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 1kia_1_A DATA FIRST_RESID 18 DATA SEQUENCE PDQYADGEAA RVWQLYIGDT RSRTAEYKAW LLGLLRQHGC HRVLDVACGT DATA SEQUENCE GVDSIMLVEE GFSVTSVDAS DKMLKYALKE RWNRRKEPAF DKWVIEEANW DATA SEQUENCE LTLDKDVPAG DGFDAVICLG NSFAHLPDSK GDQSEHRLAL KNIASMVRPG DATA SEQUENCE GLLVIDHRNY DYILSTGCAP PGKNIYYKSD LTKDITTSVL TVNNKAHMVT DATA SEQUENCE LDYTVQVPGA GRDGAPGFSK FRLSYYPHCL ASFTELVQEA FGGRCQHSVL DATA SEQUENCE GDFKPYRPGQ AYVPCYFIHV LKKTG 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 18 P HA 0.000 nan 4.420 nan 0.000 0.216 18 P C 0.000 177.270 177.300 -0.049 0.000 1.155 18 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 18 P CB 0.000 31.683 31.700 -0.028 0.000 0.726 19 D N 1.591 121.961 120.400 -0.049 0.000 2.149 19 D HA -0.193 4.447 4.640 -0.000 0.000 0.198 19 D C 1.209 177.507 176.300 -0.003 0.000 0.990 19 D CA 2.100 56.075 54.000 -0.042 0.000 0.839 19 D CB 0.343 41.124 40.800 -0.031 0.000 0.948 19 D HN 0.646 nan 8.370 nan 0.000 0.460 20 Q N -2.975 116.790 119.800 -0.059 0.000 2.258 20 Q HA -0.298 4.042 4.340 -0.000 0.000 0.167 20 Q C 0.122 175.916 176.000 -0.344 0.000 0.586 20 Q CA 1.382 57.085 55.803 -0.167 0.000 1.398 20 Q CB -1.371 27.259 28.738 -0.180 0.000 1.415 20 Q HN 0.520 nan 8.270 nan 0.000 0.903 21 Y N -2.505 117.698 120.300 -0.160 0.000 2.527 21 Y HA 0.487 5.037 4.550 -0.000 0.000 0.247 21 Y C 1.641 177.467 175.900 -0.123 0.000 1.138 21 Y CA 0.398 58.393 58.100 -0.175 0.000 1.228 21 Y CB 0.369 38.677 38.460 -0.253 0.000 1.252 21 Y HN 0.266 nan 8.280 nan 0.000 0.531 22 A N 0.922 123.752 122.820 0.017 0.000 1.917 22 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 22 A C 2.096 179.677 177.584 -0.005 0.000 1.182 22 A CA 2.320 54.354 52.037 -0.004 0.000 0.633 22 A CB -0.686 18.302 19.000 -0.020 0.000 0.819 22 A HN 0.551 nan 8.150 nan 0.000 0.448 23 D N -1.167 119.224 120.400 -0.016 0.000 2.221 23 D HA 0.010 4.650 4.640 -0.000 0.000 0.204 23 D C 1.416 177.720 176.300 0.006 0.000 0.982 23 D CA 1.760 55.756 54.000 -0.007 0.000 0.857 23 D CB -0.919 39.876 40.800 -0.010 0.000 0.934 23 D HN 1.053 nan 8.370 nan 0.000 0.475 24 G N 0.885 109.689 108.800 0.007 0.000 2.184 24 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.264 24 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.264 24 G C 0.951 175.857 174.900 0.010 0.000 0.975 24 G CA 0.909 46.028 45.100 0.031 0.000 0.642 24 G HN 0.523 nan 8.290 nan 0.000 0.536 25 E N 0.907 121.095 120.200 -0.020 0.000 2.072 25 E HA 0.215 4.565 4.350 -0.000 0.000 0.191 25 E C 2.736 179.225 176.600 -0.185 0.000 0.985 25 E CA 2.379 58.765 56.400 -0.023 0.000 0.801 25 E CB -0.776 28.956 29.700 0.053 0.000 0.750 25 E HN 0.962 nan 8.360 nan 0.000 0.452 26 A N 0.853 123.443 122.820 -0.383 0.000 1.902 26 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 26 A C 2.458 179.895 177.584 -0.246 0.000 1.181 26 A CA 2.165 53.733 52.037 -0.782 0.000 0.623 26 A CB -1.070 17.497 19.000 -0.722 0.000 0.818 26 A HN 0.374 nan 8.150 nan 0.000 0.443 27 A N -0.281 122.470 122.820 -0.114 0.000 1.877 27 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 27 A C 2.247 179.687 177.584 -0.240 0.000 1.186 27 A CA 1.815 53.780 52.037 -0.121 0.000 0.620 27 A CB -0.565 18.448 19.000 0.022 0.000 0.822 27 A HN 0.555 nan 8.150 nan 0.000 0.443 28 R N -0.124 120.319 120.500 -0.095 0.000 2.117 28 R HA -0.147 4.193 4.340 -0.000 0.000 0.243 28 R C 1.387 177.649 176.300 -0.063 0.000 1.143 28 R CA 2.153 58.226 56.100 -0.046 0.000 0.968 28 R CB -0.268 30.067 30.300 0.059 0.000 0.863 28 R HN 0.568 nan 8.270 nan 0.000 0.444 29 V N -3.582 116.317 119.914 -0.025 0.000 3.319 29 V HA 0.097 4.217 4.120 -0.000 0.000 0.317 29 V C 1.571 177.731 176.094 0.110 0.000 1.411 29 V CA -0.584 61.747 62.300 0.052 0.000 1.112 29 V CB -0.490 31.406 31.823 0.121 0.000 1.031 29 V HN 0.353 nan 8.190 nan 0.000 0.448 30 W N 2.360 123.583 121.300 -0.128 0.000 2.338 30 W HA -0.223 4.437 4.660 -0.000 0.000 0.304 30 W C 2.459 179.044 176.519 0.110 0.000 1.212 30 W CA 2.587 59.940 57.345 0.013 0.000 1.264 30 W CB 0.060 29.491 29.460 -0.048 0.000 1.142 30 W HN 0.553 nan 8.180 nan 0.000 0.512 31 Q N -0.353 119.523 119.800 0.126 0.000 2.112 31 Q HA -0.238 4.102 4.340 -0.000 0.000 0.206 31 Q C 1.969 177.995 176.000 0.044 0.000 0.987 31 Q CA 1.255 57.100 55.803 0.071 0.000 0.858 31 Q CB -1.328 27.445 28.738 0.060 0.000 0.905 31 Q HN 0.278 nan 8.270 nan 0.000 0.420 32 L N -0.255 121.008 121.223 0.067 0.000 2.156 32 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 32 L C 2.292 179.231 176.870 0.115 0.000 1.095 32 L CA 1.300 56.193 54.840 0.088 0.000 0.770 32 L CB -1.367 40.760 42.059 0.113 0.000 0.914 32 L HN 0.266 nan 8.230 nan 0.000 0.439 33 Y N -0.409 119.832 120.300 -0.098 0.000 2.220 33 Y HA -0.175 4.374 4.550 -0.000 0.000 0.291 33 Y C 2.532 178.369 175.900 -0.106 0.000 1.129 33 Y CA 1.162 59.156 58.100 -0.176 0.000 1.161 33 Y CB 0.177 38.328 38.460 -0.515 0.000 0.997 33 Y HN 0.039 nan 8.280 nan 0.000 0.522 34 I N -0.038 120.379 120.570 -0.255 0.000 2.315 34 I HA -0.134 4.036 4.170 -0.000 0.000 0.248 34 I C 1.746 177.805 176.117 -0.096 0.000 1.117 34 I CA 1.210 62.395 61.300 -0.192 0.000 1.404 34 I CB -0.805 37.129 38.000 -0.112 0.000 1.071 34 I HN 0.587 nan 8.210 nan 0.000 0.419 35 G N 0.733 109.510 108.800 -0.038 0.000 2.554 35 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.253 35 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.253 35 G C -0.112 174.788 174.900 0.000 0.000 1.172 35 G CA 0.082 45.179 45.100 -0.004 0.000 0.950 35 G HN 0.322 nan 8.290 nan 0.000 0.557 36 D N 1.703 122.101 120.400 -0.004 0.000 2.374 36 D HA 0.396 5.036 4.640 -0.000 0.000 0.240 36 D C 1.986 178.280 176.300 -0.010 0.000 1.229 36 D CA 0.969 54.967 54.000 -0.002 0.000 0.895 36 D CB 0.898 41.694 40.800 -0.006 0.000 1.046 36 D HN 0.657 nan 8.370 nan 0.000 0.498 37 T N 3.475 118.032 114.554 0.005 0.000 2.759 37 T HA -0.219 4.131 4.350 -0.000 0.000 0.269 37 T C 1.693 176.384 174.700 -0.016 0.000 1.042 37 T CA 1.221 63.326 62.100 0.009 0.000 1.140 37 T CB 0.111 69.005 68.868 0.043 0.000 0.864 37 T HN 0.378 nan 8.240 nan 0.000 0.455 38 R N 1.147 121.636 120.500 -0.018 0.000 2.081 38 R HA 0.035 4.374 4.340 -0.000 0.000 0.235 38 R C 3.047 179.308 176.300 -0.065 0.000 1.131 38 R CA 1.569 57.645 56.100 -0.040 0.000 0.960 38 R CB -0.918 29.367 30.300 -0.026 0.000 0.856 38 R HN 0.510 nan 8.270 nan 0.000 0.436 39 S N 0.877 116.547 115.700 -0.050 0.000 2.402 39 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 39 S C 2.094 176.648 174.600 -0.077 0.000 1.021 39 S CA 1.346 59.511 58.200 -0.058 0.000 0.974 39 S CB -0.057 63.121 63.200 -0.036 0.000 0.800 39 S HN 0.421 nan 8.310 nan 0.000 0.484 40 R N -0.057 120.403 120.500 -0.066 0.000 2.057 40 R HA 0.024 4.364 4.340 -0.000 0.000 0.229 40 R C 2.348 178.563 176.300 -0.141 0.000 1.136 40 R CA 2.002 58.070 56.100 -0.054 0.000 0.952 40 R CB -1.459 28.831 30.300 -0.017 0.000 0.848 40 R HN 0.312 nan 8.270 nan 0.000 0.430 41 T N -0.117 114.324 114.554 -0.188 0.000 2.929 41 T HA 0.014 4.364 4.350 -0.000 0.000 0.271 41 T C 1.691 176.082 174.700 -0.514 0.000 1.085 41 T CA 1.046 62.897 62.100 -0.417 0.000 1.125 41 T CB -0.321 68.420 68.868 -0.212 0.000 0.874 41 T HN 0.518 nan 8.240 nan 0.000 0.494 42 A N 0.623 123.258 122.820 -0.307 0.000 1.908 42 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 42 A C 1.238 178.631 177.584 -0.319 0.000 1.181 42 A CA 1.081 52.970 52.037 -0.247 0.000 0.627 42 A CB -0.334 18.576 19.000 -0.150 0.000 0.818 42 A HN 0.577 nan 8.150 nan 0.000 0.445 43 E N -1.965 118.021 120.200 -0.357 0.000 2.392 43 E HA 0.275 4.625 4.350 -0.000 0.000 0.259 43 E C 0.547 176.736 176.600 -0.685 0.000 1.108 43 E CA 0.449 56.661 56.400 -0.313 0.000 0.916 43 E CB 0.054 29.687 29.700 -0.112 0.000 0.989 43 E HN 0.609 nan 8.360 nan 0.000 0.432 44 Y N 0.453 120.498 120.300 -0.425 0.000 4.844 44 Y HA -0.454 4.096 4.550 -0.000 0.000 0.227 44 Y C 1.253 176.968 175.900 -0.309 0.000 0.989 44 Y CA 1.783 59.478 58.100 -0.676 0.000 1.966 44 Y CB -1.646 35.600 38.460 -2.023 0.000 1.551 44 Y HN 0.571 nan 8.280 nan 0.000 0.529 45 K N 1.763 121.834 120.400 -0.549 0.000 2.057 45 K HA -0.007 4.313 4.320 -0.000 0.000 0.207 45 K C 2.336 178.875 176.600 -0.102 0.000 1.049 45 K CA 1.792 57.890 56.287 -0.315 0.000 0.931 45 K CB -0.694 31.616 32.500 -0.317 0.000 0.714 45 K HN 0.545 nan 8.250 nan 0.000 0.440 46 A N 0.431 123.205 122.820 -0.076 0.000 1.883 46 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 46 A C 2.117 179.738 177.584 0.062 0.000 1.186 46 A CA 1.578 53.613 52.037 -0.004 0.000 0.624 46 A CB -1.227 17.776 19.000 0.004 0.000 0.822 46 A HN 0.757 nan 8.150 nan 0.000 0.444 47 W N 0.065 121.323 121.300 -0.070 0.000 2.408 47 W HA -0.071 4.588 4.660 -0.000 0.000 0.311 47 W C 1.759 178.297 176.519 0.032 0.000 1.190 47 W CA 1.553 58.899 57.345 0.001 0.000 1.321 47 W CB -0.351 29.133 29.460 0.040 0.000 1.143 47 W HN 0.274 nan 8.180 nan 0.000 0.501 48 L N 0.649 122.007 121.223 0.224 0.000 1.989 48 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 48 L C 2.295 179.051 176.870 -0.190 0.000 1.071 48 L CA 1.910 56.747 54.840 -0.005 0.000 0.749 48 L CB -1.505 40.697 42.059 0.238 0.000 0.890 48 L HN 0.043 nan 8.230 nan 0.000 0.431 49 L N -0.102 121.074 121.223 -0.077 0.000 2.012 49 L HA -0.099 4.240 4.340 -0.000 0.000 0.210 49 L C 2.593 179.443 176.870 -0.033 0.000 1.073 49 L CA 2.061 56.898 54.840 -0.005 0.000 0.748 49 L CB -2.055 40.033 42.059 0.050 0.000 0.891 49 L HN 0.413 nan 8.230 nan 0.000 0.431 50 G N -0.671 108.067 108.800 -0.103 0.000 2.476 50 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 50 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 50 G C 1.667 176.461 174.900 -0.176 0.000 1.164 