897 122.872 119.914 0.103 0.000 2.843 133 V HA 0.064 4.191 4.120 0.012 0.000 0.305 133 V C -0.678 175.290 176.094 -0.210 0.000 1.065 133 V CA 0.027 62.241 62.300 -0.144 0.000 1.116 133 V CB 0.506 32.192 31.823 -0.230 0.000 0.968 133 V HN 0.649 nan 8.190 nan 0.000 0.487 134 Y N 2.515 122.663 120.300 -0.254 0.000 2.545 134 Y HA 0.871 5.429 4.550 0.012 0.000 0.348 134 Y C -0.570 175.190 175.900 -0.233 0.000 1.002 134 Y CA -1.509 56.332 58.100 -0.432 0.000 1.039 134 Y CB 1.457 39.471 38.460 -0.743 0.000 1.271 134 Y HN 0.857 nan 8.280 nan 0.000 0.467 135 H N -0.261 118.795 119.070 -0.023 0.000 3.042 135 H HA 0.508 5.071 4.556 0.012 0.000 0.346 135 H C -1.412 174.049 175.328 0.223 0.000 1.294 135 H CA -1.462 54.673 56.048 0.144 0.000 1.141 135 H CB 0.770 30.554 29.762 0.037 0.000 1.872 135 H HN 1.133 nan 8.280 nan 0.000 0.541 136 C N 1.628 121.198 119.300 0.450 0.000 2.689 136 C HA 0.732 5.199 4.460 0.012 0.000 0.409 136 C C 0.772 175.941 174.990 0.298 0.000 1.293 136 C CA 0.739 59.947 59.018 0.317 0.000 2.136 136 C CB -0.920 26.995 27.740 0.292 0.000 2.719 136 C HN 1.009 nan 8.230 nan 0.000 0.644 137 A N 5.803 128.710 122.820 0.145 0.000 3.399 137 A HA 0.498 4.825 4.320 0.012 0.000 0.262 137 A C -2.984 174.611 177.584 0.018 0.000 1.145 137 A CA -0.613 51.500 52.037 0.127 0.000 0.916 137 A CB 0.227 19.310 19.000 0.138 0.000 1.360 137 A HN 0.702 nan 8.150 nan 0.000 0.628 138 P HA 0.404 nan 4.420 nan 0.000 0.282 138 P C -2.751 174.511 177.300 -0.063 0.000 1.274 138 P CA -1.359 61.664 63.100 -0.130 0.000 0.770 138 P CB 0.378 31.877 31.700 -0.335 0.000 0.867 139 P HA -0.058 nan 4.420 nan 0.000 0.259 139 P C 1.194 178.496 177.300 0.004 0.000 1.163 139 P CA 1.757 64.859 63.100 0.003 0.000 0.760 139 P CB -0.083 31.619 31.700 0.002 0.000 0.762 140 G N 3.167 111.983 108.800 0.028 0.000 2.225 140 G HA2 -0.270 3.698 3.960 0.012 0.000 0.254 140 G HA3 -0.270 3.698 3.960 0.012 0.000 0.254 140 G C 0.576 175.524 174.900 0.079 0.000 0.988 140 G CA 0.102 45.226 45.100 0.040 0.000 0.625 140 G HN 0.484 nan 8.290 nan 0.000 0.527 141 M N 0.538 120.191 119.600 0.089 0.000 2.511 141 M HA 0.320 4.807 4.480 0.012 0.000 0.387 141 M C 2.011 178.454 176.300 0.238 0.000 1.112 141 M CA 0.050 55.478 55.300 0.213 0.000 0.921 141 M CB 0.387 33.108 32.600 0.200 0.000 1.501 141 M HN 0.070 nan 8.290 nan 0.000 0.538 142 V N 2.561 122.563 119.914 0.148 0.000 2.233 142 V HA -0.168 3.959 4.120 0.012 0.000 0.247 142 V C -0.326 175.883 176.094 0.193 0.000 1.050 142 V CA 2.329 64.716 62.300 0.145 0.000 1.010 142 V CB -1.800 30.100 31.823 0.128 0.000 0.637 142 V HN 0.248 nan 8.190 nan 0.000 0.444 143 P HA -0.181 nan 4.420 nan 0.000 0.219 143 P C 1.433 178.875 177.300 0.236 0.000 1.150 143 P CA 1.509 64.691 63.100 0.136 0.000 0.814 143 P CB -0.177 31.564 31.700 0.068 0.000 0.787 144 W N 1.313 122.702 121.300 0.149 0.000 2.342 144 W HA -0.162 4.505 4.660 0.012 0.000 0.297 144 W C 2.420 179.074 176.519 0.224 0.000 1.213 144 W CA 1.627 59.090 57.345 0.195 0.000 1.251 144 W CB -1.187 28.458 29.460 0.310 0.000 1.136 144 W HN 0.106 nan 8.180 nan 0.000 0.526 145 H N -1.604 117.476 119.070 0.016 0.000 2.363 145 H HA -0.122 4.441 4.556 0.012 0.000 0.301 145 H C 2.197 177.474 175.328 -0.084 0.000 1.074 145 H CA 1.800 57.766 56.048 -0.137 0.000 1.354 145 H CB -0.400 29.374 29.762 0.019 0.000 1.397 145 H HN -0.012 nan 8.280 nan 0.000 0.516 146 V N 1.318 121.309 119.914 0.127 0.000 2.295 146 V HA -0.191 3.937 4.120 0.012 0.000 0.246 146 V C 2.649 178.733 176.094 -0.016 0.000 1.049 146 V CA 1.733 64.059 62.300 0.043 0.000 1.024 146 V CB -0.409 31.393 31.823 -0.036 0.000 0.648 146 V HN 0.391 nan 8.190 nan 0.000 0.447 147 V N -3.098 116.827 119.914 0.020 0.000 3.573 147 V HA 0.127 4.254 4.120 0.012 0.000 0.270 147 V C 1.712 177.844 176.094 0.063 0.000 1.221 147 V CA 1.345 63.667 62.300 0.037 0.000 1.163 147 V CB 0.014 31.962 31.823 0.208 0.000 0.847 147 V HN 0.400 nan 8.190 nan 0.000 0.468 148 S N 0.709 116.397 115.700 -0.020 0.000 2.593 148 S HA 0.468 4.946 4.470 0.012 0.000 0.217 148 S C 1.559 176.182 174.600 0.038 0.000 0.966 148 S CA 0.843 59.036 58.200 -0.011 0.000 0.914 148 S CB 0.417 63.392 63.200 -0.375 0.000 0.776 148 S HN 1.246 nan 8.310 nan 0.000 0.523 149 G N 0.628 109.405 108.800 -0.038 0.000 2.227 149 G HA2 -0.144 3.823 3.960 0.012 0.000 0.168 149 G HA3 -0.144 3.823 3.960 0.012 0.000 0.168 149 G C -0.103 174.765 174.900 -0.053 0.000 1.006 149 G CA -0.581 44.497 45.100 -0.037 0.000 0.684 149 G HN 0.318 nan 8.290 nan 0.000 0.489 150 L N 2.840 124.014 121.223 -0.082 0.000 2.480 150 L HA 0.555 4.902 4.340 0.012 0.000 0.243 150 L C 0.268 177.288 176.870 0.251 0.000 1.315 150 L CA -0.355 54.414 54.840 -0.118 0.000 1.231 150 L CB -1.140 40.752 42.059 -0.279 0.000 1.444 150 L HN 0.594 nan 8.230 nan 0.000 0.409 151 N N -0.418 118.441 118.700 0.265 0.000 2.591 151 N HA 0.858 5.605 4.740 0.012 0.000 0.263 151 N C -0.436 174.989 175.510 -0.140 0.000 1.308 151 N CA -0.386 52.743 53.050 0.131 0.000 0.837 151 N CB 1.518 40.014 38.487 0.016 0.000 1.548 151 N HN 0.076 nan 8.380 nan 0.000 0.493 152 G N -0.795 107.511 108.800 -0.823 0.000 2.793 152 G HA2 0.869 4.836 3.960 0.012 0.000 0.248 152 G HA3 0.869 4.836 3.960 0.012 0.000 0.248 152 G C -1.766 172.591 174.900 -0.905 0.000 1.198 152 G CA -0.273 44.355 45.100 -0.787 0.000 0.865 152 G HN 1.052 nan 8.290 nan 0.000 0.534 153 A N -0.983 121.421 122.820 -0.693 0.000 2.609 153 A HA 0.820 5.147 4.320 0.012 0.000 0.291 153 A C -1.072 176.474 177.584 -0.064 0.000 1.096 153 A CA -0.163 51.665 52.037 -0.349 0.000 0.684 153 A CB 1.261 20.017 19.000 -0.407 0.000 1.282 153 A HN 1.904 nan 8.150 nan 0.000 0.412 154 I N -1.747 118.870 120.570 0.077 0.000 2.892 154 I HA 0.858 5.035 4.170 0.012 0.000 0.306 154 I C -0.677 175.467 176.117 0.045 0.000 1.078 154 I CA -1.087 60.255 61.300 0.071 0.000 1.032 154 I CB 2.205 40.317 38.000 0.186 0.000 1.229 154 I HN 0.768 nan 8.210 nan 0.000 0.435 155 M N 4.990 124.586 119.600 -0.007 0.000 2.253 155 M HA 0.555 5.043 4.480 0.012 0.000 0.314 155 M C -1.820 174.518 176.300 0.063 0.000 1.019 155 M CA -0.717 54.603 55.300 0.033 0.000 0.932 155 M CB 1.794 34.369 32.600 -0.040 0.000 1.606 155 M HN 0.549 nan 8.290 nan 0.000 0.430 156 V N 6.813 126.829 119.914 0.170 0.000 2.294 156 V HA 0.324 4.452 4.120 0.012 0.000 0.272 156 V C 0.010 176.230 176.094 0.210 0.000 1.027 156 V CA -0.571 61.815 62.300 0.143 0.000 0.823 156 V CB 0.622 32.559 31.823 0.189 0.000 1.030 156 V HN 0.827 nan 8.190 nan 0.000 0.457 157 L N 7.130 128.368 121.223 0.025 0.000 2.417 157 L HA 0.341 4.688 4.340 0.012 0.000 0.268 157 L C -2.040 174.907 176.870 0.129 0.000 1.158 157 L CA -1.567 53.280 54.840 0.012 0.000 0.819 157 L CB 1.079 43.003 42.059 -0.225 0.000 1.112 157 L HN 0.368 nan 8.230 nan 0.000 0.458 158 P HA 0.063 nan 4.420 nan 0.000 0.269 158 P C 0.029 177.457 177.300 0.212 0.000 1.215 158 P CA -0.133 63.054 63.100 0.146 0.000 0.780 158 P CB 0.475 32.230 31.700 0.091 0.000 0.898 159 R N 1.456 122.056 120.500 0.166 0.000 2.127 159 R HA -0.131 4.216 4.340 0.012 0.000 0.238 159 