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 1j9q_1_B DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNINFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY 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 0.000 177.604 177.584 0.033 0.000 1.274 4 A CA 0.000 52.073 52.037 0.059 0.000 0.836 4 A CB 0.000 19.060 19.000 0.101 0.000 0.831 5 T N -0.600 113.959 114.554 0.008 0.000 2.847 5 T HA 0.637 4.987 4.350 0.000 0.000 0.279 5 T C 1.459 176.139 174.700 -0.033 0.000 0.984 5 T CA 0.325 62.421 62.100 -0.007 0.000 0.988 5 T CB 1.373 70.235 68.868 -0.009 0.000 1.040 5 T HN 2.030 nan 8.240 nan 0.000 0.528 6 A N 0.835 123.634 122.820 -0.035 0.000 1.933 6 A HA 0.167 4.487 4.320 0.000 0.000 0.218 6 A C 2.609 180.154 177.584 -0.064 0.000 1.175 6 A CA 1.854 53.858 52.037 -0.056 0.000 0.628 6 A CB -1.549 17.427 19.000 -0.041 0.000 0.814 6 A HN 1.228 nan 8.150 nan 0.000 0.444 7 A N -0.047 122.746 122.820 -0.046 0.000 1.902 7 A HA -0.166 4.154 4.320 0.000 0.000 0.217 7 A C 1.906 179.458 177.584 -0.052 0.000 1.181 7 A CA 1.643 53.654 52.037 -0.044 0.000 0.623 7 A CB -0.530 18.452 19.000 -0.030 0.000 0.818 7 A HN 0.636 nan 8.150 nan 0.000 0.443 8 E N -0.220 119.952 120.200 -0.048 0.000 2.106 8 E HA -0.128 4.222 4.350 0.000 0.000 0.192 8 E C 1.850 178.399 176.600 -0.084 0.000 0.984 8 E CA 1.226 57.598 56.400 -0.046 0.000 0.806 8 E CB -0.303 29.384 29.700 -0.022 0.000 0.750 8 E HN 0.705 nan 8.360 nan 0.000 0.458 9 I N 1.207 121.695 120.570 -0.137 0.000 2.315 9 I HA -0.225 3.945 4.170 0.000 0.000 0.248 9 I C 2.510 178.500 176.117 -0.212 0.000 1.117 9 I CA 0.823 61.962 61.300 -0.268 0.000 1.404 9 I CB -0.305 37.447 38.000 -0.413 0.000 1.071 9 I HN 0.073 nan 8.210 nan 0.000 0.419 10 A N 0.721 123.454 122.820 -0.146 0.000 2.019 10 A HA -0.071 4.249 4.320 0.000 0.000 0.219 10 A C 2.404 179.936 177.584 -0.088 0.000 1.164 10 A CA 1.705 53.676 52.037 -0.110 0.000 0.644 10 A CB -0.558 18.394 19.000 -0.081 0.000 0.805 10 A HN 0.443 nan 8.150 nan 0.000 0.449 11 A N -0.780 121.993 122.820 -0.078 0.000 2.178 11 A HA 0.408 4.728 4.320 0.000 0.000 0.211 11 A C 0.930 178.481 177.584 -0.055 0.000 1.157 11 A CA -0.189 51.813 52.037 -0.057 0.000 0.780 11 A CB -0.303 18.672 19.000 -0.043 0.000 0.828 11 A HN 0.430 nan 8.150 nan 0.000 0.476 12 L N 1.699 122.879 121.223 -0.071 0.000 2.461 12 L HA 0.187 4.527 4.340 0.000 0.000 0.272 12 L C -1.797 175.042 176.870 -0.051 0.000 1.197 12 L CA -1.670 53.138 54.840 -0.053 0.000 0.836 12 L CB 0.142 42.166 42.059 -0.058 0.000 1.105 12 L HN 0.174 nan 8.230 nan 0.000 0.477 13 P HA 0.157 nan 4.420 nan 0.000 0.272 13 P C -1.102 176.170 177.300 -0.047 0.000 1.230 13 P CA -0.237 62.840 63.100 -0.038 0.000 0.788 13 P CB 0.736 32.418 31.700 -0.029 0.000 0.949 14 R N 1.338 121.804 120.500 -0.056 0.000 2.670 14 R HA 0.393 4.733 4.340 0.000 0.000 0.289 14 R C -0.146 176.106 176.300 -0.080 0.000 0.965 14 R CA -0.716 55.341 56.100 -0.072 0.000 0.899 14 R CB 2.134 32.387 30.300 -0.078 0.000 1.173 14 R HN 0.575 nan 8.270 nan 0.000 0.456 15 Q N 1.010 120.745 119.800 -0.108 0.000 2.274 15 Q HA 0.404 4.744 4.340 0.000 0.000 0.268 15 Q C -1.226 174.652 176.000 -0.203 0.000 1.015 15 Q CA -1.200 54.528 55.803 -0.125 0.000 0.775 15 Q CB 2.232 30.911 28.738 -0.099 0.000 1.256 15 Q HN 0.184 nan 8.270 nan 0.000 0.442 16 K N 2.142 122.432 120.400 -0.184 0.000 2.234 16 K HA 0.451 4.771 4.320 0.000 0.000 0.282 16 K C -1.361 175.077 176.600 -0.271 0.000 1.039 16 K CA -0.402 55.746 56.287 -0.231 0.000 0.928 16 K CB 1.332 33.747 32.500 -0.142 0.000 1.039 16 K HN 0.569 nan 8.250 nan 0.000 0.470 17 V N 3.866 123.522 119.914 -0.431 0.000 2.513 17 V HA 0.331 4.451 4.120 0.000 0.000 0.299 17 V C -0.598 175.364 176.094 -0.222 0.000 1.035 17 V CA -0.905 61.149 62.300 -0.410 0.000 0.889 17 V CB 1.644 33.002 31.823 -0.775 0.000 0.988 17 V HN 0.755 nan 8.190 nan 0.000 0.440 18 E N 3.436 123.571 120.200 -0.108 0.000 2.115 18 E HA 0.496 4.846 4.350 0.000 0.000 0.282 18 E C -0.605 176.031 176.600 0.060 0.000 0.987 18 E CA -0.109 56.288 56.400 -0.004 0.000 0.797 18 E CB 1.098 30.808 29.700 0.016 0.000 1.086 18 E HN 0.489 nan 8.360 nan 0.000 0.397 19 L N 2.838 124.137 121.223 0.126 0.000 2.453 19 L HA 0.389 4.729 4.340 0.000 0.000 0.261 19 L C 0.062 177.052 176.870 0.199 0.000 1.179 19 L CA -0.613 54.350 54.840 0.206 0.000 0.813 19 L CB 0.509 42.695 42.059 0.212 0.000 1.110 19 L HN 0.332 nan 8.230 nan 0.000 0.466 20 V N -2.267 117.797 119.914 0.250 0.000 3.001 20 V HA 0.528 4.648 4.120 0.000 0.000 0.314 20 V C -0.797 175.443 176.094 0.244 0.000 1.099 20 V CA -1.094 61.340 62.300 0.222 0.000 0.989 20 V CB 1.987 33.946 31.823 0.227 0.000 1.040 20 V HN 0.527 nan 8.190 nan 0.000 0.434 21 D N 2.918 123.460 120.400 0.236 0.000 2.345 21 D HA 0.409 5.049 4.640 0.000 0.000 0.247 21 D C -2.499 173.961 176.300 0.268 0.000 1.108 21 D CA -1.148 52.990 54.000 0.230 0.000 0.894 21 D CB 1.194 42.110 40.800 0.193 0.000 1.203 21 D HN 0.494 nan 8.370 nan 0.000 0.430 22 P HA 0.050 nan 4.420 nan 0.000 0.268 22 P C -1.805 175.469 177.300 -0.043 0.000 1.208 22 P CA -0.818 62.330 63.100 0.080 0.000 0.777 22 P CB 0.211 31.906 31.700 -0.007 0.000 0.875 23 P HA 0.023 nan 4.420 nan 0.000 0.253 23 P C -0.274 176.925 177.300 -0.169 0.000 1.260 23 P CA 0.402 63.333 63.100 -0.282 0.000 0.800 23 P CB 0.049 31.480 31.700 -0.449 0.000 1.162 24 F N -0.020 120.034 119.950 0.174 0.000 2.403 24 F HA 0.270 4.797 4.527 0.000 0.000 0.320 24 F C 1.100 176.981 175.800 0.134 0.000 1.176 24 F CA -0.593 57.492 58.000 0.143 0.000 1.206 24 F CB 0.497 39.564 39.000 0.113 0.000 1.235 24 F HN -0.362 nan 8.300 nan 0.000 0.565 25 V N 0.453 120.544 119.914 0.294 0.000 2.656 25 V HA 0.199 4.319 4.120 0.000 0.000 0.307 25 V C -0.115 176.095 176.094 0.193 0.000 1.051 25 V CA -1.104 61.295 62.300 0.165 0.000 0.893 25 V CB 1.505 33.361 31.823 0.054 0.000 0.999 25 V HN 0.795 nan 8.190 nan 0.000 0.426 26 H N 2.834 122.042 119.070 0.230 0.000 2.929 26 H HA 0.428 4.984 4.556 0.000 0.000 0.358 26 H C 0.272 175.783 175.328 0.306 0.000 1.111 26 H CA 0.041 56.227 56.048 0.228 0.000 1.409 26 H CB 0.852 30.747 29.762 0.222 0.000 1.373 26 H HN 0.809 nan 8.280 nan 0.000 0.610 27 A N 3.630 126.675 122.820 0.375 0.000 2.561 27 A HA 0.159 4.479 4.320 0.000 0.000 0.234 27 A C 0.196 178.014 177.584 0.390 0.000 1.055 27 A CA 0.550 52.740 52.037 0.255 0.000 0.756 27 A CB -0.310 18.780 19.000 0.150 0.000 0.986 27 A HN 1.059 nan 8.150 nan 0.000 0.505 28 H N -0.504 118.652 119.070 0.143 0.000 2.932 28 H HA 0.660 5.216 4.556 -0.000 0.000 0.307 28 H C -1.306 174.093 175.328 0.119 0.000 1.391 28 H CA -0.207 55.937 56.048 0.159 0.000 1.130 28 H CB 0.808 30.642 29.762 0.121 0.000 1.836 28 H HN 0.605 nan 8.280 nan 0.000 0.522 29 S N -0.361 115.463 115.700 0.207 0.000 2.454 29 S HA 0.182 4.652 4.470 0.000 0.000 0.306 29 S C 0.743 175.493 174.600 0.250 0.000 1.100 29 S CA -0.493 57.767 58.200 0.100 0.000 1.087 29 S CB 1.671 64.920 63.200 0.081 0.000 1.019 29 S HN 0.644 nan 8.310 nan 0.000 0.480 30 Q N 2.031 121.875 119.800 0.073 0.000 2.046 30 Q HA 0.029 4.369 4.340 0.000 0.000 0.200 30 Q C 0.130 176.265 176.000 0.224 0.000 0.975 30 Q CA 1.034 56.903 55.803 0.110 0.000 0.836 30 Q CB 0.024 28.646 28.738 -0.194 0.000 0.896 30 Q HN 0.530 nan 8.270 nan 0.000 0.428 31 V N 1.563 121.511 119.914 0.058 0.000 2.465 31 V HA 0.305 4.425 4.120 0.000 0.000 0.279 31 V C -0.020 175.966 176.094 -0.179 0.000 1.045 31 V CA -0.694 61.595 62.300 -0.018 0.000 0.938 31 V CB 1.011 32.807 31.823 -0.046 0.000 0.986 31 V HN 0.257 nan 8.190 nan 0.000 0.467 32 A N 5.006 127.547 122.820 -0.464 0.000 2.540 32 A HA 0.199 4.519 4.320 0.000 0.000 0.239 32 A C 0.417 177.830 177.584 -0.285 0.000 1.061 32 A CA -0.079 51.532 52.037 -0.709 0.000 0.758 32 A CB 0.002 18.622 19.000 -0.634 0.000 0.991 32 A HN 0.776 nan 8.150 nan 0.000 0.502 33 E N 1.684 121.760 120.200 -0.208 0.000 2.044 33 E HA 0.443 4.793 4.350 0.000 0.000 0.282 33 E C 0.977 177.527 176.600 -0.082 0.000 1.031 33 E CA 1.060 57.400 56.400 -0.100 0.000 0.824 33 E CB 0.637 30.305 29.700 -0.053 0.000 1.076 33 E HN 1.326 nan 8.360 nan 0.000 0.395 34 G N 2.898 111.657 108.800 -0.068 0.000 2.645 34 G HA2 -0.227 3.733 3.960 0.000 0.000 0.239 34 G HA3 -0.227 3.733 3.960 0.000 0.000 0.239 34 G C 0.416 175.287 174.900 -0.048 0.000 1.331 34 G CA -0.543 44.528 45.100 -0.049 0.000 0.890 34 G HN 0.687 nan 8.290 nan 0.000 0.572 35 G N -0.281 108.502 108.800 -0.028 0.000 2.543 35 G HA2 0.666 4.626 3.960 0.000 0.000 0.290 35 G HA3 0.666 4.626 3.960 0.000 0.000 0.290 35 G C -2.220 172.679 174.900 -0.001 0.000 1.310 35 G CA -0.281 44.810 45.100 -0.015 0.000 1.025 35 G HN 0.703 nan 8.290 nan 0.000 0.502 36 P HA 0.134 nan 4.420 nan 0.000 0.263 36 P C -0.411 176.930 177.300 0.067 0.000 1.175 36 P CA 0.656 63.789 63.100 0.054 0.000 0.761 36 P CB 0.467 32.221 31.700 0.090 0.000 0.794 37 K N 0.966 121.413 120.400 0.078 0.000 2.444 37 K HA 0.537 4.857 4.320 0.000 0.000 0.252 37 K C -1.222 175.428 176.600 0.084 0.000 0.993 37 K CA -1.113 55.206 56.287 0.054 0.000 0.847 37 K CB 2.063 34.573 32.500 0.016 0.000 1.340 37 K HN -0.007 nan 8.250 nan 0.000 0.446 38 V N 2.598 122.524 119.914 0.019 0.000 2.334 38 V HA 0.145 4.265 4.120 0.000 0.000 0.267 38 V C -0.430 175.623 176.094 -0.068 0.000 1.040 38 V CA -0.719 61.579 62.300 -0.004 0.000 0.866 38 V CB 1.121 32.897 31.823 -0.079 0.000 1.019 38 V HN 0.410 nan 8.190 nan 0.000 0.468 39 V N 5.628 125.491 119.914 -0.085 0.000 2.385 39 V HA 0.300 4.420 4.120 0.000 0.000 0.269 39 V C 0.313 176.213 176.094 -0.325 0.000 1.043 39 V CA -0.584 61.589 62.300 -0.212 0.000 0.906 39 V CB 0.960 32.692 31.823 -0.152 0.000 0.995 39 V HN 0.869 nan 8.190 nan 0.000 0.467 40 E N 4.751 124.701 120.200 -0.416 0.000 2.197 40 E HA 0.613 4.963 4.350 0.000 0.000 0.281 40 E C -1.290 174.980 176.600 -0.550 0.000 0.995 40 E CA -0.216 55.979 56.400 -0.342 0.000 0.808 40 E CB 1.466 31.048 29.700 -0.197 0.000 1.093 40 E HN 0.541 nan 8.360 nan 0.000 0.394 41 F N 0.468 120.374 119.950 -0.073 0.000 2.577 41 F HA 0.467 4.994 4.527 0.000 0.000 0.318 41 F C 0.195 175.976 175.800 -0.033 0.000 1.065 41 F CA -0.750 57.213 58.000 -0.062 0.000 0.929 41 F CB 2.480 41.443 39.000 -0.062 0.000 1.237 41 F HN 0.165 nan 8.300 nan 0.000 0.468 42 T N 3.231 117.897 114.554 0.186 0.000 2.881 42 T HA 0.662 5.012 4.350 0.000 0.000 0.290 42 T C -0.780 173.988 174.700 0.114 0.000 1.000 42 T CA -0.644 61.525 62.100 0.115 0.000 0.978 42 T CB 1.250 70.161 68.868 0.070 0.000 0.997 42 T HN 0.419 nan 8.240 nan 0.000 0.443 43 M N 2.855 122.515 119.600 0.100 0.000 2.324 43 M HA 0.473 4.953 4.480 0.000 0.000 0.288 43 M C -1.191 175.184 176.300 0.125 0.000 1.097 43 M CA -0.935 54.433 55.300 0.113 0.000 0.928 43 M CB 2.569 35.230 32.600 0.101 0.000 1.648 43 M HN 0.245 nan 8.290 nan 0.000 0.460 44 V N 4.170 124.153 119.914 0.114 0.000 2.427 44 V HA 0.464 4.584 4.120 0.000 0.000 0.286 44 V C -0.039 176.106 176.094 0.086 0.000 1.034 44 V CA -0.591 61.763 62.300 0.091 0.000 0.893 44 V CB 1.758 33.621 31.823 0.065 0.000 0.982 44 V HN 0.690 nan 8.190 nan 0.000 0.452 45 I N 4.613 125.210 120.570 0.044 0.000 2.395 45 I HA 0.322 4.492 4.170 0.000 0.000 0.289 45 I C 0.131 176.195 176.117 -0.088 0.000 1.023 45 I CA -0.019 61.235 61.300 -0.076 0.000 1.350 45 I CB 0.720 38.592 38.000 -0.213 0.000 1.409 45 I HN 0.512 nan 8.210 nan 0.000 0.507 46 E N 6.287 126.420 120.200 -0.112 0.000 2.216 46 E HA 0.302 4.652 4.350 0.000 0.000 0.260 46 E C -1.029 175.509 176.600 -0.103 0.000 0.880 46 E CA -0.567 55.789 56.400 -0.072 0.000 0.765 46 E CB 1.731 31.416 29.700 -0.026 