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 3gb9_1_B DATA FIRST_RESID -1 DATA SEQUENCE GHMENGYTYE DYKNTAEWLL SHTKHRPQVA IICGSGLGGL TDKLTQAQIF DATA SEQUENCE DYGEIPNFPR STXXXXXGRL VFGFLNGRAC VMMQGRFHMY EGYPLWKVTF DATA SEQUENCE PVRVFHLLGV DTLVVTNAAG GLNPKFEVGD IMLIRDHINL PGFSGQNPLR DATA SEQUENCE GPNDERFGDR FPAMSDAYDR TMRQRALSTW KQMGEQRELQ EGTYVMVAGP DATA SEQUENCE SFQTVAECRV LQKLGADAVG MSTVPEVIVA RHCGLRVFGF SLITDKVIMD DATA SEQUENCE YEXXXXXXXX XXXXAGKQAA QKLEQFVSIL MASIPLP 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -1 G C 0.000 174.597 174.900 -0.506 0.000 0.946 -1 G CA 0.000 44.942 45.100 -0.263 0.000 0.502 0 H N 2.944 122.047 119.070 0.054 0.000 3.026 0 H HA 0.369 4.926 4.556 0.001 0.000 0.352 0 H C 0.546 175.938 175.328 0.106 0.000 1.090 0 H CA -0.740 55.355 56.048 0.079 0.000 1.268 0 H CB 1.812 31.611 29.762 0.061 0.000 1.816 0 H HN 0.592 nan 8.280 nan 0.000 0.518 1 M N 0.213 119.999 119.600 0.310 0.000 2.427 1 M HA -0.171 4.310 4.480 0.001 0.000 0.204 1 M C 0.156 176.533 176.300 0.128 0.000 0.413 1 M CA 1.081 56.579 55.300 0.330 0.000 0.507 1 M CB -2.341 30.394 32.600 0.225 0.000 1.823 1 M HN 0.906 nan 8.290 nan 0.000 0.859 2 E N 1.175 121.437 120.200 0.102 0.000 1.856 2 E HA 0.313 4.664 4.350 0.001 0.000 0.263 2 E C 0.323 176.492 176.600 -0.719 0.000 1.137 2 E CA -0.272 56.025 56.400 -0.172 0.000 1.007 2 E CB -0.067 29.588 29.700 -0.075 0.000 1.117 2 E HN 0.422 nan 8.360 nan 0.000 0.438 3 N N 1.499 119.616 118.700 -0.971 0.000 2.386 3 N HA 0.010 4.751 4.740 0.001 0.000 0.273 3 N C 1.253 176.022 175.510 -1.235 0.000 1.331 3 N CA 0.712 52.840 53.050 -1.537 0.000 0.891 3 N CB 0.946 39.051 38.487 -0.636 0.000 1.139 3 N HN 0.474 nan 8.380 nan 0.000 0.487 4 G N 2.984 110.670 108.800 -1.857 0.000 2.813 4 G HA2 -0.100 3.861 3.960 0.001 0.000 0.209 4 G HA3 -0.100 3.861 3.960 0.001 0.000 0.209 4 G C -0.125 174.353 174.900 -0.704 0.000 1.150 4 G CA 0.250 44.744 45.100 -1.009 0.000 0.785 4 G HN 0.534 nan 8.290 nan 0.000 0.535 5 Y N 1.873 121.938 120.300 -0.391 0.000 2.350 5 Y HA 0.405 4.956 4.550 0.001 0.000 0.340 5 Y C 1.129 176.917 175.900 -0.186 0.000 1.006 5 Y CA -1.459 56.458 58.100 -0.305 0.000 1.166 5 Y CB 0.724 38.904 38.460 -0.467 0.000 1.168 5 Y HN -0.012 nan 8.280 nan 0.000 0.502 6 T N -0.964 113.610 114.554 0.034 0.000 2.849 6 T HA 0.055 4.406 4.350 0.001 0.000 0.284 6 T C 0.973 175.827 174.700 0.256 0.000 1.004 6 T CA -0.429 61.752 62.100 0.136 0.000 1.021 6 T CB 0.597 69.524 68.868 0.098 0.000 1.013 6 T HN 0.657 nan 8.240 nan 0.000 0.527 7 Y N 0.855 121.336 120.300 0.303 0.000 2.165 7 Y HA -0.143 4.408 4.550 0.002 0.000 0.286 7 Y C 2.556 178.621 175.900 0.275 0.000 1.155 7 Y CA 2.289 60.634 58.100 0.410 0.000 1.164 7 Y CB -0.371 38.199 38.460 0.184 0.000 0.978 7 Y HN 0.850 nan 8.280 nan 0.000 0.513 8 E N 0.449 120.798 120.200 0.249 0.000 2.130 8 E HA -0.207 4.143 4.350 