R C 0.931 177.261 176.300 0.050 0.000 1.134 159 R CA 1.166 57.326 56.100 0.100 0.000 0.975 159 R CB -0.217 30.101 30.300 0.030 0.000 0.865 159 R HN 0.519 nan 8.270 nan 0.000 0.447 160 E N 0.240 120.492 120.200 0.087 0.000 2.437 160 E HA 0.132 4.490 4.350 0.012 0.000 0.189 160 E C 0.792 177.438 176.600 0.076 0.000 1.054 160 E CA 0.310 56.771 56.400 0.102 0.000 0.874 160 E CB 0.185 29.988 29.700 0.171 0.000 1.011 160 E HN 0.431 nan 8.360 nan 0.000 0.474 161 G N 0.773 109.599 108.800 0.044 0.000 2.750 161 G HA2 -0.293 3.674 3.960 0.012 0.000 0.228 161 G HA3 -0.293 3.674 3.960 0.012 0.000 0.228 161 G C -0.250 174.530 174.900 -0.200 0.000 1.367 161 G CA -0.424 44.630 45.100 -0.077 0.000 0.871 161 G HN 0.200 nan 8.290 nan 0.000 0.560 162 L N 0.493 121.513 121.223 -0.337 0.000 2.395 162 L HA 0.632 4.979 4.340 0.012 0.000 0.269 162 L C 0.637 177.224 176.870 -0.472 0.000 1.133 162 L CA -0.428 54.169 54.840 -0.404 0.000 0.812 162 L CB 1.041 42.856 42.059 -0.406 0.000 1.125 162 L HN 0.689 nan 8.230 nan 0.000 0.452 163 H N -1.136 117.867 119.070 -0.112 0.000 2.928 163 H HA 0.278 4.841 4.556 0.012 0.000 0.371 163 H C -0.835 174.454 175.328 -0.065 0.000 1.186 163 H CA -0.923 55.068 56.048 -0.096 0.000 1.134 163 H CB 1.463 31.192 29.762 -0.056 0.000 1.824 163 H HN 0.637 nan 8.280 nan 0.000 0.554 164 D N -0.052 120.298 120.400 -0.082 0.000 2.414 164 D HA 0.097 4.744 4.640 0.012 0.000 0.259 164 D C 1.576 177.882 176.300 0.010 0.000 1.269 164 D CA -0.210 53.691 54.000 -0.165 0.000 1.028 164 D CB 0.053 40.669 40.800 -0.307 0.000 1.093 164 D HN 0.651 nan 8.370 nan 0.000 0.545 165 G N -1.290 107.518 108.800 0.014 0.000 2.509 165 G HA2 -0.209 3.759 3.960 0.012 0.000 0.218 165 G HA3 -0.209 3.759 3.960 0.012 0.000 0.218 165 G C 1.153 176.068 174.900 0.024 0.000 1.124 165 G CA 0.213 45.333 45.100 0.035 0.000 0.776 165 G HN 0.453 nan 8.290 nan 0.000 0.547 166 K N -0.483 119.926 120.400 0.015 0.000 2.399 166 K HA 0.305 4.633 4.320 0.012 0.000 0.204 166 K C 1.397 177.994 176.600 -0.005 0.000 1.023 166 K CA 0.330 56.620 56.287 0.005 0.000 1.127 166 K CB 0.483 32.986 32.500 0.006 0.000 0.856 166 K HN 0.238 nan 8.250 nan 0.000 0.514 167 G N 1.946 110.745 108.800 -0.002 0.000 2.157 167 G HA2 -0.223 3.745 3.960 0.012 0.000 0.248 167 G HA3 -0.223 3.745 3.960 0.012 0.000 0.248 167 G C -0.272 174.671 174.900 0.072 0.000 0.979 167 G CA -0.046 45.025 45.100 -0.050 0.000 0.650 167 G HN 0.102 nan 8.290 nan 0.000 0.529 168 K N 0.814 121.270 120.400 0.093 0.000 2.218 168 K HA 0.679 5.007 4.320 0.012 0.000 0.276 168 K C 0.734 177.386 176.600 0.087 0.000 1.022 168 K CA 0.136 56.480 56.287 0.095 0.000 0.946 168 K CB 1.148 33.647 32.500 -0.002 0.000 1.000 168 K HN 0.828 nan 8.250 nan 0.000 0.468 169 A N 3.530 126.345 122.820 -0.009 0.000 2.540 169 A HA 0.197 4.524 4.320 0.012 0.000 0.239 169 A C -0.093 177.290 177.584 -0.334 0.000 1.061 169 A CA -0.040 51.794 52.037 -0.338 0.000 0.758 169 A CB -0.207 18.640 19.000 -0.254 0.000 0.991 169 A HN 0.639 nan 8.150 nan 0.000 0.502 170 L N 2.975 123.935 121.223 -0.438 0.000 2.342 170 L HA 0.382 4.729 4.340 0.012 0.000 0.276 170 L C -0.381 176.374 176.870 -0.192 0.000 0.997 170 L CA -0.208 54.345 54.840 -0.478 0.000 0.838 170 L CB 1.932 43.481 42.059 -0.851 0.000 1.224 170 L HN 0.705 nan 8.230 nan 0.000 0.416 171 T N 1.756 116.318 114.554 0.013 0.000 2.791 171 T HA 0.421 4.779 4.350 0.012 0.000 0.288 171 T C -0.520 174.316 174.700 0.226 0.000 0.999 171 T CA -0.467 61.638 62.100 0.008 0.000 0.952 171 T CB 0.518 69.331 68.868 -0.091 0.000 0.938 171 T HN 0.286 nan 8.240 nan 0.000 0.444 172 Y N 0.784 121.227 120.300 0.238 0.000 2.304 172 Y HA 0.478 5.034 4.550 0.010 0.000 0.327 172 Y C 0.772 176.671 175.900 -0.002 0.000 1.209 172 Y CA -1.078 57.055 58.100 0.054 0.000 1.299 172 Y CB 0.520 38.958 38.460 -0.038 0.000 1.249 172 Y HN 0.421 nan 8.280 nan 0.000 0.519 173 D N 1.057 121.537 120.400 0.132 0.000 2.213 173 D HA -0.021 4.626 4.640 0.012 0.000 0.205 173 D C 0.124 176.490 176.300 0.111 0.000 0.961 173 D CA 1.122 55.168 54.000 0.076 0.000 0.853 173 D CB 0.294 41.123 40.800 0.048 0.000 0.967 173 D HN 0.747 nan 8.370 nan 0.000 0.496 174 K N -0.264 120.224 120.400 0.147 0.000 2.533 174 K HA 0.594 4.922 4.320 0.012 0.000 0.272 174 K C -1.439 175.134 176.600 -0.045 0.000 0.985 174 K CA -0.842 55.478 56.287 0.055 0.000 0.876 174 K CB 2.522 34.981 32.500 -0.069 0.000 1.452 174 K HN -0.073 nan 8.250 nan 0.000 0.439 175 I N 1.147 121.592 120.570 -0.210 0.000 2.619 175 I HA 0.492 4.670 4.170 0.012 0.000 0.292 175 I C -1.944 173.955 176.117 -0.364 0.000 1.100 175 I CA -0.852 60.269 61.300 -0.298 0.000 1.043 175 I CB 1.679 39.481 38.000 -0.331 0.000 1.239 175 I HN 0.717 nan 8.210 nan 0.000 0.420 176 Y N 5.930 126.197 120.300 -0.054 0.000 2.536 176 Y HA 0.443 5.000 4.550 0.011 0.000 0.347 176 Y C -1.177 174.712 175.900 -0.018 0.000 1.000 176 Y CA -0.557 57.491 58.100 -0.087 0.000 1.051 176 Y CB 1.853 40.215 38.460 -0.164 0.000 1.259 176 Y HN 0.425 nan 8.280 nan 0.000 0.468 177 Y N 2.332 122.633 120.300 0.001 0.000 2.345 177 Y HA 0.663 5.221 4.550 0.012 0.000 0.331 177 Y C -1.524 174.289 175.900 -0.145 0.000 0.959 177 Y CA -1.870 56.191 58.100 -0.064 0.000 1.204 177 Y CB 0.787 39.218 38.460 -0.049 0.000 1.135 177 Y HN 0.345 nan 8.280 nan 0.000 0.477 178 V N 6.595 126.280 119.914 -0.380 0.000 2.333 178 V HA 0.560 4.687 4.120 0.012 0.000 0.274 178 V C 0.580 176.133 176.094 -0.901 0.000 1.028 178 V CA -0.379 61.501 62.300 -0.701 0.000 0.851 178 V CB 0.966 32.359 31.823 -0.717 0.000 1.000 178 V HN 0.986 nan 8.190 nan 0.000 0.456 179 G N 3.533 111.781 108.800 -0.920 0.000 2.332 179 G HA2 0.556 4.524 3.960 0.012 0.000 0.310 179 G HA3 0.556 4.524 3.960 0.012 0.000 0.310 179 G C -0.616 174.123 174.900 -0.268 0.000 1.123 179 G CA -0.331 44.419 45.100 -0.582 0.000 0.873 179 G HN 0.699 nan 8.290 nan 0.000 0.460 180 E N 1.096 121.231 120.200 -0.109 0.000 2.166 180 E HA 0.440 4.797 4.350 0.012 0.000 0.275 180 E C -0.888 175.697 176.600 -0.024 0.000 0.941 180 E CA -0.714 55.756 56.400 0.117 0.000 0.784 180 E CB 1.412 31.330 29.700 0.363 0.000 1.115 180 E HN 0.331 nan 8.360 nan 0.000 0.399 181 Q N 3.559 123.293 119.800 -0.110 0.000 2.321 181 Q HA 0.197 4.545 4.340 0.012 0.000 0.270 181 Q C -1.732 174.030 176.000 -0.396 0.000 1.032 181 Q CA -0.825 54.780 55.803 -0.330 0.000 0.784 181 Q CB 1.305 29.698 28.738 -0.575 0.000 1.264 181 Q HN 0.551 nan 8.270 nan 0.000 0.448 182 D N 3.411 123.608 120.400 -0.338 0.000 2.295 182 D HA 0.248 4.895 4.640 0.012 0.000 0.248 182 D C -0.809 175.221 176.300 -0.451 0.000 1.154 182 D CA -0.083 53.728 54.000 -0.314 0.000 0.857 182 D CB 0.357 41.072 40.800 -0.140 0.000 1.117 182 D HN 0.224 nan 8.370 nan 0.000 0.468 183 F N 1.152 120.938 119.950 -0.274 0.000 2.492 183 F HA 0.362 4.897 4.527 0.014 0.000 0.327 183 F C -0.423 175.130 175.800 -0.412 0.000 1.079 183 F CA -1.017 56.869 58.000 -0.190 0.000 0.967 183 F CB 1.551 40.461 39.000 -0.149 0.000 1.169 183 F HN 0.190 nan 8.300 nan 0.000 0.472 184 Y N 1.745 122.228 120.300 0.305 0.000 2.749 184 Y HA 0.510 