0.000 1.174 46 E HN 0.490 nan 8.360 nan 0.000 0.417 47 E N 2.966 123.124 120.200 -0.069 0.000 2.180 47 E HA 0.202 4.552 4.350 0.000 0.000 0.283 47 E C -0.179 176.417 176.600 -0.007 0.000 1.061 47 E CA -0.113 56.258 56.400 -0.049 0.000 0.861 47 E CB 0.776 30.478 29.700 0.004 0.000 1.056 47 E HN 0.299 nan 8.360 nan 0.000 0.407 48 K N 1.832 122.222 120.400 -0.015 0.000 2.532 48 K HA 0.424 4.744 4.320 0.000 0.000 0.265 48 K C -0.987 175.579 176.600 -0.055 0.000 0.948 48 K CA -1.092 55.187 56.287 -0.014 0.000 0.842 48 K CB 1.713 34.196 32.500 -0.028 0.000 1.392 48 K HN 0.048 nan 8.250 nan 0.000 0.436 49 K N 2.554 122.899 120.400 -0.091 0.000 2.322 49 K HA 0.337 4.657 4.320 0.000 0.000 0.283 49 K C 0.035 176.536 176.600 -0.166 0.000 1.042 49 K CA -0.405 55.752 56.287 -0.217 0.000 0.958 49 K CB 0.453 32.817 32.500 -0.227 0.000 0.984 49 K HN 0.624 nan 8.250 nan 0.000 0.473 50 I N -1.316 119.131 120.570 -0.205 0.000 2.785 50 I HA 0.472 4.642 4.170 0.000 0.000 0.302 50 I C -0.733 175.254 176.117 -0.218 0.000 1.069 50 I CA -1.341 59.857 61.300 -0.170 0.000 1.045 50 I CB 1.917 39.831 38.000 -0.143 0.000 1.236 50 I HN 0.103 nan 8.210 nan 0.000 0.429 51 V N 5.270 125.080 119.914 -0.173 0.000 2.394 51 V HA 0.296 4.416 4.120 0.000 0.000 0.282 51 V C 0.906 176.880 176.094 -0.199 0.000 1.031 51 V CA -0.374 61.816 62.300 -0.183 0.000 0.881 51 V CB 1.483 33.235 31.823 -0.119 0.000 0.982 51 V HN 0.805 nan 8.190 nan 0.000 0.451 52 I N 0.530 120.930 120.570 -0.283 0.000 4.018 52 I HA 0.465 4.635 4.170 0.000 0.000 0.337 52 I C 0.018 176.037 176.117 -0.163 0.000 1.327 52 I CA -0.111 61.024 61.300 -0.275 0.000 1.100 52 I CB 0.437 38.120 38.000 -0.528 0.000 1.025 52 I HN 0.668 nan 8.210 nan 0.000 0.396 53 D N -1.398 118.933 120.400 -0.116 0.000 2.643 53 D HA 0.170 4.810 4.640 0.000 0.000 0.283 53 D C -0.210 176.078 176.300 -0.019 0.000 1.242 53 D CA -0.564 53.420 54.000 -0.027 0.000 0.863 53 D CB 0.632 41.468 40.800 0.060 0.000 1.382 53 D HN -0.215 nan 8.370 nan 0.000 0.444 54 D N -0.286 120.115 120.400 0.003 0.000 2.264 54 D HA 0.041 4.681 4.640 0.000 0.000 0.208 54 D C 1.776 178.082 176.300 0.010 0.000 0.966 54 D CA 1.470 55.471 54.000 0.002 0.000 0.864 54 D CB -0.253 40.552 40.800 0.009 0.000 0.933 54 D HN 0.519 nan 8.370 nan 0.000 0.499 55 A N -0.238 122.599 122.820 0.028 0.000 2.119 55 A HA 0.333 4.653 4.320 0.000 0.000 0.217 55 A C 1.849 179.446 177.584 0.022 0.000 1.153 55 A CA 1.353 53.414 52.037 0.040 0.000 0.692 55 A CB -0.131 18.922 19.000 0.088 0.000 0.799 55 A HN 0.274 nan 8.150 nan 0.000 0.458 56 G N -1.872 106.926 108.800 -0.004 0.000 2.148 56 G HA2 -0.175 3.785 3.960 0.000 0.000 0.203 56 G HA3 -0.175 3.785 3.960 0.000 0.000 0.203 56 G C 0.259 175.127 174.900 -0.054 0.000 0.993 56 G CA 0.121 45.202 45.100 -0.031 0.000 0.661 56 G HN 0.547 nan 8.290 nan 0.000 0.518 57 T N 1.246 115.762 114.554 -0.064 0.000 2.908 57 T HA 0.346 4.696 4.350 0.000 0.000 0.301 57 T C 0.348 174.909 174.700 -0.232 0.000 1.019 57 T CA 0.716 62.736 62.100 -0.134 0.000 1.152 57 T CB 1.301 70.011 68.868 -0.264 0.000 0.966 57 T HN 0.407 nan 8.240 nan 0.000 0.540 58 E N 1.677 121.756 120.200 -0.202 0.000 2.214 58 E HA 0.583 4.933 4.350 0.000 0.000 0.274 58 E C -1.024 175.399 176.600 -0.295 0.000 0.977 58 E CA -0.703 55.551 56.400 -0.242 0.000 0.827 58 E CB 1.455 31.046 29.700 -0.182 0.000 1.130 58 E HN 0.270 nan 8.360 nan 0.000 0.394 59 V N 3.168 122.859 119.914 -0.372 0.000 2.760 59 V HA 0.144 4.264 4.120 0.000 0.000 0.309 59 V C -0.802 175.108 176.094 -0.307 0.000 1.077 59 V CA -0.785 61.301 62.300 -0.357 0.000 0.910 59 V CB 1.994 33.427 31.823 -0.649 0.000 1.008 59 V HN 0.703 nan 8.190 nan 0.000 0.424 60 H N 3.636 122.649 119.070 -0.095 0.000 3.008 60 H HA 0.473 5.029 4.556 -0.000 0.000 0.268 60 H C 0.426 175.674 175.328 -0.133 0.000 1.323 60 H CA 0.154 56.155 56.048 -0.079 0.000 1.401 60 H CB 1.115 30.862 29.762 -0.026 0.000 1.556 60 H HN 0.793 nan 8.280 nan 0.000 0.502 61 A N 4.041 126.816 122.820 -0.074 0.000 2.386 61 A HA 0.395 4.715 4.320 0.000 0.000 0.248 61 A C 0.447 177.954 177.584 -0.127 0.000 1.082 61 A CA -0.311 51.678 52.037 -0.080 0.000 0.789 61 A CB 0.443 19.410 19.000 -0.056 0.000 1.025 61 A HN 0.723 nan 8.150 nan 0.000 0.490 62 M N 2.063 121.548 119.600 -0.190 0.000 2.006 62 M HA 0.450 4.930 4.480 0.000 0.000 0.314 62 M C -0.273 175.841 176.300 -0.310 0.000 0.926 62 M CA 0.003 55.124 55.300 -0.299 0.000 0.906 62 M CB 1.523 33.892 32.600 -0.386 0.000 1.422 62 M HN 0.728 nan 8.290 nan 0.000 0.397 63 A N 3.050 125.715 122.820 -0.258 0.000 2.304 63 A HA 0.777 5.097 4.320 0.000 0.000 0.314 63 A C -0.916 176.592 177.584 -0.127 0.000 1.187 63 A CA -0.503 51.436 52.037 -0.164 0.000 0.810 63 A CB 0.463 19.433 19.000 -0.050 0.000 1.183 63 A HN 0.647 nan 8.150 nan 0.000 0.487 64 F N 2.236 122.188 119.950 0.004 0.000 2.541 64 F HA 0.162 4.689 4.527 -0.000 0.000 0.378 64 F C 1.420 177.253 175.800 0.055 0.000 1.068 64 F CA 1.089 59.112 58.000 0.038 0.000 1.199 64 F CB 0.189 39.272 39.000 0.138 0.000 1.091 64 F HN 0.847 nan 8.300 nan 0.000 0.555 65 N N 2.007 120.846 118.700 0.232 0.000 2.753 65 N HA -0.219 4.521 4.740 0.000 0.000 0.251 65 N C 0.990 176.569 175.510 0.115 0.000 1.097 65 N CA 1.323 54.470 53.050 0.161 0.000 0.786 65 N CB -1.095 37.500 38.487 0.179 0.000 1.137 65 N HN 1.127 nan 8.380 nan 0.000 0.566 66 G N -2.420 106.428 108.800 0.081 0.000 2.162 66 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 66 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 66 G C 0.155 175.086 174.900 0.052 0.000 0.976 66 G CA 1.512 46.640 45.100 0.047 0.000 0.655 66 G HN 1.399 nan 8.290 nan 0.000 0.533 67 T N -2.980 111.623 114.554 0.082 0.000 2.916 67 T HA 0.734 5.084 4.350 0.000 0.000 0.292 67 T C -0.715 174.030 174.700 0.075 0.000 1.055 67 T CA -0.502 61.643 62.100 0.075 0.000 1.009 67 T CB 3.045 71.970 68.868 0.095 0.000 1.118 67 T HN 0.846 nan 8.240 nan 0.000 0.497 68 V N 3.661 123.604 119.914 0.049 0.000 2.409 68 V HA 0.488 4.608 4.120 0.000 0.000 0.290 68 V C -2.121 173.966 176.094 -0.010 0.000 1.017 68 V CA -1.794 60.528 62.300 0.036 0.000 0.841 68 V CB 1.510 33.374 31.823 0.069 0.000 1.003 68 V HN 0.856 nan 8.190 nan 0.000 0.426 69 P HA 0.240 nan 4.420 nan 0.000 0.275 69 P C 0.326 177.694 177.300 0.113 0.000 1.266 69 P CA 0.004 63.105 63.100 0.002 0.000 0.793 69 P CB 1.035 32.697 31.700 -0.063 0.000 1.074 70 G N 0.395 109.304 108.800 0.183 0.000 2.636 70 G HA2 0.311 4.271 3.960 0.000 0.000 0.246 70 G HA3 0.311 4.271 3.960 0.000 0.000 0.246 70 G C -2.261 172.819 174.900 0.301 0.000 1.216 70 G CA -1.030 44.255 45.100 0.308 0.000 0.854 70 G HN 0.430 nan 8.290 nan 0.000 0.572 71 P HA 0.106 nan 4.420 nan 0.000 0.272 71 P C -0.458 176.970 177.300 0.213 0.000 1.223 71 P CA -0.516 62.748 63.100 0.272 0.000 0.784 71 P CB 1.220 33.054 31.700 0.223 0.000 0.923 72 L N 2.941 124.231 121.223 0.113 0.000 2.319 72 L HA 0.274 4.614 4.340 0.000 0.000 0.280 72 L C 0.246 177.108 176.870 -0.012 0.000 1.099 72 L CA 0.144 54.912 54.840 -0.120 0.000 0.828 72 L CB -0.133 41.758 42.059 -0.281 0.000 1.150 72 L HN 0.309 nan 8.230 nan 0.000 0.442 73 M N 5.086 124.631 119.600 -0.090 0.000 2.238 73 M HA 0.450 4.931 4.480 0.000 0.000 0.350 73 M C -0.984 175.304 176.300 -0.019 0.000 1.138 73 M CA -0.617 54.553 55.300 -0.216 0.000 1.040 73 M CB 1.706 33.783 32.600 -0.871 0.000 1.639 73 M HN 0.273 nan 8.290 nan 0.000 0.451 74 V N 4.627 124.714 119.914 0.289 0.000 2.448 74 V HA 0.726 4.846 4.120 0.000 0.000 0.295 74 V C -0.215 176.006 176.094 0.212 0.000 1.025 74 V CA -0.677 61.645 62.300 0.037 0.000 0.859 74 V CB 1.591 33.172 31.823 -0.404 0.000 0.988 74 V HN 0.760 nan 8.190 nan 0.000 0.431 75 V N 1.959 121.897 119.914 0.040 0.000 3.156 75 V HA 0.738 4.858 4.120 0.000 0.000 0.310 75 V C -1.080 174.927 176.094 -0.145 0.000 1.234 75 V CA -0.886 61.443 62.300 0.047 0.000 1.065 75 V CB 2.281 34.142 31.823 0.063 0.000 1.088 75 V HN 0.820 nan 8.190 nan 0.000 0.451 76 H N -0.296 118.808 119.070 0.055 0.000 2.616 76 H HA 0.562 5.118 4.556 -0.000 0.000 0.353 76 H C -0.227 175.110 175.328 0.015 0.000 1.170 76 H CA -0.279 55.799 56.048 0.050 0.000 1.212 76 H CB 1.414 31.202 29.762 0.044 0.000 1.653 76 H HN 0.913 nan 8.280 nan 0.000 0.537 77 Q N 1.246 121.135 119.800 0.148 0.000 2.283 77 Q HA -0.099 4.241 4.340 0.000 0.000 0.301 77 Q C -0.411 175.597 176.000 0.013 0.000 1.063 77 Q CA 0.610 56.454 55.803 0.068 0.000 0.952 77 Q CB 0.163 28.953 28.738 0.087 0.000 1.166 77 Q HN 0.732 nan 8.270 nan 0.000 0.381 78 D N 1.645 121.998 120.400 -0.078 0.000 3.006 78 D HA -0.161 4.479 4.640 0.000 0.000 0.205 78 D C -0.894 175.266 176.300 -0.234 0.000 1.075 78 D CA 1.102 55.003 54.000 -0.166 0.000 1.000 78 D CB -0.604 40.149 40.800 -0.078 0.000 1.097 78 D HN 0.591 nan 8.370 nan 0.000 0.426 79 D N -0.949 119.349 120.400 -0.169 0.000 2.411 79 D HA 0.348 4.988 4.640 0.000 0.000 0.251 79 D C 0.266 176.362 176.300 -0.341 0.000 1.201 79 D CA 0.081 54.017 54.000 -0.107 0.000 0.996 79 D CB 0.362 41.157 40.800 -0.009 0.000 1.101 79 D HN -0.013 nan 8.370 nan 0.000 0.504 80 Y N -0.004 120.200 120.300 -0.159 0.000 2.377 80 Y HA 0.414 4.964 4.550 0.000 0.000 0.339 80 Y C 0.029 175.725 175.900 -0.341 0.000 1.011 80 Y CA -0.811 57.129 58.100 -0.267 0.000 1.093 80 Y CB 1.434 39.781 38.460 -0.188 0.000 1.201 80 Y HN 0.094 nan 8.280 nan 0.000 0.455 81 L N 3.526 124.434 121.223 -0.526 0.000 2.265 81 L HA 0.475 4.815 4.340 0.000 0.000 0.289 81 L C -0.625 176.025 176.870 -0.366 0.000 1.033 81 L CA -0.371 54.175 54.840 -0.489 0.000 0.814 81 L CB 0.893 42.387 42.059 -0.943 0.000 1.203 81 L HN 0.717 nan 8.230 nan 0.000 0.423 82 E N 5.842 125.976 120.200 -0.110 0.000 2.141 82 E HA 0.302 4.652 4.350 0.000 0.000 0.259 82 E C -1.627 174.999 176.600 0.043 0.000 0.883 82 E CA -0.549 55.821 56.400 -0.049 0.000 0.744 82 E CB 1.312 30.981 29.700 -0.053 0.000 1.150 82 E HN 0.545 nan 8.360 nan 0.000 0.420 83 L N 4.458 125.722 121.223 0.068 0.000 2.296 83 L HA 0.465 4.805 4.340 0.000 0.000 0.286 83 L C -0.803 176.128 176.870 0.102 0.000 1.023 83 L CA -0.342 54.576 54.840 0.130 0.000 0.812 83 L CB 1.807 43.973 42.059 0.180 0.000 1.223 83 L HN 0.549 nan 8.230 nan 0.000 0.421 84 T N 5.990 120.599 114.554 0.092 0.000 2.738 84 T HA 0.351 4.701 4.350 0.000 0.000 0.298 84 T C -0.315 174.437 174.700 0.087 0.000 0.962 84 T CA -0.211 61.933 62.100 0.075 0.000 0.972 84 T CB 0.902 69.803 68.868 0.055 0.000 0.928 84 T HN 0.338 nan 8.240 nan 0.000 0.474 85 L N 5.872 127.151 121.223 0.093 0.000 2.296 85 L HA 0.656 4.996 4.340 0.000 0.000 0.286 85 L C -1.036 175.897 176.870 0.105 0.000 1.023 85 L CA -0.511 54.395 54.840 0.110 0.000 0.812 85 L CB 0.744 42.881 42.059 0.131 0.000 1.223 85 L HN 0.587 nan 8.230 nan 0.000 0.421 86 I N 4.563 125.195 120.570 0.104 0.000 2.433 86 I HA 0.382 4.552 4.170 0.000 0.000 0.292 86 I C -0.493 175.678 176.117 0.089 0.000 1.001 86 I CA -0.590 60.762 61.300 0.087 0.000 1.119 86 I CB 1.719 39.761 38.000 0.070 0.000 1.289 86 I HN 0.546 nan 8.210 nan 0.000 0.438 87 N N 8.198 126.952 118.700 0.091 0.000 2.621 87 N HA 0.412 5.152 4.740 0.000 0.000 0.237 87 N C -2.734 172.824 175.510 0.081 0.000 0.997 87 N CA -2.201 50.910 53.050 0.103 0.000 0.918 87 N CB 1.129 39.706 38.487 0.150 0.000 1.122 87 N HN 0.135 nan 8.380 nan 0.000 0.510 88 P HA 0.027 nan 4.420 nan 0.000 0.267 88 P C 0.604 177.935 177.300 0.053 0.000 1.200 88 P CA 0.056 63.187 63.100 0.051 0.000 0.772 88 P CB 0.505 32.230 31.700 0.041 0.000 0.855 89 E N 0.698 120.924 120.200 0.043 0.000 2.401 89 E HA -0.172 4.178 4.350 0.000 0.000 0.199 89 E C 0.786 177.408 176.600 