0.001 0.000 0.196 8 E C 1.727 178.356 176.600 0.048 0.000 0.998 8 E CA 1.819 58.297 56.400 0.130 0.000 0.806 8 E CB -0.345 29.431 29.700 0.126 0.000 0.738 8 E HN 0.535 nan 8.360 nan 0.000 0.459 9 D N -1.056 119.357 120.400 0.022 0.000 2.117 9 D HA -0.160 4.481 4.640 0.001 0.000 0.198 9 D C 1.777 178.051 176.300 -0.044 0.000 0.982 9 D CA 1.006 54.993 54.000 -0.022 0.000 0.828 9 D CB -0.416 40.367 40.800 -0.028 0.000 0.967 9 D HN 0.325 nan 8.370 nan 0.000 0.464 10 Y N 1.243 121.537 120.300 -0.009 0.000 2.181 10 Y HA -0.120 4.430 4.550 0.001 0.000 0.288 10 Y C 2.495 178.292 175.900 -0.171 0.000 1.146 10 Y CA 0.992 59.004 58.100 -0.148 0.000 1.164 10 Y CB -0.344 38.023 38.460 -0.155 0.000 0.982 10 Y HN -0.107 nan 8.280 nan 0.000 0.515 11 K N 0.099 120.457 120.400 -0.070 0.000 2.097 11 K HA -0.166 4.155 4.320 0.001 0.000 0.205 11 K C 1.754 178.370 176.600 0.027 0.000 1.050 11 K CA 1.330 57.570 56.287 -0.078 0.000 0.938 11 K CB -0.064 32.362 32.500 -0.122 0.000 0.718 11 K HN 0.230 nan 8.250 nan 0.000 0.442 12 N N 0.138 118.867 118.700 0.049 0.000 2.120 12 N HA -0.124 4.617 4.740 0.001 0.000 0.188 12 N C 1.644 177.238 175.510 0.139 0.000 1.024 12 N CA 1.668 54.774 53.050 0.093 0.000 0.852 12 N CB -0.597 37.937 38.487 0.078 0.000 1.003 12 N HN 0.192 nan 8.380 nan 0.000 0.424 13 T N 1.027 115.655 114.554 0.123 0.000 2.737 13 T HA -0.034 4.317 4.350 0.001 0.000 0.265 13 T C 1.988 176.804 174.700 0.193 0.000 1.038 13 T CA 1.392 63.593 62.100 0.169 0.000 1.144 13 T CB -0.362 68.632 68.868 0.211 0.000 0.866 13 T HN 0.335 nan 8.240 nan 0.000 0.434 14 A N 1.606 124.498 122.820 0.121 0.000 1.902 14 A HA -0.150 4.171 4.320 0.001 0.000 0.217 14 A C 2.188 179.847 177.584 0.125 0.000 1.181 14 A CA 1.686 53.792 52.037 0.115 0.000 0.623 14 A CB -0.572 18.463 19.000 0.058 0.000 0.818 14 A HN 0.572 nan 8.150 nan 0.000 0.443 15 E N -1.881 118.391 120.200 0.119 0.000 2.150 15 E HA -0.221 4.130 4.350 0.001 0.000 0.193 15 E C 1.729 178.424 176.600 0.157 0.000 0.985 15 E CA 1.102 57.567 56.400 0.109 0.000 0.814 15 E CB -0.213 29.544 29.700 0.095 0.000 0.752 15 E HN 0.857 nan 8.360 nan 0.000 0.466 16 W N 1.342 122.668 121.300 0.044 0.000 2.355 16 W HA -0.155 4.506 4.660 0.001 0.000 0.309 16 W C 1.747 178.305 176.519 0.065 0.000 1.206 16 W CA 1.277 58.667 57.345 0.075 0.000 1.284 16 W CB -0.169 29.283 29.460 -0.013 0.000 1.145 16 W HN -0.044 nan 8.180 nan 0.000 0.502 17 L N 0.110 121.476 121.223 0.239 0.000 2.083 17 L HA -0.240 4.100 4.340 0.001 0.000 0.209 17 L C 2.447 179.234 176.870 -0.138 0.000 1.083 17 L CA 1.108 55.912 54.840 -0.059 0.000 0.752 17 L CB -0.931 41.174 42.059 0.077 0.000 0.899 17 L HN 0.076 nan 8.230 nan 0.000 0.433 18 L N -0.542 120.657 121.223 -0.040 0.000 2.141 18 L HA -0.155 4.186 4.340 0.001 0.000 0.209 18 L C 2.605 179.406 176.870 -0.114 0.000 1.094 18 L CA 1.441 56.243 54.840 -0.064 0.000 0.763 18 