50 G CA 1.074 46.101 45.100 -0.120 0.000 0.768 50 G HN 0.374 nan 8.290 nan 0.000 0.560 51 L N 0.577 121.564 121.223 -0.392 0.000 2.046 51 L HA 0.059 4.399 4.340 -0.000 0.000 0.208 51 L C 2.711 179.508 176.870 -0.121 0.000 1.077 51 L CA 1.407 56.020 54.840 -0.379 0.000 0.747 51 L CB -0.554 40.968 42.059 -0.896 0.000 0.896 51 L HN 0.239 nan 8.230 nan 0.000 0.432 52 L N -0.610 120.529 121.223 -0.139 0.000 1.989 52 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 52 L C 2.891 179.825 176.870 0.106 0.000 1.071 52 L CA 1.497 56.332 54.840 -0.007 0.000 0.749 52 L CB -0.738 41.307 42.059 -0.023 0.000 0.890 52 L HN 0.289 nan 8.230 nan 0.000 0.431 53 R N -0.191 120.378 120.500 0.114 0.000 2.073 53 R HA -0.197 4.143 4.340 -0.000 0.000 0.234 53 R C 2.120 178.427 176.300 0.012 0.000 1.134 53 R CA 1.124 57.264 56.100 0.065 0.000 0.952 53 R CB -0.739 29.585 30.300 0.041 0.000 0.850 53 R HN 0.489 nan 8.270 nan 0.000 0.433 54 Q N 0.742 120.537 119.800 -0.008 0.000 2.197 54 Q HA -0.181 4.159 4.340 -0.000 0.000 0.207 54 Q C 0.462 176.336 176.000 -0.210 0.000 0.984 54 Q CA 1.594 57.339 55.803 -0.097 0.000 0.869 54 Q CB 0.013 28.687 28.738 -0.107 0.000 0.906 54 Q HN 0.554 nan 8.270 nan 0.000 0.426 55 H N -1.862 117.170 119.070 -0.063 0.000 2.487 55 H HA 0.278 4.834 4.556 -0.000 0.000 0.290 55 H C 0.385 175.669 175.328 -0.074 0.000 1.081 55 H CA 0.433 56.447 56.048 -0.057 0.000 1.116 55 H CB 0.529 30.254 29.762 -0.060 0.000 1.560 55 H HN 0.329 nan 8.280 nan 0.000 0.548 56 G N 1.109 109.902 108.800 -0.012 0.000 2.386 56 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.295 56 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.295 56 G C -0.178 174.463 174.900 -0.432 0.000 0.979 56 G CA 0.340 45.373 45.100 -0.112 0.000 1.193 56 G HN 0.472 nan 8.290 nan 0.000 0.508 57 C N 1.305 120.408 119.300 -0.328 0.000 2.295 57 C HA 0.660 5.120 4.460 -0.000 0.000 0.331 57 C C 1.214 176.039 174.990 -0.276 0.000 1.280 57 C CA -0.719 58.133 59.018 -0.278 0.000 1.746 57 C CB 0.514 28.257 27.740 0.005 0.000 2.328 57 C HN 0.678 nan 8.230 nan 0.000 0.521 58 H N 0.352 119.552 119.070 0.217 0.000 2.926 58 H HA 0.203 4.759 4.556 -0.000 0.000 0.249 58 H C 0.572 176.056 175.328 0.260 0.000 0.963 58 H CA -0.022 56.145 56.048 0.197 0.000 1.158 58 H CB 0.328 30.123 29.762 0.055 0.000 1.445 58 H HN 0.488 nan 8.280 nan 0.000 0.452 59 R N 2.108 122.793 120.500 0.309 0.000 2.198 59 R HA 0.438 4.778 4.340 -0.000 0.000 0.339 59 R C -1.093 175.418 176.300 0.351 0.000 1.020 59 R CA -0.291 56.002 56.100 0.322 0.000 0.864 59 R CB 1.167 31.620 30.300 0.255 0.000 1.105 59 R HN -0.110 nan 8.270 nan 0.000 0.463 60 V N 5.615 125.702 119.914 0.287 0.000 2.448 60 V HA 0.340 4.460 4.120 -0.000 0.000 0.295 60 V C -0.663 175.408 176.094 -0.039 0.000 1.025 60 V CA -0.956 61.408 62.300 0.106 0.000 0.859 60 V CB 1.797 33.597 31.823 -0.038 0.000 0.988 60 V HN 0.513 nan 8.190 nan 0.000 0.431 61 L N 3.955 124.980 121.223 -0.330 0.000 2.296 61 L HA 0.698 5.037 4.340 -0.000 0.000 0.286 61 L C -0.620 176.095 176.870 -0.258 0.000 1.023 61 L CA 0.131 54.612 54.840 -0.598 0.000 0.812 61 L CB 1.545 42.712 42.059 -1.487 0.000 1.223 61 L HN 0.685 nan 8.230 nan 0.000 0.421 62 D N 3.452 123.783 120.400 -0.115 0.000 2.427 62 D HA 0.221 4.861 4.640 -0.000 0.000 0.226 62 D C 0.770 177.097 176.300 0.044 0.000 1.076 62 D CA -0.307 53.688 54.000 -0.008 0.000 0.849 62 D CB 1.519 42.355 40.800 0.060 0.000 1.052 62 D HN 0.408 nan 8.370 nan 0.000 0.515 63 V N 1.955 121.920 119.914 0.086 0.000 3.406 63 V HA 0.343 4.463 4.120 -0.000 0.000 0.263 63 V C 1.206 177.558 176.094 0.431 0.000 1.172 63 V CA 0.801 63.254 62.300 0.255 0.000 1.140 63 V CB -0.296 31.693 31.823 0.278 0.000 0.784 63 V HN 0.504 nan 8.190 nan 0.000 0.467 64 A N -1.098 121.895 122.820 0.289 0.000 2.793 64 A HA 0.305 4.625 4.320 -0.000 0.000 0.301 64 A C 1.596 179.262 177.584 0.137 0.000 1.172 64 A CA 0.422 52.631 52.037 0.287 0.000 0.973 64 A CB -0.732 18.443 19.000 0.291 0.000 1.164 64 A HN 0.504 nan 8.150 nan 0.000 0.542 65 C N -0.574 118.793 119.300 0.112 0.000 2.369 65 C HA -0.015 4.445 4.460 -0.000 0.000 0.273 65 C C 2.373 177.407 174.990 0.075 0.000 1.172 65 C CA 2.165 61.249 59.018 0.110 0.000 1.791 65 C CB -1.324 26.478 27.740 0.104 0.000 2.086 65 C HN 1.737 nan 8.230 nan 0.000 0.459 66 G N -0.578 108.199 108.800 -0.038 0.000 2.611 66 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.301 66 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.301 66 G C 0.900 175.782 174.900 -0.031 0.000 1.233 66 G CA 1.843 46.859 45.100 -0.141 0.000 0.993 66 G HN 1.358 nan 8.290 nan 0.000 0.553 67 T N -1.275 113.310 114.554 0.052 0.000 3.129 67 T HA 0.451 4.800 4.350 -0.000 0.000 0.251 67 T C 2.188 177.049 174.700 0.268 0.000 1.117 67 T CA 1.455 63.660 62.100 0.175 0.000 1.034 67 T CB 0.231 69.229 68.868 0.217 0.000 0.968 67 T HN 2.737 nan 8.240 nan 0.000 0.526 68 G N 0.554 109.516 108.800 0.271 0.000 2.176 68 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.232 68 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.232 68 G C 0.857 175.919 174.900 0.269 0.000 0.986 68 G CA 0.021 45.351 45.100 0.383 0.000 0.643 68 G HN 0.479 nan 8.290 nan 0.000 0.522 69 V N 1.082 121.129 119.914 0.221 0.000 2.222 69 V HA -0.294 3.826 4.120 -0.000 0.000 0.252 69 V C 2.413 178.573 176.094 0.111 0.000 1.060 69 V CA 2.774 65.174 62.300 0.166 0.000 1.027 69 V CB -0.445 31.479 31.823 0.169 0.000 0.644 69 V HN 0.490 nan 8.190 nan 0.000 0.448 70 D N -0.806 119.659 120.400 0.108 0.000 2.289 70 D HA -0.023 4.617 4.640 -0.000 0.000 0.207 70 D C 2.373 178.667 176.300 -0.010 0.000 0.966 70 D CA 1.138 55.181 54.000 0.072 0.000 0.868 70 D CB 0.151 41.013 40.800 0.103 0.000 0.943 70 D HN 0.415 nan 8.370 nan 0.000 0.514 71 S N 0.750 116.455 115.700 0.009 0.000 2.355 71 S HA -0.041 4.428 4.470 -0.000 0.000 0.222 71 S C 2.179 176.526 174.600 -0.422 0.000 1.031 71 S CA 0.334 58.471 58.200 -0.104 0.000 0.993 71 S CB 0.014 63.327 63.200 0.188 0.000 0.859 71 S HN 0.204 nan 8.310 nan 0.000 0.453 72 I N 1.488 121.846 120.570 -0.353 0.000 2.208 72 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 72 I C 2.602 178.583 176.117 -0.227 0.000 1.097 72 I CA 1.250 62.321 61.300 -0.381 0.000 1.363 72 I CB -0.287 37.719 38.000 0.010 0.000 1.051 72 I HN 0.359 nan 8.210 nan 0.000 0.413 73 M N 0.581 120.113 119.600 -0.113 0.000 2.080 73 M HA -0.237 4.243 4.480 -0.000 0.000 0.260 73 M C 2.349 178.594 176.300 -0.091 0.000 1.068 73 M CA 2.036 57.293 55.300 -0.071 0.000 1.109 73 M CB -0.274 32.298 32.600 -0.047 0.000 1.342 73 M HN 0.239 nan 8.290 nan 0.000 0.405 74 L N -0.574 120.560 121.223 -0.148 0.000 2.141 74 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 74 L C 2.383 179.224 176.870 -0.048 0.000 1.094 74 L CA 0.699 55.467 54.840 -0.121 0.000 0.763 74 L CB -0.686 41.208 42.059 -0.275 0.000 0.908 74 L HN 0.174 nan 8.230 nan 0.000 0.437 75 V N 0.092 119.811 119.914 -0.325 0.000 2.261 75 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 75 V C 2.341 178.247 176.094 -0.314 0.000 1.047 75 V CA 1.824 63.830 62.300 -0.491 0.000 1.015 75 V CB -0.427 30.700 31.823 -1.160 0.000 0.642 75 V HN 0.465 nan 8.190 nan 0.000 0.446 76 E N -0.273 119.789 120.200 -0.230 0.000 2.160 76 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 76 E C 1.821 178.418 176.600 -0.004 0.000 0.991 76 E CA 0.994 57.372 56.400 -0.037 0.000 0.810 76 E CB -0.118 29.614 29.700 0.053 0.000 0.742 76 E HN 0.499 nan 8.360 nan 0.000 0.466 77 E N -0.354 119.870 120.200 0.041 0.000 2.485 77 E HA -0.001 4.349 4.350 -0.000 0.000 0.194 77 E C 1.021 177.621 176.600 -0.001 0.000 1.098 77 E CA 0.539 56.995 56.400 0.095 0.000 0.878 77 E CB 0.327 30.187 29.700 0.267 0.000 0.939 77 E HN 0.429 nan 8.360 nan 0.000 0.503 78 G N 0.684 109.462 108.800 -0.038 0.000 2.159 78 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.256 78 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.256 78 G C 0.152 174.954 174.900 -0.164 0.000 0.977 78 G CA 0.058 45.081 45.100 -0.127 0.000 0.652 78 G HN 0.228 nan 8.290 nan 0.000 0.531 79 F N 0.919 120.834 119.950 -0.057 0.000 2.378 79 F HA 0.612 5.139 4.527 -0.000 0.000 0.319 79 F C 1.214 176.998 175.800 -0.026 0.000 1.155 79 F CA 0.206 58.195 58.000 -0.018 0.000 1.157 79 F CB 1.537 40.519 39.000 -0.030 0.000 1.252 79 F HN 0.024 nan 8.300 nan 0.000 0.550 80 S N 2.332 118.177 115.700 0.242 0.000 2.466 80 S HA 0.493 4.963 4.470 -0.000 0.000 0.313 80 S C -0.943 173.782 174.600 0.208 0.000 1.078 80 S CA -0.664 57.639 58.200 0.173 0.000 1.115 80 S CB -0.193 63.106 63.200 0.165 0.000 1.006 80 S HN 0.562 nan 8.310 nan 0.000 0.487 81 V N 3.994 123.999 119.914 0.152 0.000 2.667 81 V HA 0.949 5.068 4.120 -0.000 0.000 0.308 81 V C -0.233 176.044 176.094 0.305 0.000 1.048 81 V CA -0.233 62.166 62.300 0.164 0.000 0.928 81 V CB 1.759 33.591 31.823 0.014 0.000 1.004 81 V HN 0.804 nan 8.190 nan 0.000 0.444 82 T N 2.720 117.430 114.554 0.261 0.000 2.841 82 T HA 0.706 5.056 4.350 -0.000 0.000 0.285 82 T C -0.438 174.367 174.700 0.175 0.000 0.991 82 T CA -0.292 61.964 62.100 0.260 0.000 0.966 82 T CB 1.320 70.341 68.868 0.255 0.000 0.962 82 T HN 1.087 nan 8.240 nan 0.000 0.438 83 S N 2.907 118.732 115.700 0.208 0.000 2.482 83 S HA 0.781 5.250 4.470 -0.000 0.000 0.303 83 S C 0.076 174.708 174.600 0.052 0.000 1.091 83 S CA -0.775 57.520 58.200 0.158 0.000 1.057 83 S CB 1.380 64.768 63.200 0.314 0.000 1.031 83 S HN 1.221 nan 8.310 nan 0.000 0.485 84 V N -0.797 119.145 119.914 0.046 0.000 3.074 84 V HA 0.896 5.015 4.120 -0.000 0.000 0.314 84 V C -1.031 175.070 176.094 0.013 0.000 1.117 84 V CA -0.662 61.649 62.300 0.019 0.000 1.014 84 V CB 2.100 33.944 31.823 0.035 0.000 1.057 84 V HN 0.903 nan 8.190 nan 0.000 0.438 85 D N 0.589 120.956 120.400 -0.054 0.000 2.720 85 D HA 0.506 5.146 4.640 -0.000 0.000 0.239 85 D C 0.241 176.424 176.300 -0.196 0.000 1.218 85 D CA 0.162 54.085 54.000 -0.128 0.000 0.748 85 D CB 2.453 43.176 40.800 -0.128 0.000 1.387 85 D HN 0.872 nan 8.370 nan 0.000 0.438 86 A N 1.453 124.092 122.820 -0.302 0.000 2.081 86 A HA 0.124 4.444 4.320 -0.000 0.000 0.214 86 A C 1.000 178.451 177.584 -0.221 0.000 1.158 86 A CA 0.687 52.559 52.037 -0.274 0.000 0.724 86 A CB 0.123 18.907 19.000 -0.360 0.000 0.826 86 A HN 0.249 nan 8.150 nan 0.000 0.463 87 S N 1.073 116.620 115.700 -0.255 0.000 2.410 87 S HA 0.283 4.753 4.470 -0.000 0.000 0.304 87 S C 0.622 175.128 174.600 -0.157 0.000 1.095 87 S CA -0.133 57.944 58.200 -0.205 0.000 1.089 87 S CB 0.469 63.491 63.200 -0.296 0.000 0.968 87 S HN 0.464 nan 8.310 nan 0.000 0.480 88 D N 4.863 125.197 120.400 -0.111 0.000 2.348 88 D HA -0.040 4.600 4.640 -0.000 0.000 0.216 88 D C 1.220 177.477 176.300 -0.073 0.000 0.970 88 D CA 0.640 54.583 54.000 -0.095 0.000 0.889 88 D CB 0.119 40.868 40.800 -0.086 0.000 0.912 88 D HN 0.452 nan 8.370 nan 0.000 0.524 89 K N -0.283 120.087 120.400 -0.049 0.000 2.116 89 K HA 0.086 4.406 4.320 -0.000 0.000 0.203 89 K C 2.043 178.708 176.600 0.109 0.000 1.052 89 K CA 0.523 56.821 56.287 0.019 0.000 0.952 89 K CB 0.025 32.549 32.500 0.040 0.000 0.729 89 K HN 0.265 nan 8.250 nan 0.000 0.446 90 M N 0.145 119.739 119.600 -0.010 0.000 2.191 90 M HA -0.075 4.405 4.480 -0.000 0.000 0.262 90 M C 2.142 178.481 176.300 0.065 0.000 1.083 90 M CA 0.752 56.044 55.300 -0.013 0.000 1.154 90 M CB -0.504 31.901 32.600 -0.326 0.000 1.344 90 M HN 0.012 nan 8.290 nan 0.000 0.431 91 L N 1.616 122.814 121.223 -0.042 0.000 2.081 91 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 91 L C 2.439 179.286 176.870 -0.039 0.000 1.080 91 L CA 1.963 56.776 54.840 -0.046 0.000 0.754 91 L CB -1.081 40.922 42.059 -0.094 0.000 0.893 91 L HN 0.359 nan 8.230 nan 0.000 0.433 92 K N -1.968 118.387 120.400 -0.074 0.000 2.286 92 K HA -0.249 4.071 4.320 -0.000 0.000 0.203 92 K C 1.832 178.275 176.600 -0.262 0.000 1.045 92 K CA 1.862 58.032 56.287 -0.194 0.000 0.935 92 K CB -0.390 31.942 32.500 -0.280 0.000 0.737 92 K HN 0.334 nan 8.250 nan 0.000 0.460 93 Y N 0.019 120.316 120.300 -0.005 0.000 2.347 93 Y HA 0.192 4.741 4.550 -0.000 0.000 0.294 93 Y C 2.592 178.539 175.900 0.080 0.000 1.117 93 Y CA 0.657 58.785 58.100 0.046 0.000 1.184 93 Y CB -0.160 38.341 38.460 0.069 0.000 1.047 93 Y HN 0.186 nan 8.280 nan 0.000 0.546 94 A N 0.171 123.113 122.820 0.203 0.000 1.877 94 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 94 A C 2.045 179.651 177.584 0.037 0.000 1.186 94 A CA 1.413 53.565 52.037 0.191 0.000 0.620 94 A CB -0.884 18.190 19.000 0.124 0.000 0.822 94 A HN 0.301 nan 8.150 nan 0.000 0.443 95 L N -0.075 121.103 121.223 -0.074 0.000 2.012 95 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 95 L C 2.333 179.226 176.870 0.038 0.000 1.073 95 L CA 2.190 56.971 54.840 -0.099 0.000 0.748 95 L CB -1.276 40.708 42.059 -0.125 0.000 0.891 95 L HN 0.437 nan 8.230 nan 0.000 0.431 96 K N -0.567 119.856 120.400 0.039 0.000 2.074 96 K HA -0.263 4.057 4.320 -0.000 0.000 0.209 96 K C 2.053 178.769 176.600 0.193 0.000 1.048 96 K CA 1.713 58.058 56.287 0.096 0.000 0.926 96 K CB 0.068 32.591 32.500 0.040 0.000 0.713 96 K HN 0.190 nan 8.250 nan 0.000 0.444 97 E N 0.749 121.078 120.200 0.215 0.000 2.047 97 E HA -0.193 4.156 4.350 -0.000 0.000 0.191 97 E C 1.945 178.699 176.600 0.257 0.000 0.987 97 E CA 1.424 57.969 56.400 0.240 0.000 0.799 97 E CB -0.079 29.825 29.700 0.341 0.000 0.752 97 E HN 0.155 nan 8.360 nan 0.000 0.449 98 R N -0.337 120.396 120.500 0.389 0.000 2.103 98 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 98 R C 2.375 178.859 176.300 0.306 0.000 1.142 98 R CA 1.826 58.214 56.100 0.480 0.000 0.960 98 R CB -0.745 29.741 30.300 0.309 0.000 0.858 98 R HN 0.513 nan 8.270 nan 0.000 0.439 99 W N 1.530 122.874 121.300 0.074 0.000 2.355 99 W HA -0.205 4.454 4.660 -0.000 0.000 0.309 99 W C 1.177 177.707 176.519 0.018 0.000 1.206 99 W CA 1.316 58.684 57.345 0.037 0.000 1.284 99 W CB -0.356 29.108 29.460 0.007 0.000 1.145 99 W HN 0.194 nan 8.180 nan 0.000 0.502 100 N N 0.705 119.438 118.700 0.055 0.000 2.205 100 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 100 N C 1.273 176.661 175.510 -0.203 0.000 1.015 100 N CA 1.572 54.569 53.050 -0.087 0.000 0.862 100 N CB -0.503 37.990 38.487 0.009 0.000 0.986 100 N HN 0.344 nan 8.380 nan 0.000 0.429 101 R N 0.718 121.084 120.500 -0.223 0.000 2.552 101 R HA 0.217 4.557 4.340 -0.000 0.000 0.314 101 R C 1.496 177.689 176.300 -0.177 0.000 1.041 101 R CA -0.217 55.690 56.100 -0.321 0.000 1.076 101 R CB 0.284 30.127 30.300 -0.763 0.000 1.290 101 R HN 0.248 nan 8.270 nan 0.000 0.563 102 R N 1.265 121.655 120.500 -0.183 0.000 2.211 102 R HA -0.106 4.234 4.340 -0.000 0.000 0.240 102 R C 0.823 177.066 176.300 -0.094 0.000 1.144 102 R CA 1.197 57.222 56.100 -0.125 0.000 0.992 102 R CB 0.006 30.064 30.300 -0.404 0.000 0.869 102 R HN -0.095 nan 8.270 nan 0.000 0.462 103 K N 1.292 121.609 120.400 -0.139 0.000 2.439 103 K HA 0.057 4.377 4.320 -0.000 0.000 0.197 103 K C -0.109 176.483 176.600 -0.013 0.000 1.041 103 K CA 0.555 56.791 56.287 -0.085 0.000 0.970 103 K CB 0.106 32.542 32.500 -0.107 0.000 0.773 103 K HN 0.467 nan 8.250 nan 0.000 0.479 104 E N 1.125 121.345 120.200 0.033 0.000 2.152 104 E HA 0.062 4.412 4.350 -0.000 0.000 0.285 104 E C -1.873 174.826 176.600 0.166 0.000 1.043 104 E CA -1.913 54.555 56.400 0.113 0.000 0.839 104 E CB 1.136 30.952 29.700 0.193 0.000 1.069 104 E HN -0.143 nan 8.360 nan 0.000 0.399 105 P HA -0.319 nan 4.420 nan 0.000 0.218 105 P C 1.097 178.463 177.300 0.110 0.000 1.154 105 P CA 1.694 64.848 63.100 0.091 0.000 0.872 105 P CB 0.216 31.949 31.700 0.054 0.000 0.790 106 A N -1.348 121.539 122.820 0.111 0.000 1.873 106 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 106 A C 2.011 179.594 177.584 -0.002 0.000 1.193 106 A CA 1.853 53.903 52.037 0.022 0.000 0.629 106 A CB -1.859 17.121 19.000 -0.033 0.000 0.826 106 A HN 0.124 nan 8.150 nan 0.000 0.447 107 F N -0.186 119.825 119.950 0.102 0.000 2.407 107 F HA -0.062 4.464 4.527 -0.000 0.000 0.299 107 F C 1.958 177.896 175.800 0.230 0.000 1.097 107 F CA 1.386 59.512 58.000 0.210 0.000 1.422 107 F CB -0.405 38.713 39.000 0.196 0.000 1.067 107 F HN 0.402 nan 8.300 nan 0.000 0.539 108 D N 0.227 120.798 120.400 0.284 0.000 2.264 108 D HA -0.145 4.495 4.640 -0.000 0.000 0.208 108 D C 1.400 177.809 176.300 0.182 0.000 0.966 108 D CA 1.109 55.229 54.000 0.200 0.000 0.864 108 D CB -0.031 40.846 40.800 0.128 0.000 0.933 108 D HN 0.151 nan 8.370 nan 0.000 0.499 109 K N -0.834 119.671 120.400 0.175 0.000 2.397 109 K HA 0.098 4.417 4.320 -0.000 0.000 0.202 109 K C -0.505 176.231 176.600 0.227 0.000 1.022 109 K CA -0.587 55.794 56.287 0.157 0.000 1.141 109 K CB 0.379 32.942 32.500 0.104 0.000 0.857 109 K HN 0.187 nan 8.250 nan 0.000 0.514 110 W N 2.021 123.338 121.300 0.029 0.000 2.322 110 W HA 0.231 4.891 4.660 -0.000 0.000 0.307 110 W C -0.785 175.771 176.519 0.062 0.000 1.220 110 W CA -0.953 56.401 57.345 0.015 0.000 1.210 110 W CB 0.501 29.948 29.460 -0.023 0.000 1.223 110 W HN -0.345 nan 8.180 nan 0.000 0.511 111 V N 9.001 129.057 119.914 0.236 0.000 2.398 111 V HA 0.388 4.508 4.120 -0.000 0.000 0.286 111 V C 0.038 176.022 176.094 -0.183 0.000 1.026 111 V CA -0.765 61.543 62.300 0.013 0.000 0.868 111 V CB 1.094 32.988 31.823 0.117 0.000 0.982 111 V HN 0.327 nan 8.190 nan 0.000 0.443 112 I N 4.865 125.260 120.570 -0.290 0.000 2.439 112 I HA 0.575 4.745 4.170 -0.000 0.000 0.285 112 I C -0.526 175.495 176.117 -0.160 0.000 1.021 112 I CA -0.355 60.759 61.300 -0.311 0.000 1.091 112 I CB 1.757 39.434 38.000 -0.538 0.000 1.242 112 I HN 0.498 nan 8.210 nan 0.000 0.439 113 E N 4.406 124.551 120.200 -0.090 0.000 2.416 113 E HA 0.460 4.810 4.350 -0.000 0.000 0.273 113 E C -1.131 175.435 176.600 -0.057 0.000 0.935 113 E CA -0.853 55.510 56.400 -0.061 0.000 0.784 113 E CB 2.249 31.935 29.700 -0.022 0.000 1.301 113 E HN 0.447 nan 8.360 nan 0.000 0.454 114 E N 0.234 120.399 120.200 -0.059 0.000 2.301 114 E HA 0.627 4.977 4.350 -0.000 0.000 0.275 114 E C -0.823 175.746 176.600 -0.053 0.000 1.030 114 E CA -0.359 55.999 56.400 -0.070 0.000 0.852 114 E CB 1.321 30.975 29.700 -0.077 0.000 1.060 114 E HN 0.486 nan 8.360 nan 0.000 0.401 115 A N 3.292 126.069 122.820 -0.071 0.000 2.586 115 A HA 0.474 4.794 4.320 -0.000 0.000 0.291 115 A C -1.634 175.880 177.584 -0.118 0.000 1.062 115 A CA -0.826 51.180 52.037 -0.051 0.000 0.666 115 A CB 1.720 20.724 19.000 0.007 0.000 1.281 115 A HN 0.527 nan 8.150 nan 0.000 0.421 116 N N 0.571 119.217 118.700 -0.091 0.000 2.410 116 N HA 0.240 4.980 4.740 -0.000 0.000 0.287 116 N C 0.383 175.890 175.510 -0.005 0.000 1.044 116 N CA -0.594 52.349 53.050 -0.178 0.000 0.881 116 N CB 0.814 39.216 38.487 -0.141 0.000 1.405 116 N HN 0.647 nan 8.380 nan 0.000 0.490 117 W N 2.468 123.794 121.300 0.044 0.000 2.290 117 W HA -0.208 4.452 4.660 -0.000 0.000 0.311 117 W C 1.693 178.249 176.519 0.062 0.000 1.238 117 W CA 0.219 57.609 57.345 0.074 0.000 1.255 117 W CB -0.877 28.664 29.460 0.134 0.000 1.145 117 W HN 0.493 nan 8.180 nan 0.000 0.506 118 L N 0.132 121.493 121.223 0.231 0.000 2.127 118 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 118 L C 2.029 178.958 176.870 0.098 0.000 1.089 118 L CA 2.476 57.402 54.840 0.143 0.000 0.757 118 L CB -1.853 40.254 42.059 0.079 0.000 0.899 118 L HN 0.125 nan 8.230 nan 0.000 0.434 119 T N -5.804 108.798 114.554 0.080 0.000 3.231 119 T HA 0.145 4.495 4.350 -0.000 0.000 0.292 119 T C 1.484 176.226 174.700 0.070 0.000 1.001 119 T CA -0.293 61.841 62.100 0.058 0.000 0.920 119 T CB -0.062 68.823 