5.067 4.550 0.012 0.000 0.343 184 Y C -0.685 175.342 175.900 0.213 0.000 1.015 184 Y CA -1.000 57.233 58.100 0.221 0.000 1.270 184 Y CB 1.050 39.608 38.460 0.163 0.000 1.097 184 Y HN 0.146 nan 8.280 nan 0.000 0.571 185 V N 4.955 125.044 119.914 0.292 0.000 2.370 185 V HA 0.382 4.510 4.120 0.012 0.000 0.279 185 V C -2.147 174.169 176.094 0.369 0.000 1.029 185 V CA -2.356 60.096 62.300 0.252 0.000 0.870 185 V CB 1.269 33.098 31.823 0.011 0.000 0.984 185 V HN 0.432 nan 8.190 nan 0.000 0.451 186 P HA 0.283 nan 4.420 nan 0.000 0.269 186 P C -0.450 177.027 177.300 0.294 0.000 1.215 186 P CA -0.094 63.190 63.100 0.306 0.000 0.780 186 P CB 0.575 32.483 31.700 0.347 0.000 0.898 187 R N 1.111 121.712 120.500 0.169 0.000 2.750 187 R HA 0.343 4.691 4.340 0.012 0.000 0.281 187 R C -0.300 176.019 176.300 0.033 0.000 0.972 187 R CA -0.880 55.255 56.100 0.058 0.000 0.912 187 R CB 1.338 31.607 30.300 -0.053 0.000 1.187 187 R HN 0.507 nan 8.270 nan 0.000 0.464 188 D N -0.035 120.361 120.400 -0.006 0.000 2.414 188 D HA -0.074 4.574 4.640 0.012 0.000 0.251 188 D C 0.859 177.147 176.300 -0.020 0.000 1.252 188 D CA -0.461 53.533 54.000 -0.010 0.000 0.999 188 D CB 0.490 41.274 40.800 -0.026 0.000 1.093 188 D HN 0.660 nan 8.370 nan 0.000 0.515 189 E N -0.430 119.761 120.200 -0.015 0.000 2.267 189 E HA -0.258 4.099 4.350 0.012 0.000 0.197 189 E C 0.618 177.201 176.600 -0.029 0.000 0.998 189 E CA 0.888 57.278 56.400 -0.017 0.000 0.830 189 E CB -0.419 29.274 29.700 -0.011 0.000 0.751 189 E HN 0.319 nan 8.360 nan 0.000 0.491 190 N N 0.475 119.152 118.700 -0.037 0.000 2.461 190 N HA 0.042 4.790 4.740 0.012 0.000 0.188 190 N C 1.081 176.549 175.510 -0.069 0.000 1.134 190 N CA 0.989 54.012 53.050 -0.046 0.000 0.878 190 N CB 0.936 39.397 38.487 -0.043 0.000 0.972 190 N HN 0.467 nan 8.380 nan 0.000 0.456 191 G N 0.385 109.134 108.800 -0.085 0.000 2.157 191 G HA2 -0.271 3.696 3.960 0.012 0.000 0.248 191 G HA3 -0.271 3.696 3.960 0.012 0.000 0.248 191 G C -0.060 174.704 174.900 -0.227 0.000 0.979 191 G CA -0.050 44.967 45.100 -0.139 0.000 0.650 191 G HN 0.216 nan 8.290 nan 0.000 0.529 192 K N 0.280 120.578 120.400 -0.170 0.000 2.201 192 K HA 0.588 4.915 4.320 0.012 0.000 0.278 192 K C 0.325 176.837 176.600 -0.146 0.000 1.027 192 K CA -0.649 55.533 56.287 -0.175 0.000 0.909 192 K CB 0.252 32.704 32.500 -0.080 0.000 1.062 192 K HN 0.287 nan 8.250 nan 0.000 0.465 193 Y N 1.863 122.167 120.300 0.008 0.000 2.712 193 Y HA -0.061 4.496 4.550 0.012 0.000 0.333 193 Y C 0.797 176.680 175.900 -0.029 0.000 1.225 193 Y CA 0.309 58.420 58.100 0.019 0.000 1.499 193 Y CB 0.486 38.970 38.460 0.041 0.000 1.288 193 Y HN 0.244 nan 8.280 nan 0.000 0.575 194 K N 3.928 124.406 120.400 0.130 0.000 2.174 194 K HA 0.334 4.661 4.320 0.012 0.000 0.275 194 K C -0.601 175.886 176.600 -0.189 0.000 1.015 194 K CA -0.820 55.396 56.287 -0.119 0.000 0.933 194 K CB 0.979 33.322 32.500 -0.261 0.000 1.025 194 K HN 0.484 nan 8.250 nan 0.000 0.463 195 K N 2.200 122.425 120.400 -0.292 0.000 2.164 195 K HA 0.343 4.671 4.320 0.012 0.000 0.258 195 K C -1.152 175.233 176.600 -0.358 0.000 0.951 195 K CA -0.709 55.465 56.287 -0.188 0.000 0.844 195 K CB 1.136 33.591 32.500 -0.074 0.000 1.099 195 K HN 0.394 nan 8.250 nan 0.000 0.435 196 Y N 0.254 120.657 120.300 0.172 0.000 2.446 196 Y HA 0.130 4.688 4.550 0.012 0.000 0.345 196 Y C 1.364 177.406 175.900 0.236 0.000 0.984 196 Y CA -0.716 57.487 58.100 0.170 0.000 1.058 196 Y CB 1.838 40.382 38.460 0.140 0.000 1.220 196 Y HN 0.696 nan 8.280 nan 0.000 0.455 197 E N 1.771 122.126 120.200 0.259 0.000 2.047 197 E HA 0.023 4.381 4.350 0.012 0.000 0.191 197 E C -0.015 176.671 176.600 0.143 0.000 0.987 197 E CA 0.826 57.338 56.400 0.185 0.000 0.799 197 E CB 0.201 29.966 29.700 0.109 0.000 0.752 197 E HN 0.663 nan 8.360 nan 0.000 0.449 198 A N -0.002 122.827 122.820 0.016 0.000 2.356 198 A HA 0.418 4.746 4.320 0.012 0.000 0.323 198 A C -2.235 175.107 177.584 -0.404 0.000 1.119 198 A CA -1.403 50.542 52.037 -0.153 0.000 0.790 198 A CB 1.054 20.028 19.000 -0.044 0.000 1.273 198 A HN -0.097 nan 8.150 nan 0.000 0.452 199 P HA -0.085 nan 4.420 nan 0.000 0.218 199 P C 1.562 178.869 177.300 0.011 0.000 1.148 199 P CA 1.906 64.807 63.100 -0.331 0.000 0.822 199 P CB 0.218 31.872 31.700 -0.076 0.000 0.784 200 G N -0.194 108.605 108.800 -0.003 0.000 2.443 200 G HA2 -0.202 3.765 3.960 0.012 0.000 0.219 200 G HA3 -0.202 3.765 3.960 0.012 0.000 0.219 200 G C 1.108 175.963 174.900 -0.075 0.000 1.131 200 G CA 0.543 45.630 45.100 -0.022 0.000 0.775 200 G HN 0.179 nan 8.290 nan 0.000 0.547 201 D N 1.019 121.371 120.400 -0.079 0.000 2.218 201 D HA -0.011 4.636 4.640 0.012 0.000 0.204 201 D C 2.560 178.654 176.300 -0.343 0.000 0.976 201 D CA 1.069 55.032 54.000 -0.063 0.000 0.853 201 D CB -0.090 40.780 40.800 0.117 0.000 0.939 201 D HN 0.373 nan 8.370 nan 0.000 0.481 202 A N -0.420 122.062 122.820 -0.562 0.000 2.132 202 A HA -0.039 4.288 4.320 0.012 0.000 0.213 202 A C 1.913 179.237 177.584 -0.433 0.000 1.154 202 A CA 0.058 51.494 52.037 -1.003 0.000 0.753 202 A CB -0.530 18.075 19.000 -0.658 0.000 0.826 202 A HN 0.253 nan 8.150 nan 0.000 0.469 203 Y N 1.032 121.071 120.300 -0.436 0.000 2.070 203 Y HA -0.297 4.260 4.550 0.012 0.000 0.280 203 Y C 2.371 178.005 175.900 -0.443 0.000 1.148 203 Y CA 2.543 60.257 58.100 -0.644 0.000 1.125 203 Y CB -0.236 37.701 38.460 -0.872 0.000 0.975 203 Y HN 0.481 nan 8.280 nan 0.000 0.492 204 E N -0.127 119.857 120.200 -0.361 0.000 2.058 204 E HA -0.283 4.074 4.350 0.012 0.000 0.194 204 E C 1.710 178.139 176.600 -0.285 0.000 0.997 204 E CA 1.875 58.077 56.400 -0.331 0.000 0.801 204 E CB -0.286 29.353 29.700 -0.102 0.000 0.746 204 E HN 0.548 nan 8.360 nan 0.000 0.450 205 D N -0.268 120.021 120.400 -0.185 0.000 2.144 205 D HA -0.115 4.533 4.640 0.012 0.000 0.199 205 D C 1.946 178.199 176.300 -0.078 0.000 0.984 205 D CA 1.625 55.583 54.000 -0.071 0.000 0.834 205 D CB -0.485 40.349 40.800 0.057 0.000 0.955 205 D HN 0.216 nan 8.370 nan 0.000 0.465 206 T N 0.284 114.745 114.554 -0.156 0.000 2.777 206 T HA -0.079 4.279 4.350 0.012 0.000 0.266 206 T C 2.252 176.872 174.700 -0.134 0.000 1.040 206 T CA 0.641 62.706 62.100 -0.058 0.000 1.141 206 T CB -0.304 68.587 68.868 0.038 0.000 0.868 206 T HN -0.028 nan 8.240 nan 0.000 0.444 207 V N 1.717 121.414 119.914 -0.361 0.000 2.332 207 V HA -0.214 3.913 4.120 0.012 0.000 0.248 207 V C 2.486 178.468 176.094 -0.188 0.000 1.055 207 V CA 1.821 63.918 62.300 -0.338 0.000 1.038 207 V CB -0.551 30.952 31.823 -0.533 0.000 0.651 207 V HN 0.459 nan 8.190 nan 0.000 0.450 208 K N -0.073 120.240 120.400 -0.146 0.000 2.097 208 K HA -0.151 4.177 4.320 0.012 0.000 0.206 208 K C 1.964 178.554 176.600 -0.017 0.000 1.049 208 K CA 1.633 57.878 56.287 -0.070 0.000 0.933 208 K CB -0.130 32.343 32.500 -0.046 0.000 0.717 208 K HN 0.351 nan 8.250 nan 0.000 0.442 209 V N 1.327 121.255 119.914 0.024 0.000 2.358 209 V HA -0.240 3.887 4.120 0.012 0.000 0.246 209 V C 2.333 178.483 176.094 0.094 0.000 1.047 209 V CA 1.835 64.205 62.300 0.116 0.000 1.035 209 V CB -0.421 31.535 