L CB -0.360 41.692 42.059 -0.012 0.000 0.908 18 L HN 0.379 nan 8.230 nan 0.000 0.437 19 S N -2.889 112.726 115.700 -0.142 0.000 2.548 19 S HA -0.046 4.425 4.470 0.001 0.000 0.215 19 S C 1.293 175.629 174.600 -0.440 0.000 0.976 19 S CA 0.047 58.101 58.200 -0.243 0.000 0.908 19 S CB -0.251 62.808 63.200 -0.235 0.000 0.781 19 S HN 0.455 nan 8.310 nan 0.000 0.519 20 H N 0.505 119.335 119.070 -0.400 0.000 2.652 20 H HA 0.424 4.981 4.556 0.001 0.000 0.274 20 H C 0.275 175.569 175.328 -0.057 0.000 1.021 20 H CA 0.568 56.412 56.048 -0.341 0.000 1.187 20 H CB 0.943 30.263 29.762 -0.737 0.000 1.505 20 H HN 0.383 nan 8.280 nan 0.000 0.530 21 T N -0.910 113.623 114.554 -0.035 0.000 2.916 21 T HA 0.240 4.591 4.350 0.001 0.000 0.305 21 T C 0.382 175.000 174.700 -0.136 0.000 1.119 21 T CA -0.717 61.344 62.100 -0.065 0.000 1.008 21 T CB 1.432 70.208 68.868 -0.153 0.000 1.129 21 T HN 0.080 nan 8.240 nan 0.000 0.480 22 K N 1.199 121.515 120.400 -0.140 0.000 2.418 22 K HA 0.111 4.431 4.320 0.001 0.000 0.195 22 K C 0.661 177.155 176.600 -0.177 0.000 1.035 22 K CA 0.009 56.203 56.287 -0.156 0.000 1.003 22 K CB 0.024 32.430 32.500 -0.158 0.000 0.793 22 K HN 0.568 nan 8.250 nan 0.000 0.494 23 H N 1.406 120.389 119.070 -0.146 0.000 2.948 23 H HA 0.053 4.610 4.556 0.001 0.000 0.351 23 H C 0.155 175.431 175.328 -0.086 0.000 1.079 23 H CA 0.812 56.782 56.048 -0.130 0.000 1.407 23 H CB 0.589 30.268 29.762 -0.139 0.000 1.373 23 H HN -0.103 nan 8.280 nan 0.000 0.605 24 R N 3.285 123.853 120.500 0.113 0.000 2.576 24 R HA 0.233 4.573 4.340 0.001 0.000 0.283 24 R C -2.644 173.719 176.300 0.105 0.000 1.493 24 R CA -1.754 54.403 56.100 0.096 0.000 1.170 24 R CB 1.377 31.709 30.300 0.053 0.000 1.189 24 R HN 0.506 nan 8.270 nan 0.000 0.542 25 P HA 0.142 nan 4.420 nan 0.000 0.275 25 P C 0.026 177.343 177.300 0.029 0.000 1.228 25 P CA -0.277 62.855 63.100 0.053 0.000 0.786 25 P CB 1.570 33.276 31.700 0.010 0.000 0.927 26 Q N 1.192 121.000 119.800 0.014 0.000 2.349 26 Q HA 0.112 4.453 4.340 0.001 0.000 0.209 26 Q C -0.254 175.742 176.000 -0.007 0.000 0.920 26 Q CA 0.703 56.519 55.803 0.022 0.000 0.901 26 Q CB 0.539 29.305 28.738 0.046 0.000 1.021 26 Q HN 0.289 nan 8.270 nan 0.000 0.519 27 V N 1.257 121.141 119.914 -0.049 0.000 2.540 27 V HA 0.676 4.797 4.120 0.001 0.000 0.302 27 V C -0.658 175.304 176.094 -0.219 0.000 1.035 27 V CA -0.742 61.508 62.300 -0.084 0.000 0.873 27 V CB 1.441 33.244 31.823 -0.033 0.000 0.992 27 V HN 0.237 nan 8.190 nan 0.000 0.428 28 A N 5.714 128.362 122.820 -0.287 0.000 2.330 28 A HA 0.929 5.250 4.320 0.001 0.000 0.327 28 A C -0.797 176.591 177.584 -0.327 0.000 1.155 28 A CA -0.538 51.188 52.037 -0.519 0.000 0.803 28 A CB 0.792 19.276 19.000 -0.859 0.000 1.208 28 A HN 0.775 nan 8.150 nan 0.000 0.477 29 I N 2.914 123.299 120.570 -0.308 0.000 2.447 29 I HA 0.325 4.496 4.170 0.001 0.000 0.287 29 I C -0.853 