68.868 0.028 0.000 1.140 119 T HN -0.055 nan 8.240 nan 0.000 0.525 120 L N 3.651 124.939 121.223 0.109 0.000 1.997 120 L HA -0.205 4.135 4.340 -0.000 0.000 0.216 120 L C 2.321 179.249 176.870 0.096 0.000 1.074 120 L CA 2.648 57.561 54.840 0.122 0.000 0.763 120 L CB -0.650 41.513 42.059 0.174 0.000 0.890 120 L HN 0.478 nan 8.230 nan 0.000 0.434 121 D N -0.700 119.750 120.400 0.083 0.000 2.191 121 D HA -0.300 4.340 4.640 -0.000 0.000 0.195 121 D C 1.689 178.025 176.300 0.059 0.000 1.003 121 D CA 2.206 56.246 54.000 0.066 0.000 0.867 121 D CB -0.474 40.355 40.800 0.048 0.000 0.926 121 D HN 0.485 nan 8.370 nan 0.000 0.450 122 K N -0.616 119.815 120.400 0.051 0.000 2.334 122 K HA 0.065 4.385 4.320 -0.000 0.000 0.195 122 K C 1.403 178.029 176.600 0.042 0.000 1.045 122 K CA 0.361 56.672 56.287 0.041 0.000 1.004 122 K CB 0.508 33.025 32.500 0.029 0.000 0.837 122 K HN 0.001 nan 8.250 nan 0.000 0.510 123 D N 0.741 121.171 120.400 0.050 0.000 2.120 123 D HA -0.038 4.602 4.640 -0.000 0.000 0.202 123 D C 0.171 176.510 176.300 0.065 0.000 0.972 123 D CA 0.968 54.995 54.000 0.046 0.000 0.837 123 D CB 0.427 41.251 40.800 0.040 0.000 0.989 123 D HN -0.130 nan 8.370 nan 0.000 0.469 124 V N 2.909 122.880 119.914 0.095 0.000 2.304 124 V HA 0.238 4.358 4.120 -0.000 0.000 0.278 124 V C -2.446 173.738 176.094 0.149 0.000 1.018 124 V CA -1.568 60.815 62.300 0.138 0.000 0.814 124 V CB 1.556 33.486 31.823 0.178 0.000 1.021 124 V HN -0.090 nan 8.190 nan 0.000 0.440 125 P HA 0.201 nan 4.420 nan 0.000 0.267 125 P C 0.841 178.186 177.300 0.074 0.000 1.328 125 P CA 0.071 63.218 63.100 0.078 0.000 0.990 125 P CB 1.004 32.732 31.700 0.046 0.000 1.168 126 A N 4.063 126.943 122.820 0.100 0.000 1.902 126 A HA 0.112 4.432 4.320 -0.000 0.000 0.217 126 A C 1.801 179.328 177.584 -0.095 0.000 1.181 126 A CA 1.823 53.890 52.037 0.049 0.000 0.623 126 A CB -1.489 17.594 19.000 0.139 0.000 0.818 126 A HN 0.587 nan 8.150 nan 0.000 0.443 127 G N 0.202 108.981 108.800 -0.034 0.000 2.620 127 G HA2 -0.522 3.438 3.960 -0.000 0.000 0.315 127 G HA3 -0.522 3.438 3.960 -0.000 0.000 0.315 127 G C 0.580 175.447 174.900 -0.055 0.000 1.179 127 G CA 1.354 46.426 45.100 -0.046 0.000 0.971 127 G HN 0.706 nan 8.290 nan 0.000 0.544 128 D N 1.376 121.725 120.400 -0.085 0.000 2.178 128 D HA 0.382 5.022 4.640 -0.000 0.000 0.201 128 D C 1.608 177.864 176.300 -0.072 0.000 0.980 128 D CA 2.223 56.183 54.000 -0.067 0.000 0.842 128 D CB -0.404 40.353 40.800 -0.072 0.000 0.948 128 D HN 2.110 nan 8.370 nan 0.000 0.472 129 G N -1.086 107.618 108.800 -0.160 0.000 2.555 129 G HA2 0.043 4.003 3.960 -0.000 0.000 0.686 129 G HA3 0.043 4.003 3.960 -0.000 0.000 0.686 129 G C -0.957 173.811 174.900 -0.219 0.000 1.275 129 G CA -0.936 44.098 45.100 -0.110 0.000 0.871 129 G HN 0.093 nan 8.290 nan 0.000 0.603 130 F N -0.042 119.941 119.950 0.056 0.000 2.440 130 F HA 0.509 5.036 4.527 -0.000 0.000 0.328 130 F C 1.438 177.270 175.800 0.054 0.000 1.070 130 F CA -0.536 57.501 58.000 0.061 0.000 1.011 130 F CB 1.262 40.298 39.000 0.061 0.000 1.226 130 F HN 0.397 nan 8.300 nan 0.000 0.491 131 D N 0.715 121.262 120.400 0.244 0.000 2.224 131 D HA 0.149 4.789 4.640 -0.000 0.000 0.205 131 D C 0.261 176.622 176.300 0.103 0.000 0.965 131 D CA 0.970 55.048 54.000 0.131 0.000 0.852 131 D CB 0.166 41.009 40.800 0.072 0.000 0.947 131 D HN 0.417 nan 8.370 nan 0.000 0.494 132 A N -0.270 122.625 122.820 0.125 0.000 2.574 132 A HA 0.569 4.889 4.320 -0.000 0.000 0.297 132 A C -1.326 176.273 177.584 0.025 0.000 1.062 132 A CA -0.583 51.481 52.037 0.045 0.000 0.686 132 A CB 1.747 20.730 19.000 -0.028 0.000 1.285 132 A HN -0.113 nan 8.150 nan 0.000 0.403 133 V N 2.405 122.321 119.914 0.004 0.000 2.656 133 V HA 0.682 4.802 4.120 -0.000 0.000 0.307 133 V C -0.463 175.616 176.094 -0.025 0.000 1.051 133 V CA -0.335 61.940 62.300 -0.042 0.000 0.893 133 V CB 1.612 33.426 31.823 -0.016 0.000 0.999 133 V HN 0.992 nan 8.190 nan 0.000 0.426 134 I N 1.132 121.679 120.570 -0.038 0.000 2.608 134 I HA 0.794 4.964 4.170 -0.000 0.000 0.295 134 I C -0.908 175.207 176.117 -0.003 0.000 1.049 134 I CA -0.400 60.896 61.300 -0.006 0.000 1.063 134 I CB 2.088 40.090 38.000 0.003 0.000 1.248 134 I HN 0.625 nan 8.210 nan 0.000 0.424 135 C N 7.607 126.904 119.300 -0.005 0.000 2.801 135 C HA 0.715 5.175 4.460 -0.000 0.000 0.296 135 C C -0.720 174.263 174.990 -0.011 0.000 1.054 135 C CA -0.202 58.813 59.018 -0.004 0.000 1.442 135 C CB -0.039 27.644 27.740 -0.096 0.000 1.860 135 C HN 0.698 nan 8.230 nan 0.000 0.459 136 L N 2.849 124.047 121.223 -0.041 0.000 2.271 136 L HA 0.863 5.203 4.340 -0.000 0.000 0.265 136 L C 1.271 177.939 176.870 -0.336 0.000 1.013 136 L CA 0.636 55.349 54.840 -0.211 0.000 0.820 136 L CB 0.703 42.601 42.059 -0.268 0.000 1.352 136 L HN 0.860 nan 8.230 nan 0.000 0.443 137 G N 1.523 109.784 108.800 -0.898 0.000 2.160 137 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.244 137 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.244 137 G C 0.534 175.486 174.900 0.088 0.000 1.022 137 G CA 0.557 45.222 45.100 -0.724 0.000 0.741 137 G HN 0.967 nan 8.290 nan 0.000 0.508 138 N N -1.403 117.374 118.700 0.128 0.000 2.727 138 N HA -0.188 4.551 4.740 -0.000 0.000 0.251 138 N C 1.203 176.993 175.510 0.467 0.000 1.040 138 N CA 1.625 54.879 53.050 0.340 0.000 0.712 138 N CB -1.166 37.557 38.487 0.394 0.000 0.912 138 N HN 0.604 nan 8.380 nan 0.000 0.545 139 S N -0.621 115.365 115.700 0.477 0.000 2.387 139 S HA 0.093 4.563 4.470 -0.000 0.000 0.221 139 S C 1.293 176.419 174.600 0.876 0.000 1.041 139 S CA 0.557 59.194 58.200 0.728 0.000 0.959 139 S CB -0.230 63.334 63.200 0.607 0.000 0.843 139 S HN 0.479 nan 8.310 nan 0.000 0.488 140 F N 3.090 123.246 119.950 0.343 0.000 2.161 140 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 140 F C 2.289 178.364 175.800 0.458 0.000 1.089 140 F CA 1.003 59.113 58.000 0.182 0.000 1.282 140 F CB -0.523 38.430 39.000 -0.079 0.000 1.010 140 F HN 0.196 nan 8.300 nan 0.000 0.485 141 A N -0.998 122.163 122.820 0.568 0.000 2.139 141 A HA -0.271 4.049 4.320 -0.000 0.000 0.221 141 A C 1.713 179.564 177.584 0.445 0.000 1.159 141 A CA 1.953 54.325 52.037 0.558 0.000 0.662 141 A CB -1.355 18.019 19.000 0.623 0.000 0.796 141 A HN 0.665 nan 8.150 nan 0.000 0.463 142 H N -1.828 117.546 119.070 0.505 0.000 2.423 142 H HA 0.057 4.612 4.556 -0.000 0.000 0.297 142 H C 0.329 175.760 175.328 0.171 0.000 1.075 142 H CA 0.463 56.695 56.048 0.307 0.000 1.342 142 H CB -0.042 29.907 29.762 0.312 0.000 1.395 142 H HN 0.373 nan 8.280 nan 0.000 0.530 143 L N 3.598 124.971 121.223 0.250 0.000 2.534 143 L HA 0.074 4.414 4.340 -0.000 0.000 0.271 143 L C -2.076 174.928 176.870 0.223 0.000 1.178 143 L CA -1.699 53.227 54.840 0.144 0.000 0.907 143 L CB 0.374 42.403 42.059 -0.051 0.000 1.164 143 L HN 0.029 nan 8.230 nan 0.000 0.482 144 P HA 0.127 nan 4.420 nan 0.000 0.278 144 P C -0.645 176.638 177.300 -0.027 0.000 1.258 144 P CA -0.431 62.734 63.100 0.107 0.000 0.811 144 P CB 0.981 32.709 31.700 0.047 0.000 1.063 145 D N -0.121 120.242 120.400 -0.060 0.000 2.358 145 D HA -0.023 4.616 4.640 -0.000 0.000 0.224 145 D C 1.423 177.719 176.300 -0.006 0.000 1.123 145 D CA 0.204 54.082 54.000 -0.204 0.000 0.833 145 D CB -0.302 40.434 40.800 -0.107 0.000 0.946 145 D HN 0.237 nan 8.370 nan 0.000 0.505 146 S N 0.281 116.002 115.700 0.036 0.000 2.408 146 S HA -0.309 4.160 4.470 -0.000 0.000 0.241 146 S C 1.902 176.515 174.600 0.022 0.000 1.080 146 S CA 0.943 59.179 58.200 0.059 0.000 1.109 146 S CB -0.429 62.790 63.200 0.032 0.000 0.966 146 S HN 0.107 nan 8.310 nan 0.000 0.449 147 K N 1.681 122.070 120.400 -0.017 0.000 2.520 147 K HA -0.044 4.276 4.320 -0.000 0.000 0.197 147 K C 1.814 178.403 176.600 -0.018 0.000 1.044 147 K CA 0.969 57.243 56.287 -0.022 0.000 0.938 147 K CB -1.122 31.354 32.500 -0.039 0.000 0.767 147 K HN 0.786 nan 8.250 nan 0.000 0.481 148 G N 1.264 110.060 108.800 -0.006 0.000 2.454 148 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.225 148 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.225 148 G C -0.252 174.644 174.900 -0.006 0.000 1.138 148 G CA 0.392 45.490 45.100 -0.002 0.000 0.667 148 G HN 0.520 nan 8.290 nan 0.000 0.512 149 D N 0.477 120.858 120.400 -0.031 0.000 2.228 149 D HA 0.553 5.193 4.640 -0.000 0.000 0.247 149 D C 0.630 176.868 176.300 -0.104 0.000 0.995 149 D CA -0.836 53.141 54.000 -0.038 0.000 0.903 149 D CB 0.908 41.694 40.800 -0.024 0.000 1.205 149 D HN 0.274 nan 8.370 nan 0.000 0.459 150 Q N 0.209 119.942 119.800 -0.112 0.000 2.408 150 Q HA -0.036 4.304 4.340 -0.000 0.000 0.214 150 Q C 1.267 177.193 176.000 -0.124 0.000 0.957 150 Q CA 0.071 55.736 55.803 -0.231 0.000 0.965 150 Q CB -0.205 28.503 28.738 -0.049 0.000 0.991 150 Q HN 0.614 nan 8.270 nan 0.000 0.505 151 S N 0.037 115.686 115.700 -0.085 0.000 2.368 151 S HA -0.313 4.157 4.470 -0.000 0.000 0.226 151 S C 1.467 176.064 174.600 -0.006 0.000 1.044 151 S CA 1.647 59.828 58.200 -0.031 0.000 1.062 151 S CB -0.236 62.948 63.200 -0.028 0.000 0.931 151 S HN 0.473 nan 8.310 nan 0.000 0.440 152 E N 1.008 121.182 120.200 -0.044 0.000 2.085 152 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 152 E C 2.020 178.710 176.600 0.150 0.000 0.994 152 E CA 1.698 58.112 56.400 0.024 0.000 0.801 152 E CB -0.531 29.159 29.700 -0.017 0.000 0.743 152 E HN 0.791 nan 8.360 nan 0.000 0.453 153 H N 0.086 119.185 119.070 0.049 0.000 2.290 153 H HA -0.028 4.528 4.556 -0.000 0.000 0.298 153 H C 2.296 177.723 175.328 0.165 0.000 1.087 153 H CA 1.020 57.161 56.048 0.154 0.000 1.291 153 H CB 0.061 29.895 29.762 0.121 0.000 1.369 153 H HN -0.001 nan 8.280 nan 0.000 0.492 154 R N 0.221 120.835 120.500 0.191 0.000 2.081 154 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 154 R C 2.386 