31.823 0.223 0.000 0.658 209 V HN 0.367 nan 8.190 nan 0.000 0.452 210 M N -0.353 119.196 119.600 -0.085 0.000 2.108 210 M HA -0.209 4.278 4.480 0.012 0.000 0.261 210 M C 2.349 178.518 176.300 -0.219 0.000 1.066 210 M CA 1.892 56.937 55.300 -0.425 0.000 1.107 210 M CB -0.513 31.824 32.600 -0.438 0.000 1.356 210 M HN 0.183 nan 8.290 nan 0.000 0.406 211 R N -0.180 120.253 120.500 -0.112 0.000 2.237 211 R HA -0.079 4.268 4.340 0.012 0.000 0.219 211 R C 2.176 178.468 176.300 -0.014 0.000 1.080 211 R CA 1.622 57.685 56.100 -0.062 0.000 0.995 211 R CB -0.670 29.597 30.300 -0.054 0.000 0.875 211 R HN 0.541 nan 8.270 nan 0.000 0.462 212 T N -1.404 113.162 114.554 0.021 0.000 3.072 212 T HA 0.013 4.371 4.350 0.012 0.000 0.266 212 T C 1.165 175.913 174.700 0.081 0.000 1.127 212 T CA 0.384 62.519 62.100 0.057 0.000 1.107 212 T CB -0.211 68.709 68.868 0.087 0.000 0.910 212 T HN 0.305 nan 8.240 nan 0.000 0.513 213 L N 0.186 121.462 121.223 0.087 0.000 4.179 213 L HA -0.146 4.201 4.340 0.012 0.000 0.418 213 L C -0.426 176.578 176.870 0.223 0.000 1.168 213 L CA 0.725 55.645 54.840 0.133 0.000 0.972 213 L CB -2.841 39.263 42.059 0.076 0.000 2.005 213 L HN 0.391 nan 8.230 nan 0.000 0.935 214 T N 0.714 115.429 114.554 0.268 0.000 2.977 214 T HA 0.422 4.779 4.350 0.012 0.000 0.346 214 T C -2.103 172.693 174.700 0.160 0.000 1.140 214 T CA -1.046 61.163 62.100 0.182 0.000 1.040 214 T CB 1.629 70.562 68.868 0.107 0.000 1.046 214 T HN -0.011 nan 8.240 nan 0.000 0.494 215 P HA 0.120 nan 4.420 nan 0.000 0.271 215 P C 1.100 178.295 177.300 -0.174 0.000 1.218 215 P CA -0.227 62.583 63.100 -0.483 0.000 0.780 215 P CB 0.782 32.158 31.700 -0.542 0.000 0.901 216 T N -1.331 113.163 114.554 -0.101 0.000 3.043 216 T HA 0.007 4.365 4.350 0.012 0.000 0.263 216 T C 0.237 174.805 174.700 -0.220 0.000 1.094 216 T CA 0.888 62.986 62.100 -0.003 0.000 1.127 216 T CB -0.513 68.502 68.868 0.246 0.000 0.905 216 T HN 0.521 nan 8.240 nan 0.000 0.490 217 H N -0.920 118.092 119.070 -0.096 0.000 2.974 217 H HA 0.685 5.248 4.556 0.012 0.000 0.366 217 H C -1.588 173.682 175.328 -0.097 0.000 1.155 217 H CA -0.798 55.211 56.048 -0.065 0.000 1.186 217 H CB 2.309 32.069 29.762 -0.003 0.000 1.799 217 H HN 0.017 nan 8.280 nan 0.000 0.541 218 V N 3.490 123.393 119.914 -0.019 0.000 2.488 218 V HA 0.481 4.609 4.120 0.012 0.000 0.293 218 V C -0.643 175.351 176.094 -0.167 0.000 1.027 218 V CA -0.748 61.486 62.300 -0.109 0.000 0.862 218 V CB 1.391 33.128 31.823 -0.143 0.000 1.008 218 V HN 0.656 nan 8.190 nan 0.000 0.428 219 V N 1.325 121.161 119.914 -0.130 0.000 3.040 219 V HA 0.781 4.909 4.120 0.012 0.000 0.312 219 V C -1.112 174.938 176.094 -0.072 0.000 1.115 219 V CA -0.823 61.386 62.300 -0.152 0.000 0.998 219 V CB 2.416 34.253 31.823 0.024 0.000 1.042 219 V HN 0.406 nan 8.190 nan 0.000 0.433 220 F N 1.357 121.266 119.950 -0.069 0.000 2.422 220 F HA 0.557 5.092 4.527 0.013 0.000 0.333 220 F C 1.332 177.053 175.800 -0.132 0.000 1.095 220 F CA -0.813 57.112 58.000 -0.125 0.000 1.038 220 F CB 0.594 39.525 39.000 -0.115 0.000 1.156 220 F HN 0.934 nan 8.300 nan 0.000 0.483 221 N N 1.327 120.033 118.700 0.010 0.000 2.710 221 N HA -0.256 4.492 4.740 0.012 0.000 0.249 221 N C 1.011 176.523 175.510 0.003 0.000 1.059 221 N CA 0.687 53.705 53.050 -0.053 0.000 0.720 221 N CB -0.661 37.775 38.487 -0.084 0.000 0.983 221 N HN 1.154 nan 8.380 nan 0.000 0.544 222 G N -2.187 106.639 108.800 0.044 0.000 2.176 222 G HA2 -0.036 3.931 3.960 0.012 0.000 0.253 222 G HA3 -0.036 3.931 3.960 0.012 0.000 0.253 222 G C -0.047 174.912 174.900 0.099 0.000 0.979 222 G CA 0.559 45.724 45.100 0.109 0.000 0.641 222 G HN 1.294 nan 8.290 nan 0.000 0.530 223 A N -1.196 121.652 122.820 0.045 0.000 2.605 223 A HA 0.755 5.083 4.320 0.012 0.000 0.294 223 A C -0.141 177.431 177.584 -0.020 0.000 1.062 223 A CA 0.091 52.124 52.037 -0.006 0.000 0.682 223 A CB 1.117 20.093 19.000 -0.039 0.000 1.278 223 A HN 1.473 nan 8.150 nan 0.000 0.410 224 V N 1.637 121.534 119.914 -0.027 0.000 2.584 224 V HA 0.354 4.482 4.120 0.012 0.000 0.303 224 V C 1.712 177.771 176.094 -0.058 0.000 1.035 224 V CA 2.119 64.389 62.300 -0.050 0.000 1.172 224 V CB 0.274 32.081 31.823 -0.027 0.000 0.896 224 V HN 2.481 nan 8.190 nan 0.000 0.486 225 G N 3.934 112.685 108.800 -0.083 0.000 2.168 225 G HA2 -0.256 3.711 3.960 0.012 0.000 0.263 225 G HA3 -0.256 3.711 3.960 0.012 0.000 0.263 225 G C 0.980 175.837 174.900 -0.071 0.000 0.977 225 G CA 0.501 45.547 45.100 -0.090 0.000 0.659 225 G HN 1.438 nan 8.290 nan 0.000 0.533 226 A N -0.600 122.190 122.820 -0.050 0.000 2.019 226 A HA 0.327 4.654 4.320 0.012 0.000 0.219 226 A C 1.833 179.381 177.584 -0.060 0.000 1.164 226 A CA 1.588 53.602 52.037 -0.039 0.000 0.644 226 A CB -0.115 18.872 19.000 -0.021 0.000 0.805 226 A HN 0.944 nan 8.150 nan 0.000 0.449 227 L N 0.816 121.993 121.223 -0.078 0.000 3.094 227 L HA 0.211 4.559 4.340 0.012 0.000 0.254 227 L C 0.373 177.149 176.870 -0.157 0.000 1.298 227 L CA -0.040 54.718 54.840 -0.138 0.000 1.050 227 L CB -0.042 41.913 42.059 -0.173 0.000 1.420 227 L HN 0.436 nan 8.230 nan 0.000 0.548 228 T N -4.342 110.133 114.554 -0.132 0.000 2.888 228 T HA 0.809 5.166 4.350 0.012 0.000 0.288 228 T C 0.678 175.377 174.700 -0.002 0.000 1.063 228 T CA 0.058 62.083 62.100 -0.125 0.000 1.010 228 T CB 2.526 71.224 68.868 -0.283 0.000 1.214 228 T HN 0.295 nan 8.240 nan 0.000 0.533 229 G N 1.404 110.261 108.800 0.096 0.000 2.583 229 G HA2 -0.319 3.649 3.960 0.012 0.000 0.292 229 G HA3 -0.319 3.649 3.960 0.012 0.000 0.292 229 G C 0.444 175.377 174.900 0.054 0.000 1.203 229 G CA 0.801 45.947 45.100 0.077 0.000 0.987 229 G HN 0.834 nan 8.290 nan 0.000 0.554 230 D N 0.824 121.247 120.400 0.038 0.000 2.265 230 D HA 0.005 4.653 4.640 0.012 0.000 0.208 230 D C 2.122 178.444 176.300 0.037 0.000 0.977 230 D CA 1.381 55.403 54.000 0.038 0.000 0.871 230 D CB -0.025 40.795 40.800 0.033 0.000 0.925 230 D HN 0.512 nan 8.370 nan 0.000 0.485 231 K N -0.036 120.375 120.400 0.018 0.000 2.437 231 K HA 0.352 4.679 4.320 0.012 0.000 0.205 231 K C 0.171 176.730 176.600 -0.068 0.000 1.026 231 K CA -0.315 55.973 56.287 0.002 0.000 1.153 231 K CB 1.080 33.578 32.500 -0.004 0.000 0.863 231 K HN -0.024 nan 8.250 nan 0.000 0.502 232 A N 1.332 124.121 122.820 -0.052 0.000 2.483 232 A HA 0.159 4.486 4.320 0.012 0.000 0.238 232 A C 0.370 177.805 177.584 -0.249 0.000 1.070 232 A CA -0.045 51.921 52.037 -0.119 0.000 0.770 232 A CB 0.091 19.098 19.000 0.010 0.000 1.008 232 A HN 0.232 nan 8.150 nan 0.000 0.497 233 M N 1.245 120.498 119.600 -0.579 0.000 2.198 233 M HA 0.342 4.829 4.480 0.012 0.000 0.315 233 M C 0.748 176.810 176.300 -0.397 0.000 1.134 233 M CA 0.573 55.339 55.300 -0.890 0.000 1.171 233 M CB 0.717 32.087 32.600 -2.051 0.000 1.413 233 M HN 0.891 nan 8.290 nan 0.000 0.467 234 T N -0.962 113.565 114.554 -0.046 0.000 2.903 234 T HA 0.925 5.283 4.350 0.012 0.000 0.299 234 T C -1.002 173.812 174.700 0.189 0.000 1.093 234 T CA -0.851 61.316 62.100 0.112 0.000 1.002 234 T CB 2.058 70.994 68.868 0.114 0.000 1.127 234 T HN 0.909 nan 8.240 nan 