175.190 176.117 -0.124 0.000 1.023 29 I CA -0.241 60.945 61.300 -0.191 0.000 1.083 29 I CB 1.823 39.729 38.000 -0.157 0.000 1.245 29 I HN 0.505 nan 8.210 nan 0.000 0.434 30 I N 5.403 125.929 120.570 -0.074 0.000 2.297 30 I HA 0.239 4.409 4.170 0.001 0.000 0.291 30 I C -0.228 175.870 176.117 -0.032 0.000 1.033 30 I CA -0.374 60.911 61.300 -0.025 0.000 1.253 30 I CB 1.004 38.999 38.000 -0.008 0.000 1.396 30 I HN 0.567 nan 8.210 nan 0.000 0.476 31 C N 5.994 125.281 119.300 -0.021 0.000 2.482 31 C HA 0.433 4.893 4.460 0.001 0.000 0.378 31 C C 1.338 176.336 174.990 0.012 0.000 1.284 31 C CA -0.626 58.388 59.018 -0.007 0.000 1.826 31 C CB -0.373 27.362 27.740 -0.008 0.000 2.473 31 C HN 0.926 nan 8.230 nan 0.000 0.562 32 G N 2.136 110.955 108.800 0.032 0.000 2.611 32 G HA2 0.345 4.306 3.960 0.001 0.000 0.273 32 G HA3 0.345 4.306 3.960 0.001 0.000 0.273 32 G C 0.086 175.035 174.900 0.082 0.000 1.305 32 G CA -0.230 44.912 45.100 0.069 0.000 1.010 32 G HN 0.797 nan 8.290 nan 0.000 0.509 33 S N -1.007 114.764 115.700 0.118 0.000 2.516 33 S HA 0.410 4.881 4.470 0.001 0.000 0.282 33 S C 1.476 176.124 174.600 0.080 0.000 1.286 33 S CA 1.019 59.285 58.200 0.110 0.000 1.066 33 S CB -0.115 63.164 63.200 0.132 0.000 0.884 33 S HN 2.208 nan 8.310 nan 0.000 0.491 34 G N 3.611 112.448 108.800 0.062 0.000 2.179 34 G HA2 -0.203 3.758 3.960 0.001 0.000 0.260 34 G HA3 -0.203 3.758 3.960 0.001 0.000 0.260 34 G C 0.324 175.247 174.900 0.039 0.000 0.977 34 G CA 0.484 45.613 45.100 0.048 0.000 0.641 34 G HN 0.784 nan 8.290 nan 0.000 0.533 35 L N 0.513 121.759 121.223 0.037 0.000 2.959 35 L HA 0.405 4.746 4.340 0.001 0.000 0.259 35 L C 2.428 179.307 176.870 0.014 0.000 1.185 35 L CA 0.475 55.331 54.840 0.027 0.000 0.998 35 L CB 0.406 42.484 42.059 0.031 0.000 1.337 35 L HN 0.174 nan 8.230 nan 0.000 0.555 36 G N 0.403 109.210 108.800 0.011 0.000 2.462 36 G HA2 -0.225 3.736 3.960 0.001 0.000 0.220 36 G HA3 -0.225 3.736 3.960 0.001 0.000 0.220 36 G C 1.549 176.444 174.900 -0.007 0.000 1.121 36 G CA 0.781 45.879 45.100 -0.003 0.000 0.758 36 G HN 0.484 nan 8.290 nan 0.000 0.559 37 G N 0.455 109.255 108.800 0.000 0.000 2.527 37 G HA2 -0.142 3.818 3.960 0.001 0.000 0.219 37 G HA3 -0.142 3.818 3.960 0.001 0.000 0.219 37 G C 1.561 176.459 174.900 -0.002 0.000 1.117 37 G CA 0.342 45.441 45.100 -0.000 0.000 0.759 37 G HN 0.425 nan 8.290 nan 0.000 0.556 38 L N 1.401 122.621 121.223 -0.004 0.000 2.127 38 L HA -0.128 4.212 4.340 0.001 0.000 0.211 38 L C 3.212 180.072 176.870 -0.017 0.000 1.089 38 L CA 2.062 56.897 54.840 -0.008 0.000 0.757 38 L CB -0.608 41.443 42.059 -0.014 0.000 0.899 38 L HN 0.496 nan 8.230 nan 0.000 0.434 39 T N -4.442 110.098 114.554 -0.024 0.000 2.881 39 T HA -0.175 4.176 4.350 0.001 0.000 0.270 39 T C 1.381 176.069 174.700 -0.020 0.000 1.068 39 T CA 1.144 63.225 62.100 -0.033 0.000 1.131 39 T CB -0.366 68.477 