178.721 176.300 0.059 0.000 1.131 154 R CA 1.192 57.335 56.100 0.073 0.000 0.960 154 R CB -0.301 30.017 30.300 0.030 0.000 0.856 154 R HN 0.178 nan 8.270 nan 0.000 0.436 155 L N 0.604 121.875 121.223 0.080 0.000 1.976 155 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 155 L C 2.268 179.201 176.870 0.105 0.000 1.071 155 L CA 2.179 57.060 54.840 0.070 0.000 0.746 155 L CB -0.751 41.349 42.059 0.069 0.000 0.890 155 L HN 0.147 nan 8.230 nan 0.000 0.432 156 A N -0.713 122.222 122.820 0.193 0.000 1.883 156 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 156 A C 2.187 179.891 177.584 0.200 0.000 1.186 156 A CA 2.029 54.238 52.037 0.287 0.000 0.624 156 A CB -1.061 18.212 19.000 0.456 0.000 0.822 156 A HN 0.450 nan 8.150 nan 0.000 0.444 157 L N -0.246 121.068 121.223 0.151 0.000 2.191 157 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 157 L C 2.273 179.030 176.870 -0.189 0.000 1.103 157 L CA 2.228 56.987 54.840 -0.135 0.000 0.769 157 L CB -0.786 41.119 42.059 -0.255 0.000 0.908 157 L HN 0.578 nan 8.230 nan 0.000 0.438 158 K N -0.583 119.753 120.400 -0.106 0.000 2.031 158 K HA -0.122 4.197 4.320 -0.000 0.000 0.205 158 K C 1.829 178.351 176.600 -0.131 0.000 1.049 158 K CA 1.535 57.734 56.287 -0.146 0.000 0.939 158 K CB -0.025 32.430 32.500 -0.075 0.000 0.717 158 K HN 0.385 nan 8.250 nan 0.000 0.438 159 N N 0.548 119.226 118.700 -0.038 0.000 2.069 159 N HA -0.151 4.589 4.740 -0.000 0.000 0.191 159 N C 1.902 177.400 175.510 -0.022 0.000 1.031 159 N CA 1.544 54.595 53.050 0.001 0.000 0.852 159 N CB -0.137 38.395 38.487 0.076 0.000 1.018 159 N HN 0.125 nan 8.380 nan 0.000 0.423 160 I N 1.151 121.695 120.570 -0.043 0.000 2.163 160 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 160 I C 2.447 178.483 176.117 -0.136 0.000 1.085 160 I CA 1.056 62.308 61.300 -0.080 0.000 1.347 160 I CB -0.314 37.587 38.000 -0.165 0.000 1.044 160 I HN 0.196 nan 8.210 nan 0.000 0.408 161 A N 0.091 122.728 122.820 -0.305 0.000 1.933 161 A HA -0.224 4.095 4.320 -0.000 0.000 0.218 161 A C 2.415 179.815 177.584 -0.307 0.000 1.175 161 A CA 1.895 53.590 52.037 -0.570 0.000 0.628 161 A CB -0.832 17.337 19.000 -1.385 0.000 0.814 161 A HN 0.507 nan 8.150 nan 0.000 0.444 162 S N -0.809 114.773 115.700 -0.195 0.000 2.537 162 S HA -0.079 4.391 4.470 -0.000 0.000 0.240 162 S C 1.564 176.180 174.600 0.025 0.000 0.981 162 S CA 1.381 59.537 58.200 -0.073 0.000 0.948 162 S CB -0.473 62.701 63.200 -0.044 0.000 0.759 162 S HN 0.450 nan 8.310 nan 0.000 0.531 163 M N 1.309 120.946 119.600 0.062 0.000 2.502 163 M HA 0.256 4.736 4.480 -0.000 0.000 0.243 163 M C -0.074 176.376 176.300 0.251 0.000 1.130 163 M CA 0.200 55.621 55.300 0.202 0.000 1.055 163 M CB 0.160 32.884 32.600 0.207 0.000 1.457 163 M HN 0.102 nan 8.290 nan 0.000 0.488 164 V N 3.250 123.260 119.914 0.160 0.000 2.432 164 V HA 0.192 4.312 4.120 -0.000 0.000 0.271 164 V C 0.789 176.979 176.094 0.160 0.000 1.046 164 V CA -0.745 61.671 62.300 0.192 0.000 0.945 164 V CB 0.784 32.761 31.823 0.256 0.000 0.992 164 V HN 0.397 nan 8.190 nan 0.000 0.471 165 R N 6.371 126.957 120.500 0.144 0.000 2.594 165 R HA 0.231 4.571 4.340 -0.000 0.000 0.272 165 R C -2.640 173.719 176.300 0.098 0.000 1.074 165 R CA -1.332 54.827 56.100 0.097 0.000 1.105 165 R CB 0.605 30.951 30.300 0.076 0.000 1.008 165 R HN 0.360 nan 8.270 nan 0.000 0.472 166 P HA -0.009 nan 4.420 nan 0.000 0.265 166 P C 0.339 177.681 177.300 0.071 0.000 1.187 166 P CA 1.396 64.544 63.100 0.080 0.000 0.766 166 P CB 0.480 32.218 31.700 0.063 0.000 0.820 167 G N 1.390 110.230 108.800 0.066 0.000 2.212 167 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.266 167 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.266 167 G C 0.684 175.619 174.900 0.060 0.000 0.978 167 G CA 0.033 45.172 45.100 0.064 0.000 0.632 167 G HN 0.896 nan 8.290 nan 0.000 0.537 168 G N -1.027 107.809 108.800 0.060 0.000 2.621 168 G HA2 0.622 4.582 3.960 -0.000 0.000 0.271 168 G HA3 0.622 4.582 3.960 -0.000 0.000 0.271 168 G C -0.599 174.298 174.900 -0.005 0.000 1.236 168 G CA -0.355 44.775 45.100 0.050 0.000 0.958 168 G HN 0.608 nan 8.290 nan 0.000 0.512 169 L N -0.933 120.277 121.223 -0.021 0.000 2.341 169 L HA 0.676 5.016 4.340 -0.000 0.000 0.267 169 L C -0.770 176.107 176.870 0.011 0.000 1.009 169 L CA -0.902 53.892 54.840 -0.077 0.000 0.819 169 L CB 1.962 43.913 42.059 -0.181 0.000 1.323 169 L HN 0.436 nan 8.230 nan 0.000 0.425 170 L N 3.208 124.444 121.223 0.022 0.000 2.406 170 L HA 0.702 5.042 4.340 -0.000 0.000 0.272 170 L C -1.436 175.478 176.870 0.074 0.000 0.980 170 L CA -0.301 54.595 54.840 0.092 0.000 0.831 170 L CB 1.914 44.128 42.059 0.258 0.000 1.253 170 L HN 0.247 nan 8.230 nan 0.000 0.406 171 V N 7.002 126.960 119.914 0.074 0.000 2.304 171 V HA 0.507 4.626 4.120 -0.000 0.000 0.278 171 V C -0.265 175.872 176.094 0.073 0.000 1.018 171 V CA -0.324 62.044 62.300 0.113 0.000 0.814 171 V CB 1.254 33.187 31.823 0.183 0.000 1.021 171 V HN 0.725 nan 8.190 nan 0.000 0.440 172 I N 4.976 125.593 120.570 0.078 0.000 2.498 172 I HA 0.668 4.838 4.170 -0.000 0.000 0.290 172 I C -0.847 175.284 176.117 0.023 0.000 1.032 172 I CA -0.191 61.130 61.300 0.034 0.000 1.073 172 I CB 2.016 40.030 38.000 0.024 0.000 1.251 172 I HN 0.782 nan 8.210 nan 0.000 0.426 173 D N 5.846 126.212 120.400 -0.055 0.000 2.553 173 D HA 0.590 5.230 4.640 -0.000 0.000 0.249 173 D C -1.165 175.072 176.300 -0.106 0.000 1.062 173 D CA -0.234 53.683 54.000 -0.139 0.000 1.085 173 D CB 1.176 41.896 40.800 -0.133 0.000 1.350 173 D HN 0.656 nan 8.370 nan 0.000 0.575 174 H N -3.227 115.853 119.070 0.015 0.000 3.060 174 H HA 0.407 4.962 4.556 -0.000 0.000 0.330 174 H C -0.775 174.606 175.328 0.089 0.000 1.305 174 H CA -1.002 55.088 56.048 0.070 0.000 1.209 174 H CB 0.843 30.558 29.762 -0.080 0.000 1.913 174 H HN 0.350 nan 8.280 nan 0.000 0.534 175 R N 0.933 121.494 120.500 0.102 0.000 2.811 175 R HA -0.036 4.304 4.340 -0.000 0.000 0.265 175 R C 0.383 176.451 176.300 -0.388 0.000 1.026 175 R CA 0.053 55.898 56.100 -0.424 0.000 1.142 175 R CB 0.279 30.054 30.300 -0.874 0.000 1.027 175 R HN 0.681 nan 8.270 nan 0.000 0.465 176 N N 1.797 120.249 118.700 -0.415 0.000 2.448 176 N HA -0.029 4.711 4.740 -0.000 0.000 0.250 176 N C -0.195 175.262 175.510 -0.088 0.000 1.136 176 N CA -0.152 52.843 53.050 -0.091 0.000 0.953 176 N CB 0.373 38.647 38.487 -0.355 0.000 1.251 176 N HN 0.481 nan 8.380 nan 0.000 0.502 177 Y N 1.919 122.328 120.300 0.183 0.000 2.523 177 Y HA 0.051 4.600 4.550 -0.000 0.000 0.279 177 Y C 1.170 177.133 175.900 0.105 0.000 1.139 177 Y CA 0.131 58.289 58.100 0.097 0.000 1.296 177 Y CB 0.303 38.784 38.460 0.035 0.000 1.045 177 Y HN 0.569 nan 8.280 nan 0.000 0.538 178 D N -1.222 119.352 120.400 0.291 0.000 2.219 178 D HA -0.210 4.430 4.640 -0.000 0.000 0.205 178 D C 1.606 178.023 176.300 0.195 0.000 0.970 178 D CA 1.228 55.360 54.000 0.220 0.000 0.851 178 D CB -0.209 40.733 40.800 0.238 0.000 0.943 178 D HN 0.431 nan 8.370 nan 0.000 0.488 179 Y N 0.398 120.739 120.300 0.068 0.000 2.343 179 Y HA 0.133 4.683 4.550 -0.000 0.000 0.294 179 Y C 1.801 177.702 175.900 0.001 0.000 1.122 179 Y CA 0.662 58.768 58.100 0.010 0.000 1.173 179 Y CB -0.069 38.360 38.460 -0.052 0.000 1.077 179 Y HN -0.124 nan 8.280 nan 0.000 0.542 180 I N -0.290 120.360 120.570 0.134 0.000 2.163 180 I HA -0.307 3.862 4.170 -0.000 0.000 0.243 180 I C 1.978 178.075 176.117 -0.033 0.000 1.085 180 I CA 1.022 62.347 61.300 0.042 0.000 1.347 180 I CB -0.355 37.743 38.000 0.164 0.000 1.044 180 I HN 0.262 nan 8.210 nan 0.000 0.408 181 L N 0.354 121.595 121.223 0.031 0.000 2.083 181 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 181 L C 2.795 179.628 176.870 -0.061 0.000 1.083 181 L CA 2.068 56.904 54.840 -0.007 0.000 0.752 181 L CB -1.163 40.907 42.059 0.018 0.000 0.899 181 L HN 0.309 nan 8.230 nan 0.000 0.433 182 S N -1.463 114.179 115.700 -0.096 0.000 2.371 182 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 182 S C 1.943 176.422 174.600 -0.201 0.000 1.029 182 S CA 1.708 59.831 58.200 -0.129 0.000 0.978 182 S CB -0.373 62.758 63.200 -0.115 0.000 0.833 182 S HN 0.585 nan 8.310 nan 0.000 0.466 183 T N -3.194 111.148 114.554 -0.355 0.000 3.060 183 T HA 0.432 4.782 4.350 -0.000 0.000 0.249 183 T C 1.651 176.224 174.700 -0.211 0.000 1.079 183 T CA 0.986 62.881 62.100 -0.341 0.000 1.013 183 T CB -0.267 68.246 68.868 -0.593 0.000 0.975 183 T HN 1.183 nan 8.240 nan 0.000 0.518 184 G N 0.349 109.049 108.800 -0.166 0.000 2.189 184 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.267 184 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.267 184 G C 0.229 175.084 174.900 -0.076 0.000 0.975 184 G CA 0.175 45.218 45.100 -0.095 0.000 0.644 184 G HN 0.765 nan 8.290 nan 0.000 0.537 185 C N 0.571 119.812 119.300 -0.098 0.000 2.563 185 C HA 0.868 5.328 4.460 -0.000 0.000 0.314 185 C C 0.811 175.812 174.990 0.018 0.000 1.199 185 C CA -0.235 58.757 59.018 -0.043 0.000 1.564 185 C CB 1.368 29.085 27.740 -0.038 0.000 2.173 185 C HN 1.078 nan 8.230 nan 0.000 0.485 186 A N 4.382 127.222 122.820 0.034 0.000 2.354 186 A HA 0.671 4.991 4.320 -0.000 0.000 0.269 186 A C -2.187 175.442 177.584 0.074 0.000 1.109 186 A CA -0.758 51.314 52.037 0.057 0.000 0.800 186 A CB -0.180 18.823 19.000 0.004 0.000 1.045 186 A HN 0.742 nan 8.150 nan 0.000 0.489 187 P HA 0.226 nan 4.420 nan 0.000 0.265 187 P C -2.567 174.724 177.300 -0.015 0.000 1.193 187 P CA -0.429 62.659 63.100 -0.020 0.000 0.765 187 P CB -0.102 31.470 31.700 -0.213 0.000 0.823 188 P HA 0.404 nan 4.420 nan 0.000 0.285 188 P C 0.507 177.816 177.300 0.015 0.000 1.269 188 P CA 0.174 63.283 63.100 0.014 0.000 0.844 188 P CB 1.060 32.769 31.700 0.014 0.000 1.094 189 G N 1.721 110.545 108.800 0.040 0.000 2.509 189 