0.000 0.488 235 A N 0.585 123.406 122.820 0.002 0.000 2.536 235 A HA 1.008 5.335 4.320 0.012 0.000 0.293 235 A C -1.177 176.325 177.584 -0.137 0.000 1.119 235 A CA -0.666 51.304 52.037 -0.112 0.000 0.654 235 A CB 0.856 19.574 19.000 -0.470 0.000 1.291 235 A HN 1.876 nan 8.150 nan 0.000 0.439 236 A N -0.506 122.258 122.820 -0.093 0.000 2.423 236 A HA 0.716 5.044 4.320 0.012 0.000 0.304 236 A C -0.443 177.145 177.584 0.006 0.000 1.104 236 A CA -0.506 51.514 52.037 -0.029 0.000 0.757 236 A CB 0.964 19.973 19.000 0.015 0.000 1.313 236 A HN 1.629 nan 8.150 nan 0.000 0.423 237 V N 1.257 121.202 119.914 0.052 0.000 2.694 237 V HA 0.373 4.500 4.120 0.012 0.000 0.306 237 V C 1.639 177.769 176.094 0.060 0.000 1.054 237 V CA 2.162 64.515 62.300 0.088 0.000 1.161 237 V CB 0.340 32.213 31.823 0.082 0.000 0.916 237 V HN 2.152 nan 8.190 nan 0.000 0.490 238 G N 3.489 112.321 108.800 0.053 0.000 2.217 238 G HA2 -0.249 3.718 3.960 0.012 0.000 0.246 238 G HA3 -0.249 3.718 3.960 0.012 0.000 0.246 238 G C 0.208 175.128 174.900 0.032 0.000 0.990 238 G CA 0.321 45.437 45.100 0.027 0.000 0.627 238 G HN 0.749 nan 8.290 nan 0.000 0.522 239 E N 0.977 121.213 120.200 0.061 0.000 2.331 239 E HA 0.521 4.879 4.350 0.012 0.000 0.272 239 E C 0.088 176.720 176.600 0.053 0.000 1.036 239 E CA -0.479 55.959 56.400 0.063 0.000 0.864 239 E CB 0.368 30.111 29.700 0.071 0.000 1.035 239 E HN 0.314 nan 8.360 nan 0.000 0.408 240 K N 2.674 123.072 120.400 -0.004 0.000 2.240 240 K HA 0.374 4.702 4.320 0.012 0.000 0.271 240 K C -1.230 175.248 176.600 -0.204 0.000 1.018 240 K CA -0.650 55.537 56.287 -0.167 0.000 0.874 240 K CB 1.747 34.199 32.500 -0.079 0.000 1.098 240 K HN 0.191 nan 8.250 nan 0.000 0.458 241 V N 4.201 123.931 119.914 -0.307 0.000 2.588 241 V HA 0.301 4.429 4.120 0.012 0.000 0.304 241 V C -0.914 175.011 176.094 -0.281 0.000 1.042 241 V CA -1.046 61.179 62.300 -0.125 0.000 0.877 241 V CB 1.694 33.630 31.823 0.187 0.000 0.996 241 V HN 0.559 nan 8.190 nan 0.000 0.425 242 L N 6.123 127.185 121.223 -0.268 0.000 2.275 242 L HA 0.633 4.980 4.340 0.012 0.000 0.288 242 L C -0.552 176.292 176.870 -0.042 0.000 1.046 242 L CA 0.238 54.956 54.840 -0.204 0.000 0.805 242 L CB 1.022 42.772 42.059 -0.514 0.000 1.193 242 L HN 0.553 nan 8.230 nan 0.000 0.426 243 I N 5.995 126.622 120.570 0.095 0.000 2.390 243 I HA 0.317 4.495 4.170 0.012 0.000 0.283 243 I C -0.642 175.609 176.117 0.223 0.000 1.016 243 I CA -0.714 60.680 61.300 0.157 0.000 1.151 243 I CB 1.599 39.683 38.000 0.140 0.000 1.293 243 I HN 0.222 nan 8.210 nan 0.000 0.458 244 V N 5.707 125.739 119.914 0.196 0.000 2.498 244 V HA 0.272 4.400 4.120 0.012 0.000 0.279 244 V C -0.421 175.888 176.094 0.358 0.000 1.048 244 V CA -0.371 62.077 62.300 0.246 0.000 0.967 244 V CB 1.191 33.090 31.823 0.126 0.000 0.988 244 V HN 0.640 nan 8.190 nan 0.000 0.473 245 H N 2.468 121.701 119.070 0.271 0.000 2.679 245 H HA 0.679 5.243 4.556 0.013 0.000 0.360 245 H C -0.346 175.103 175.328 0.202 0.000 1.105 245 H CA -0.187 55.998 56.048 0.229 0.000 1.196 245 H CB 1.700 31.613 29.762 0.251 0.000 1.636 245 H HN 0.804 nan 8.280 nan 0.000 0.531 246 S N 4.474 120.371 115.700 0.329 0.000 2.570 246 S HA 0.464 4.941 4.470 0.012 0.000 0.286 246 S C -1.298 173.416 174.600 0.189 0.000 1.099 246 S CA -0.964 57.386 58.200 0.250 0.000 0.913 246 S CB 2.477 65.806 63.200 0.215 0.000 1.085 246 S HN 0.596 nan 8.310 nan 0.000 0.480 247 Q N 0.624 120.490 119.800 0.110 0.000 2.309 247 Q HA 0.531 4.878 4.340 0.012 0.000 0.254 247 Q C 0.051 176.054 176.000 0.005 0.000 0.938 247 Q CA -0.348 55.486 55.803 0.052 0.000 0.789 247 Q CB 1.726 30.495 28.738 0.052 0.000 1.313 247 Q HN 0.982 nan 8.270 nan 0.000 0.438 248 A N 3.244 126.043 122.820 -0.034 0.000 2.169 248 A HA -0.018 4.309 4.320 0.012 0.000 0.212 248 A C 1.157 178.691 177.584 -0.084 0.000 1.153 248 A CA 1.506 53.497 52.037 -0.075 0.000 0.756 248 A CB 0.161 19.082 19.000 -0.132 0.000 0.813 248 A HN 0.638 nan 8.150 nan 0.000 0.471 249 N N -1.850 116.823 118.700 -0.044 0.000 2.218 249 N HA 0.139 4.886 4.740 0.012 0.000 0.224 249 N C 0.119 175.639 175.510 0.016 0.000 1.248 249 N CA 0.013 53.050 53.050 -0.023 0.000 0.875 249 N CB 0.569 39.051 38.487 -0.007 0.000 1.165 249 N HN 0.328 nan 8.380 nan 0.000 0.485 250 R N 0.222 120.730 120.500 0.013 0.000 2.668 250 R HA 0.258 4.606 4.340 0.012 0.000 0.272 250 R C -1.474 174.814 176.300 -0.019 0.000 1.019 250 R CA -0.618 55.497 56.100 0.025 0.000 0.894 250 R CB 0.926 31.260 30.300 0.057 0.000 1.228 250 R HN 0.009 nan 8.270 nan 0.000 0.460 251 D N 1.216 121.600 120.400 -0.025 0.000 2.419 251 D HA 0.088 4.736 4.640 0.012 0.000 0.236 251 D C -0.128 176.080 176.300 -0.154 0.000 1.165 251 D CA 0.853 54.763 54.000 -0.150 0.000 0.882 251 D CB 1.316 42.117 40.800 0.002 0.000 1.201 251 D HN 0.434 nan 8.370 nan 0.000 0.443 252 T N -0.417 113.942 114.554 -0.326 0.000 2.864 252 T HA 0.593 4.951 4.350 0.012 0.000 0.299 252 T C -1.477 173.042 174.700 -0.301 0.000 1.166 252 T CA -1.006 60.964 62.100 -0.218 0.000 1.007 252 T CB 1.053 69.840 68.868 -0.136 0.000 1.219 252 T HN 0.515 nan 8.240 nan 0.000 0.506 253 R N 1.967 122.352 120.500 -0.191 0.000 2.734 253 R HA 0.402 4.750 4.340 0.012 0.000 0.268 253 R C -3.244 172.835 176.300 -0.368 0.000 1.785 253 R CA -1.768 54.241 56.100 -0.151 0.000 1.461 253 R CB 0.783 31.131 30.300 0.080 0.000 1.308 253 R HN 0.315 nan 8.270 nan 0.000 0.586 254 P HA 0.054 nan 4.420 nan 0.000 0.269 254 P C -1.101 175.463 177.300 -1.226 0.000 1.209 254 P CA 0.077 62.547 63.100 -1.051 0.000 0.776 254 P CB 0.467 31.421 31.700 -1.244 0.000 0.876 255 H N 1.284 119.768 119.070 -0.976 0.000 3.026 255 H HA 0.487 5.050 4.556 0.012 0.000 0.352 255 H C -1.726 173.425 175.328 -0.295 0.000 1.090 255 H CA -0.855 54.832 56.048 -0.601 0.000 1.268 255 H CB 0.726 30.386 29.762 -0.171 0.000 1.816 255 H HN 0.166 nan 8.280 nan 0.000 0.518 256 L N 6.747 127.752 121.223 -0.364 0.000 2.259 256 L HA 0.402 4.750 4.340 0.012 0.000 0.288 256 L C -0.897 175.940 176.870 -0.055 0.000 1.051 256 L CA -0.139 54.705 54.840 0.007 0.000 0.824 256 L CB -0.054 41.980 42.059 -0.041 0.000 1.206 256 L HN 0.628 nan 8.230 nan 0.000 0.429 257 I N 6.432 127.170 120.570 0.280 0.000 2.505 257 I HA 0.282 4.460 4.170 0.012 0.000 0.287 257 I C 1.384 177.604 176.117 0.172 0.000 1.104 257 I CA 0.792 62.271 61.300 0.298 0.000 1.387 257 I CB 0.212 38.372 38.000 0.267 0.000 1.404 257 I HN 0.902 nan 8.210 nan 0.000 0.528 258 G N 4.097 112.934 108.800 0.062 0.000 2.213 258 G HA2 -0.164 3.804 3.960 0.012 0.000 0.236 258 G HA3 -0.164 3.804 3.960 0.012 0.000 0.236 258 G C 0.315 175.249 174.900 0.058 0.000 0.991 258 G CA -0.202 44.882 45.100 -0.026 0.000 0.629 258 G HN 0.949 nan 8.290 nan 0.000 0.517 259 G N -1.361 107.378 108.800 -0.103 0.000 3.257 259 G HA2 0.764 4.731 3.960 0.012 0.000 0.205 259 G HA3 0.764 4.731 3.960 0.012 0.000 0.205 259 G C -0.831 173.436 174.900 -1.054 0.000 1.234 259 G CA -0.158 44.633 45.100 -0.515 0.000 0.918 259 G HN 0.630 nan 8.290 nan 0.000 0.602 260 H N -2.612 115.965 119.070 -0.821 0.000 2.960 260 H HA 0.541 5.105 