68.868 -0.041 0.000 0.871 39 T HN 0.270 nan 8.240 nan 0.000 0.479 40 D N 1.629 122.023 120.400 -0.011 0.000 2.263 40 D HA -0.015 4.626 4.640 0.001 0.000 0.208 40 D C 2.009 178.311 176.300 0.005 0.000 0.971 40 D CA 0.842 54.840 54.000 -0.003 0.000 0.867 40 D CB -0.128 40.671 40.800 -0.001 0.000 0.929 40 D HN 0.533 nan 8.370 nan 0.000 0.492 41 K N -0.000 120.403 120.400 0.006 0.000 2.366 41 K HA 0.063 4.384 4.320 0.001 0.000 0.198 41 K C 0.824 177.440 176.600 0.027 0.000 1.044 41 K CA 0.024 56.321 56.287 0.016 0.000 0.973 41 K CB 0.292 32.801 32.500 0.015 0.000 0.767 41 K HN 0.144 nan 8.250 nan 0.000 0.475 42 L N 2.223 123.456 121.223 0.017 0.000 2.456 42 L HA 0.004 4.345 4.340 0.001 0.000 0.272 42 L C 0.805 177.713 176.870 0.063 0.000 1.189 42 L CA -0.035 54.824 54.840 0.032 0.000 0.846 42 L CB 0.339 42.390 42.059 -0.014 0.000 1.111 42 L HN 0.182 nan 8.230 nan 0.000 0.475 43 T N -1.012 113.617 114.554 0.126 0.000 2.945 43 T HA 0.307 4.658 4.350 0.001 0.000 0.286 43 T C 0.030 174.868 174.700 0.230 0.000 1.025 43 T CA -0.778 61.415 62.100 0.155 0.000 1.039 43 T CB 1.641 70.605 68.868 0.159 0.000 1.068 43 T HN 0.666 nan 8.240 nan 0.000 0.497 44 Q N -0.939 118.989 119.800 0.213 0.000 2.461 44 Q HA -0.200 4.141 4.340 0.001 0.000 0.273 44 Q C 0.318 176.471 176.000 0.254 0.000 1.163 44 Q CA 0.449 56.418 55.803 0.276 0.000 0.929 44 Q CB -2.309 26.715 28.738 0.476 0.000 1.334 44 Q HN 1.064 nan 8.270 nan 0.000 0.499 45 A N 0.939 123.824 122.820 0.108 0.000 2.386 45 A HA 0.395 4.716 4.320 0.001 0.000 0.248 45 A C 0.170 177.773 177.584 0.031 0.000 1.082 45 A CA 0.169 52.215 52.037 0.014 0.000 0.789 45 A CB 0.806 19.799 19.000 -0.011 0.000 1.025 45 A HN 0.352 nan 8.150 nan 0.000 0.490 46 Q N 0.964 120.758 119.800 -0.009 0.000 2.323 46 Q HA 0.642 4.983 4.340 0.001 0.000 0.271 46 Q C -1.684 174.251 176.000 -0.109 0.000 1.048 46 Q CA -0.453 55.307 55.803 -0.071 0.000 0.792 46 Q CB 1.407 30.099 28.738 -0.076 0.000 1.280 46 Q HN 0.719 nan 8.270 nan 0.000 0.441 47 I N 3.609 124.047 120.570 -0.219 0.000 2.412 47 I HA 0.420 4.591 4.170 0.001 0.000 0.296 47 I C -1.057 174.844 176.117 -0.359 0.000 0.987 47 I CA -0.744 60.457 61.300 -0.165 0.000 1.180 47 I CB 1.041 38.986 38.000 -0.091 0.000 1.340 47 I HN 0.563 nan 8.210 nan 0.000 0.455 48 F N 3.266 123.296 119.950 0.134 0.000 2.493 48 F HA 0.341 4.869 4.527 0.002 0.000 0.329 48 F C 0.129 175.949 175.800 0.034 0.000 1.126 48 F CA -0.922 57.160 58.000 0.136 0.000 0.937 48 F CB 1.216 40.361 39.000 0.241 0.000 1.146 48 F HN 0.334 nan 8.300 nan 0.000 0.442 49 D N 2.219 122.722 120.400 0.173 0.000 2.345 49 D HA 0.012 4.653 4.640 0.001 0.000 0.247 49 D C 0.936 177.291 176.300 0.093 0.000 1.108 49 D CA 0.035 54.056 54.000 0.035 0.000 0.894 49 D CB 0.887 41.701 40.800 0.023 0.000 1.203 49 D HN 0.427 nan 8.370 nan 0.000 0.430 50 Y N 1.232 121.509 120.300 -0.038 0.000 2.193 50 Y