0.037 0.000 1.023 89 E CA 1.504 57.927 56.400 0.039 0.000 0.859 89 E CB -0.874 28.845 29.700 0.031 0.000 0.780 89 E HN 0.492 nan 8.360 nan 0.000 0.523 90 T N -1.556 113.021 114.554 0.038 0.000 3.055 90 T HA -0.003 4.347 4.350 0.000 0.000 0.265 90 T C 0.846 175.571 174.700 0.042 0.000 1.111 90 T CA -0.034 62.087 62.100 0.035 0.000 1.118 90 T CB -0.179 68.708 68.868 0.031 0.000 0.909 90 T HN -0.036 nan 8.240 nan 0.000 0.501 91 N N 2.080 120.812 118.700 0.054 0.000 2.424 91 N HA 0.262 5.002 4.740 0.000 0.000 0.257 91 N C 1.400 176.949 175.510 0.064 0.000 1.250 91 N CA 0.532 53.626 53.050 0.073 0.000 0.946 91 N CB 1.389 39.947 38.487 0.119 0.000 1.175 91 N HN 0.480 nan 8.380 nan 0.000 0.477 92 T N -2.877 111.716 114.554 0.064 0.000 2.971 92 T HA 0.332 4.682 4.350 0.000 0.000 0.252 92 T C 0.748 175.459 174.700 0.018 0.000 1.022 92 T CA 0.096 62.218 62.100 0.038 0.000 0.980 92 T CB 0.057 68.943 68.868 0.030 0.000 1.044 92 T HN 0.209 nan 8.240 nan 0.000 0.501 93 L N 1.477 122.698 121.223 -0.004 0.000 2.322 93 L HA 0.619 4.959 4.340 0.000 0.000 0.269 93 L C 0.242 176.949 176.870 -0.272 0.000 1.012 93 L CA -1.420 53.346 54.840 -0.125 0.000 0.815 93 L CB 1.731 43.682 42.059 -0.180 0.000 1.295 93 L HN 0.142 nan 8.230 nan 0.000 0.438 94 M N 1.626 121.086 119.600 -0.233 0.000 2.250 94 M HA 0.314 4.794 4.480 0.000 0.000 0.344 94 M C -1.086 174.982 176.300 -0.387 0.000 1.150 94 M CA 0.372 55.560 55.300 -0.186 0.000 1.147 94 M CB 0.406 32.952 32.600 -0.090 0.000 1.498 94 M HN 0.544 nan 8.290 nan 0.000 0.461 95 H N 2.370 121.470 119.070 0.051 0.000 2.985 95 H HA 0.559 5.115 4.556 -0.000 0.000 0.360 95 H C -1.051 174.306 175.328 0.049 0.000 1.221 95 H CA -0.687 55.386 56.048 0.043 0.000 1.121 95 H CB 1.908 31.699 29.762 0.048 0.000 1.854 95 H HN 0.805 nan 8.280 nan 0.000 0.551 96 N N 0.456 119.280 118.700 0.208 0.000 3.344 96 N HA 0.419 5.159 4.740 0.000 0.000 0.296 96 N C -1.464 174.176 175.510 0.218 0.000 1.571 96 N CA -0.722 52.427 53.050 0.166 0.000 0.844 96 N CB 1.933 40.472 38.487 0.087 0.000 1.718 96 N HN 0.629 nan 8.380 nan 0.000 0.589 97 I N -0.461 120.180 120.570 0.119 0.000 2.656 97 I HA 0.441 4.611 4.170 0.000 0.000 0.292 97 I C -1.715 174.334 176.117 -0.114 0.000 1.144 97 I CA -0.588 60.712 61.300 -0.000 0.000 1.038 97 I CB 1.829 39.703 38.000 -0.208 0.000 1.244 97 I HN 0.666 nan 8.210 nan 0.000 0.420 98 N N 7.048 125.596 118.700 -0.252 0.000 2.442 98 N HA 0.395 5.135 4.740 0.000 0.000 0.274 98 N C -1.988 173.333 175.510 -0.315 0.000 1.002 98 N CA -0.260 52.649 53.050 -0.234 0.000 0.910 98 N CB 0.931 39.228 38.487 -0.317 0.000 1.244 98 N HN 0.342 nan 8.380 nan 0.000 0.492 99 F N 2.756 122.571 119.950 -0.225 0.000 2.391 99 F HA 0.309 4.836 4.527 -0.000 0.000 0.359 99 F C 1.833 177.536 175.800 -0.161 0.000 1.122 99 F CA -0.538 57.314 58.000 -0.247 0.000 1.120 99 F CB 0.999 39.662 39.000 -0.562 0.000 1.142 99 F HN 0.596 nan 8.300 nan 0.000 0.483 100 H N 1.894 120.982 119.070 0.029 0.000 2.518 100 H HA -0.096 4.460 4.556 0.000 0.000 0.289 100 H C 1.849 177.117 175.328 -0.101 0.000 1.051 100 H CA 0.570 56.654 56.048 0.059 0.000 1.280 100 H CB 0.473 30.378 29.762 0.237 0.000 1.380 100 H HN 0.755 nan 8.280 nan 0.000 0.566 101 A N 1.005 123.649 122.820 -0.295 0.000 2.119 101 A HA 0.269 4.589 4.320 0.000 0.000 0.216 101 A C 1.412 178.605 177.584 -0.652 0.000 1.152 101 A CA 0.499 51.921 52.037 -1.026 0.000 0.708 101 A CB 0.005 18.476 19.000 -0.882 0.000 0.805 101 A HN 0.311 nan 8.150 nan 0.000 0.460 102 A N -0.735 121.661 122.820 -0.707 0.000 2.279 102 A HA 0.603 4.923 4.320 0.000 0.000 0.303 102 A C -0.016 177.376 177.584 -0.321 0.000 1.108 102 A CA -0.117 51.458 52.037 -0.770 0.000 0.830 102 A CB 0.371 18.567 19.000 -1.340 0.000 1.106 102 A HN 0.155 nan 8.150 nan 0.000 0.493 103 T N 0.651 115.088 114.554 -0.195 0.000 2.815 103 T HA 0.675 5.025 4.350 0.000 0.000 0.289 103 T C 0.052 174.717 174.700 -0.058 0.000 1.000 103 T CA 0.558 62.602 62.100 -0.093 0.000 0.958 103 T CB 0.893 69.733 68.868 -0.047 0.000 0.944 103 T HN 2.146 nan 8.240 nan 0.000 0.442 104 G N 1.929 110.701 108.800 -0.048 0.000 2.515 104 G HA2 0.430 4.390 3.960 0.000 0.000 0.686 104 G HA3 0.430 4.390 3.960 0.000 0.000 0.686 104 G C 0.115 175.002 174.900 -0.021 0.000 1.274 104 G CA -0.321 44.765 45.100 -0.023 0.000 0.874 104 G HN 1.691 nan 8.290 nan 0.000 0.631 105 A N -0.380 122.437 122.820 -0.005 0.000 2.462 105 A HA 0.088 4.408 4.320 0.000 0.000 0.294 105 A C 1.573 179.157 177.584 -0.000 0.000 1.461 105 A CA 1.746 53.784 52.037 0.003 0.000 0.765 105 A CB -1.784 17.224 19.000 0.012 0.000 1.071 105 A HN 2.530 nan 8.150 nan 0.000 0.401 106 L N -3.565 117.655 121.223 -0.004 0.000 4.001 106 L HA -0.299 4.041 4.340 0.000 0.000 0.413 106 L C 1.617 178.480 176.870 -0.012 0.000 1.185 106 L CA 0.843 55.682 54.840 -0.001 0.000 0.963 106 L CB -1.900 40.166 42.059 0.012 0.000 1.976 106 L HN 2.377 nan 8.230 nan 0.000 0.939 107 G N -2.071 106.708 108.800 -0.035 0.000 2.157 107 G HA2 0.084 4.044 3.960 0.000 0.000 0.248 107 G HA3 0.084 4.044 3.960 0.000 0.000 0.248 107 G C 1.045 175.919 174.900 -0.042 0.000 0.979 107 G CA 0.498 45.561 45.100 -0.062 0.000 0.650 107 G HN 1.726 nan 8.290 nan 0.000 0.529 108 G N -1.604 107.191 108.800 -0.009 0.000 2.255 108 G HA2 0.155 4.115 3.960 0.000 0.000 0.196 108 G HA3 0.155 4.115 3.960 0.000 0.000 0.196 108 G C 1.899 176.828 174.900 0.048 0.000 0.998 108 G CA 1.091 46.217 45.100 0.043 0.000 0.656 108 G HN 1.810 nan 8.290 nan 0.000 0.490 109 G N 0.918 109.731 108.800 0.021 0.000 2.432 109 G HA2 0.205 4.165 3.960 0.000 0.000 0.219 109 G HA3 0.205 4.165 3.960 0.000 0.000 0.219 109 G C 1.714 176.632 174.900 0.031 0.000 1.135 109 G CA 1.766 46.881 45.100 0.024 0.000 0.767 109 G HN 1.468 nan 8.290 nan 0.000 0.550 110 G N 0.120 108.935 108.800 0.025 0.000 2.559 110 G HA2 0.091 4.051 3.960 0.000 0.000 0.216 110 G HA3 0.091 4.051 3.960 0.000 0.000 0.216 110 G C 1.362 176.280 174.900 0.030 0.000 1.126 110 G CA 0.319 45.434 45.100 0.024 0.000 0.778 110 G HN 0.455 nan 8.290 nan 0.000 0.543 111 L N 0.402 121.649 121.223 0.040 0.000 2.858 111 L HA 0.211 4.551 4.340 0.000 0.000 0.251 111 L C 1.550 178.454 176.870 0.056 0.000 1.149 111 L CA 0.651 55.518 54.840 0.045 0.000 0.955 111 L CB 0.727 42.815 42.059 0.048 0.000 1.289 111 L HN 0.207 nan 8.230 nan 0.000 0.542 112 T N -4.855 109.737 114.554 0.063 0.000 3.252 112 T HA 0.226 4.576 4.350 0.000 0.000 0.286 112 T C 0.309 175.055 174.700 0.077 0.000 1.013 112 T CA -0.406 61.741 62.100 0.078 0.000 0.914 112 T CB -0.063 68.865 68.868 0.101 0.000 1.131 112 T HN 0.056 nan 8.240 nan 0.000 0.529 113 E N 2.577 122.810 120.200 0.056 0.000 2.220 113 E HA 0.333 4.683 4.350 0.000 0.000 0.272 113 E C -0.011 176.620 176.600 0.051 0.000 1.099 113 E CA -0.221 56.207 56.400 0.047 0.000 0.907 113 E CB 0.334 30.048 29.700 0.024 0.000 1.022 113 E HN 0.702 nan 8.360 nan 0.000 0.428 114 I N 0.620 121.231 120.570 0.070 0.000 2.436 114 I HA 0.411 4.581 4.170 0.000 0.000 0.289 114 I C -0.347 175.809 176.117 0.064 0.000 1.010 114 I CA -0.995 60.348 61.300 0.071 0.000 1.098 114 I CB 1.577 39.632 38.000 0.093 0.000 1.266 114 I HN 0.182 nan 8.210 nan 0.000 0.434 115 N N 5.712 124.439 118.700 0.045 0.000 2.445 115 N HA 0.395 5.135 4.740 0.000 0.000 0.264 115 N C -2.603 172.940 175.510 0.054 0.000 1.227 115 N CA -1.271 51.800 53.050 0.034 0.000 0.963 115 N CB 0.556 39.055 38.487 0.020 0.000 1.188 115 N HN 0.440 nan 8.380 nan 0.000 0.491 116 P HA 0.023 nan 4.420 nan 0.000 0.264 116 P C 0.477 177.806 177.300 0.048 0.000 1.183 116 P CA 0.984 64.121 63.100 0.062 0.000 0.763 116 P CB 0.465 32.196 31.700 0.052 0.000 0.807 117 G N 1.415 110.246 108.800 0.051 0.000 2.175 117 G HA2 -0.192 3.768 3.960 0.000 0.000 0.244 117 G HA3 -0.192 3.768 3.960 0.000 0.000 0.244 117 G C -0.088 174.837 174.900 0.041 0.000 0.982 117 G CA -0.292 44.832 45.100 0.041 0.000 0.641 117 G HN 0.546 nan 8.290 nan 0.000 0.527 118 E N -0.094 120.136 120.200 0.050 0.000 2.320 118 E HA 0.670 5.020 4.350 0.000 0.000 0.264 118 E C -0.014 176.621 176.600 0.059 0.000 0.923 118 E CA -0.871 55.559 56.400 0.049 0.000 0.796 118 E CB 1.690 31.418 29.700 0.047 0.000 1.262 118 E HN 0.475 nan 8.360 nan 0.000 0.428 119 K N -0.414 120.019 120.400 0.055 0.000 2.466 119 K HA 0.754 5.074 4.320 0.000 0.000 0.260 119 K C -1.021 175.614 176.600 0.059 0.000 1.011 119 K CA -0.755 55.569 56.287 0.061 0.000 0.871 119 K CB 2.430 34.962 32.500 0.053 0.000 1.404 119 K HN 0.411 nan 8.250 nan 0.000 0.450 120 T N 0.172 114.765 114.554 0.065 0.000 2.840 120 T HA 0.507 4.857 4.350 0.000 0.000 0.317 120 T C -1.814 172.926 174.700 0.066 0.000 1.401 120 T CA -0.804 61.334 62.100 0.062 0.000 1.028 120 T CB 1.021 69.932 68.868 0.071 0.000 1.317 120 T HN 0.576 nan 8.240 nan 0.000 0.495 121 I N 3.745 124.349 120.570 0.057 0.000 2.439 121 I HA 0.515 4.685 4.170 0.000 0.000 0.285 121 I C -1.100 175.054 176.117 0.061 0.000 1.021 121 I CA -0.916 60.417 61.300 0.055 0.000 1.091 121 I CB 1.798 39.818 38.000 0.033 0.000 1.242 121 I HN 0.416 nan 8.210 nan 0.000 0.439 122 L N 7.428 128.701 121.223 0.084 0.000 2.329 122 L HA 0.617 4.957 4.340 0.000 0.000 0.279 122 L C -0.577 176.339 176.870 0.077 0.000 1.014 122 L CA -0.168 54.732 54.840 0.100 0.000 0.814 122 L CB 1.515 43.670 42.059 0.161 0.000 1.257 122 L HN 0.594 nan 8.230 nan 0.000 0.424 123 R N 4.659 125.203 120.500 0.074 0.000 2.561 123 R HA 0.659 4.999 4.340 0.000 0.000 0.297 123 R C -1.868 174.507 176.300 0.125 0.000 0.969 123 R CA -0.561 55.559 56.100 0.033 0.000 0.879 123 R CB 1.257 31.563 30.300 0.010 0.000 1.178 123 R HN 0.677 nan 8.270 nan 0.000 0.445 124 F N 0.736 120.652 119.950 -0.057 0.000 2.613 124 F HA 0.494 5.021 4.527 -0.000 0.000 0.310 124 F C -1.335 174.405 175.800 -0.100 0.000 1.085 124 F CA -1.236 56.719 58.000 -0.075 0.000 0.945 124 F CB 1.339 40.225 39.000 -0.191 0.000 1.298 124 F HN 0.288 nan 8.300 nan 0.000 0.455 125 K N 2.283 122.686 120.400 0.005 0.000 2.258 125 K HA 0.668 4.988 4.320 0.000 0.000 0.284 125 K C -0.381 176.125 176.600 -0.156 0.000 1.051 125 K CA -0.492 55.563 56.287 -0.387 0.000 0.923 125 K CB 1.169 33.443 32.500 -0.377 0.000 1.046 125 K HN 0.930 nan 8.250 nan 0.000 0.474 126 A N 3.981 126.622 122.820 -0.298 0.000 3.004 126 A HA 0.066 4.386 4.320 0.000 0.000 0.286 126 A C 1.086 178.610 177.584 -0.100 0.000 1.632 126 A CA -0.316 51.650 52.037 -0.118 0.000 1.339 126 A CB -0.622 18.278 19.000 -0.165 0.000 1.136 126 A HN 0.931 nan 8.150 nan 0.000 0.577 127 T N -1.178 113.333 114.554 -0.071 0.000 2.995 127 T HA 0.050 4.400 4.350 0.000 0.000 0.269 127 T C 0.646 175.353 174.700 0.012 0.000 1.091 127 T CA 0.952 63.026 62.100 -0.044 0.000 1.128 127 T CB -0.220 68.628 68.868 -0.033 0.000 0.891 127 T HN 0.524 nan 8.240 nan 0.000 0.492 128 K N 2.492 122.915 120.400 0.037 0.000 2.345 128 K HA 0.468 4.788 4.320 0.000 0.000 0.255 128 K C -3.037 173.714 176.600 0.251 0.000 0.934 128 K CA -2.491 53.885 56.287 0.148 0.000 0.801 128 K CB 2.250 34.886 32.500 0.226 0.000 1.137 128 K HN 0.076 nan 8.250 nan 0.000 0.424 129 P HA 0.324 nan 4.420 nan 0.000 0.285 129 P C -0.280 177.060 177.300 0.067 0.000 1.259 129 P CA -0.021 63.236 63.100 0.263 0.000 0.794 129 P CB 1.595 33.464 31.700 0.282 0.000 0.940 130 G N 1.156 109.859 108.800 -0.163 0.000 2.359 130 G HA2 0.326 4.286 3.960 0.000 0.000 0.293 130 G HA3 0.326 4.286 3.960 0.000 0.000 0.293 130 G C -1.192 173.301 174.900 -0.680 0.000 1.300 130 G CA -0.341 44.037 45.100 -1.205 0.000 0.888 130 G HN 0.498 nan 8.290 nan 0.000 0.541 131 V N -2.116 117.316 119.914 -0.804 0.000 2.532 131 V HA 0.941 5.061 