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.259 189 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.259 189 G C -0.726 174.203 174.900 0.048 0.000 1.169 189 G CA 0.229 45.355 45.100 0.043 0.000 0.953 189 G HN 0.965 nan 8.290 nan 0.000 0.563 190 K N 0.367 120.786 120.400 0.031 0.000 2.569 190 K HA 0.351 4.671 4.320 -0.000 0.000 0.280 190 K C -0.024 176.597 176.600 0.035 0.000 0.984 190 K CA 1.096 57.401 56.287 0.029 0.000 1.064 190 K CB 0.253 32.763 32.500 0.016 0.000 0.866 190 K HN 0.956 nan 8.250 nan 0.000 0.492 191 N N 1.660 120.392 118.700 0.054 0.000 2.371 191 N HA 0.212 4.952 4.740 -0.000 0.000 0.280 191 N C 0.266 175.810 175.510 0.055 0.000 1.084 191 N CA -0.843 52.266 53.050 0.099 0.000 0.892 191 N CB 1.158 39.770 38.487 0.210 0.000 1.653 191 N HN 0.745 nan 8.380 nan 0.000 0.480 192 I N -0.108 120.475 120.570 0.021 0.000 2.454 192 I HA -0.090 4.080 4.170 -0.000 0.000 0.254 192 I C 0.537 176.543 176.117 -0.185 0.000 1.156 192 I CA 1.167 62.403 61.300 -0.107 0.000 1.433 192 I CB -0.190 37.692 38.000 -0.197 0.000 1.082 192 I HN 0.561 nan 8.210 nan 0.000 0.432 193 Y N -0.387 119.795 120.300 -0.196 0.000 2.479 193 Y HA 0.205 4.754 4.550 -0.000 0.000 0.283 193 Y C 0.093 175.409 175.900 -0.973 0.000 1.109 193 Y CA -0.462 57.248 58.100 -0.650 0.000 1.239 193 Y CB 0.479 38.302 38.460 -1.063 0.000 1.108 193 Y HN 0.047 nan 8.280 nan 0.000 0.548 194 Y N 1.004 121.298 120.300 -0.010 0.000 2.488 194 Y HA 0.323 4.872 4.550 -0.000 0.000 0.330 194 Y C -0.970 174.822 175.900 -0.180 0.000 1.013 194 Y CA -1.501 56.409 58.100 -0.315 0.000 1.304 194 Y CB 0.597 38.549 38.460 -0.846 0.000 1.098 194 Y HN -0.148 nan 8.280 nan 0.000 0.498 195 K N 1.004 121.381 120.400 -0.038 0.000 2.530 195 K HA 0.653 4.973 4.320 -0.000 0.000 0.230 195 K C -0.635 175.967 176.600 0.003 0.000 1.002 195 K CA -0.683 55.604 56.287 0.000 0.000 1.014 195 K CB 1.791 34.288 32.500 -0.006 0.000 1.286 195 K HN 0.313 nan 8.250 nan 0.000 0.480 196 S N 1.701 117.418 115.700 0.029 0.000 2.575 196 S HA 0.172 4.642 4.470 -0.000 0.000 0.278 196 S C -0.196 174.449 174.600 0.075 0.000 1.139 196 S CA -0.755 57.473 58.200 0.047 0.000 0.954 196 S CB 1.035 64.267 63.200 0.054 0.000 1.054 196 S HN 0.536 nan 8.310 nan 0.000 0.483 197 D N 3.497 123.936 120.400 0.064 0.000 2.378 197 D HA -0.049 4.591 4.640 -0.000 0.000 0.222 197 D C 1.419 177.776 176.300 0.095 0.000 0.980 197 D CA 0.436 54.478 54.000 0.071 0.000 0.907 197 D CB 0.220 41.053 40.800 0.054 0.000 0.899 197 D HN 0.339 nan 8.370 nan 0.000 0.527 198 L N 0.720 122.006 121.223 0.104 0.000 2.156 198 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 198 L C 0.936 177.913 176.870 0.180 0.000 1.095 198 L CA 1.158 56.075 54.840 0.128 0.000 0.770 198 L CB -0.700 41.428 42.059 0.116 0.000 0.914 198 L HN -0.185 nan 8.230 nan 0.000 0.439 199 T N 0.976 115.644 114.554 0.190 0.000 2.775 199 T HA 0.029 4.379 4.350 -0.000 0.000 0.281 199 T C 1.329 176.125 174.700 0.161 0.000 0.908 199 T CA -0.254 61.975 62.100 0.215 0.000 1.123 199 T CB 0.406 69.451 68.868 0.294 0.000 0.879 199 T HN 0.050 nan 8.240 nan 0.000 0.547 200 K N 2.087 122.577 120.400 0.150 0.000 2.116 200 K HA 0.102 4.422 4.320 -0.000 0.000 0.203 200 K C 0.615 177.226 176.600 0.018 0.000 1.052 200 K CA 0.750 57.091 56.287 0.089 0.000 0.952 200 K CB 0.184 32.732 32.500 0.081 0.000 0.729 200 K HN 0.653 nan 8.250 nan 0.000 0.446 201 D N -1.278 119.117 120.400 -0.008 0.000 2.661 201 D HA 0.417 5.057 4.640 -0.000 0.000 0.228 201 D C -1.536 174.716 176.300 -0.080 0.000 1.210 201 D CA -0.517 53.453 54.000 -0.050 0.000 0.826 201 D CB 1.689 42.428 40.800 -0.102 0.000 1.542 201 D HN -0.131 nan 8.370 nan 0.000 0.447 202 I N 2.406 122.913 120.570 -0.105 0.000 2.497 202 I HA 0.231 4.401 4.170 -0.000 0.000 0.284 202 I C -0.764 175.240 176.117 -0.190 0.000 1.060 202 I CA -0.482 60.690 61.300 -0.214 0.000 1.071 202 I CB 2.186 40.093 38.000 -0.155 0.000 1.216 202 I HN 0.297 nan 8.210 nan 0.000 0.442 203 T N 4.319 118.739 114.554 -0.224 0.000 2.753 203 T HA 0.269 4.619 4.350 -0.000 0.000 0.297 203 T C 0.239 174.850 174.700 -0.148 0.000 0.981 203 T CA -0.226 61.781 62.100 -0.154 0.000 0.956 203 T CB 0.820 69.609 68.868 -0.132 0.000 0.936 203 T HN 0.425 nan 8.240 nan 0.000 0.463 204 T N 3.123 117.618 114.554 -0.099 0.000 2.907 204 T HA 0.339 4.689 4.350 -0.000 0.000 0.298 204 T C 0.268 174.938 174.700 -0.050 0.000 1.017 204 T CA -0.402 61.661 62.100 -0.062 0.000 1.118 204 T CB 0.653 69.502 68.868 -0.030 0.000 0.948 204 T HN 0.404 nan 8.240 nan 0.000 0.531 205 S N 2.001 117.682 115.700 -0.032 0.000 2.746 205 S HA 0.376 4.846 4.470 -0.000 0.000 0.273 205 S C -0.313 174.274 174.600 -0.021 0.000 1.172 205 S CA -0.732 57.450 58.200 -0.031 0.000 1.116 205 S CB 0.737 63.914 63.200 -0.038 0.000 1.057 205 S HN 0.517 nan 8.310 nan 0.000 0.483 206 V N 4.289 124.189 119.914 -0.024 0.000 2.461 206 V HA 0.464 4.584 4.120 -0.000 0.000 0.275 206 V C -0.154 175.924 176.094 -0.026 0.000 1.047 206 V CA -0.658 61.625 62.300 -0.028 0.000 0.955 206 V CB 0.999 32.803 31.823 -0.031 0.000 0.988 206 V HN 0.688 nan 8.190 nan 0.000 0.471 207 L N 5.151 126.358 121.223 -0.026 0.000 2.316 207 L HA 0.626 4.966 4.340 -0.000 0.000 0.280 207 L C 0.075 176.953 176.870 0.014 0.000 1.006 207 L CA 0.450 55.290 54.840 -0.000 0.000 0.836 207 L CB 1.765 43.839 42.059 0.025 0.000 1.221 207 L HN 0.684 nan 8.230 nan 0.000 0.418 208 T N 4.796 119.352 114.554 0.003 0.000 2.801 208 T HA 0.416 4.766 4.350 -0.000 0.000 0.306 208 T C -0.244 174.452 174.700 -0.006 0.000 1.020 208 T CA -0.323 61.777 62.100 0.000 0.000 0.948 208 T CB 0.955 69.812 68.868 -0.017 0.000 0.962 208 T HN 0.321 nan 8.240 nan 0.000 0.465 209 V N 5.627 125.533 119.914 -0.014 0.000 2.488 209 V HA 0.230 4.350 4.120 -0.000 0.000 0.277 209 V C 1.147 177.209 176.094 -0.053 0.000 1.046 209 V CA -0.076 62.184 62.300 -0.067 0.000 0.986 209 V CB -0.165 31.546 31.823 -0.186 0.000 0.989 209 V HN 1.055 nan 8.190 nan 0.000 0.475 210 N N 3.092 121.765 118.700 -0.045 0.000 1.192 210 N HA -0.321 4.419 4.740 -0.000 0.000 0.127 210 N C 0.943 176.438 175.510 -0.024 0.000 0.811 210 N CA 1.539 54.569 53.050 -0.033 0.000 0.897 210 N CB -0.671 37.795 38.487 -0.035 0.000 1.110 210 N HN 0.819 nan 8.380 nan 0.000 0.573 211 N N 1.119 119.808 118.700 -0.018 0.000 2.203 211 N HA 0.001 4.741 4.740 -0.000 0.000 0.207 211 N C -0.976 174.527 175.510 -0.011 0.000 1.130 211 N CA -0.090 52.951 53.050 -0.014 0.000 0.861 211 N CB 0.279 38.760 38.487 -0.010 0.000 1.005 211 N HN 0.217 nan 8.380 nan 0.000 0.507 212 K N 1.119 121.512 120.400 -0.011 0.000 2.159 212 K HA 0.350 4.670 4.320 -0.000 0.000 0.266 212 K C -0.908 175.682 176.600 -0.016 0.000 0.975 212 K CA -0.331 55.951 56.287 -0.007 0.000 0.865 212 K CB 1.680 34.187 32.500 0.011 0.000 1.087 212 K HN -0.104 nan 8.250 nan 0.000 0.446 213 A N 3.190 125.981 122.820 -0.047 0.000 2.524 213 A HA 0.032 4.352 4.320 -0.000 0.000 0.250 213 A C 0.364 177.873 177.584 -0.125 0.000 1.078 213 A CA 0.195 52.176 52.037 -0.093 0.000 0.761 213 A CB -0.201 18.713 19.000 -0.143 0.000 1.012 213 A HN 0.996 nan 8.150 nan 0.000 0.500 214 H N 1.921 120.869 119.070 -0.204 0.000 2.594 214 H HA 0.474 5.030 4.556 -0.000 0.000 0.274 214 H C 0.117 175.300 175.328 -0.243 0.000 0.982 214 H CA 1.170 57.099 56.048 -0.200 0.000 1.228 214 H CB 0.289 30.005 29.762 -0.077 0.000 1.447 214 H HN 0.694 nan 8.280 nan 0.000 0.485 215 M N 0.476 119.915 119.600 -0.270 0.000 2.426 215 M HA 0.417 4.897 4.480 -0.000 0.000 0.289 215 M C -2.199 174.012 176.300 -0.149 0.000 1.168 215 M CA -0.783 54.350 55.300 -0.278 0.000 0.933 215 M CB 1.985 34.429 32.600 -0.259 0.000 1.750 215 M HN -0.161 nan 8.290 nan 0.000 0.494 216 V N 2.852 122.704 119.914 -0.103 0.000 2.409 216 V HA 0.556 4.676 4.120 -0.000 0.000 0.291 216 V C -0.425 175.717 176.094 0.079 0.000 1.020 216 V CA -0.368 61.939 62.300 0.011 0.000 0.848 216 V CB 1.794 33.672 31.823 0.093 0.000 0.990 216 V HN 0.925 nan 8.190 nan 0.000 0.430 217 T N 6.829 121.404 114.554 0.035 0.000 2.770 217 T HA 0.626 4.976 4.350 -0.000 0.000 0.283 217 T C -0.349 174.352 174.700 0.001 0.000 0.988 217 T CA -0.261 61.847 62.100 0.013 0.000 0.957 217 T CB 0.743 69.594 68.868 -0.028 0.000 0.930 217 T HN 0.339 nan 8.240 nan 0.000 0.443 218 L N 3.246 124.475 121.223 0.010 0.000 2.309 218 L HA 0.537 4.877 4.340 -0.000 0.000 0.282 218 L C -0.057 176.597 176.870 -0.361 0.000 1.036 218 L CA -0.836 53.882 54.840 -0.204 0.000 0.806 218 L CB 1.260 43.157 42.059 -0.270 0.000 1.220 218 L HN 0.519 nan 8.230 nan 0.000 0.429 219 D N 2.630 122.765 120.400 -0.442 0.000 2.453 219 D HA 0.289 4.929 4.640 -0.000 0.000 0.238 219 D C -0.985 175.004 176.300 -0.518 0.000 1.088 219 D CA -0.255 53.528 54.000 -0.361 0.000 0.854 219 D CB 1.472 42.150 40.800 -0.203 0.000 1.076 219 D HN 0.209 nan 8.370 nan 0.000 0.533 220 Y N 0.459 120.444 120.300 -0.525 0.000 2.320 220 Y HA 0.300 4.850 4.550 -0.000 0.000 0.324 220 Y C 1.107 176.667 175.900 -0.566 0.000 1.190 220 Y CA -0.433 57.261 58.100 -0.677 0.000 1.215 220 Y CB 1.257 38.950 38.460 -1.279 0.000 1.221 220 Y HN 0.012 nan 8.280 nan 0.000 0.486 221 T N 2.605 117.057 114.554 -0.169 0.000 3.009 221 T HA 0.436 4.786 4.350 -0.000 0.000 0.346 221 T C -0.937 173.808 174.700 0.074 0.000 1.092 221 T CA -0.621 61.436 62.100 -0.071 0.000 1.080 221 T CB 0.080 68.873 68.868 -0.125 0.000 1.037 221 T HN 0.312 nan 8.240 nan 0.000 0.487 222 V N 3.435 123.444 119.914 0.160 0.000 2.398 222 V HA 0.384 4.504 4.120 -0.000 0.000 0.286 222 V C 0.404 176.685 176.094 0.312 0.000 1.026 222 V CA -0.928 61.522 62.300 0.250 0.000 0.868 222 V CB 1.705 33.697 31.823 0.282 0.000 0.982 222 V HN 0.778 nan 8.190 nan 0.000 0.443 223 Q N 3.495 123.481 119.800 0.311 0.000 2.307 223 Q HA 0.263 4.603 4.340 -0.000 0.000 