HA -0.133 4.418 4.550 0.002 0.000 0.285 50 Y C 2.483 178.368 175.900 -0.024 0.000 1.166 50 Y CA 1.054 59.095 58.100 -0.098 0.000 1.181 50 Y CB -1.045 37.505 38.460 0.150 0.000 0.976 50 Y HN 0.535 nan 8.280 nan 0.000 0.520 51 G N -0.781 108.119 108.800 0.167 0.000 2.470 51 G HA2 -0.238 3.723 3.960 0.001 0.000 0.220 51 G HA3 -0.238 3.723 3.960 0.001 0.000 0.220 51 G C 1.601 176.507 174.900 0.011 0.000 1.121 51 G CA 0.780 45.935 45.100 0.091 0.000 0.766 51 G HN 0.474 nan 8.290 nan 0.000 0.553 52 E N -0.631 119.568 120.200 -0.001 0.000 2.318 52 E HA 0.109 4.459 4.350 0.001 0.000 0.193 52 E C 0.319 176.683 176.600 -0.393 0.000 0.998 52 E CA -0.253 56.114 56.400 -0.055 0.000 0.859 52 E CB 0.051 29.831 29.700 0.134 0.000 0.812 52 E HN 0.380 nan 8.360 nan 0.000 0.492 53 I N 2.602 122.929 120.570 -0.404 0.000 2.353 53 I HA 0.230 4.400 4.170 0.001 0.000 0.293 53 I C -2.247 173.599 176.117 -0.452 0.000 0.992 53 I CA -2.512 58.370 61.300 -0.695 0.000 1.268 53 I CB 1.244 39.001 38.000 -0.406 0.000 1.387 53 I HN -0.148 nan 8.210 nan 0.000 0.478 54 P HA 0.102 nan 4.420 nan 0.000 0.266 54 P C -0.190 177.066 177.300 -0.074 0.000 1.195 54 P CA 0.283 63.203 63.100 -0.301 0.000 0.768 54 P CB 0.247 31.753 31.700 -0.324 0.000 0.838 55 N N -1.578 117.074 118.700 -0.079 0.000 2.929 55 N HA -0.257 4.484 4.740 0.001 0.000 0.234 55 N C -0.238 175.038 175.510 -0.390 0.000 0.908 55 N CA 0.315 53.281 53.050 -0.141 0.000 0.993 55 N CB -1.842 36.565 38.487 -0.133 0.000 1.075 55 N HN 0.312 nan 8.380 nan 0.000 0.603 56 F N 2.051 121.809 119.950 -0.320 0.000 2.484 56 F HA 0.250 4.778 4.527 0.002 0.000 0.360 56 F C -1.595 174.005 175.800 -0.334 0.000 1.101 56 F CA -1.639 56.165 58.000 -0.327 0.000 1.251 56 F CB 0.518 39.464 39.000 -0.091 0.000 1.132 56 F HN -0.160 nan 8.300 nan 0.000 0.570 57 P HA 0.126 nan 4.420 nan 0.000 0.269 57 P C -0.921 176.318 177.300 -0.101 0.000 1.209 57 P CA -0.104 62.710 63.100 -0.478 0.000 0.776 57 P CB 0.499 31.492 31.700 -1.177 0.000 0.876 58 R N 1.249 121.760 120.500 0.018 0.000 2.441 58 R HA 0.386 4.726 4.340 0.001 0.000 0.284 58 R C 0.361 176.864 176.300 0.338 0.000 1.070 58 R CA -0.295 55.922 56.100 0.195 0.000 1.047 58 R CB 0.577 30.948 30.300 0.119 0.000 1.016 58 R HN 0.491 nan 8.270 nan 0.000 0.477 59 S N 0.547 116.498 115.700 0.418 0.000 2.645 59 S HA 0.440 4.911 4.470 0.001 0.000 0.266 59 S C 0.108 174.894 174.600 0.309 0.000 1.258 59 S CA -0.454 58.021 58.200 0.457 0.000 0.990 59 S CB 1.480 64.904 63.200 0.374 0.000 0.967 59 S HN 0.734 nan 8.310 nan 0.000 0.556 67 R N 0.865 120.675 120.500 -1.151 0.000 2.692 67 R HA 0.757 5.097 4.340 0.001 0.000 0.269 67 R C -2.136 174.069 176.300 -0.158 0.000 1.030 67 R CA -1.040 54.668 56.100 -0.653 0.000 0.882 67 R CB 1.388 31.526 30.300 -0.269 0.000 1.250 67 R HN 0.363 nan 8.270 nan 0.000 0.465 68 L N 1.509 122.785 121.223 0.088 0.000 2.307 68 L HA 