4.120 0.000 0.000 0.295 131 V C -0.539 175.316 176.094 -0.398 0.000 1.041 131 V CA -0.999 61.114 62.300 -0.312 0.000 0.926 131 V CB 1.071 32.771 31.823 -0.205 0.000 0.992 131 V HN 0.799 nan 8.190 nan 0.000 0.457 132 F N 1.313 121.223 119.950 -0.065 0.000 2.588 132 F HA 0.661 5.188 4.527 0.000 0.000 0.310 132 F C 0.065 175.849 175.800 -0.027 0.000 1.082 132 F CA -1.014 56.990 58.000 0.007 0.000 0.929 132 F CB 2.266 41.312 39.000 0.075 0.000 1.254 132 F HN 0.419 nan 8.300 nan 0.000 0.455 133 V N 2.335 122.317 119.914 0.113 0.000 2.881 133 V HA 0.190 4.310 4.120 0.000 0.000 0.303 133 V C -0.877 175.090 176.094 -0.212 0.000 1.070 133 V CA -0.230 61.986 62.300 -0.140 0.000 1.074 133 V CB 1.073 32.743 31.823 -0.254 0.000 1.012 133 V HN 0.640 nan 8.190 nan 0.000 0.482 134 Y N 2.320 122.464 120.300 -0.259 0.000 2.512 134 Y HA 0.867 5.417 4.550 0.000 0.000 0.348 134 Y C -0.648 175.112 175.900 -0.232 0.000 0.990 134 Y CA -1.457 56.378 58.100 -0.440 0.000 1.033 134 Y CB 1.364 39.367 38.460 -0.761 0.000 1.259 134 Y HN 0.863 nan 8.280 nan 0.000 0.461 135 H N 0.146 119.220 119.070 0.007 0.000 3.003 135 H HA 0.512 5.068 4.556 -0.000 0.000 0.327 135 H C -1.528 173.956 175.328 0.260 0.000 1.353 135 H CA -1.518 54.639 56.048 0.182 0.000 1.142 135 H CB 0.794 30.583 29.762 0.044 0.000 1.864 135 H HN 1.133 nan 8.280 nan 0.000 0.529 136 C N 1.837 121.436 119.300 0.497 0.000 2.605 136 C HA 0.812 5.272 4.460 0.000 0.000 0.404 136 C C 0.615 175.798 174.990 0.321 0.000 1.284 136 C CA 0.635 59.857 59.018 0.340 0.000 2.199 136 C CB -0.908 26.978 27.740 0.244 0.000 2.647 136 C HN 1.029 nan 8.230 nan 0.000 0.604 137 A N 6.325 129.238 122.820 0.155 0.000 3.307 137 A HA 0.533 4.853 4.320 0.000 0.000 0.289 137 A C -2.974 174.617 177.584 0.012 0.000 1.138 137 A CA -0.686 51.433 52.037 0.136 0.000 0.860 137 A CB 0.243 19.368 19.000 0.208 0.000 1.318 137 A HN 0.718 nan 8.150 nan 0.000 0.551 138 P HA 0.389 nan 4.420 nan 0.000 0.282 138 P C -2.698 174.568 177.300 -0.058 0.000 1.262 138 P CA -1.178 61.841 63.100 -0.136 0.000 0.773 138 P CB 0.276 31.782 31.700 -0.323 0.000 0.879 139 P HA -0.017 nan 4.420 nan 0.000 0.261 139 P C 1.154 178.458 177.300 0.006 0.000 1.173 139 P CA 1.541 64.644 63.100 0.005 0.000 0.760 139 P CB 0.007 31.709 31.700 0.004 0.000 0.783 140 G N 2.859 111.677 108.800 0.029 0.000 2.225 140 G HA2 -0.270 3.690 3.960 0.000 0.000 0.254 140 G HA3 -0.270 3.690 3.960 0.000 0.000 0.254 140 G C 0.470 175.419 174.900 0.082 0.000 0.988 140 G CA 0.143 45.266 45.100 0.038 0.000 0.625 140 G HN 0.524 nan 8.290 nan 0.000 0.527 141 M N 0.760 120.422 119.600 0.105 0.000 3.262 141 M HA 0.255 4.735 4.480 0.000 0.000 0.450 141 M C 1.677 178.137 176.300 0.266 0.000 1.524 141 M CA -0.030 55.424 55.300 0.256 0.000 0.770 141 M CB 0.948 33.744 32.600 0.326 0.000 1.459 141 M HN 0.033 nan 8.290 nan 0.000 0.517 142 V N 2.392 122.404 119.914 0.163 0.000 2.220 142 V HA -0.171 3.949 4.120 0.000 0.000 0.246 142 V C -0.262 175.946 176.094 0.191 0.000 1.049 142 V CA 2.326 64.716 62.300 0.150 0.000 1.003 142 V CB -1.667 30.229 31.823 0.122 0.000 0.634 142 V HN 0.329 nan 8.190 nan 0.000 0.444 143 P HA -0.206 nan 4.420 nan 0.000 0.218 143 P C 1.454 178.891 177.300 0.228 0.000 1.149 143 P CA 1.725 64.902 63.100 0.128 0.000 0.817 143 P CB -0.196 31.535 31.700 0.052 0.000 0.785 144 W N 1.321 122.700 121.300 0.131 0.000 2.363 144 W HA -0.155 4.505 4.660 -0.000 0.000 0.296 144 W C 2.440 179.069 176.519 0.185 0.000 1.212 144 W CA 1.543 58.982 57.345 0.157 0.000 1.260 144 W CB -1.216 28.413 29.460 0.281 0.000 1.131 144 W HN 0.097 nan 8.180 nan 0.000 0.530 145 H N -1.459 117.628 119.070 0.029 0.000 2.363 145 H HA -0.122 4.434 4.556 -0.000 0.000 0.301 145 H C 2.195 177.475 175.328 -0.080 0.000 1.074 145 H CA 1.901 57.868 56.048 -0.135 0.000 1.354 145 H CB -0.402 29.363 29.762 0.005 0.000 1.397 145 H HN -0.016 nan 8.280 nan 0.000 0.516 146 V N 1.362 121.349 119.914 0.122 0.000 2.295 146 V HA -0.194 3.926 4.120 0.000 0.000 0.246 146 V C 2.661 178.751 176.094 -0.006 0.000 1.049 146 V CA 1.704 64.023 62.300 0.032 0.000 1.024 146 V CB -0.477 31.309 31.823 -0.062 0.000 0.648 146 V HN 0.381 nan 8.190 nan 0.000 0.447 147 V N -2.866 117.071 119.914 0.038 0.000 3.510 147 V HA 0.111 4.231 4.120 0.000 0.000 0.270 147 V C 1.555 177.725 176.094 0.128 0.000 1.201 147 V CA 1.366 63.716 62.300 0.083 0.000 1.166 147 V CB -0.173 31.795 31.823 0.241 0.000 0.825 147 V HN 0.403 nan 8.190 nan 0.000 0.484 148 S N 0.751 116.460 115.700 0.014 0.000 2.577 148 S HA 0.497 4.967 4.470 0.000 0.000 0.219 148 S C 1.559 176.194 174.600 0.059 0.000 0.962 148 S CA 0.616 58.822 58.200 0.010 0.000 0.921 148 S CB 0.327 63.317 63.200 -0.350 0.000 0.789 148 S HN 1.300 nan 8.310 nan 0.000 0.497 149 G N 1.653 110.460 108.800 0.012 0.000 2.157 149 G HA2 -0.255 3.705 3.960 0.000 0.000 0.239 149 G HA3 -0.255 3.705 3.960 0.000 0.000 0.239 149 G C 0.209 175.085 174.900 -0.039 0.000 0.982 149 G CA 0.059 45.148 45.100 -0.019 0.000 0.650 149 G HN 0.486 nan 8.290 nan 0.000 0.527 150 M N 1.638 121.196 119.600 -0.070 0.000 3.586 150 M HA 0.418 4.898 4.480 0.000 0.000 0.225 150 M C 0.293 176.692 176.300 0.165 0.000 1.428 150 M CA 0.217 55.446 55.300 -0.118 0.000 1.613 150 M CB -0.667 31.784 32.600 -0.248 0.000 1.063 150 M HN 0.582 nan 8.290 nan 0.000 0.593 151 N N 0.065 118.892 118.700 0.212 0.000 2.859 151 N HA 0.856 5.596 4.740 0.000 0.000 0.250 151 N C -0.851 174.582 175.510 -0.129 0.000 1.341 151 N CA -0.846 52.279 53.050 0.126 0.000 0.881 151 N CB 1.289 39.793 38.487 0.028 0.000 1.516 151 N HN 0.189 nan 8.380 nan 0.000 0.503 152 G N -0.749 107.623 108.800 -0.713 0.000 2.772 152 G HA2 0.910 4.870 3.960 0.000 0.000 0.284 152 G HA3 0.910 4.870 3.960 0.000 0.000 0.284 152 G C -1.751 172.600 174.900 -0.915 0.000 1.217 152 G CA -0.286 44.322 45.100 -0.820 0.000 0.831 152 G HN 1.102 nan 8.290 nan 0.000 0.523 153 A N -0.993 121.357 122.820 -0.782 0.000 2.609 153 A HA 0.824 5.144 4.320 0.000 0.000 0.291 153 A C -1.081 176.438 177.584 -0.109 0.000 1.096 153 A CA -0.156 51.644 52.037 -0.395 0.000 0.684 153 A CB 1.203 19.951 19.000 -0.421 0.000 1.282 153 A HN 1.899 nan 8.150 nan 0.000 0.412 154 I N -1.915 118.690 120.570 0.060 0.000 3.042 154 I HA 0.852 5.022 4.170 0.000 0.000 0.310 154 I C -0.801 175.342 176.117 0.044 0.000 1.117 154 I CA -1.138 60.203 61.300 0.068 0.000 1.003 154 I CB 2.304 40.419 38.000 0.192 0.000 1.228 154 I HN 0.792 nan 8.210 nan 0.000 0.443 155 M N 4.634 124.232 119.600 -0.004 0.000 2.190 155 M HA 0.555 5.035 4.480 0.000 0.000 0.312 155 M C -1.921 174.415 176.300 0.060 0.000 0.990 155 M CA -0.686 54.631 55.300 0.029 0.000 0.927 155 M CB 1.872 34.443 32.600 -0.047 0.000 1.571 155 M HN 0.542 nan 8.290 nan 0.000 0.427 156 V N 6.811 126.824 119.914 0.164 0.000 2.277 156 V HA 0.335 4.455 4.120 0.000 0.000 0.269 156 V C -0.056 176.162 176.094 0.207 0.000 1.036 156 V CA -0.549 61.834 62.300 0.137 0.000 0.821 156 V CB 0.711 32.646 31.823 0.186 0.000 1.052 156 V HN 0.827 nan 8.190 nan 0.000 0.462 157 L N 7.106 128.349 121.223 0.033 0.000 2.397 157 L HA 0.362 4.702 4.340 0.000 0.000 0.271 157 L C -2.099 174.856 176.870 0.141 0.000 1.148 157 L CA -1.559 53.303 54.840 0.037 0.000 0.825 157 L CB 1.129 43.074 42.059 -0.191 0.000 1.117 157 L HN 0.358 nan 8.230 nan 0.000 0.456 158 P HA 0.095 nan 4.420 nan 0.000 0.269 158 P C 0.016 177.445 177.300 0.216 0.000 1.215 158 P CA -0.206 62.983 63.100 0.148 0.000 0.780 158 P CB 0.512 32.261 31.700 0.081 0.000 0.898 159 R N 1.966 122.560 120.500 0.157 0.000 2.152 159 R HA -0.128 4.212 4.340 0.000 0.000 0.232 159 R C 1.412 177.740 176.300 0.046 0.000 1.117 159 R CA 1.164 57.320 56.100 0.093 0.000 0.981 159 R CB -0.243 30.069 30.300 0.019 0.000 0.870 159 R HN 0.628 nan 8.270 nan 0.000 0.451 160 E N 0.849 121.095 120.200 0.077 0.000 2.437 160 E HA 0.100 4.450 4.350 0.000 0.000 0.189 160 E C 0.592 177.291 176.600 0.165 0.000 1.054 160 E CA 0.586 57.048 56.400 0.104 0.000 0.874 160 E CB 0.092 29.852 29.700 0.100 0.000 1.011 160 E HN 0.264 nan 8.360 nan 0.000 0.474 161 G N 1.014 109.884 108.800 0.116 0.000 2.760 161 G HA2 -0.240 3.720 3.960 0.000 0.000 0.246 161 G HA3 -0.240 3.720 3.960 0.000 0.000 0.246 161 G C -0.526 174.368 174.900 -0.010 0.000 1.359 161 G CA -0.242 44.873 45.100 0.026 0.000 0.861 161 G HN 0.223 nan 8.290 nan 0.000 0.541 162 L N 0.457 121.575 121.223 -0.175 0.000 2.418 162 L HA 0.684 5.024 4.340 0.000 0.000 0.265 162 L C 0.560 177.297 176.870 -0.222 0.000 1.143 162 L CA -0.564 54.132 54.840 -0.239 0.000 0.809 162 L CB 1.215 43.076 42.059 -0.331 0.000 1.124 162 L HN 0.708 nan 8.230 nan 0.000 0.456 163 H N -1.198 117.815 119.070 -0.095 0.000 2.980 163 H HA 0.290 4.845 4.556 -0.000 0.000 0.367 163 H C -0.856 174.452 175.328 -0.033 0.000 1.206 163 H CA -0.951 55.049 56.048 -0.079 0.000 1.126 163 H CB 1.369 31.105 29.762 -0.044 0.000 1.838 163 H HN 0.611 nan 8.280 nan 0.000 0.552 164 D N -0.193 120.161 120.400 -0.077 0.000 2.440 164 D HA 0.121 4.761 4.640 0.000 0.000 0.269 164 D C 1.592 177.902 176.300 0.018 0.000 1.249 164 D CA -0.158 53.738 54.000 -0.173 0.000 1.055 164 D CB -0.051 40.531 40.800 -0.364 0.000 1.104 164 D HN 0.639 nan 8.370 nan 0.000 0.561 165 G N -1.139 107.667 108.800 0.010 0.000 2.471 165 G HA2 -0.173 3.787 3.960 0.000 0.000 0.219 165 G HA3 -0.173 3.787 3.960 0.000 0.000 0.219 165 G C 1.037 175.959 174.900 0.037 0.000 1.125 165 G CA 0.286 45.411 45.100 0.041 0.000 0.775 165 G HN 0.317 nan 8.290 nan 0.000 0.548 166 K N 0.101 120.517 120.400 0.027 0.000 2.397 166 K HA 0.251 4.571 4.320 0.000 0.000 0.202 166 K C 1.457 178.074 176.600 0.028 0.000 1.022 166 K CA 0.363 56.663 56.287 0.022 0.000 1.141 166 K CB 0.625 33.135 32.500 0.016 0.000 0.857 166 K HN 0.326 nan 8.250 nan 0.000 0.514 167 G N 1.415 110.245 108.800 0.050 0.000 2.175 167 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 167 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 167 G C -0.022 174.984 174.900 0.177 0.000 0.982 167 G CA -0.102 45.048 45.100 0.084 0.000 0.641 167 G HN 0.222 nan 8.290 nan 0.000 0.527 168 K N 1.359 121.799 120.400 0.065 0.000 2.298 168 K HA 0.685 5.005 4.320 0.000 0.000 0.280 168 K C 0.851 177.369 176.600 -0.138 0.000 1.032 168 K CA 0.668 56.947 56.287 -0.014 0.000 0.958 168 K CB 1.062 33.524 32.500 -0.064 0.000 0.978 168 K HN 0.721 nan 8.250 nan 0.000 0.472 169 A N 3.805 126.476 122.820 -0.249 0.000 2.462 169 A HA 0.287 4.607 4.320 0.000 0.000 0.243 169 A C -0.558 176.787 177.584 -0.399 0.000 1.076 169 A CA -0.052 51.673 52.037 -0.519 0.000 0.773 169 A CB -0.098 18.658 19.000 -0.407 0.000 1.010 169 A HN 0.656 nan 8.150 nan 0.000 0.493 170 L N 2.540 123.496 121.223 -0.444 0.000 2.343 170 L HA 0.399 4.739 4.340 0.000 0.000 0.278 170 L C -0.458 176.323 176.870 -0.147 0.000 0.996 170 L CA -0.211 54.360 54.840 -0.449 0.000 0.831 170 L CB 2.146 43.738 42.059 -0.778 0.000 1.232 170 L HN 0.717 nan 8.230 nan 0.000 0.413 171 T N 1.915 116.496 114.554 0.046 0.000 2.815 171 T HA 0.415 4.765 4.350 0.000 0.000 0.289 171 T C -0.540 174.299 174.700 0.231 0.000 1.000 171 T CA -0.460 61.657 62.100 0.028 0.000 0.958 171 T CB 0.496 69.316 68.868 -0.081 0.000 0.944 171 T HN 0.291 nan 8.240 nan 0.000 0.442 172 Y N 0.839 121.289 120.300 0.251 0.000 2.301 172 Y HA 0.498 5.048 4.550 -0.000 0.000 0.328 172 Y C 0.752 176.638 175.900 -0.023 0.000 1.242 172 Y CA -1.052 57.054 58.100 0.010 0.000 1.323 172 Y CB 0.537 38.944 38.460 -0.089 0.000 1.266 172 Y HN 0.407 nan 8.280 nan 0.000 0.527 173 D N 0.624 121.095 120.400 0.118 0.000 2.240 173 D HA 0.075 4.715 4.640 0.000 0.000 0.206 173 D C -0.077 