0.261 223 Q C -0.711 175.291 176.000 0.003 0.000 1.051 223 Q CA -0.242 55.620 55.803 0.099 0.000 0.911 223 Q CB 1.269 30.002 28.738 -0.009 0.000 1.227 223 Q HN 0.626 nan 8.270 nan 0.000 0.418 224 V N 8.193 128.084 119.914 -0.037 0.000 2.521 224 V HA 0.103 4.223 4.120 -0.000 0.000 0.286 224 V C -1.995 174.061 176.094 -0.063 0.000 1.034 224 V CA -1.353 60.942 62.300 -0.009 0.000 1.045 224 V CB 0.858 32.688 31.823 0.011 0.000 0.974 224 V HN 0.806 nan 8.190 nan 0.000 0.480 225 P HA 0.086 nan 4.420 nan 0.000 0.255 225 P C 0.930 178.202 177.300 -0.047 0.000 1.161 225 P CA 1.909 64.989 63.100 -0.033 0.000 0.768 225 P CB 0.043 31.742 31.700 -0.002 0.000 0.746 226 G N 4.373 113.128 108.800 -0.074 0.000 4.269 226 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.290 226 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.290 226 G C 0.724 175.566 174.900 -0.096 0.000 1.570 226 G CA 0.532 45.591 45.100 -0.069 0.000 1.072 226 G HN 1.038 nan 8.290 nan 0.000 0.681 227 A N -0.068 122.712 122.820 -0.067 0.000 2.799 227 A HA 0.445 4.765 4.320 -0.000 0.000 0.287 227 A C 1.892 179.445 177.584 -0.051 0.000 1.484 227 A CA 2.077 54.078 52.037 -0.060 0.000 0.813 227 A CB -1.600 17.341 19.000 -0.098 0.000 1.009 227 A HN 3.057 nan 8.150 nan 0.000 0.545 228 G N -2.253 106.524 108.800 -0.039 0.000 2.368 228 G HA2 0.586 4.546 3.960 -0.000 0.000 0.301 228 G HA3 0.586 4.546 3.960 -0.000 0.000 0.301 228 G C -0.539 174.349 174.900 -0.020 0.000 1.640 228 G CA 0.106 45.192 45.100 -0.024 0.000 0.941 228 G HN 1.480 nan 8.290 nan 0.000 0.695 229 R N 0.901 121.396 120.500 -0.008 0.000 2.896 229 R HA 0.481 4.821 4.340 -0.000 0.000 0.283 229 R C 0.435 176.732 176.300 -0.005 0.000 1.201 229 R CA -0.229 55.868 56.100 -0.005 0.000 1.178 229 R CB 0.310 30.610 30.300 0.001 0.000 1.152 229 R HN 0.470 nan 8.270 nan 0.000 0.590 230 D N -0.515 119.885 120.400 -0.001 0.000 2.520 230 D HA -0.001 4.639 4.640 -0.000 0.000 0.243 230 D C 0.668 176.971 176.300 0.005 0.000 1.160 230 D CA 1.857 55.858 54.000 0.002 0.000 0.877 230 D CB 0.435 41.237 40.800 0.004 0.000 1.150 230 D HN 0.749 nan 8.370 nan 0.000 0.494 231 G N 2.470 111.274 108.800 0.007 0.000 2.238 231 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.217 231 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.217 231 G C 0.114 175.025 174.900 0.018 0.000 0.996 231 G CA 0.216 45.325 45.100 0.014 0.000 0.632 231 G HN 1.081 nan 8.290 nan 0.000 0.503 232 A N 1.451 124.276 122.820 0.009 0.000 2.363 232 A HA 0.822 5.142 4.320 -0.000 0.000 0.296 232 A C -2.696 174.876 177.584 -0.020 0.000 1.237 232 A CA -1.137 50.907 52.037 0.011 0.000 0.773 232 A CB 2.070 21.078 19.000 0.013 0.000 1.153 232 A HN 0.190 nan 8.150 nan 0.000 0.473 233 P HA 0.617 nan 4.420 nan 0.000 0.285 233 P C 0.026 177.159 177.300 -0.278 0.000 1.269 233 P CA -0.250 62.748 63.100 -0.171 0.000 0.844 233 P CB 2.021 33.620 31.700 -0.170 0.000 1.094 234 G N 0.656 109.172 108.800 -0.473 0.000 2.524 234 G HA2 0.699 4.659 3.960 -0.000 0.000 0.310 234 G HA3 0.699 4.659 3.960 -0.000 0.000 0.310 234 G C -1.632 172.885 174.900 -0.638 0.000 1.279 234 G CA -0.502 44.371 45.100 -0.377 0.000 0.974 234 G HN 0.283 nan 8.290 nan 0.000 0.484 235 F N 0.043 120.021 119.950 0.045 0.000 2.631 235 F HA 0.772 5.299 4.527 -0.000 0.000 0.328 235 F C 0.496 176.338 175.800 0.070 0.000 1.067 235 F CA -1.061 56.973 58.000 0.055 0.000 0.969 235 F CB 2.613 41.637 39.000 0.041 0.000 1.332 235 F HN 0.490 nan 8.300 nan 0.000 0.490 236 S N 0.932 116.812 115.700 0.301 0.000 2.500 236 S HA 0.678 5.148 4.470 -0.000 0.000 0.301 236 S C -1.400 173.344 174.600 0.240 0.000 1.092 236 S CA -0.769 57.581 58.200 0.250 0.000 1.030 236 S CB 1.025 64.382 63.200 0.261 0.000 1.031 236 S HN 0.619 nan 8.310 nan 0.000 0.483 237 K N 3.190 123.711 120.400 0.202 0.000 2.397 237 K HA 0.625 4.945 4.320 -0.000 0.000 0.253 237 K C -1.254 175.463 176.600 0.195 0.000 0.932 237 K CA -0.580 55.764 56.287 0.095 0.000 0.795 237 K CB 1.501 34.022 32.500 0.034 0.000 1.159 237 K HN 0.676 nan 8.250 nan 0.000 0.424 238 F N -0.642 119.358 119.950 0.082 0.000 2.645 238 F HA 0.623 5.150 4.527 -0.000 0.000 0.310 238 F C -1.005 174.874 175.800 0.131 0.000 1.102 238 F CA -1.294 56.746 58.000 0.068 0.000 0.952 238 F CB 1.530 40.550 39.000 0.034 0.000 1.326 238 F HN 0.355 nan 8.300 nan 0.000 0.456 239 R N 2.408 123.068 120.500 0.267 0.000 2.686 239 R HA 0.789 5.129 4.340 -0.000 0.000 0.286 239 R C -2.422 173.986 176.300 0.179 0.000 0.969 239 R CA -0.682 55.518 56.100 0.167 0.000 0.898 239 R CB 1.908 32.230 30.300 0.037 0.000 1.183 239 R HN 0.766 nan 8.270 nan 0.000 0.456 240 L N 1.945 123.291 121.223 0.205 0.000 2.401 240 L HA 0.501 4.840 4.340 -0.000 0.000 0.266 240 L C -0.864 175.875 176.870 -0.218 0.000 0.991 240 L CA -0.532 54.336 54.840 0.045 0.000 0.818 240 L CB 2.372 44.618 42.059 0.312 0.000 1.321 240 L HN 0.797 nan 8.230 nan 0.000 0.413 241 S N 2.152 117.620 115.700 -0.386 0.000 2.502 241 S HA 0.838 5.308 4.470 -0.000 0.000 0.304 241 S C -1.126 173.136 174.600 -0.564 0.000 1.097 241 S CA -0.687 57.292 58.200 -0.368 0.000 1.045 241 S CB 1.329 64.444 63.200 -0.142 0.000 1.019 241 S HN 0.331 nan 8.310 nan 0.000 0.481 242 Y N 0.153 120.461 120.300 0.013 0.000 2.562 242 Y HA 0.520 5.069 4.550 -0.000 0.000 0.343 242 Y C -0.534 175.287 175.900 -0.131 0.000 1.025 242 Y CA -1.424 56.661 58.100 -0.024 0.000 1.082 242 Y CB 0.941 39.425 38.460 0.040 0.000 1.264 242 Y HN 0.757 nan 8.280 nan 0.000 0.478 243 Y N 4.791 125.027 120.300 -0.107 0.000 2.327 243 Y HA 0.408 4.958 4.550 -0.000 0.000 0.336 243 Y C -2.456 173.060 175.900 -0.640 0.000 1.035 243 Y CA -2.906 54.998 58.100 -0.325 0.000 1.165 243 Y CB 1.300 39.581 38.460 -0.299 0.000 1.181 243 Y HN 0.266 nan 8.280 nan 0.000 0.494 244 P HA 0.096 nan 4.420 nan 0.000 0.268 244 P C -1.407 175.530 177.300 -0.605 0.000 1.541 244 P CA 0.201 62.614 63.100 -1.145 0.000 1.093 244 P CB -0.357 30.936 31.700 -0.679 0.000 1.551 245 H N 1.429 120.374 119.070 -0.208 0.000 2.878 245 H HA 0.158 4.714 4.556 -0.000 0.000 0.290 245 H C 0.481 175.837 175.328 0.046 0.000 1.065 245 H CA -0.021 56.094 56.048 0.112 0.000 1.477 245 H CB 0.185 30.032 29.762 0.141 0.000 1.484 245 H HN 0.396 nan 8.280 nan 0.000 0.504 246 C N 4.406 123.829 119.300 0.206 0.000 2.605 246 C HA -0.048 4.411 4.460 -0.000 0.000 0.404 246 C C 2.053 177.137 174.990 0.158 0.000 1.284 246 C CA -0.447 58.670 59.018 0.164 0.000 2.199 246 C CB 0.013 27.831 27.740 0.130 0.000 2.647 246 C HN 0.860 nan 8.230 nan 0.000 0.604 247 L N 4.668 125.949 121.223 0.096 0.000 1.965 247 L HA -0.199 4.140 4.340 -0.000 0.000 0.226 247 L C 2.502 179.456 176.870 0.140 0.000 1.083 247 L CA 2.866 57.727 54.840 0.035 0.000 0.790 247 L CB -1.357 40.466 42.059 -0.392 0.000 0.898 247 L HN 0.822 nan 8.230 nan 0.000 0.439 248 A N -1.517 121.353 122.820 0.083 0.000 1.940 248 A HA -0.340 3.980 4.320 -0.000 0.000 0.221 248 A C 2.557 180.205 177.584 0.107 0.000 1.190 248 A CA 2.805 54.897 52.037 0.091 0.000 0.647 248 A CB -1.418 17.625 19.000 0.072 0.000 0.821 248 A HN 0.669 nan 8.150 nan 0.000 0.457 249 S N -1.971 113.813 115.700 0.141 0.000 2.356 249 S HA -0.152 4.318 4.470 -0.000 0.000 0.223 249 S C 1.785 176.459 174.600 0.124 0.000 1.032 249 S CA 1.553 59.840 58.200 0.146 0.000 1.005 249 S CB -0.509 62.819 63.200 0.214 0.000 0.867 249 S HN 0.541 nan 8.310 nan 0.000 0.449 250 F N 2.125 122.098 119.950 0.038 0.000 2.134 250 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 250 F C 2.523 178.203 175.800 -0.201 0.000 1.097 250 F CA 1.992 59.931 58.000 -0.102 0.000 1.264 250 F CB -0.881 38.087 39.000 -0.053 0.000 1.001 250 F HN 0.199 nan 8.300 nan 0.000 0.479 251 T N -0.366 114.250 114.554 0.103 0.000 2.684 251 T HA -0.288 4.062 4.350 -0.000 0.000 0.267 251 T C 1.876 176.416 174.700 -0.267 0.000 1.036 251 T CA 1.813 63.861 62.100 -0.086 0.000 1.148 251 T CB -0.408 68.486 68.868 0.043 0.000 0.863 251 T HN 0.448 nan 8.240 nan 0.000 0.436 252 E N 0.106 120.221 120.200 -0.141 0.000 2.047 252 E HA -0.123 4.226 4.350 -0.000 0.000 0.191 252 E C 2.186 178.681 176.600 -0.175 0.000 0.987 252 E CA 0.777 57.101 56.400 -0.126 0.000 0.799 252 E CB -0.137 29.534 29.700 -0.048 0.000 0.752 252 E HN 0.195 nan 8.360 nan 0.000 0.449 253 L N 0.696 121.779 121.223 -0.234 0.000 1.970 253 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 253 L C 2.542 179.179 176.870 -0.387 0.000 1.071 253 L CA 1.418 56.077 54.840 -0.301 0.000 0.751 253 L CB -1.027 40.793 42.059 -0.397 0.000 0.889 253 L HN 0.134 nan 8.230 nan 0.000 0.432 254 V N -0.771 118.780 119.914 -0.606 0.000 2.343 254 V HA -0.346 3.774 4.120 -0.000 0.000 0.247 254 V C 2.514 178.554 176.094 -0.089 0.000 1.051 254 V CA 1.936 63.962 62.300 -0.457 0.000 1.036 254 V CB -0.197 31.297 31.823 -0.549 0.000 0.654 254 V HN 0.628 nan 8.190 nan 0.000 0.451 255 Q N -0.599 119.112 119.800 -0.149 0.000 2.084 255 Q HA -0.274 4.065 4.340 -0.000 0.000 0.202 255 Q C 2.261 178.291 176.000 0.050 0.000 0.978 255 Q CA 1.987 57.768 55.803 -0.038 0.000 0.844 255 Q CB -0.244 28.404 28.738 -0.150 0.000 0.898 255 Q HN 0.825 nan 8.270 nan 0.000 0.426 256 E N 0.574 120.753 120.200 -0.035 0.000 2.153 256 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 256 E C 1.723 178.310 176.600 -0.021 0.000 0.988 256 E CA 0.895 57.280 56.400 -0.025 0.000 0.811 256 E CB -0.044 29.622 29.700 -0.057 0.000 0.746 256 E HN 0.307 nan 8.360 nan 0.000 0.466 257 A N -0.027 122.758 122.820 -0.058 0.000 2.125 257 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 257 A C 1.318 178.743 177.584 -0.265 0.000 1.156 257 A CA 0.718 52.647 52.037 -0.179 0.000 0.671 257 A CB -0.478 18.344 19.000 -0.296 0.000 0.794 257 A HN 0.361 nan 8.150 nan 0.000 0.459 258 F N -0.932 118.978 119.950 -0.067 0.000 2.653 258 F