4.556 0.013 0.000 0.323 260 H C -0.125 174.946 175.328 -0.427 0.000 1.326 260 H CA -0.218 55.601 56.048 -0.382 0.000 1.124 260 H CB 1.809 31.492 29.762 -0.132 0.000 1.853 260 H HN 0.785 nan 8.280 nan 0.000 0.536 261 G N 0.313 109.053 108.800 -0.099 0.000 2.504 261 G HA2 0.127 4.095 3.960 0.012 0.000 0.326 261 G HA3 0.127 4.095 3.960 0.012 0.000 0.326 261 G C -0.184 174.581 174.900 -0.224 0.000 1.073 261 G CA -0.373 44.466 45.100 -0.435 0.000 1.030 261 G HN 0.583 nan 8.290 nan 0.000 0.448 262 D N 1.279 121.659 120.400 -0.033 0.000 2.104 262 D HA -0.071 4.577 4.640 0.012 0.000 0.194 262 D C -0.066 175.826 176.300 -0.681 0.000 0.994 262 D CA 1.587 55.440 54.000 -0.244 0.000 0.830 262 D CB 0.084 40.823 40.800 -0.101 0.000 0.959 262 D HN 0.507 nan 8.370 nan 0.000 0.452 263 Y N -0.835 119.356 120.300 -0.181 0.000 2.361 263 Y HA 0.483 5.034 4.550 0.001 0.000 0.337 263 Y C -0.387 175.177 175.900 -0.561 0.000 0.965 263 Y CA -0.920 56.913 58.100 -0.444 0.000 1.091 263 Y CB 2.310 40.407 38.460 -0.606 0.000 1.182 263 Y HN -0.412 nan 8.280 nan 0.000 0.450 264 V N 2.777 122.379 119.914 -0.520 0.000 2.482 264 V HA 0.206 4.333 4.120 0.012 0.000 0.295 264 V C -0.973 174.893 176.094 -0.380 0.000 1.026 264 V CA -1.161 60.851 62.300 -0.481 0.000 0.856 264 V CB 1.425 32.869 31.823 -0.632 0.000 1.001 264 V HN 0.780 nan 8.190 nan 0.000 0.424 265 W N 4.173 125.486 121.300 0.022 0.000 2.081 265 W HA 0.321 4.988 4.660 0.011 0.000 0.433 265 W C 1.075 177.605 176.519 0.018 0.000 0.876 265 W CA -0.254 57.126 57.345 0.057 0.000 1.631 265 W CB 0.505 30.049 29.460 0.139 0.000 1.757 265 W HN 0.817 nan 8.180 nan 0.000 0.298 266 A N 1.797 124.703 122.820 0.143 0.000 2.015 266 A HA -0.177 4.150 4.320 0.012 0.000 0.219 266 A C 2.112 179.789 177.584 0.155 0.000 1.163 266 A CA 2.092 54.234 52.037 0.175 0.000 0.646 266 A CB -0.558 18.556 19.000 0.191 0.000 0.806 266 A HN 0.476 nan 8.150 nan 0.000 0.448 267 T N -4.352 110.276 114.554 0.123 0.000 3.118 267 T HA 0.341 4.698 4.350 0.012 0.000 0.260 267 T C 1.506 176.185 174.700 -0.035 0.000 1.139 267 T CA 1.180 63.314 62.100 0.058 0.000 1.085 267 T CB -0.198 68.698 68.868 0.047 0.000 0.934 267 T HN 1.663 nan 8.240 nan 0.000 0.518 268 G N 1.321 110.114 108.800 -0.011 0.000 2.184 268 G HA2 -0.221 3.746 3.960 0.012 0.000 0.264 268 G HA3 -0.221 3.746 3.960 0.012 0.000 0.264 268 G C -0.052 174.517 174.900 -0.552 0.000 0.975 268 G CA 0.189 45.159 45.100 -0.217 0.000 0.642 268 G HN 0.618 nan 8.290 nan 0.000 0.536 269 K N 0.054 120.256 120.400 -0.330 0.000 2.265 269 K HA 0.565 4.892 4.320 0.012 0.000 0.267 269 K C 0.709 177.215 176.600 -0.157 0.000 0.994 269 K CA -1.107 54.943 56.287 -0.395 0.000 0.860 269 K CB 0.792 33.175 32.500 -0.195 0.000 1.099 269 K HN 0.153 nan 8.250 nan 0.000 0.448 270 F N 0.646 120.531 119.950 -0.108 0.000 2.407 270 F HA -0.106 4.424 4.527 0.004 0.000 0.299 270 F C 1.445 177.299 175.800 0.089 0.000 1.097 270 F CA 0.287 58.203 58.000 -0.141 0.000 1.422 270 F CB 0.150 38.977 39.000 -0.289 0.000 1.067 270 F HN 0.425 nan 8.300 nan 0.000 0.539 271 N N -0.385 118.448 118.700 0.222 0.000 2.463 271 N HA -0.021 4.726 4.740 0.012 0.000 0.181 271 N C 0.138 175.751 175.510 0.171 0.000 1.078 271 N CA 0.564 53.722 53.050 0.179 0.000 0.902 271 N CB -0.196 38.365 38.487 0.124 0.000 0.970 271 N HN -0.006 nan 8.380 nan 0.000 0.451 272 T N 3.361 118.033 114.554 0.197 0.000 2.727 272 T HA 0.284 4.641 4.350 0.012 0.000 0.298 272 T C -2.447 172.403 174.700 0.250 0.000 0.942 272 T CA -1.290 60.917 62.100 0.178 0.000 0.997 272 T CB 1.581 70.533 68.868 0.139 0.000 0.917 272 T HN -0.018 nan 8.240 nan 0.000 0.487 273 P HA 0.116 nan 4.420 nan 0.000 0.265 273 P C -2.324 174.978 177.300 0.004 0.000 1.187 273 P CA -1.071 62.103 63.100 0.124 0.000 0.766 273 P CB -0.289 31.449 31.700 0.064 0.000 0.820 274 P HA 0.115 nan 4.420 nan 0.000 0.275 274 P C -0.517 176.625 177.300 -0.264 0.000 1.228 274 P CA 0.007 62.789 63.100 -0.530 0.000 0.786 274 P CB 0.652 31.681 31.700 -1.118 0.000 0.927 275 D N 0.331 120.594 120.400 -0.229 0.000 2.368 275 D HA 0.224 4.871 4.640 0.012 0.000 0.240 275 D C 0.249 176.410 176.300 -0.231 0.000 1.169 275 D CA 0.173 54.075 54.000 -0.164 0.000 0.906 275 D CB 0.717 41.454 40.800 -0.104 0.000 1.187 275 D HN 0.194 nan 8.370 nan 0.000 0.435 276 V N -2.415 117.377 119.914 -0.203 0.000 3.001 276 V HA 0.459 4.587 4.120 0.012 0.000 0.314 276 V C -0.496 175.460 176.094 -0.230 0.000 1.099 276 V CA -0.950 61.174 62.300 -0.294 0.000 0.989 276 V CB 2.117 33.751 31.823 -0.315 0.000 1.040 276 V HN 0.515 nan 8.190 nan 0.000 0.434 277 D N 0.237 120.474 120.400 -0.272 0.000 2.800 277 D HA -0.133 4.515 4.640 0.012 0.000 0.232 277 D C 0.147 176.393 176.300 -0.091 0.000 1.137 277 D CA 1.001 54.878 54.000 -0.205 0.000 0.718 277 D CB -0.700 39.979 40.800 -0.202 0.000 1.084 277 D HN 0.809 nan 8.370 nan 0.000 0.432 278 Q N 0.183 119.954 119.800 -0.049 0.000 2.314 278 Q HA 0.130 4.478 4.340 0.012 0.000 0.258 278 Q C 1.776 177.937 176.000 0.268 0.000 0.954 278 Q CA 0.189 56.051 55.803 0.099 0.000 0.890 278 Q CB 1.036 29.827 28.738 0.088 0.000 1.210 278 Q HN 0.588 nan 8.270 nan 0.000 0.410 279 E N 0.968 121.332 120.200 0.272 0.000 2.057 279 E HA 0.012 4.370 4.350 0.012 0.000 0.190 279 E C -0.302 176.463 176.600 0.275 0.000 0.969 279 E CA 0.625 57.184 56.400 0.266 0.000 0.812 279 E CB 0.342 30.184 29.700 0.237 0.000 0.777 279 E HN 0.351 nan 8.360 nan 0.000 0.455 280 T N 1.179 115.910 114.554 0.295 0.000 3.109 280 T HA 0.351 4.708 4.350 0.012 0.000 0.311 280 T C -1.434 173.411 174.700 0.241 0.000 1.011 280 T CA -0.869 61.303 62.100 0.119 0.000 1.026 280 T CB 0.687 69.581 68.868 0.043 0.000 1.047 280 T HN 0.362 nan 8.240 nan 0.000 0.448 281 W N 2.551 123.893 121.300 0.070 0.000 2.481 281 W HA 0.876 5.547 4.660 0.018 0.000 0.369 281 W C -1.114 175.495 176.519 0.149 0.000 1.235 281 W CA -1.375 56.025 57.345 0.091 0.000 1.344 281 W CB 0.567 30.066 29.460 0.065 0.000 1.360 281 W HN 0.491 nan 8.180 nan 0.000 0.658 282 F N 1.849 121.916 119.950 0.196 0.000 2.547 282 F HA 0.626 5.159 4.527 0.009 0.000 0.316 282 F C -1.205 174.654 175.800 0.098 0.000 1.121 282 F CA -1.876 56.164 58.000 0.068 0.000 0.911 282 F CB 1.072 40.106 39.000 0.057 0.000 1.179 282 F HN 0.259 nan 8.300 nan 0.000 0.443 283 I N 8.194 128.389 120.570 -0.626 0.000 2.439 283 I HA 0.345 4.522 4.170 0.012 0.000 0.285 283 I C -2.369 173.361 176.117 -0.646 0.000 1.021 283 I CA -2.102 58.963 61.300 -0.393 0.000 1.091 283 I CB 2.117 40.019 38.000 -0.163 0.000 1.242 283 I HN 0.365 nan 8.210 nan 0.000 0.439 284 P HA 0.097 nan 4.420 nan 0.000 0.275 284 P C 0.205 177.438 177.300 -0.113 0.000 1.228 284 P CA -0.097 62.862 63.100 -0.235 0.000 0.786 284 P CB 0.711 32.430 31.700 0.032 0.000 0.927 285 G N 0.743 109.505 108.800 -0.062 0.000 2.265 285 G HA2 0.278 4.246 3.960 0.012 0.000 0.240 285 G HA3 0.278 4.246 3.960 0.012 0.000 0.240 285 G C 1.002 175.923 174.900 0.035 0.000 1.270 285 G CA 0.390 45.484 45.100 -0.009 0.000 0.901 285 G HN 0.914 nan 8.290 nan 0.000 0.507 286 G N -0.106 108.728 108.800 0.057 0.000 2.134 