176.285 176.300 0.102 0.000 0.963 173 D CA 1.015 55.053 54.000 0.064 0.000 0.863 173 D CB 0.382 41.202 40.800 0.033 0.000 0.973 173 D HN 0.549 nan 8.370 nan 0.000 0.501 174 K N -0.041 120.439 120.400 0.134 0.000 2.512 174 K HA 0.582 4.902 4.320 0.000 0.000 0.263 174 K C -1.403 175.159 176.600 -0.065 0.000 0.966 174 K CA -0.668 55.630 56.287 0.017 0.000 0.851 174 K CB 3.191 35.640 32.500 -0.084 0.000 1.395 174 K HN -0.141 nan 8.250 nan 0.000 0.440 175 I N 1.620 122.064 120.570 -0.211 0.000 2.619 175 I HA 0.447 4.617 4.170 0.000 0.000 0.292 175 I C -1.866 174.061 176.117 -0.317 0.000 1.100 175 I CA -0.667 60.454 61.300 -0.298 0.000 1.043 175 I CB 1.229 39.030 38.000 -0.332 0.000 1.239 175 I HN 0.577 nan 8.210 nan 0.000 0.420 176 Y N 6.103 126.373 120.300 -0.050 0.000 2.499 176 Y HA 0.447 4.997 4.550 -0.000 0.000 0.347 176 Y C -1.175 174.712 175.900 -0.023 0.000 0.987 176 Y CA -0.563 57.487 58.100 -0.083 0.000 1.044 176 Y CB 1.861 40.223 38.460 -0.163 0.000 1.245 176 Y HN 0.428 nan 8.280 nan 0.000 0.461 177 Y N 2.566 122.868 120.300 0.004 0.000 2.345 177 Y HA 0.666 5.215 4.550 -0.000 0.000 0.331 177 Y C -1.535 174.270 175.900 -0.158 0.000 0.959 177 Y CA -1.829 56.230 58.100 -0.068 0.000 1.204 177 Y CB 0.829 39.259 38.460 -0.051 0.000 1.135 177 Y HN 0.345 nan 8.280 nan 0.000 0.477 178 V N 6.571 126.194 119.914 -0.485 0.000 2.311 178 V HA 0.537 4.657 4.120 0.000 0.000 0.275 178 V C 0.527 176.073 176.094 -0.912 0.000 1.022 178 V CA -0.426 61.420 62.300 -0.757 0.000 0.830 178 V CB 1.036 32.381 31.823 -0.797 0.000 1.012 178 V HN 0.990 nan 8.190 nan 0.000 0.452 179 G N 3.572 111.808 108.800 -0.940 0.000 2.322 179 G HA2 0.526 4.486 3.960 0.000 0.000 0.309 179 G HA3 0.526 4.486 3.960 0.000 0.000 0.309 179 G C -0.495 174.243 174.900 -0.269 0.000 1.121 179 G CA -0.316 44.432 45.100 -0.588 0.000 0.886 179 G HN 0.712 nan 8.290 nan 0.000 0.447 180 E N 1.415 121.546 120.200 -0.116 0.000 2.175 180 E HA 0.424 4.774 4.350 0.000 0.000 0.278 180 E C -0.705 175.850 176.600 -0.075 0.000 0.969 180 E CA -0.685 55.759 56.400 0.074 0.000 0.796 180 E CB 1.230 31.113 29.700 0.305 0.000 1.104 180 E HN 0.346 nan 8.360 nan 0.000 0.395 181 Q N 3.547 123.232 119.800 -0.193 0.000 2.330 181 Q HA 0.214 4.554 4.340 0.000 0.000 0.269 181 Q C -1.768 173.941 176.000 -0.484 0.000 1.022 181 Q CA -0.822 54.734 55.803 -0.411 0.000 0.796 181 Q CB 1.361 29.684 28.738 -0.692 0.000 1.271 181 Q HN 0.549 nan 8.270 nan 0.000 0.450 182 D N 3.325 123.491 120.400 -0.390 0.000 2.274 182 D HA 0.307 4.947 4.640 0.000 0.000 0.239 182 D C -0.814 175.230 176.300 -0.427 0.000 1.104 182 D CA -0.168 53.630 54.000 -0.336 0.000 0.840 182 D CB 0.466 41.185 40.800 -0.135 0.000 1.100 182 D HN 0.222 nan 8.370 nan 0.000 0.477 183 F N 0.982 120.747 119.950 -0.309 0.000 2.492 183 F HA 0.363 4.890 4.527 0.000 0.000 0.327 183 F C -0.394 175.119 175.800 -0.478 0.000 1.079 183 F CA -1.051 56.810 58.000 -0.232 0.000 0.967 183 F CB 1.525 40.400 39.000 -0.208 0.000 1.169 183 F HN 0.197 nan 8.300 nan 0.000 0.472 184 Y N 1.718 122.177 120.300 0.265 0.000 2.787 184 Y HA 0.483 5.033 4.550 -0.000 0.000 0.352 184 Y C -0.601 175.404 175.900 0.175 0.000 1.027 184 Y CA -0.944 57.269 58.100 0.188 0.000 1.219 184 Y CB 0.946 39.489 38.460 0.138 0.000 1.110 184 Y HN 0.140 nan 8.280 nan 0.000 0.614 185 V N 4.537 124.588 119.914 0.230 0.000 2.406 185 V HA 0.329 4.449 4.120 0.000 0.000 0.272 185 V C -2.107 174.201 176.094 0.356 0.000 1.043 185 V CA -2.299 60.130 62.300 0.215 0.000 0.915 185 V CB 1.163 32.973 31.823 -0.023 0.000 0.988 185 V HN 0.413 nan 8.190 nan 0.000 0.466 186 P HA 0.265 nan 4.420 nan 0.000 0.267 186 P C -0.422 177.050 177.300 0.286 0.000 1.200 186 P CA 0.017 63.294 63.100 0.294 0.000 0.772 186 P CB 0.568 32.472 31.700 0.341 0.000 0.855 187 R N 1.378 121.973 120.500 0.158 0.000 2.803 187 R HA 0.387 4.727 4.340 0.000 0.000 0.276 187 R C -0.050 176.257 176.300 0.012 0.000 0.978 187 R CA -0.799 55.319 56.100 0.030 0.000 0.939 187 R CB 1.163 31.410 30.300 -0.088 0.000 1.179 187 R HN 0.496 nan 8.270 nan 0.000 0.472 188 D N 0.017 120.399 120.400 -0.030 0.000 2.478 188 D HA 0.018 4.658 4.640 0.000 0.000 0.274 188 D C 0.476 176.755 176.300 -0.034 0.000 1.234 188 D CA -0.434 53.551 54.000 -0.024 0.000 1.069 188 D CB 0.490 41.269 40.800 -0.036 0.000 1.113 188 D HN 0.310 nan 8.370 nan 0.000 0.571 189 E N -0.769 119.415 120.200 -0.026 0.000 2.333 189 E HA -0.103 4.247 4.350 0.000 0.000 0.198 189 E C 0.670 177.247 176.600 -0.037 0.000 1.007 189 E CA 0.533 56.918 56.400 -0.026 0.000 0.845 189 E CB -0.222 29.467 29.700 -0.018 0.000 0.766 189 E HN 0.396 nan 8.360 nan 0.000 0.507 190 N N -0.285 118.386 118.700 -0.048 0.000 2.336 190 N HA 0.014 4.754 4.740 0.000 0.000 0.189 190 N C 1.056 176.517 175.510 -0.082 0.000 1.113 190 N CA 0.814 53.830 53.050 -0.056 0.000 0.858 190 N CB 1.164 39.620 38.487 -0.052 0.000 0.970 190 N HN 0.252 nan 8.380 nan 0.000 0.471 191 G N 1.207 109.946 108.800 -0.102 0.000 2.143 191 G HA2 -0.291 3.669 3.960 0.000 0.000 0.249 191 G HA3 -0.291 3.669 3.960 0.000 0.000 0.249 191 G C 0.136 174.875 174.900 -0.269 0.000 0.981 191 G CA 0.410 45.414 45.100 -0.159 0.000 0.665 191 G HN 0.382 nan 8.290 nan 0.000 0.528 192 K N 0.544 120.818 120.400 -0.209 0.000 2.143 192 K HA 0.611 4.931 4.320 0.000 0.000 0.272 192 K C 0.189 176.664 176.600 -0.208 0.000 1.001 192 K CA -1.009 55.145 56.287 -0.222 0.000 0.915 192 K CB 0.174 32.615 32.500 -0.098 0.000 1.047 192 K HN 0.185 nan 8.250 nan 0.000 0.458 193 Y N 2.650 122.959 120.300 0.014 0.000 2.511 193 Y HA 0.072 4.622 4.550 -0.000 0.000 0.332 193 Y C 0.732 176.623 175.900 -0.015 0.000 1.177 193 Y CA 0.173 58.289 58.100 0.027 0.000 1.422 193 Y CB 0.683 39.172 38.460 0.049 0.000 1.271 193 Y HN 0.344 nan 8.280 nan 0.000 0.550 194 K N 3.539 124.024 120.400 0.143 0.000 2.118 194 K HA 0.400 4.720 4.320 0.000 0.000 0.264 194 K C -0.688 175.829 176.600 -0.138 0.000 1.000 194 K CA -0.872 55.373 56.287 -0.069 0.000 0.929 194 K CB 0.974 33.371 32.500 -0.172 0.000 1.021 194 K HN 0.508 nan 8.250 nan 0.000 0.463 195 K N 1.700 121.919 120.400 -0.302 0.000 2.259 195 K HA 0.393 4.713 4.320 0.000 0.000 0.249 195 K C -1.265 175.094 176.600 -0.401 0.000 0.942 195 K CA -0.752 55.421 56.287 -0.190 0.000 0.816 195 K CB 1.338 33.789 32.500 -0.082 0.000 1.155 195 K HN 0.390 nan 8.250 nan 0.000 0.428 196 Y N 0.129 120.532 120.300 0.173 0.000 2.536 196 Y HA 0.160 4.710 4.550 -0.000 0.000 0.347 196 Y C 1.149 177.200 175.900 0.251 0.000 1.000 196 Y CA -0.805 57.405 58.100 0.184 0.000 1.051 196 Y CB 1.836 40.394 38.460 0.163 0.000 1.259 196 Y HN 0.636 nan 8.280 nan 0.000 0.468 197 E N 1.480 121.842 120.200 0.270 0.000 2.028 197 E HA 0.071 4.421 4.350 0.000 0.000 0.190 197 E C 0.047 176.725 176.600 0.131 0.000 0.984 197 E CA 1.099 57.609 56.400 0.183 0.000 0.800 197 E CB 0.158 29.922 29.700 0.107 0.000 0.758 197 E HN 0.546 nan 8.360 nan 0.000 0.448 198 A N 0.475 123.280 122.820 -0.025 0.000 2.413 198 A HA 0.353 4.673 4.320 0.000 0.000 0.307 198 A C -2.072 175.218 177.584 -0.491 0.000 1.087 198 A CA -1.503 50.401 52.037 -0.223 0.000 0.750 198 A CB 0.964 19.925 19.000 -0.065 0.000 1.296 198 A HN -0.166 nan 8.150 nan 0.000 0.423 199 P HA -0.207 nan 4.420 nan 0.000 0.216 199 P C 1.587 178.928 177.300 0.069 0.000 1.154 199 P CA 2.359 65.284 63.100 -0.291 0.000 0.865 199 P CB -0.086 31.561 31.700 -0.087 0.000 0.789 200 G N 0.262 109.106 108.800 0.073 0.000 2.450 200 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 200 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 200 G C 1.229 176.105 174.900 -0.040 0.000 1.130 200 G CA 0.868 45.998 45.100 0.051 0.000 0.760 200 G HN 0.190 nan 8.290 nan 0.000 0.557 201 D N 0.777 121.144 120.400 -0.055 0.000 2.218 201 D HA -0.007 4.633 4.640 0.000 0.000 0.204 201 D C 2.550 178.695 176.300 -0.260 0.000 0.976 201 D CA 1.112 55.093 54.000 -0.032 0.000 0.853 201 D CB -0.128 40.751 40.800 0.131 0.000 0.939 201 D HN 0.377 nan 8.370 nan 0.000 0.481 202 A N -0.704 121.798 122.820 -0.531 0.000 2.238 202 A HA -0.000 4.320 4.320 0.000 0.000 0.210 202 A C 1.769 179.112 177.584 -0.401 0.000 1.179 202 A CA -0.152 51.297 52.037 -0.979 0.000 0.827 202 A CB -0.449 17.942 19.000 -1.014 0.000 0.856 202 A HN 0.213 nan 8.150 nan 0.000 0.488 203 Y N 0.970 121.017 120.300 -0.422 0.000 2.030 203 Y HA -0.332 4.218 4.550 0.000 0.000 0.274 203 Y C 2.354 177.988 175.900 -0.444 0.000 1.153 203 Y CA 2.624 60.328 58.100 -0.660 0.000 1.115 203 Y CB -0.211 37.730 38.460 -0.866 0.000 0.969 203 Y HN 0.486 nan 8.280 nan 0.000 0.488 204 E N -0.210 119.844 120.200 -0.244 0.000 2.049 204 E HA -0.281 4.069 4.350 0.000 0.000 0.198 204 E C 1.806 178.277 176.600 -0.214 0.000 1.007 204 E CA 1.854 58.122 56.400 -0.220 0.000 0.809 204 E CB -0.237 29.431 29.700 -0.054 0.000 0.749 204 E HN 0.536 nan 8.360 nan 0.000 0.450 205 D N -0.461 119.860 120.400 -0.132 0.000 2.149 205 D HA -0.129 4.511 4.640 0.000 0.000 0.198 205 D C 1.945 178.213 176.300 -0.054 0.000 0.990 205 D CA 1.637 55.615 54.000 -0.036 0.000 0.839 205 D CB -0.490 40.366 40.800 0.094 0.000 0.948 205 D HN 0.218 nan 8.370 nan 0.000 0.460 206 T N 0.217 114.691 114.554 -0.134 0.000 2.777 206 T HA -0.064 4.286 4.350 0.000 0.000 0.266 206 T C 2.246 176.859 174.700 -0.145 0.000 1.040 206 T CA 0.542 62.606 62.100 -0.060 0.000 1.141 206 T CB -0.266 68.604 68.868 0.005 0.000 0.868 206 T HN -0.028 nan 8.240 nan 0.000 0.444 207 V N 1.818 121.507 119.914 -0.375 0.000 2.407 207 V HA -0.189 3.931 4.120 0.000 0.000 0.248 207 V C 2.501 178.477 176.094 -0.196 0.000 1.055 207 V CA 1.675 63.752 62.300 -0.372 0.000 1.049 207 V CB -0.550 30.924 31.823 -0.582 0.000 0.662 207 V HN 0.469 nan 8.190 nan 0.000 0.455 208 K N 0.003 120.320 120.400 -0.139 0.000 2.057 208 K HA -0.162 4.158 4.320 0.000 0.000 0.207 208 K C 1.984 178.576 176.600 -0.013 0.000 1.049 208 K CA 1.740 57.990 56.287 -0.062 0.000 0.931 208 K CB -0.126 32.355 32.500 -0.032 0.000 0.714 208 K HN 0.359 nan 8.250 nan 0.000 0.440 209 V N 1.361 121.292 119.914 0.028 0.000 2.379 209 V HA -0.227 3.893 4.120 0.000 0.000 0.245 209 V C 2.358 178.515 176.094 0.106 0.000 1.044 209 V CA 1.747 64.121 62.300 0.124 0.000 1.036 209 V CB -0.392 31.568 31.823 0.227 0.000 0.664 209 V HN 0.364 nan 8.190 nan 0.000 0.453 210 M N -0.352 119.204 119.600 -0.073 0.000 2.106 210 M HA -0.221 4.259 4.480 0.000 0.000 0.259 210 M C 2.342 178.504 176.300 -0.229 0.000 1.068 210 M CA 1.927 56.977 55.300 -0.418 0.000 1.100 210 M CB -0.514 31.826 32.600 -0.434 0.000 1.351 210 M HN 0.183 nan 8.290 nan 0.000 0.404 211 R N -0.249 120.179 120.500 -0.119 0.000 2.293 211 R HA -0.091 4.249 4.340 0.000 0.000 0.219 211 R C 2.088 178.378 176.300 -0.016 0.000 1.091 211 R CA 1.629 57.688 56.100 -0.067 0.000 1.004 211 R CB -0.703 29.564 30.300 -0.055 0.000 0.865 211 R HN 0.550 nan 8.270 nan 0.000 0.469 212 T N -1.758 112.810 114.554 0.023 0.000 3.088 212 T HA 0.080 4.430 4.350 0.000 0.000 0.259 212 T C 1.071 175.820 174.700 0.083 0.000 1.122 212 T CA 0.107 62.242 62.100 0.058 0.000 1.095 212 T CB -0.124 68.797 68.868 0.089 0.000 0.930 212 T HN 0.275 nan 8.240 nan 0.000 0.508 213 L N 0.412 121.690 121.223 0.092 0.000 4.001 213 L HA -0.139 4.201 4.340 0.000 0.000 0.413 213 L C -0.558 176.442 176.870 0.217 0.000 1.185 213 L CA 0.569 55.489 54.840 0.133 0.000 0.963 213 L CB -2.821 39.281 42.059 0.072 0.000 1.976 213 L HN 0.396 nan 8.230 nan 0.000 0.939 214 T N 0.412 115.135 114.554 0.281 0.000 2.934 214 T HA 0.414 4.764 4.350 0.000 0.000 0.328 214 T C -2.148 172.635 174.700 0.137 0.000 1.068 214 T CA -0.973 61.232 62.100 0.176 0.000 1.018 