HA 0.354 4.881 4.527 -0.000 0.000 0.304 258 F C 1.711 177.496 175.800 -0.025 0.000 1.092 258 F CA 0.380 58.358 58.000 -0.037 0.000 1.279 258 F CB 0.217 39.200 39.000 -0.028 0.000 1.044 258 F HN 0.291 nan 8.300 nan 0.000 0.564 259 G N 0.676 109.534 108.800 0.096 0.000 2.258 259 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.274 259 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.274 259 G C 1.404 176.346 174.900 0.071 0.000 1.021 259 G CA 0.363 45.498 45.100 0.059 0.000 0.798 259 G HN 1.102 nan 8.290 nan 0.000 0.507 260 G N -1.288 107.568 108.800 0.093 0.000 2.267 260 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.257 260 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.257 260 G C 0.667 175.603 174.900 0.061 0.000 0.998 260 G CA 0.665 45.800 45.100 0.060 0.000 0.620 260 G HN 1.150 nan 8.290 nan 0.000 0.529 261 R N 0.990 121.547 120.500 0.094 0.000 2.893 261 R HA 0.493 4.833 4.340 -0.000 0.000 0.243 261 R C 0.546 176.881 176.300 0.059 0.000 1.481 261 R CA 0.775 56.921 56.100 0.076 0.000 1.250 261 R CB -1.037 29.317 30.300 0.091 0.000 1.213 261 R HN 1.143 nan 8.270 nan 0.000 0.609 262 C N -1.310 117.977 119.300 -0.021 0.000 3.275 262 C HA 0.434 4.894 4.460 -0.000 0.000 0.340 262 C C -1.220 173.713 174.990 -0.096 0.000 1.366 262 C CA -1.140 57.787 59.018 -0.152 0.000 1.227 262 C CB 1.823 29.300 27.740 -0.439 0.000 1.512 262 C HN 0.630 nan 8.230 nan 0.000 0.461 263 Q N 0.651 120.382 119.800 -0.116 0.000 2.341 263 Q HA 0.572 4.912 4.340 -0.000 0.000 0.268 263 Q C -1.013 174.966 176.000 -0.035 0.000 1.013 263 Q CA 0.034 55.812 55.803 -0.041 0.000 0.798 263 Q CB 1.079 29.802 28.738 -0.024 0.000 1.253 263 Q HN 0.838 nan 8.270 nan 0.000 0.457 264 H N 0.907 119.936 119.070 -0.068 0.000 2.502 264 H HA 0.781 5.336 4.556 -0.000 0.000 0.338 264 H C -1.006 174.329 175.328 0.012 0.000 1.155 264 H CA -0.022 56.003 56.048 -0.038 0.000 1.237 264 H CB 1.323 31.076 29.762 -0.015 0.000 1.534 264 H HN 0.572 nan 8.280 nan 0.000 0.523 265 S N 3.349 118.567 115.700 -0.804 0.000 2.565 265 S HA 0.479 4.949 4.470 -0.000 0.000 0.274 265 S C -1.768 172.503 174.600 -0.548 0.000 1.144 265 S CA -0.321 57.611 58.200 -0.447 0.000 0.849 265 S CB 0.772 63.883 63.200 -0.149 0.000 1.103 265 S HN 1.005 nan 8.310 nan 0.000 0.455 266 V N 2.733 122.482 119.914 -0.276 0.000 2.888 266 V HA 0.829 4.949 4.120 -0.000 0.000 0.309 266 V C -1.734 174.284 176.094 -0.127 0.000 1.114 266 V CA -0.903 61.226 62.300 -0.285 0.000 0.940 266 V CB 1.513 33.117 31.823 -0.365 0.000 1.021 266 V HN 1.093 nan 8.190 nan 0.000 0.426 267 L N 4.971 126.062 121.223 -0.220 0.000 2.303 267 L HA 0.860 5.199 4.340 -0.000 0.000 0.266 267 L C 1.387 178.134 176.870 -0.204 0.000 1.011 267 L CA -0.206 54.531 54.840 -0.172 0.000 0.818 267 L CB 1.434 43.279 42.059 -0.358 0.000 1.326 267 L HN 0.757 nan 8.230 nan 0.000 0.435 268 G N -0.562 108.187 108.800 -0.084 0.000 2.630 268 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.195 268 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.195 268 G C 0.183 174.880 174.900 -0.338 0.000 1.493 268 G CA 0.364 45.353 45.100 -0.186 0.000 0.890 268 G HN 0.694 nan 8.290 nan 0.000 0.475 269 D N -0.191 120.114 120.400 -0.158 0.000 2.895 269 D HA 0.365 5.005 4.640 -0.000 0.000 0.258 269 D C -0.261 175.973 176.300 -0.111 0.000 1.311 269 D CA -0.468 53.425 54.000 -0.178 0.000 0.843 269 D CB -0.202 40.614 40.800 0.027 0.000 1.055 269 D HN 0.279 nan 8.370 nan 0.000 0.486 270 F N -0.347 119.371 119.950 -0.386 0.000 2.599 270 F HA -0.260 4.267 4.527 -0.000 0.000 0.287 270 F C 0.420 175.950 175.800 -0.450 0.000 0.685 270 F CA 0.333 57.973 58.000 -0.601 0.000 1.610 270 F CB -0.816 37.888 39.000 -0.492 0.000 1.930 270 F HN -0.032 nan 8.300 nan 0.000 0.333 271 K N -0.466 119.838 120.400 -0.161 0.000 2.395 271 K HA 0.641 4.961 4.320 -0.000 0.000 0.247 271 K C -2.795 173.779 176.600 -0.043 0.000 0.973 271 K CA -2.009 54.224 56.287 -0.088 0.000 0.828 271 K CB 1.354 33.792 32.500 -0.104 0.000 1.272 271 K HN -0.338 nan 8.250 nan 0.000 0.439 272 P HA -0.048 nan 4.420 nan 0.000 0.266 272 P C -1.237 176.126 177.300 0.106 0.000 1.193 272 P CA 0.268 63.393 63.100 0.041 0.000 0.770 272 P CB 0.129 31.845 31.700 0.028 0.000 0.836 273 Y N 2.759 123.059 120.300 -0.001 0.000 2.346 273 Y HA 0.507 5.057 4.550 -0.000 0.000 0.332 273 Y C -0.547 175.384 175.900 0.051 0.000 0.985 273 Y CA -0.916 57.209 58.100 0.043 0.000 1.112 273 Y CB 1.533 40.044 38.460 0.085 0.000 1.170 273 Y HN 0.244 nan 8.280 nan 0.000 0.447 274 R N 6.787 126.869 120.500 -0.697 0.000 2.480 274 R HA 0.454 4.794 4.340 -0.000 0.000 0.306 274 R C -2.892 172.940 176.300 -0.781 0.000 0.958 274 R CA -2.115 53.660 56.100 -0.541 0.000 0.861 274 R CB 1.446 31.602 30.300 -0.240 0.000 1.171 274 R HN 0.447 nan 8.270 nan 0.000 0.445 275 P HA 0.021 nan 4.420 nan 0.000 0.265 275 P C 0.629 177.850 177.300 -0.132 0.000 1.193 275 P CA 0.789 63.738 63.100 -0.252 0.000 0.765 275 P CB 0.775 32.461 31.700 -0.023 0.000 0.823 276 G N 1.415 110.191 108.800 -0.041 0.000 2.175 276 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 276 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 276 G C 0.179 175.067 174.900 -0.020 0.000 0.982 276 G CA 0.121 45.215 45.100 -0.009 0.000 0.641 276 G HN 0.753 nan 8.290 nan 0.000 0.527 277 Q N 0.092 119.855 119.800 -0.062 0.000 2.474 277 Q HA 0.679 5.019 4.340 -0.000 0.000 0.256 277 Q C 1.667 177.688 176.000 0.036 0.000 1.048 277 Q CA 0.457 56.245 55.803 -0.026 0.000 0.922 277 Q CB 0.932 29.639 28.738 -0.053 0.000 1.288 277 Q HN 0.893 nan 8.270 nan 0.000 0.484 278 A N 2.575 125.424 122.820 0.049 0.000 1.841 278 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 278 A C 0.677 178.313 177.584 0.087 0.000 1.199 278 A CA 1.121 53.195 52.037 0.061 0.000 0.621 278 A CB -1.064 17.972 19.000 0.059 0.000 0.835 278 A HN 0.829 nan 8.150 nan 0.000 0.445 279 Y N 0.567 120.859 120.300 -0.013 0.000 2.810 279 Y HA 0.260 4.810 4.550 -0.000 0.000 0.332 279 Y C -0.399 175.488 175.900 -0.021 0.000 1.243 279 Y CA 0.079 58.161 58.100 -0.029 0.000 1.537 279 Y CB 0.430 38.870 38.460 -0.033 0.000 1.265 279 Y HN 0.073 nan 8.280 nan 0.000 0.572 280 V N 9.649 129.169 119.914 -0.657 0.000 2.311 280 V HA 0.260 4.380 4.120 -0.000 0.000 0.275 280 V C -1.959 173.531 176.094 -1.007 0.000 1.022 280 V CA -1.887 60.057 62.300 -0.593 0.000 0.830 280 V CB 0.730 32.281 31.823 -0.454 0.000 1.012 280 V HN 0.705 nan 8.190 nan 0.000 0.452 281 P HA 0.150 nan 4.420 nan 0.000 0.271 281 P C 0.481 177.295 177.300 -0.810 0.000 1.218 281 P CA -0.187 62.433 63.100 -0.800 0.000 0.780 281 P CB 1.282 32.513 31.700 -0.781 0.000 0.901 282 C N 1.106 120.010 119.300 -0.659 0.000 2.485 282 C HA 0.110 4.570 4.460 -0.000 0.000 0.277 282 C C 0.861 175.295 174.990 -0.926 0.000 1.376 282 C CA 0.561 59.138 59.018 -0.735 0.000 1.759 282 C CB -1.196 26.173 27.740 -0.618 0.000 1.970 282 C HN 0.519 nan 8.230 nan 0.000 0.509 283 Y N -2.068 117.917 120.300 -0.525 0.000 2.570 283 Y HA 0.561 5.111 4.550 -0.000 0.000 0.345 283 Y C -0.473 174.991 175.900 -0.728 0.000 1.014 283 Y CA -1.007 56.811 58.100 -0.470 0.000 1.063 283 Y CB 1.051 39.325 38.460 -0.310 0.000 1.272 283 Y HN -0.062 nan 8.280 nan 0.000 0.477 284 F N 3.061 122.800 119.950 -0.351 0.000 2.460 284 F HA 0.453 4.980 4.527 -0.000 0.000 0.341 284 F C -0.802 174.589 175.800 -0.681 0.000 1.130 284 F CA -0.897 56.739 58.000 -0.607 0.000 0.962 284 F CB 1.059 39.642 39.000 -0.696 0.000 1.171 284 F HN 0.128 nan 8.300 nan 0.000 0.436 285 I N 4.255 124.524 120.570 -0.502 0.000 2.297 285 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 285 I C 0.082 175.955 176.117 -0.406 0.000 1.033 285 I CA -0.445 60.541 61.300 -0.523 0.000 1.253 285 I CB 0.318 37.768 38.000 -0.917 0.000 1.396 285 I HN 0.515 nan 8.210 nan 0.000 0.476 286 H N 5.448 124.415 119.070 -0.172 0.000 2.562 286 H HA 0.398 4.954 4.556 -0.000 0.000 0.314 286 H C -0.556 174.749 175.328 -0.038 0.000 1.079 286 H CA -0.413 55.606 56.048 -0.049 0.000 1.349 286 H CB 2.313 32.193 29.762 0.196 0.000 1.432 286 H HN 0.258 nan 8.280 nan 0.000 0.479 287 V N 6.146 126.044 119.914 -0.027 0.000 2.357 287 V HA 0.173 4.293 4.120 -0.000 0.000 0.284 287 V C -0.149 175.895 176.094 -0.083 0.000 1.018 287 V CA -0.634 61.676 62.300 0.017 0.000 0.841 287 V CB 1.600 33.487 31.823 0.108 0.000 0.991 287 V HN 0.501 nan 8.190 nan 0.000 0.437 288 L N 4.652 125.828 121.223 -0.077 0.000 2.346 288 L HA 0.634 4.974 4.340 -0.000 0.000 0.276 288 L C -0.181 176.527 176.870 -0.270 0.000 1.006 288 L CA -0.454 54.252 54.840 -0.223 0.000 0.817 288 L CB 2.035 43.841 42.059 -0.421 0.000 1.272 288 L HN 0.640 nan 8.230 nan 0.000 0.421 289 K N 3.855 124.087 120.400 -0.281 0.000 2.507 289 K HA 0.253 4.573 4.320 -0.000 0.000 0.253 289 K C -0.402 176.082 176.600 -0.193 0.000 0.969 289 K CA -0.591 55.574 56.287 -0.203 0.000 0.908 289 K CB 1.552 33.971 32.500 -0.135 0.000 1.127 289 K HN 0.571 nan 8.250 nan 0.000 0.437 290 K N 2.159 122.481 120.400 -0.131 0.000 2.355 290 K HA 0.004 4.324 4.320 -0.000 0.000 0.270 290 K C 0.729 177.346 176.600 0.028 0.000 1.003 290 K CA 0.621 56.907 56.287 -0.003 0.000 0.957 290 K CB 0.769 33.399 32.500 0.216 0.000 0.939 290 K HN 0.742 nan 8.250 nan 0.000 0.482 291 T N -0.364 114.218 114.554 0.047 0.000 2.969 291 T HA 0.350 4.700 4.350 -0.000 0.000 0.250 291 T C 0.626 175.358 174.700 0.054 0.000 1.021 291 T CA 0.258 62.384 62.100 0.043 0.000 1.003 291 T CB 0.446 69.333 68.868 0.031 0.000 1.040 291 T HN 0.724 nan 8.240 nan 0.000 0.492 292 G N 0.000 108.842 108.800 0.070 0.000 5.446 292 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 292 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 292 G CA 0.000 45.137 45.100 0.061 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925