286 G HA2 0.302 4.269 3.960 0.012 0.000 0.209 286 G HA3 0.302 4.269 3.960 0.012 0.000 0.209 286 G C 0.267 175.298 174.900 0.218 0.000 0.993 286 G CA 0.573 45.773 45.100 0.167 0.000 0.669 286 G HN 2.099 nan 8.290 nan 0.000 0.519 287 A N -1.182 121.702 122.820 0.107 0.000 2.566 287 A HA 1.108 5.435 4.320 0.012 0.000 0.292 287 A C -0.065 177.551 177.584 0.054 0.000 1.112 287 A CA 0.280 52.372 52.037 0.092 0.000 0.707 287 A CB 1.332 20.361 19.000 0.049 0.000 1.302 287 A HN 2.071 nan 8.150 nan 0.000 0.409 288 A N -0.413 122.420 122.820 0.022 0.000 2.337 288 A HA 0.939 5.267 4.320 0.012 0.000 0.331 288 A C 0.179 177.776 177.584 0.022 0.000 1.137 288 A CA -0.068 51.990 52.037 0.035 0.000 0.807 288 A CB 1.466 20.460 19.000 -0.011 0.000 1.250 288 A HN 2.206 nan 8.150 nan 0.000 0.468 289 G N -1.193 107.681 108.800 0.123 0.000 2.680 289 G HA2 0.828 4.796 3.960 0.012 0.000 0.290 289 G HA3 0.828 4.796 3.960 0.012 0.000 0.290 289 G C -0.960 174.093 174.900 0.254 0.000 1.355 289 G CA -0.043 45.160 45.100 0.171 0.000 0.903 289 G HN 1.812 nan 8.290 nan 0.000 0.474 290 A N -1.098 121.911 122.820 0.316 0.000 2.520 290 A HA 0.951 5.278 4.320 0.012 0.000 0.298 290 A C -0.549 177.268 177.584 0.388 0.000 1.051 290 A CA 0.000 52.263 52.037 0.376 0.000 0.690 290 A CB 1.647 20.875 19.000 0.380 0.000 1.281 290 A HN 2.234 nan 8.150 nan 0.000 0.402 291 A N 0.988 123.974 122.820 0.276 0.000 2.393 291 A HA 0.772 5.100 4.320 0.012 0.000 0.306 291 A C -1.410 176.313 177.584 0.232 0.000 1.050 291 A CA -0.375 51.684 52.037 0.036 0.000 0.724 291 A CB 0.853 19.619 19.000 -0.390 0.000 1.248 291 A HN 1.438 nan 8.150 nan 0.000 0.424 292 F N 2.418 122.440 119.950 0.120 0.000 2.427 292 F HA 0.681 5.220 4.527 0.020 0.000 0.346 292 F C -1.171 174.731 175.800 0.170 0.000 1.120 292 F CA -0.439 57.689 58.000 0.213 0.000 1.033 292 F CB 1.310 40.514 39.000 0.341 0.000 1.126 292 F HN 0.590 nan 8.300 nan 0.000 0.462 293 Y N 3.649 123.835 120.300 -0.190 0.000 2.433 293 Y HA 0.424 4.980 4.550 0.010 0.000 0.337 293 Y C -0.950 174.771 175.900 -0.298 0.000 1.026 293 Y CA -1.093 56.872 58.100 -0.225 0.000 1.037 293 Y CB 1.900 40.090 38.460 -0.449 0.000 1.245 293 Y HN 0.518 nan 8.280 nan 0.000 0.443 294 T N 7.223 121.307 114.554 -0.784 0.000 2.733 294 T HA 0.353 4.710 4.350 0.012 0.000 0.294 294 T C -0.531 173.530 174.700 -1.065 0.000 0.956 294 T CA -0.207 61.513 62.100 -0.633 0.000 0.987 294 T CB -0.412 68.310 68.868 -0.244 0.000 0.920 294 T HN 0.352 nan 8.240 nan 0.000 0.470 295 F N 2.514 122.115 119.950 -0.580 0.000 2.529 295 F HA 0.116 4.652 4.527 0.015 0.000 0.365 295 F C 1.837 177.519 175.800 -0.198 0.000 1.102 295 F CA 0.234 58.027 58.000 -0.345 0.000 1.271 295 F CB 0.743 39.641 39.000 -0.171 0.000 1.120 295 F HN 0.532 nan 8.300 nan 0.000 0.579 296 Q N 1.153 121.002 119.800 0.082 0.000 2.245 296 Q HA 0.155 4.503 4.340 0.012 0.000 0.250 296 Q C -0.277 175.751 176.000 0.048 0.000 0.830 296 Q CA 0.248 56.071 55.803 0.033 0.000 0.950 296 Q CB 1.261 29.991 28.738 -0.013 0.000 1.124 296 Q HN 0.608 nan 8.270 nan 0.000 0.502 297 Q N 0.994 120.912 119.800 0.197 0.000 2.372 297 Q HA 0.461 4.808 4.340 0.012 0.000 0.273 297 Q C -2.521 173.703 176.000 0.374 0.000 1.078 297 Q CA -1.797 54.082 55.803 0.126 0.000 0.806 297 Q CB 2.816 31.529 28.738 -0.042 0.000 1.332 297 Q HN -0.007 nan 8.270 nan 0.000 0.435 298 P HA 0.569 nan 4.420 nan 0.000 0.279 298 P C -0.009 177.531 177.300 0.399 0.000 1.276 298 P CA 0.210 63.518 63.100 0.348 0.000 0.801 298 P CB 1.147 33.015 31.700 0.280 0.000 1.127 299 G N -0.623 108.358 108.800 0.302 0.000 2.422 299 G HA2 -0.038 3.929 3.960 0.012 0.000 0.607 299 G HA3 -0.038 3.929 3.960 0.012 0.000 0.607 299 G C -1.159 173.878 174.900 0.227 0.000 1.270 299 G CA -0.791 44.433 45.100 0.206 0.000 0.992 299 G HN 0.461 nan 8.290 nan 0.000 0.499 300 I N 0.544 121.174 120.570 0.099 0.000 2.474 300 I HA 0.490 4.668 4.170 0.012 0.000 0.287 300 I C -0.126 176.049 176.117 0.096 0.000 1.048 300 I CA -0.293 61.069 61.300 0.104 0.000 1.383 300 I CB 0.478 38.440 38.000 -0.062 0.000 1.412 300 I HN 0.423 nan 8.210 nan 0.000 0.531 301 Y N 3.072 123.473 120.300 0.167 0.000 2.499 301 Y HA 0.648 5.205 4.550 0.012 0.000 0.347 301 Y C 0.315 176.394 175.900 0.298 0.000 0.987 301 Y CA -1.019 57.228 58.100 0.245 0.000 1.044 301 Y CB 1.927 40.596 38.460 0.350 0.000 1.245 301 Y HN 0.623 nan 8.280 nan 0.000 0.461 302 A N 2.318 125.399 122.820 0.436 0.000 2.324 302 A HA 0.612 4.939 4.320 0.012 0.000 0.330 302 A C -2.068 175.826 177.584 0.517 0.000 1.165 302 A CA -0.583 51.752 52.037 0.496 0.000 0.813 302 A CB 0.416 19.627 19.000 0.352 0.000 1.197 302 A HN 0.699 nan 8.150 nan 0.000 0.484 303 Y N 2.881 123.416 120.300 0.392 0.000 2.328 303 Y HA 0.531 5.087 4.550 0.011 0.000 0.333 303 Y C -0.398 175.714 175.900 0.353 0.000 0.958 303 Y CA -0.678 57.623 58.100 0.336 0.000 1.167 303 Y CB 1.564 40.256 38.460 0.387 0.000 1.151 303 Y HN 0.847 nan 8.280 nan 0.000 0.470 304 V N 3.069 122.923 119.914 -0.100 0.000 3.040 304 V HA 0.549 4.677 4.120 0.012 0.000 0.312 304 V C -0.850 175.192 176.094 -0.086 0.000 1.115 304 V CA -1.232 61.080 62.300 0.021 0.000 0.998 304 V CB 1.952 33.742 31.823 -0.055 0.000 1.042 304 V HN 0.825 nan 8.190 nan 0.000 0.433 305 N N 1.672 120.398 118.700 0.044 0.000 2.431 305 N HA 0.070 4.817 4.740 0.012 0.000 0.265 305 N C 0.443 175.899 175.510 -0.090 0.000 1.184 305 N CA 0.199 53.224 53.050 -0.040 0.000 0.943 305 N CB 0.158 38.640 38.487 -0.008 0.000 1.080 305 N HN 0.955 nan 8.380 nan 0.000 0.477 306 H N 3.118 122.100 119.070 -0.146 0.000 2.607 306 H HA 0.027 4.591 4.556 0.013 0.000 0.288 306 H C -0.284 174.982 175.328 -0.103 0.000 1.058 306 H CA 0.086 56.046 56.048 -0.147 0.000 1.178 306 H CB -0.141 29.498 29.762 -0.205 0.000 1.340 306 H HN 0.519 nan 8.280 nan 0.000 0.591 307 N N 1.415 120.120 118.700 0.009 0.000 2.415 307 N HA -0.019 4.728 4.740 0.012 0.000 0.250 307 N C 0.998 176.453 175.510 -0.093 0.000 1.127 307 N CA -0.143 52.900 53.050 -0.012 0.000 0.945 307 N CB 0.369 38.853 38.487 -0.004 0.000 1.196 307 N HN 0.344 nan 8.380 nan 0.000 0.499 308 L N 3.801 124.948 121.223 -0.127 0.000 2.376 308 L HA -0.023 4.325 4.340 0.012 0.000 0.219 308 L C 1.904 178.697 176.870 -0.129 0.000 1.133 308 L CA 0.524 55.247 54.840 -0.193 0.000 0.816 308 L CB -0.058 41.867 42.059 -0.223 0.000 0.933 308 L HN 0.572 nan 8.230 nan 0.000 0.449 309 I N -0.236 120.280 120.570 -0.090 0.000 2.202 309 I HA -0.246 3.931 4.170 0.012 0.000 0.242 309 I C 2.379 178.439 176.117 -0.095 0.000 1.091 309 I CA 1.311 62.564 61.300 -0.079 0.000 1.368 309 I CB -0.280 37.687 38.000 -0.056 0.000 1.058 309 I HN 0.263 nan 8.210 nan 0.000 0.410 310 E N 1.409 121.551 120.200 -0.097 0.000 2.051 310 E HA -0.107 4.250 4.350 0.012 0.000 0.192 310 E C 1.378 177.879 176.600 -0.164 0.000 0.991 310 E CA 0.874 57.203 56.400 -0.118 0.000 0.799 310 E CB -0.194 29.447 29.700 -0.097 0.000 0.748 310 E HN 0.492 nan 8.360 nan 0.000 0.449 314 L N -0.108 121.037 121.223 -0.130 0.000 2.590 314 L HA 0.405 4.752 4.340 0.012 0.000 0.227 314 L C 1.322 178.106 176.870 -0.142 