214 T CB 1.995 70.927 68.868 0.106 0.000 1.009 214 T HN -0.007 nan 8.240 nan 0.000 0.471 215 P HA 0.138 nan 4.420 nan 0.000 0.272 215 P C 0.968 178.147 177.300 -0.203 0.000 1.223 215 P CA -0.239 62.535 63.100 -0.545 0.000 0.784 215 P CB 0.863 32.199 31.700 -0.607 0.000 0.923 216 T N -1.857 112.622 114.554 -0.126 0.000 3.054 216 T HA 0.059 4.409 4.350 0.000 0.000 0.259 216 T C 0.239 174.826 174.700 -0.188 0.000 1.092 216 T CA 0.724 62.823 62.100 -0.002 0.000 1.121 216 T CB -0.473 68.537 68.868 0.237 0.000 0.912 216 T HN 0.505 nan 8.240 nan 0.000 0.489 217 H N -0.655 118.332 119.070 -0.137 0.000 2.894 217 H HA 0.714 5.270 4.556 0.000 0.000 0.367 217 H C -1.511 173.725 175.328 -0.153 0.000 1.144 217 H CA -0.854 55.128 56.048 -0.110 0.000 1.180 217 H CB 2.284 32.018 29.762 -0.046 0.000 1.758 217 H HN 0.016 nan 8.280 nan 0.000 0.541 218 V N 3.427 123.294 119.914 -0.079 0.000 2.488 218 V HA 0.485 4.605 4.120 0.000 0.000 0.293 218 V C -0.577 175.353 176.094 -0.274 0.000 1.027 218 V CA -0.734 61.450 62.300 -0.192 0.000 0.862 218 V CB 1.338 33.035 31.823 -0.210 0.000 1.008 218 V HN 0.681 nan 8.190 nan 0.000 0.428 219 V N 1.320 121.075 119.914 -0.264 0.000 3.102 219 V HA 0.793 4.913 4.120 0.000 0.000 0.312 219 V C -1.196 174.743 176.094 -0.258 0.000 1.135 219 V CA -0.856 61.258 62.300 -0.310 0.000 1.022 219 V CB 2.501 34.277 31.823 -0.079 0.000 1.056 219 V HN 0.403 nan 8.190 nan 0.000 0.436 220 F N 1.134 121.001 119.950 -0.139 0.000 2.450 220 F HA 0.570 5.097 4.527 -0.000 0.000 0.332 220 F C 1.216 176.906 175.800 -0.183 0.000 1.093 220 F CA -0.811 57.073 58.000 -0.193 0.000 1.003 220 F CB 0.669 39.555 39.000 -0.189 0.000 1.151 220 F HN 0.924 nan 8.300 nan 0.000 0.474 221 N N 1.459 120.146 118.700 -0.023 0.000 2.721 221 N HA -0.237 4.503 4.740 0.000 0.000 0.249 221 N C 1.013 176.507 175.510 -0.027 0.000 1.072 221 N CA 0.600 53.601 53.050 -0.081 0.000 0.710 221 N CB -0.681 37.742 38.487 -0.106 0.000 0.993 221 N HN 1.177 nan 8.380 nan 0.000 0.547 222 G N -1.926 106.876 108.800 0.004 0.000 2.184 222 G HA2 -0.060 3.900 3.960 0.000 0.000 0.264 222 G HA3 -0.060 3.900 3.960 0.000 0.000 0.264 222 G C 0.001 174.960 174.900 0.099 0.000 0.975 222 G CA 0.749 45.902 45.100 0.089 0.000 0.642 222 G HN 1.370 nan 8.290 nan 0.000 0.536 223 A N -1.646 121.195 122.820 0.034 0.000 2.599 223 A HA 0.727 5.047 4.320 0.000 0.000 0.294 223 A C -0.199 177.362 177.584 -0.038 0.000 1.055 223 A CA 0.081 52.114 52.037 -0.007 0.000 0.683 223 A CB 0.921 19.898 19.000 -0.039 0.000 1.278 223 A HN 1.458 nan 8.150 nan 0.000 0.412 224 V N 1.594 121.486 119.914 -0.037 0.000 2.617 224 V HA 0.375 4.495 4.120 0.000 0.000 0.304 224 V C 1.735 177.788 176.094 -0.068 0.000 1.040 224 V CA 2.090 64.354 62.300 -0.060 0.000 1.149 224 V CB 0.505 32.316 31.823 -0.020 0.000 0.914 224 V HN 2.506 nan 8.190 nan 0.000 0.487 225 G N 4.009 112.750 108.800 -0.099 0.000 2.166 225 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 225 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 225 G C 1.039 175.882 174.900 -0.094 0.000 0.986 225 G CA 0.637 45.674 45.100 -0.106 0.000 0.683 225 G HN 1.425 nan 8.290 nan 0.000 0.527 226 A N -0.601 122.175 122.820 -0.073 0.000 1.978 226 A HA 0.227 4.547 4.320 0.000 0.000 0.220 226 A C 1.781 179.312 177.584 -0.090 0.000 1.170 226 A CA 1.583 53.582 52.037 -0.063 0.000 0.636 226 A CB -0.128 18.845 19.000 -0.046 0.000 0.810 226 A HN 0.957 nan 8.150 nan 0.000 0.448 227 L N 1.236 122.391 121.223 -0.113 0.000 3.048 227 L HA 0.242 4.582 4.340 0.000 0.000 0.234 227 L C 0.210 176.956 176.870 -0.207 0.000 1.318 227 L CA -0.139 54.594 54.840 -0.178 0.000 1.109 227 L CB -0.265 41.663 42.059 -0.218 0.000 1.480 227 L HN 0.445 nan 8.230 nan 0.000 0.495 228 T N -4.164 110.287 114.554 -0.172 0.000 2.838 228 T HA 0.814 5.164 4.350 0.000 0.000 0.292 228 T C 0.576 175.261 174.700 -0.025 0.000 1.113 228 T CA -0.010 61.993 62.100 -0.161 0.000 1.008 228 T CB 2.451 71.149 68.868 -0.283 0.000 1.259 228 T HN 0.358 nan 8.240 nan 0.000 0.520 229 G N 1.309 110.148 108.800 0.066 0.000 2.583 229 G HA2 -0.284 3.676 3.960 0.000 0.000 0.292 229 G HA3 -0.284 3.676 3.960 0.000 0.000 0.292 229 G C 0.335 175.261 174.900 0.044 0.000 1.203 229 G CA 0.618 45.755 45.100 0.061 0.000 0.987 229 G HN 0.846 nan 8.290 nan 0.000 0.554 230 D N 0.997 121.418 120.400 0.035 0.000 2.371 230 D HA 0.037 4.677 4.640 0.000 0.000 0.221 230 D C 1.940 178.263 176.300 0.038 0.000 0.986 230 D CA 1.074 55.098 54.000 0.039 0.000 0.899 230 D CB 0.061 40.884 40.800 0.039 0.000 0.902 230 D HN 0.530 nan 8.370 nan 0.000 0.530 231 K N 0.162 120.568 120.400 0.011 0.000 2.399 231 K HA 0.302 4.622 4.320 0.000 0.000 0.204 231 K C 0.401 176.943 176.600 -0.097 0.000 1.023 231 K CA -0.292 55.987 56.287 -0.013 0.000 1.127 231 K CB 1.306 33.792 32.500 -0.022 0.000 0.856 231 K HN -0.062 nan 8.250 nan 0.000 0.514 232 A N 1.290 124.066 122.820 -0.074 0.000 2.425 232 A HA 0.219 4.539 4.320 0.000 0.000 0.242 232 A C 0.283 177.708 177.584 -0.265 0.000 1.077 232 A CA -0.099 51.856 52.037 -0.137 0.000 0.781 232 A CB 0.126 19.131 19.000 0.008 0.000 1.020 232 A HN 0.201 nan 8.150 nan 0.000 0.494 233 M N 1.144 120.388 119.600 -0.592 0.000 2.228 233 M HA 0.349 4.829 4.480 0.000 0.000 0.326 233 M C 0.652 176.720 176.300 -0.385 0.000 1.122 233 M CA 0.361 55.116 55.300 -0.908 0.000 1.161 233 M CB 0.907 32.258 32.600 -2.083 0.000 1.437 233 M HN 0.880 nan 8.290 nan 0.000 0.465 234 T N -0.836 113.713 114.554 -0.008 0.000 2.906 234 T HA 0.927 5.277 4.350 0.000 0.000 0.295 234 T C -0.919 173.905 174.700 0.207 0.000 1.061 234 T CA -0.866 61.318 62.100 0.140 0.000 1.000 234 T CB 2.078 71.023 68.868 0.129 0.000 1.103 234 T HN 0.885 nan 8.240 nan 0.000 0.486 235 A N 0.664 123.485 122.820 0.002 0.000 2.557 235 A HA 1.020 5.340 4.320 0.000 0.000 0.292 235 A C -1.260 176.222 177.584 -0.171 0.000 1.139 235 A CA -0.685 51.260 52.037 -0.153 0.000 0.665 235 A CB 0.897 19.536 19.000 -0.600 0.000 1.285 235 A HN 1.887 nan 8.150 nan 0.000 0.433 236 A N -0.595 122.144 122.820 -0.134 0.000 2.498 236 A HA 0.693 5.013 4.320 0.000 0.000 0.298 236 A C -0.566 177.015 177.584 -0.004 0.000 1.075 236 A CA -0.486 51.523 52.037 -0.046 0.000 0.714 236 A CB 0.995 19.997 19.000 0.004 0.000 1.299 236 A HN 1.647 nan 8.150 nan 0.000 0.407 237 V N 1.482 121.423 119.914 0.045 0.000 2.617 237 V HA 0.361 4.481 4.120 0.000 0.000 0.304 237 V C 1.639 177.764 176.094 0.052 0.000 1.040 237 V CA 2.285 64.633 62.300 0.080 0.000 1.149 237 V CB 0.299 32.166 31.823 0.072 0.000 0.914 237 V HN 2.211 nan 8.190 nan 0.000 0.487 238 G N 3.577 112.403 108.800 0.044 0.000 2.217 238 G HA2 -0.251 3.709 3.960 0.000 0.000 0.246 238 G HA3 -0.251 3.709 3.960 0.000 0.000 0.246 238 G C 0.219 175.134 174.900 0.025 0.000 0.990 238 G CA 0.303 45.414 45.100 0.018 0.000 0.627 238 G HN 0.758 nan 8.290 nan 0.000 0.522 239 E N 1.078 121.309 120.200 0.052 0.000 2.338 239 E HA 0.493 4.843 4.350 0.000 0.000 0.272 239 E C 0.137 176.766 176.600 0.047 0.000 1.029 239 E CA -0.407 56.024 56.400 0.052 0.000 0.872 239 E CB 0.324 30.055 29.700 0.052 0.000 1.015 239 E HN 0.315 nan 8.360 nan 0.000 0.417 240 K N 2.885 123.278 120.400 -0.013 0.000 2.234 240 K HA 0.334 4.654 4.320 0.000 0.000 0.277 240 K C -1.182 175.293 176.600 -0.208 0.000 1.038 240 K CA -0.604 55.580 56.287 -0.173 0.000 0.888 240 K CB 1.630 34.055 32.500 -0.125 0.000 1.091 240 K HN 0.206 nan 8.250 nan 0.000 0.467 241 V N 4.374 124.133 119.914 -0.258 0.000 2.540 241 V HA 0.334 4.454 4.120 0.000 0.000 0.302 241 V C -0.885 175.070 176.094 -0.232 0.000 1.035 241 V CA -1.050 61.188 62.300 -0.103 0.000 0.873 241 V CB 1.710 33.665 31.823 0.220 0.000 0.992 241 V HN 0.558 nan 8.190 nan 0.000 0.428 242 L N 6.180 127.271 121.223 -0.221 0.000 2.296 242 L HA 0.645 4.985 4.340 0.000 0.000 0.286 242 L C -0.615 176.245 176.870 -0.016 0.000 1.023 242 L CA 0.187 54.934 54.840 -0.155 0.000 0.812 242 L CB 1.097 42.892 42.059 -0.439 0.000 1.223 242 L HN 0.554 nan 8.230 nan 0.000 0.421 243 I N 6.164 126.806 120.570 0.121 0.000 2.359 243 I HA 0.318 4.488 4.170 0.000 0.000 0.284 243 I C -0.617 175.635 176.117 0.226 0.000 1.018 243 I CA -0.783 60.615 61.300 0.162 0.000 1.173 243 I CB 1.567 39.651 38.000 0.140 0.000 1.326 243 I HN 0.244 nan 8.210 nan 0.000 0.462 244 V N 5.852 125.886 119.914 0.199 0.000 2.465 244 V HA 0.261 4.381 4.120 0.000 0.000 0.279 244 V C -0.407 175.900 176.094 0.355 0.000 1.045 244 V CA -0.351 62.102 62.300 0.255 0.000 0.938 244 V CB 1.251 33.169 31.823 0.159 0.000 0.986 244 V HN 0.645 nan 8.190 nan 0.000 0.467 245 H N 2.599 121.826 119.070 0.261 0.000 2.667 245 H HA 0.679 5.236 4.556 0.000 0.000 0.353 245 H C -0.343 175.100 175.328 0.191 0.000 1.072 245 H CA -0.215 55.958 56.048 0.209 0.000 1.214 245 H CB 1.668 31.574 29.762 0.240 0.000 1.600 245 H HN 0.796 nan 8.280 nan 0.000 0.527 246 S N 4.495 120.403 115.700 0.346 0.000 2.599 246 S HA 0.465 4.935 4.470 0.000 0.000 0.287 246 S C -1.253 173.460 174.600 0.188 0.000 1.105 246 S CA -0.960 57.394 58.200 0.255 0.000 0.899 246 S CB 2.504 65.840 63.200 0.226 0.000 1.100 246 S HN 0.608 nan 8.310 nan 0.000 0.482 247 Q N 0.507 120.370 119.800 0.104 0.000 2.406 247 Q HA 0.494 4.834 4.340 0.000 0.000 0.244 247 Q C -0.020 175.982 176.000 0.005 0.000 0.884 247 Q CA -0.309 55.520 55.803 0.044 0.000 0.813 247 Q CB 1.657 30.419 28.738 0.040 0.000 1.368 247 Q HN 0.987 nan 8.270 nan 0.000 0.439 248 A N 3.115 125.916 122.820 -0.033 0.000 2.169 248 A HA -0.015 4.305 4.320 0.000 0.000 0.212 248 A C 1.148 178.683 177.584 -0.083 0.000 1.153 248 A CA 1.480 53.478 52.037 -0.066 0.000 0.756 248 A CB 0.128 19.057 19.000 -0.119 0.000 0.813 248 A HN 0.631 nan 8.150 nan 0.000 0.471 249 N N -1.756 116.915 118.700 -0.049 0.000 2.166 249 N HA 0.134 4.874 4.740 0.000 0.000 0.222 249 N C 0.117 175.633 175.510 0.009 0.000 1.282 249 N CA -0.024 53.008 53.050 -0.030 0.000 0.890 249 N CB 0.544 39.020 38.487 -0.018 0.000 1.114 249 N HN 0.330 nan 8.380 nan 0.000 0.494 250 R N 0.173 120.677 120.500 0.006 0.000 2.668 250 R HA 0.263 4.603 4.340 0.000 0.000 0.272 250 R C -1.489 174.795 176.300 -0.028 0.000 1.019 250 R CA -0.622 55.488 56.100 0.016 0.000 0.894 250 R CB 0.928 31.257 30.300 0.048 0.000 1.228 250 R HN 0.007 nan 8.270 nan 0.000 0.460 251 D N 1.139 121.518 120.400 -0.035 0.000 2.419 251 D HA 0.119 4.759 4.640 0.000 0.000 0.236 251 D C -0.168 176.033 176.300 -0.165 0.000 1.165 251 D CA 0.803 54.706 54.000 -0.160 0.000 0.882 251 D CB 1.386 42.177 40.800 -0.015 0.000 1.201 251 D HN 0.442 nan 8.370 nan 0.000 0.443 252 T N -0.519 113.835 114.554 -0.335 0.000 2.843 252 T HA 0.587 4.937 4.350 0.000 0.000 0.302 252 T C -1.536 172.983 174.700 -0.303 0.000 1.232 252 T CA -1.008 60.958 62.100 -0.223 0.000 1.009 252 T CB 1.026 69.804 68.868 -0.150 0.000 1.254 252 T HN 0.514 nan 8.240 nan 0.000 0.504 253 R N 2.081 122.466 120.500 -0.192 0.000 2.629 253 R HA 0.413 4.753 4.340 0.000 0.000 0.275 253 R C -3.227 172.849 176.300 -0.374 0.000 1.719 253 R CA -1.826 54.182 56.100 -0.153 0.000 1.472 253 R CB 0.806 31.155 30.300 0.083 0.000 1.237 253 R HN 0.313 nan 8.270 nan 0.000 0.589 254 P HA 0.011 nan 4.420 nan 0.000 0.268 254 P C -1.093 175.429 177.300 -1.297 0.000 1.205 254 P CA 0.196 62.642 63.100 -1.091 0.000 0.771 254 P CB 0.425 31.376 31.700 -1.249 0.000 0.858 255 H N 1.822 120.292 119.070 -0.999 0.000 2.947 255 H HA 0.499 5.055 4.556 -0.000 0.000 0.354 255 H C -1.691 173.449 175.328 -0.313 0.000 1.085 255 H CA -0.922 54.752 56.048 -0.625 0.000 1.253 255 H CB 0.789 30.442 29.762 -0.181 0.000 1.757 255 H HN 0.178 nan 8.280 nan 0.000 0.523 256 L N 6.889 127.882 121.223 -0.383 0.000 2.259 256 L HA 0.400 4.740 4.340 0.000 0.000 0.288 256 L C -0.915 175.959 176.870 0.006 0.000 1.051 256 L CA -0.170 54.693 54.840 0.040 0.000 0.824 256 L CB -0.062 42.000 42.059 0.005 0.000 1.206 256 L HN 0.634 nan 8.230 nan 0.000 0.429 257 I N 6.617 127.396 120.570 0.349 0.000 2.578 257 I HA 0.256 4.426 4.170 0.000 0.000 0.286 257 I C 1.380 177.625 176.117 0.214 0.000 1.126 257 I CA 0.895 62.414 61.300 0.365 0.000 1.380 257 I CB -0.018 38.184 38.000 0.336 0.000 1.408 257 I HN 0.923 nan 8.210 nan 0.000 0.532 258 G N 4.130 112.994 108.800 0.106 0.000 2.218 258 G HA2 -0.145 3.815 3.960 0.000 0.000 0.216 258 G HA3 -0.145 3.815 3.960 0.000 0.000 0.216 258 G C 0.265 175.233 174.900 0.113 0.000 0.994 258 G CA -0.265 44.835 45.100 0.000 0.000 0.637 258 G HN 0.950 nan 8.290 nan 0.000 0.505 259 G N -1.310 107.468 108.800 -0.037 0.000 3.243 259 G HA2 0.769 4.729 3.960 0.000 0.000 0.248 259 G HA3 0.769 4.729 3.960 0.000 0.000 0.248 259 G C -0.884 173.437 174.900 -0.964 0.000 1.267 259 G CA -0.087 44.791 45.100 -0.370 0.000 0.906 259 G HN 0.612 nan 8.290 nan 0.000 0.592 260 H N -2.467 116.074 119.070 -0.881 0.000 2.933 260 H HA 0.575 5.131 4.556 0.000 0.000 0.310 260 H C -0.096 174.924 175.328 -0.514 0.000 1.351 260 H CA -0.154 55.626 56.048 -0.447 0.000 1.137 260 H CB 1.641 31.292 29.762 -0.186 0.000 1.853 260 H HN 0.793 nan 8.280 nan 0.000 0.539 261 G N 0.172 108.893 108.800 -0.132 0.000 2.547 261 G HA2 0.160 4.120 3.960 0.000 0.000 0.327 261 G HA3 0.160 4.120 3.960 0.000 0.000 0.327 261 G C -0.256 174.497 174.900 -0.244 0.000 1.118 261 G CA -0.383 44.436 45.100 -0.469 0.000 1.022 261 G HN 0.557 nan 8.290 nan 0.000 0.464 262 D N 1.114 121.491 120.400 -0.039 0.000 2.117 262 D HA -0.062 4.578 4.640 0.000 0.000 0.197 262 D C -0.138 175.771 176.300 -0.652 0.000 0.987 262 D CA 1.593 55.451 54.000 -0.237 0.000 0.829 262 D CB 0.117 40.871 40.800 -0.076 0.000 0.961 262 D HN 0.507 nan 8.370 nan 0.000 0.460 263 Y N -0.995 119.182 120.300 -0.206 0.000 2.386 263 Y HA 0.451 5.001 4.550 0.000 0.000 0.334 263 Y C -0.546 175.012 175.900 -0.571 0.000 1.002 263 Y CA -0.916 56.904 58.100 -0.466 0.000 1.068 263 Y CB 2.315 40.387 38.460 -0.647 0.000 1.203 263 Y HN -0.424 nan 8.280 nan 0.000 0.443 264 V N 2.665 122.270 119.914 -0.514 0.000 2.482 264 V HA 0.225 4.345 4.120 0.000 0.000 0.295 264 V C -1.022 174.881 176.094 -0.318 0.000 1.026 264 V CA -1.125 60.898 62.300 -0.462 0.000 0.856 264 V CB 1.577 33.007 31.823 -0.655 0.000 1.001 264 V HN 0.779 nan 8.190 nan 0.000 0.424 265 W N 4.009 125.313 121.300 0.007 0.000 2.085 265 W HA 0.347 5.007 4.660 0.000 0.000 0.392 265 W C 1.121 177.645 176.519 0.008 0.000 0.862 265 W CA -0.254 57.120 57.345 0.048 0.000 1.542 265 W CB 0.791 30.329 29.460 0.130 0.000 1.672 265 W HN 0.835 nan 8.180 nan 0.000 0.309 266 A N 1.830 124.738 122.820 0.146 0.000 1.933 266 A HA -0.221 4.099 4.320 0.000 0.000 0.218 266 A C 2.122 179.796 177.584 0.149 0.000 1.175 266 A CA 2.405 54.542 52.037 0.167 0.000 0.628 266 A CB -0.626 18.480 19.000 0.177 0.000 0.814 266 A HN 0.483 nan 8.150 nan 0.000 0.444 267 T N -4.486 110.139 114.554 0.118 0.000 3.088 267 T HA 0.356 4.706 4.350 0.000 0.000 0.259 267 T C 1.483 176.159 174.700 -0.041 0.000 1.122 267 T CA 1.154 63.285 62.100 0.052 0.000 1.095 267 T CB -0.136 68.758 68.868 0.044 0.000 0.930 267 T HN 1.732 nan 8.240 nan 0.000 0.508 268 G N 1.419 110.209 108.800 -0.017 0.000 2.184 268 G HA2 -0.214 3.746 3.960 0.000 0.000 0.264 268 G HA3 -0.214 3.746 3.960 0.000 0.000 0.264 268 G C -0.075 174.491 174.900 -0.556 0.000 0.975 268 G CA 0.124 45.093 45.100 -0.218 0.000 0.642 268 G HN 0.616 nan 8.290 nan 0.000 0.536 269 K N 0.191 120.385 120.400 -0.344 0.000 2.293 269 K HA 0.540 4.860 4.320 0.000 0.000 0.267 269 K C 0.787 177.287 176.600 -0.166 0.000 1.010 269 K CA -1.106 54.940 56.287 -0.401 0.000 0.875 269 K CB 0.691 33.069 32.500 -0.204 0.000 1.106 269 K HN 0.162 nan 8.250 nan 0.000 0.450 270 F N 0.691 120.553 119.950 -0.147 0.000 2.365 270 F HA -0.138 4.389 4.527 -0.000 0.000 0.300 270 F C 1.461 177.300 175.800 0.066 0.000 1.090 270 F CA 0.359 58.254 58.000 -0.175 0.000 1.408 270 F CB 0.093 38.916 39.000 -0.295 0.000 1.060 270 F HN 0.435 nan 8.300 nan 0.000 0.534 271 N N -0.414 118.413 118.700 0.211 0.000 2.467 271 N HA -0.017 4.723 4.740 0.000 0.000 0.184 271 N C 0.091 175.703 175.510 0.169 0.000 1.106 271 N CA 0.570 53.721 53.050 0.169 0.000 0.892 271 N CB -0.102 38.453 38.487 0.113 0.000 0.969 271 N HN -0.004 nan 8.380 nan 0.000 0.454 272 T N 3.176 117.852 114.554 0.204 0.000 2.738 272 T HA 0.291 4.641 4.350 0.000 0.000 0.298 272 T C -2.499 172.354 174.700 0.255 0.000 0.962 272 T CA -1.334 60.874 62.100 0.180 0.000 0.972 272 T CB 1.692 70.645 68.868 0.142 0.000 0.928 272 T HN -0.051 nan 8.240 nan 0.000 0.474 273 P HA 0.045 nan 4.420 nan 0.000 0.263 273 P C -2.253 175.052 177.300 0.008 0.000 1.168 273 P CA -0.827 62.343 63.100 0.116 0.000 0.759 273 P CB -0.201 31.534 31.700 0.059 0.000 0.782 274 P HA 0.124 nan 4.420 nan 0.000 0.274 274 P C -0.553 176.589 177.300 -0.264 0.000 1.231 274 P CA -0.031 62.771 63.100 -0.497 0.000 0.790 274 P CB 0.819 31.795 31.700 -1.207 0.000 0.951 275 D N 0.098 120.359 120.400 -0.233 0.000 2.358 275 D HA 0.288 4.928 4.640 0.000 0.000 0.244 275 D C 0.178 176.339 176.300 -0.231 0.000 1.163 275 D CA 0.041 53.944 54.000 -0.161 0.000 0.945 275 D CB 1.007 41.745 40.800 -0.103 0.000 1.152 275 D HN 0.199 nan 8.370 nan 0.000 0.451 276 V N -2.562 117.229 119.914 -0.205 0.000 3.001 276 V HA 0.450 4.570 4.120 0.000 0.000 0.314 276 V C -0.439 175.516 176.094 -0.232 0.000 1.099 276 V CA -0.976 61.147 62.300 -0.295 0.000 0.989 276 V CB 2.038 33.674 31.823 -0.313 0.000 1.040 276 V HN 0.497 nan 8.190 nan 0.000 0.434 277 D N 0.091 120.326 120.400 -0.274 0.000 2.837 277 D HA -0.140 4.500 4.640 0.000 0.000 0.230 277 D C 0.237 176.486 176.300 -0.085 0.000 1.152 277 D CA 1.077 54.955 54.000 -0.203 0.000 0.736 277 D CB -0.695 39.989 40.800 -0.194 0.000 1.084 277 D HN 0.804 nan 8.370 nan 0.000 0.429 278 Q N 0.123 119.888 119.800 -0.059 0.000 2.332 278 Q HA 0.107 4.447 4.340 0.000 0.000 0.263 278 Q C 1.764 177.917 176.000 0.256 0.000 0.979 278 Q CA 0.310 56.165 55.803 0.086 0.000 0.885 278 Q CB 0.926 29.697 28.738 0.054 0.000 1.218 278 Q HN 0.608 nan 8.270 nan 0.000 0.405 279 E N 0.892 121.250 120.200 0.264 0.000 2.099 279 E HA 0.045 4.395 4.350 0.000 0.000 0.191 279 E C -0.301 176.436 176.600 0.228 0.000 0.962 279 E CA 0.527 57.066 56.400 0.231 0.000 0.826 279 E CB 0.401 30.230 29.700 0.216 0.000 0.788 279 E HN 0.363 nan 8.360 nan 0.000 0.461 280 T N 1.145 115.864 114.554 0.275 0.000 2.991 280 T HA 0.397 4.747 4.350 0.000 0.000 0.303 280 T C -1.451 173.425 174.700 0.294 0.000 1.015 280 T CA -0.870 61.311 62.100 0.136 0.000 1.007 280 T CB 0.854 69.731 68.868 0.015 0.000 1.034 280 T HN 0.358 nan 8.240 nan 0.000 0.446 281 W N 2.140 123.472 121.300 0.054 0.000 2.594 281 W HA 0.873 5.533 4.660 -0.000 0.000 0.365 281 W C -1.208 175.398 176.519 0.145 0.000 1.196 281 W CA -1.434 55.961 57.345 0.083 0.000 1.258 281 W CB 0.661 30.156 29.460 0.058 0.000 1.405 281 W HN 0.505 nan 8.180 nan 0.000 0.640 282 F N 1.992 122.072 119.950 0.217 0.000 2.518 282 F HA 0.629 5.156 4.527 0.000 0.000 0.323 282 F C -1.129 174.733 175.800 0.103 0.000 1.129 282 F CA -1.685 56.363 58.000 0.080 0.000 0.920 282 F CB 1.015 40.051 39.000 0.060 0.000 1.160 282 F HN 0.245 nan 8.300 nan 0.000 0.440 283 I N 8.371 128.597 120.570 -0.572 0.000 2.410 283 I HA 0.349 4.519 4.170 0.000 0.000 0.286 283 I C -2.330 173.392 176.117 -0.658 0.000 1.009 283 I CA -2.098 58.974 61.300 -0.380 0.000 1.111 283 I CB 1.993 39.886 38.000 -0.178 0.000 1.262 283 I HN 0.373 nan 8.210 nan 0.000 0.443 284 P HA 0.100 nan 4.420 nan 0.000 0.274 284 P C 0.190 177.419 177.300 -0.117 0.000 1.231 284 P CA -0.094 62.852 63.100 -0.255 0.000 0.790 284 P CB 0.788 32.504 31.700 0.026 0.000 0.951 285 G N 0.464 109.226 108.800 -0.063 0.000 2.321 285 G HA2 0.284 4.244 3.960 0.000 0.000 0.237 285 G HA3 0.284 4.244 3.960 0.000 0.000 0.237 285 G C 1.009 175.931 174.900 0.037 0.000 1.282 285 G CA 0.356 45.449 45.100 -0.012 0.000 0.886 285 G HN 0.904 nan 8.290 nan 0.000 0.528 286 G N -0.346 108.492 108.800 0.064 0.000 2.131 286 G HA2 0.292 4.252 3.960 0.000 0.000 0.223 286 G HA3 0.292 4.252 3.960 0.000 0.000 0.223 286 G C 0.301 175.345 174.900 0.240 0.000 0.990 286 G CA 0.706 45.918 45.100 0.187 0.000 0.671 286 G HN 2.131 nan 8.290 nan 0.000 0.521 287 A N -1.309 121.582 122.820 0.119 0.000 2.593 287 A HA 1.115 5.435 4.320 0.000 0.000 0.290 287 A C -0.154 177.464 177.584 0.058 0.000 1.126 287 A CA 0.188 52.287 52.037 0.103 0.000 0.695 287 A CB 1.142 20.175 19.000 0.055 0.000 1.290 287 A HN 2.094 nan 8.150 nan 0.000 0.414 288 A N -0.645 122.191 122.820 0.026 0.000 2.380 288 A HA 0.948 5.268 4.320 0.000 0.000 0.315 288 A C 0.103 177.700 177.584 0.023 0.000 1.101 288 A CA -0.093 51.970 52.037 0.044 0.000 0.771 288 A CB 1.574 20.576 19.000 0.005 0.000 1.287 288 A HN 2.255 nan 8.150 nan 0.000 0.436 289 G N -1.168 107.704 108.800 0.120 0.000 2.733 289 G HA2 0.838 4.798 3.960 0.000 0.000 0.288 289 G HA3 0.838 4.798 3.960 0.000 0.000 0.288 289 G C -0.954 174.092 174.900 0.245 0.000 1.373 289 G CA -0.061 45.137 45.100 0.162 0.000 0.895 289 G HN 1.853 nan 8.290 nan 0.000 0.479 290 A N -1.090 121.915 122.820 0.308 0.000 2.488 290 A HA 0.936 5.256 4.320 0.000 0.000 0.298 290 A C -0.520 177.305 177.584 0.402 0.000 1.044 290 A CA 0.031 52.296 52.037 0.379 0.000 0.693 290 A CB 1.587 20.815 19.000 0.380 0.000 1.272 290 A HN 2.210 nan 8.150 nan 0.000 0.402 291 A N 1.079 124.079 122.820 0.299 0.000 2.371 291 A HA 0.798 5.118 4.320 0.000 0.000 0.311 291 A C -1.393 176.358 177.584 0.279 0.000 1.068 291 A CA -0.398 51.685 52.037 0.076 0.000 0.744 291 A CB 0.885 19.723 19.000 -0.270 0.000 1.239 291 A HN 1.497 nan 8.150 nan 0.000 0.435 292 F N 2.367 122.399 119.950 0.137 0.000 2.444 292 F HA 0.701 5.228 4.527 0.000 0.000 0.342 292 F C -1.217 174.701 175.800 0.197 0.000 1.121 292 F CA -0.656 57.484 58.000 0.232 0.000 0.997 292 F CB 1.393 40.605 39.000 0.353 0.000 1.130 292 F HN 0.601 nan 8.300 nan 0.000 0.454 293 Y N 3.338 123.606 120.300 -0.054 0.000 2.513 293 Y HA 0.467 5.017 4.550 -0.000 0.000 0.340 293 Y C -1.156 174.618 175.900 -0.209 0.000 1.055 293 Y CA -1.014 57.016 58.100 -0.116 0.000 1.020 293 Y CB 2.032 40.288 38.460 -0.340 0.000 1.301 293 Y HN 0.514 nan 8.280 nan 0.000 0.453 294 T N 7.026 121.150 114.554 -0.716 0.000 2.770 294 T HA 0.379 4.729 4.350 0.000 0.000 0.297 294 T C -0.651 173.441 174.700 -1.014 0.000 0.997 294 T CA -0.249 61.515 62.100 -0.560 0.000 0.949 294 T CB -0.379 68.357 68.868 -0.219 0.000 0.941 294 T HN 0.362 nan 8.240 nan 0.000 0.457 295 F N 2.288 121.871 119.950 -0.612 0.000 2.563 295 F HA 0.116 4.643 4.527 0.000 0.000 0.363 295 F C 1.773 177.428 175.800 -0.241 0.000 1.123 295 F CA 0.332 58.080 58.000 -0.420 0.000 1.307 295 F CB 0.713 39.579 39.000 -0.222 0.000 1.115 295 F HN 0.602 nan 8.300 nan 0.000 0.592 296 Q N 0.491 120.315 119.800 0.041 0.000 2.211 296 Q HA 0.169 4.509 4.340 0.000 0.000 0.242 296 Q C -0.449 175.577 176.000 0.044 0.000 0.825 296 Q CA 0.048 55.861 55.803 0.018 0.000 0.951 296 Q CB 1.033 29.753 28.738 -0.031 0.000 1.130 296 Q HN 0.537 nan 8.270 nan 0.000 0.496 297 Q N 0.902 120.817 119.800 0.193 0.000 2.359 297 Q HA 0.420 4.760 4.340 0.000 0.000 0.274 297 Q C -2.611 173.617 176.000 0.380 0.000 1.074 297 Q CA -1.857 54.020 55.803 0.124 0.000 0.810 297 Q CB 2.640 31.364 28.738 -0.024 0.000 1.342 297 Q HN 0.005 