0.000 1.099 314 L CA 0.894 55.643 54.840 -0.152 0.000 0.872 314 L CB 0.656 42.630 42.059 -0.143 0.000 1.088 314 L HN 0.353 nan 8.230 nan 0.000 0.479 315 G N 0.145 108.845 108.800 -0.167 0.000 2.227 315 G HA2 -0.167 3.801 3.960 0.012 0.000 0.168 315 G HA3 -0.167 3.801 3.960 0.012 0.000 0.168 315 G C 0.431 175.111 174.900 -0.367 0.000 1.006 315 G CA -0.152 44.834 45.100 -0.190 0.000 0.684 315 G HN 0.282 nan 8.290 nan 0.000 0.489 316 A N 0.314 122.854 122.820 -0.467 0.000 3.091 316 A HA 0.853 5.180 4.320 0.012 0.000 0.264 316 A C 0.659 177.742 177.584 -0.835 0.000 1.673 316 A CA 1.134 52.598 52.037 -0.955 0.000 1.362 316 A CB -0.672 17.920 19.000 -0.680 0.000 1.137 316 A HN 2.020 nan 8.150 nan 0.000 0.617 317 A N 0.419 122.892 122.820 -0.577 0.000 2.459 317 A HA 0.826 5.153 4.320 0.012 0.000 0.296 317 A C -0.246 177.394 177.584 0.094 0.000 1.039 317 A CA 0.185 52.178 52.037 -0.073 0.000 0.698 317 A CB 1.098 20.050 19.000 -0.079 0.000 1.261 317 A HN 1.719 nan 8.150 nan 0.000 0.405 318 A N 1.584 124.605 122.820 0.335 0.000 2.435 318 A HA 0.908 5.235 4.320 0.012 0.000 0.296 318 A C -0.723 176.963 177.584 0.170 0.000 1.147 318 A CA -0.554 51.585 52.037 0.170 0.000 0.775 318 A CB 0.974 20.121 19.000 0.246 0.000 1.340 318 A HN 0.969 nan 8.150 nan 0.000 0.427 319 H N -1.228 117.878 119.070 0.061 0.000 2.679 319 H HA 0.594 5.158 4.556 0.012 0.000 0.367 319 H C -1.691 173.599 175.328 -0.063 0.000 1.162 319 H CA -0.423 55.687 56.048 0.102 0.000 1.181 319 H CB 1.959 31.768 29.762 0.078 0.000 1.693 319 H HN 0.512 nan 8.280 nan 0.000 0.538 320 F N 1.293 121.374 119.950 0.219 0.000 2.495 320 F HA 0.365 4.900 4.527 0.013 0.000 0.327 320 F C -0.143 175.716 175.800 0.098 0.000 1.103 320 F CA -0.818 57.217 58.000 0.058 0.000 0.949 320 F CB 1.632 40.623 39.000 -0.014 0.000 1.142 320 F HN 0.219 nan 8.300 nan 0.000 0.457 321 K N 3.075 123.582 120.400 0.179 0.000 2.265 321 K HA 0.641 4.969 4.320 0.012 0.000 0.267 321 K C -1.371 175.280 176.600 0.085 0.000 0.994 321 K CA -0.674 55.698 56.287 0.142 0.000 0.860 321 K CB 2.105 34.658 32.500 0.089 0.000 1.099 321 K HN 0.299 nan 8.250 nan 0.000 0.448 322 V N 2.741 122.716 119.914 0.102 0.000 2.448 322 V HA 0.262 4.390 4.120 0.012 0.000 0.295 322 V C 0.279 176.420 176.094 0.077 0.000 1.025 322 V CA -0.875 61.421 62.300 -0.006 0.000 0.859 322 V CB 1.591 33.338 31.823 -0.126 0.000 0.988 322 V HN 0.921 nan 8.190 nan 0.000 0.431 323 T N 1.412 115.992 114.554 0.043 0.000 2.874 323 T HA 0.887 5.244 4.350 0.012 0.000 0.281 323 T C 0.328 175.077 174.700 0.083 0.000 0.994 323 T CA 0.223 62.364 62.100 0.069 0.000 1.015 323 T CB 1.717 70.616 68.868 0.051 0.000 1.028 323 T HN 1.800 nan 8.240 nan 0.000 0.523 324 G N 0.119 108.976 108.800 0.095 0.000 2.331 324 G HA2 0.139 4.106 3.960 0.012 0.000 0.402 324 G HA3 0.139 4.106 3.960 0.012 0.000 0.402 324 G C -1.336 173.641 174.900 0.128 0.000 1.275 324 G CA -0.683 44.475 45.100 0.097 0.000 1.003 324 G HN 1.003 nan 8.290 nan 0.000 0.500 325 E N -0.025 120.245 120.200 0.117 0.000 2.227 325 E HA 0.344 4.701 4.350 0.012 0.000 0.282 325 E C 0.006 176.714 176.600 0.180 0.000 1.015 325 E CA -0.918 55.567 56.400 0.142 0.000 0.823 325 E CB 0.746 30.504 29.700 0.097 0.000 1.081 325 E HN 0.566 nan 8.360 nan 0.000 0.396 326 W N 5.216 126.549 121.300 0.055 0.000 2.210 326 W HA 0.043 4.711 4.660 0.014 0.000 0.330 326 W C -0.458 176.093 176.519 0.054 0.000 1.334 326 W CA -0.074 57.306 57.345 0.058 0.000 1.227 326 W CB 0.739 30.226 29.460 0.045 0.000 1.178 326 W HN 0.504 nan 8.180 nan 0.000 0.560 327 N N 4.639 122.919 118.700 -0.699 0.000 2.527 327 N HA 0.013 4.761 4.740 0.012 0.000 0.236 327 N C 0.387 175.617 175.510 -0.467 0.000 0.999 327 N CA 0.000 52.781 53.050 -0.449 0.000 0.935 327 N CB 0.477 38.751 38.487 -0.355 0.000 1.132 327 N HN 0.381 nan 8.380 nan 0.000 0.511 328 D N 1.470 121.845 120.400 -0.041 0.000 2.269 328 D HA -0.137 4.510 4.640 0.012 0.000 0.208 328 D C 0.830 177.170 176.300 0.066 0.000 0.963 328 D CA 0.615 54.707 54.000 0.155 0.000 0.864 328 D CB 0.450 41.390 40.800 0.233 0.000 0.936 328 D HN 0.607 nan 8.370 nan 0.000 0.505 329 D N 0.917 121.317 120.400 -0.000 0.000 2.084 329 D HA -0.106 4.542 4.640 0.012 0.000 0.194 329 D C 2.328 178.617 176.300 -0.017 0.000 0.990 329 D CA 0.685 54.683 54.000 -0.003 0.000 0.826 329 D CB -0.184 40.606 40.800 -0.016 0.000 0.971 329 D HN 0.161 nan 8.370 nan 0.000 0.453 330 L N -1.124 120.054 121.223 -0.075 0.000 2.083 330 L HA 0.001 4.348 4.340 0.012 0.000 0.209 330 L C 1.326 178.181 176.870 -0.024 0.000 1.083 330 L CA 0.586 55.382 54.840 -0.073 0.000 0.752 330 L CB -0.096 41.878 42.059 -0.141 0.000 0.899 330 L HN 0.179 nan 8.230 nan 0.000 0.433 331 M N -1.449 118.149 119.600 -0.005 0.000 2.373 331 M HA 0.299 4.786 4.480 0.012 0.000 0.290 331 M C -1.456 175.068 176.300 0.372 0.000 1.143 331 M CA -0.127 55.274 55.300 0.169 0.000 0.949 331 M CB 2.361 35.099 32.600 0.230 0.000 1.756 331 M HN -0.258 nan 8.290 nan 0.000 0.494 332 T N 1.413 116.137 114.554 0.283 0.000 2.923 332 T HA 0.400 4.757 4.350 0.012 0.000 0.311 332 T C -1.486 173.301 174.700 0.146 0.000 1.183 332 T CA -0.354 61.907 62.100 0.268 0.000 1.020 332 T CB 1.923 70.915 68.868 0.207 0.000 1.165 332 T HN 0.653 nan 8.240 nan 0.000 0.482 333 S N 3.014 118.762 115.700 0.080 0.000 2.416 333 S HA 0.276 4.753 4.470 0.012 0.000 0.302 333 S C 1.424 176.042 174.600 0.030 0.000 1.120 333 S CA -0.640 57.579 58.200 0.031 0.000 1.067 333 S CB -0.139 63.048 63.200 -0.022 0.000 1.057 333 S HN 0.539 nan 8.310 nan 0.000 0.518 334 V N 5.193 125.129 119.914 0.037 0.000 2.427 334 V HA 0.070 4.198 4.120 0.012 0.000 0.248 334 V C 0.665 176.769 176.094 0.017 0.000 1.051 334 V CA 1.113 63.431 62.300 0.031 0.000 1.048 334 V CB -0.419 31.424 31.823 0.033 0.000 0.666 334 V HN 0.731 nan 8.190 nan 0.000 0.456 335 L N 0.085 121.315 121.223 0.012 0.000 2.441 335 L HA 0.765 5.113 4.340 0.012 0.000 0.270 335 L C -0.087 176.782 176.870 -0.002 0.000 0.973 335 L CA -0.377 54.465 54.840 0.004 0.000 0.842 335 L CB 1.134 43.196 42.059 0.006 0.000 1.239 335 L HN 0.029 nan 8.230 nan 0.000 0.406 336 A N 5.572 128.385 122.820 -0.011 0.000 2.425 336 A HA 0.610 4.937 4.320 0.012 0.000 0.242 336 A C -2.235 175.341 177.584 -0.014 0.000 1.077 336 A CA -0.959 51.066 52.037 -0.019 0.000 0.781 336 A CB -0.716 18.267 19.000 -0.029 0.000 1.020 336 A HN 0.661 nan 8.150 nan 0.000 0.494 337 P HA 0.087 nan 4.420 nan 0.000 0.257 337 P C -0.476 176.817 177.300 -0.012 0.000 1.162 337 P CA 1.007 64.100 63.100 -0.012 0.000 0.762 337 P CB 0.238 31.929 31.700 -0.016 0.000 0.753 338 S N 1.406 117.101 115.700 -0.008 0.000 2.543 338 S HA 0.690 5.168 4.470 0.012 0.000 0.274 338 S C -0.159 174.438 174.600 -0.005 0.000 1.149 338 S CA -0.818 57.378 58.200 -0.007 0.000 0.866 338 S CB 1.375 64.571 63.200 -0.007 0.000 1.111 338 S HN 0.464 nan 8.310 nan 0.000 0.457 339 G N 0.000 108.797 108.800 -0.005 0.000 5.446 339 G HA2 0.000 3.967 3.960 0.012 0.000 0.244 339 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 339 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925