nan 8.270 nan 0.000 0.427 298 P HA 0.545 nan 4.420 nan 0.000 0.279 298 P C 0.024 177.583 177.300 0.433 0.000 1.276 298 P CA 0.251 63.569 63.100 0.362 0.000 0.801 298 P CB 1.219 33.093 31.700 0.291 0.000 1.127 299 G N -0.423 108.582 108.800 0.342 0.000 2.362 299 G HA2 -0.065 3.895 3.960 0.000 0.000 0.517 299 G HA3 -0.065 3.895 3.960 0.000 0.000 0.517 299 G C -1.444 173.629 174.900 0.288 0.000 1.256 299 G CA -0.468 44.785 45.100 0.256 0.000 1.027 299 G HN 0.696 nan 8.290 nan 0.000 0.491 300 I N 0.209 120.876 120.570 0.161 0.000 2.396 300 I HA 0.721 4.891 4.170 0.000 0.000 0.292 300 I C -0.679 175.537 176.117 0.164 0.000 0.999 300 I CA -1.005 60.407 61.300 0.187 0.000 1.310 300 I CB 0.594 38.616 38.000 0.038 0.000 1.404 300 I HN 0.506 nan 8.210 nan 0.000 0.496 301 Y N 5.481 125.917 120.300 0.227 0.000 2.524 301 Y HA 0.724 5.274 4.550 -0.000 0.000 0.344 301 Y C 0.152 176.252 175.900 0.334 0.000 1.012 301 Y CA -0.856 57.419 58.100 0.291 0.000 1.068 301 Y CB 2.001 40.694 38.460 0.389 0.000 1.249 301 Y HN 0.579 nan 8.280 nan 0.000 0.468 302 A N 1.972 125.083 122.820 0.484 0.000 2.350 302 A HA 0.639 4.959 4.320 0.000 0.000 0.324 302 A C -2.187 175.726 177.584 0.549 0.000 1.118 302 A CA -0.641 51.713 52.037 0.528 0.000 0.783 302 A CB 0.599 19.873 19.000 0.456 0.000 1.236 302 A HN 0.689 nan 8.150 nan 0.000 0.457 303 Y N 2.814 123.355 120.300 0.402 0.000 2.328 303 Y HA 0.557 5.107 4.550 0.000 0.000 0.336 303 Y C -0.380 175.695 175.900 0.292 0.000 0.960 303 Y CA -0.621 57.666 58.100 0.311 0.000 1.134 303 Y CB 1.573 40.231 38.460 0.330 0.000 1.166 303 Y HN 0.920 nan 8.280 nan 0.000 0.464 304 V N 2.936 122.738 119.914 -0.186 0.000 3.160 304 V HA 0.583 4.703 4.120 0.000 0.000 0.310 304 V C -1.182 174.809 176.094 -0.172 0.000 1.181 304 V CA -1.199 61.049 62.300 -0.087 0.000 1.047 304 V CB 1.976 33.664 31.823 -0.224 0.000 1.068 304 V HN 0.824 nan 8.190 nan 0.000 0.441 305 N N 0.972 119.626 118.700 -0.077 0.000 2.422 305 N HA 0.179 4.919 4.740 0.000 0.000 0.264 305 N C 0.225 175.658 175.510 -0.128 0.000 1.063 305 N CA -0.039 52.951 53.050 -0.099 0.000 0.959 305 N CB 0.522 38.962 38.487 -0.079 0.000 1.087 305 N HN 0.960 nan 8.380 nan 0.000 0.483 306 H N 3.179 122.147 119.070 -0.171 0.000 2.669 306 H HA 0.031 4.587 4.556 0.000 0.000 0.297 306 H C -0.379 174.895 175.328 -0.089 0.000 1.071 306 H CA 0.083 56.047 56.048 -0.140 0.000 1.182 306 H CB -0.151 29.512 29.762 -0.165 0.000 1.343 306 H HN 0.526 nan 8.280 nan 0.000 0.582 307 N N 1.365 120.061 118.700 -0.007 0.000 2.462 307 N HA 0.001 4.742 4.740 0.000 0.000 0.242 307 N C 1.029 176.488 175.510 -0.084 0.000 1.010 307 N CA -0.259 52.790 53.050 -0.003 0.000 0.939 307 N CB 0.564 39.046 38.487 -0.008 0.000 1.127 307 N HN 0.305 nan 8.380 nan 0.000 0.509 308 L N 3.681 124.853 121.223 -0.085 0.000 2.265 308 L HA -0.105 4.235 4.340 0.000 0.000 0.215 308 L C 1.921 178.794 176.870 0.004 0.000 1.117 308 L CA 0.844 55.645 54.840 -0.065 0.000 0.782 308 L CB -0.125 41.926 42.059 -0.014 0.000 0.914 308 L HN 0.594 nan 8.230 nan 0.000 0.441 309 I N -0.460 120.099 120.570 -0.018 0.000 2.286 309 I HA -0.215 3.955 4.170 0.000 0.000 0.245 309 I C 2.375 178.449 176.117 -0.072 0.000 1.104 309 I CA 1.177 62.467 61.300 -0.017 0.000 1.397 309 I CB -0.277 37.712 38.000 -0.018 0.000 1.072 309 I HN 0.259 nan 8.210 nan 0.000 0.417 310 E N 1.238 121.374 120.200 -0.107 0.000 2.077 310 E HA -0.192 4.158 4.350 0.000 0.000 0.193 310 E C 2.361 178.806 176.600 -0.260 0.000 0.989 310 E CA 1.296 57.600 56.400 -0.158 0.000 0.800 310 E CB -0.166 29.451 29.700 -0.139 0.000 0.746 310 E HN 0.511 nan 8.360 nan 0.000 0.452 311 A N 0.687 123.305 122.820 -0.338 0.000 1.855 311 A HA -0.118 4.202 4.320 0.000 0.000 0.215 311 A C 1.766 178.923 177.584 -0.711 0.000 1.191 311 A CA 1.208 52.873 52.037 -0.620 0.000 0.613 311 A CB -0.542 17.937 19.000 -0.868 0.000 0.829 311 A HN 0.202 nan 8.150 nan 0.000 0.442 312 F N -1.252 118.628 119.950 -0.117 0.000 2.717 312 F HA 0.172 4.699 4.527 -0.000 0.000 0.295 312 F C 2.329 178.081 175.800 -0.080 0.000 1.117 312 F CA 0.363 58.311 58.000 -0.087 0.000 1.361 312 F CB 0.461 39.416 39.000 -0.075 0.000 1.112 312 F HN 0.121 nan 8.300 nan 0.000 0.594 313 E N -0.311 119.903 120.200 0.024 0.000 2.206 313 E HA 0.110 4.460 4.350 0.000 0.000 0.195 313 E C 1.808 178.360 176.600 -0.079 0.000 0.935 313 E CA 0.547 56.939 56.400 -0.013 0.000 0.875 313 E CB 0.085 29.775 29.700 -0.016 0.000 0.841 313 E HN 0.230 nan 8.360 nan 0.000 0.477 314 L N -0.616 120.533 121.223 -0.124 0.000 2.529 314 L HA 0.248 4.588 4.340 0.000 0.000 0.223 314 L C 1.489 178.253 176.870 -0.177 0.000 1.113 314 L CA 1.190 55.931 54.840 -0.165 0.000 0.861 314 L CB 0.132 42.096 42.059 -0.160 0.000 1.012 314 L HN 0.308 nan 8.230 nan 0.000 0.461 315 G N -1.441 107.230 108.800 -0.215 0.000 2.205 315 G HA2 -0.151 3.809 3.960 0.000 0.000 0.180 315 G HA3 -0.151 3.809 3.960 0.000 0.000 0.180 315 G C 0.667 175.290 174.900 -0.461 0.000 1.004 315 G CA -0.086 44.863 45.100 -0.251 0.000 0.670 315 G HN 0.449 nan 8.290 nan 0.000 0.496 316 A N 0.316 122.783 122.820 -0.590 0.000 3.077 316 A HA 0.827 5.147 4.320 0.000 0.000 0.255 316 A C 0.713 177.772 177.584 -0.875 0.000 1.728 316 A CA 1.238 52.657 52.037 -1.031 0.000 1.383 316 A CB -0.750 17.808 19.000 -0.737 0.000 1.097 316 A HN 2.023 nan 8.150 nan 0.000 0.634 317 A N 0.350 122.800 122.820 -0.617 0.000 2.427 317 A HA 0.818 5.138 4.320 0.000 0.000 0.298 317 A C -0.195 177.449 177.584 0.099 0.000 1.036 317 A CA 0.182 52.130 52.037 -0.149 0.000 0.701 317 A CB 1.089 19.910 19.000 -0.297 0.000 1.250 317 A HN 1.650 nan 8.150 nan 0.000 0.412 318 A N 1.678 124.712 122.820 0.356 0.000 2.387 318 A HA 0.921 5.241 4.320 0.000 0.000 0.303 318 A C -0.645 177.084 177.584 0.242 0.000 1.145 318 A CA -0.552 51.591 52.037 0.176 0.000 0.801 318 A CB 0.973 20.085 19.000 0.186 0.000 1.342 318 A HN 0.973 nan 8.150 nan 0.000 0.440 319 H N -1.415 117.705 119.070 0.083 0.000 2.747 319 H HA 0.616 5.172 4.556 -0.000 0.000 0.371 319 H C -1.800 173.536 175.328 0.013 0.000 1.161 319 H CA -0.447 55.691 56.048 0.149 0.000 1.167 319 H CB 2.069 31.904 29.762 0.121 0.000 1.732 319 H HN 0.509 nan 8.280 nan 0.000 0.544 320 F N 1.108 121.217 119.950 0.265 0.000 2.520 320 F HA 0.364 4.891 4.527 0.000 0.000 0.322 320 F C -0.306 175.578 175.800 0.140 0.000 1.103 320 F CA -0.770 57.292 58.000 0.103 0.000 0.926 320 F CB 1.796 40.827 39.000 0.051 0.000 1.154 320 F HN 0.210 nan 8.300 nan 0.000 0.453 321 K N 3.075 123.611 120.400 0.228 0.000 2.265 321 K HA 0.682 5.002 4.320 0.000 0.000 0.267 321 K C -1.433 175.240 176.600 0.120 0.000 0.994 321 K CA -0.677 55.717 56.287 0.178 0.000 0.860 321 K CB 2.078 34.647 32.500 0.114 0.000 1.099 321 K HN 0.300 nan 8.250 nan 0.000 0.448 322 V N 2.669 122.666 119.914 0.138 0.000 2.487 322 V HA 0.265 4.385 4.120 0.000 0.000 0.298 322 V C 0.193 176.343 176.094 0.094 0.000 1.028 322 V CA -0.938 61.378 62.300 0.027 0.000 0.860 322 V CB 1.626 33.424 31.823 -0.042 0.000 0.991 322 V HN 0.928 nan 8.190 nan 0.000 0.427 323 T N 1.260 115.846 114.554 0.053 0.000 2.874 323 T HA 0.885 5.235 4.350 0.000 0.000 0.281 323 T C 0.317 175.069 174.700 0.087 0.000 0.994 323 T CA 0.185 62.331 62.100 0.076 0.000 1.015 323 T CB 1.709 70.610 68.868 0.055 0.000 1.028 323 T HN 1.861 nan 8.240 nan 0.000 0.523 324 G N 0.018 108.877 108.800 0.098 0.000 2.354 324 G HA2 0.145 4.105 3.960 0.000 0.000 0.582 324 G HA3 0.145 4.105 3.960 0.000 0.000 0.582 324 G C -1.278 173.701 174.900 0.132 0.000 1.316 324 G CA -0.749 44.411 45.100 0.100 0.000 0.995 324 G HN 1.000 nan 8.290 nan 0.000 0.573 325 E N 0.083 120.353 120.200 0.118 0.000 2.259 325 E HA 0.300 4.650 4.350 0.000 0.000 0.281 325 E C 0.027 176.734 176.600 0.178 0.000 1.027 325 E CA -0.861 55.625 56.400 0.143 0.000 0.838 325 E CB 0.713 30.472 29.700 0.097 0.000 1.066 325 E HN 0.561 nan 8.360 nan 0.000 0.401 326 W N 5.275 126.610 121.300 0.059 0.000 2.181 326 W HA 0.066 4.726 4.660 -0.000 0.000 0.335 326 W C -0.538 176.016 176.519 0.058 0.000 1.310 326 W CA -0.178 57.205 57.345 0.064 0.000 1.226 326 W CB 0.811 30.302 29.460 0.051 0.000 1.155 326 W HN 0.498 nan 8.180 nan 0.000 0.565 327 N N 4.332 122.581 118.700 -0.752 0.000 2.546 327 N HA 0.031 4.771 4.740 0.000 0.000 0.238 327 N C 0.227 175.456 175.510 -0.469 0.000 0.984 327 N CA -0.058 52.724 53.050 -0.446 0.000 0.935 327 N CB 0.597 38.868 38.487 -0.359 0.000 1.122 327 N HN 0.383 nan 8.380 nan 0.000 0.510 328 D N 1.450 121.827 120.400 -0.039 0.000 2.347 328 D HA -0.121 4.519 4.640 0.000 0.000 0.215 328 D C 0.742 177.081 176.300 0.065 0.000 0.976 328 D CA 0.514 54.607 54.000 0.155 0.000 0.884 328 D CB 0.531 41.473 40.800 0.236 0.000 0.915 328 D HN 0.609 nan 8.370 nan 0.000 0.526 329 D N 0.881 121.278 120.400 -0.004 0.000 2.103 329 D HA -0.072 4.568 4.640 0.000 0.000 0.199 329 D C 2.317 178.607 176.300 -0.017 0.000 0.978 329 D CA 0.573 54.572 54.000 -0.003 0.000 0.829 329 D CB -0.087 40.703 40.800 -0.017 0.000 0.981 329 D HN 0.141 nan 8.370 nan 0.000 0.464 330 L N -0.978 120.200 121.223 -0.075 0.000 2.046 330 L HA 0.014 4.354 4.340 0.000 0.000 0.208 330 L C 1.341 178.195 176.870 -0.027 0.000 1.077 330 L CA 0.616 55.411 54.840 -0.075 0.000 0.747 330 L CB -0.093 41.877 42.059 -0.149 0.000 0.896 330 L HN 0.187 nan 8.230 nan 0.000 0.432 331 M N -1.557 118.036 119.600 -0.013 0.000 2.426 331 M HA 0.319 4.799 4.480 0.000 0.000 0.289 331 M C -1.478 175.048 176.300 0.378 0.000 1.168 331 M CA -0.177 55.222 55.300 0.165 0.000 0.933 331 M CB 2.419 35.154 32.600 0.224 0.000 1.750 331 M HN -0.240 nan 8.290 nan 0.000 0.494 332 T N 1.313 116.046 114.554 0.299 0.000 2.932 332 T HA 0.386 4.736 4.350 0.000 0.000 0.318 332 T C -1.602 173.187 174.700 0.148 0.000 1.265 332 T CA -0.385 61.885 62.100 0.283 0.000 1.036 332 T CB 1.861 70.859 68.868 0.216 0.000 1.209 332 T HN 0.683 nan 8.240 nan 0.000 0.484 333 S N 3.251 118.998 115.700 0.080 0.000 2.411 333 S HA 0.301 4.771 4.470 0.000 0.000 0.304 333 S C 1.446 176.062 174.600 0.027 0.000 1.098 333 S CA -0.642 57.575 58.200 0.028 0.000 1.068 333 S CB -0.181 63.001 63.200 -0.029 0.000 1.032 333 S HN 0.542 nan 8.310 nan 0.000 0.511 334 V N 5.005 124.940 119.914 0.035 0.000 2.358 334 V HA 0.051 4.171 4.120 0.000 0.000 0.246 334 V C 0.706 176.809 176.094 0.015 0.000 1.047 334 V CA 1.168 63.485 62.300 0.029 0.000 1.035 334 V CB -0.462 31.380 31.823 0.031 0.000 0.658 334 V HN 0.741 nan 8.190 nan 0.000 0.452 335 L N 0.079 121.308 121.223 0.009 0.000 2.446 335 L HA 0.766 5.106 4.340 0.000 0.000 0.268 335 L C -0.083 176.783 176.870 -0.006 0.000 0.975 335 L CA -0.472 54.369 54.840 0.001 0.000 0.848 335 L CB 1.035 43.096 42.059 0.003 0.000 1.225 335 L HN 0.034 nan 8.230 nan 0.000 0.410 336 A N 5.622 128.433 122.820 -0.015 0.000 2.425 336 A HA 0.608 4.928 4.320 0.000 0.000 0.242 336 A C -2.237 175.335 177.584 -0.019 0.000 1.077 336 A CA -0.941 51.082 52.037 -0.024 0.000 0.781 336 A CB -0.720 18.261 19.000 -0.032 0.000 1.020 336 A HN 0.670 nan 8.150 nan 0.000 0.494 337 P HA 0.088 nan 4.420 nan 0.000 0.260 337 P C -0.331 176.959 177.300 -0.017 0.000 1.172 337 P CA 1.009 64.097 63.100 -0.019 0.000 0.760 337 P CB 0.303 31.989 31.700 -0.024 0.000 0.773 338 S N 1.308 117.000 115.700 -0.014 0.000 2.588 338 S HA 0.694 5.164 4.470 0.000 0.000 0.269 338 S C 0.145 174.739 174.600 -0.010 0.000 1.157 338 S CA -0.691 57.502 58.200 -0.012 0.000 0.824 338 S CB 0.943 64.136 63.200 -0.011 0.000 1.126 338 S HN 0.492 nan 8.310 nan 0.000 0.464 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 339 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925