0.525 4.866 4.340 0.001 0.000 0.284 68 L C -0.950 175.975 176.870 0.091 0.000 1.023 68 L CA -0.683 54.242 54.840 0.141 0.000 0.810 68 L CB 2.101 44.295 42.059 0.226 0.000 1.231 68 L HN 0.535 nan 8.230 nan 0.000 0.423 69 V N 4.792 124.666 119.914 -0.067 0.000 2.444 69 V HA 0.449 4.570 4.120 0.001 0.000 0.294 69 V C -0.398 175.566 176.094 -0.216 0.000 1.022 69 V CA -0.695 61.570 62.300 -0.058 0.000 0.850 69 V CB 1.261 33.041 31.823 -0.073 0.000 0.992 69 V HN 0.393 nan 8.190 nan 0.000 0.426 70 F N 2.482 122.347 119.950 -0.141 0.000 2.399 70 F HA 0.919 5.446 4.527 0.001 0.000 0.328 70 F C 0.976 176.417 175.800 -0.599 0.000 1.084 70 F CA 0.234 58.024 58.000 -0.350 0.000 1.053 70 F CB 1.976 40.764 39.000 -0.354 0.000 1.209 70 F HN 0.733 nan 8.300 nan 0.000 0.502 71 G N 0.648 109.109 108.800 -0.565 0.000 2.315 71 G HA2 0.393 4.354 3.960 0.001 0.000 0.294 71 G HA3 0.393 4.354 3.960 0.001 0.000 0.294 71 G C -2.272 172.371 174.900 -0.428 0.000 1.300 71 G CA -1.053 43.761 45.100 -0.477 0.000 0.843 71 G HN 0.246 nan 8.290 nan 0.000 0.527 72 F N -0.061 119.908 119.950 0.031 0.000 2.415 72 F HA 0.667 5.195 4.527 0.001 0.000 0.348 72 F C 0.173 175.983 175.800 0.016 0.000 1.119 72 F CA -0.745 57.282 58.000 0.046 0.000 1.069 72 F CB 2.015 41.060 39.000 0.075 0.000 1.124 72 F HN 0.330 nan 8.300 nan 0.000 0.472 73 L N 4.874 126.200 121.223 0.171 0.000 2.294 73 L HA 0.420 4.761 4.340 0.001 0.000 0.283 73 L C 0.229 177.167 176.870 0.114 0.000 1.015 73 L CA -0.450 54.451 54.840 0.101 0.000 0.831 73 L CB 0.493 42.577 42.059 0.041 0.000 1.217 73 L HN 0.693 nan 8.230 nan 0.000 0.420 74 N N 4.315 123.072 118.700 0.095 0.000 2.714 74 N HA -0.196 4.545 4.740 0.001 0.000 0.252 74 N C 0.901 176.460 175.510 0.082 0.000 1.014 74 N CA 1.629 54.721 53.050 0.071 0.000 0.735 74 N CB -1.005 37.515 38.487 0.056 0.000 0.924 74 N HN 1.335 nan 8.380 nan 0.000 0.540 75 G N -1.191 107.673 108.800 0.106 0.000 2.234 75 G HA2 -0.370 3.591 3.960 0.001 0.000 0.260 75 G HA3 -0.370 3.591 3.960 0.001 0.000 0.260 75 G C 0.182 175.232 174.900 0.250 0.000 0.987 75 G CA 0.567 45.713 45.100 0.076 0.000 0.625 75 G HN 0.743 nan 8.290 nan 0.000 0.532 76 R N 1.154 121.825 120.500 0.286 0.000 2.312 76 R HA 0.701 5.042 4.340 0.001 0.000 0.311 76 R C 0.619 177.082 176.300 0.272 0.000 1.004 76 R CA 0.359 56.615 56.100 0.260 0.000 0.902 76 R CB 0.872 31.253 30.300 0.136 0.000 1.073 76 R HN 0.722 nan 8.270 nan 0.000 0.457 77 A N 4.038 126.982 122.820 0.208 0.000 2.473 77 A HA 0.225 4.546 4.320 0.001 0.000 0.282 77 A C -0.385 177.147 177.584 -0.086 0.000 1.163 77 A CA -0.137 51.858 52.037 -0.069 0.000 0.827 77 A CB -0.388 18.629 19.000 0.029 0.000 1.098 77 A HN 0.744 nan 8.150 nan 0.000 0.515 78 C N 1.545 120.740 119.300 -0.176 0.000 2.667 78 C HA 0.766 5.226 4.460 0.001 0.000 0.323 78 C C 0.066 174.881 174.990 -0.291 0.000 1.214 78 C CA -0.507 58.395 59.018 -0.193 0.000 1.721 78 C CB 1.690 29.328 27.740 -0.170 0.000 2.275 78 C HN 0.790 nan 8.230 nan 0.000 0.491 79 V N 3.890 123.551 119.914 -0.421 0.000 2.588 79 V HA 0.674 4.795 4.120 0.001 0.000 0.304 79 V C -0.921 174.840 176.094 -0.556 0.000 1.042 79 V CA -0.319 61.572 62.300 -0.683 0.000 0.877 79 V CB 1.667 32.907 31.823 -0.972 0.000 0.996 79 V HN 0.949 nan 8.190 nan 0.000 0.425 80 M N 6.855 126.201 119.600 -0.422 0.000 2.321 80 M HA 0.572 5.053 4.480 0.001 0.000 0.315 80 M C -0.854 175.369 176.300 -0.129 0.000 1.052 80 M CA -0.485 54.670 55.300 -0.242 0.000 0.936 80 M CB 1.845 34.341 32.600 -0.172 0.000 1.639 80 M HN 0.766 nan 8.290 nan 0.000 0.433 81 M N 4.206 123.789 119.600 -0.028 0.000 2.061 81 M HA 0.298 4.778 4.480 0.001 0.000 0.346 81 M C -1.042 175.286 176.300 0.047 0.000 1.112 81 M CA -0.167 55.200 55.300 0.112 0.000 1.021 81 M CB 0.863 33.601 32.600 0.229 0.000 1.530 81 M HN 0.621 nan 8.290 nan 0.000 0.437 82 Q N 3.988 123.803 119.800 0.025 0.000 2.431 82 Q HA 0.509 4.850 4.340 0.001 0.000 0.249 82 Q C -0.517 175.449 176.000 -0.057 0.000 1.025 82 Q CA -0.090 55.695 55.803 -0.032 0.000 0.835 82 Q CB 1.198 29.898 28.738 -0.064 0.000 1.207 82 Q HN 1.036 nan 8.270 nan 0.000 0.490 83 G N 3.680 112.461 108.800 -0.032 0.000 2.788 83 G HA2 -0.176 3.784 3.960 0.001 0.000 0.301 83 G HA3 -0.176 3.784 3.960 0.001 0.000 0.301 83 G C -0.545 174.259 174.900 -0.160 0.000 1.000 83 G CA -0.313 44.760 45.100 -0.045 0.000 1.267 83 G HN 0.716 nan 8.290 nan 0.000 0.578 84 R N 0.052 120.418 120.500 -0.224 0.000 2.637 84 R HA 0.811 5.152 4.340 0.001 0.000 0.269 84 R C -0.309 175.597 176.300 -0.657 0.000 1.089 84 R CA -0.584 55.215 56.100 -0.501 0.000 1.177 84 R CB 0.581 30.654 30.300 -0.377 0.000 1.091 84 R HN 0.146 nan 8.270 nan 0.000 0.540 85 F N -0.408 119.289 119.950 -0.421 0.000 2.399 85 F HA 0.367 4.895 4.527 0.002 0.000 0.334 85 F C 0.109 175.565 175.800 -0.573 0.000 1.097 85 F CA -0.637 57.033 58.000 -0.550 0.000 1.076 85 F CB 1.195 39.645 39.000 -0.916 0.000 1.162 85 F HN 0.473 nan 8.300 nan 0.000 0.495 86 H N 1.425 120.494 119.070 -0.001 0.000 2.637 86 H HA 0.319 4.875 4.556 0.001 0.000 0.363 86 H C 0.822 176.063 175.328 -0.146 0.000 1.131 86 H CA -0.807 55.101 56.048 -0.234 0.000 1.183 86 H CB 2.013 31.258 29.762 -0.862 0.000 1.637 86 H HN 0.719 nan 8.280 nan 0.000 0.531 87 M N 1.585 121.188 119.600 0.005 0.000 2.106 87 M HA -0.206 4.275 4.480 0.001 0.000 0.259 87 M C 1.409 177.738 176.300 0.048 0.000 1.068 87 M CA 1.888 57.212 55.300 0.040 0.000 1.100 87 M CB -0.116 32.523 32.600 0.065 0.000 1.351 87 M HN 0.884 nan 8.290 nan 0.000 0.404 88 Y N -1.033 119.360 120.300 0.155 0.000 2.497 88 Y HA -0.059 4.492 4.550 0.001 0.000 0.292 88 Y C 1.383 177.321 175.900 0.062 0.000 1.137 88 Y CA 0.830 58.983 58.100 0.088 0.000 1.285 88 Y CB -1.003 37.498 38.460 0.069 0.000 0.991 88 Y HN 0.303 nan 8.280 nan 0.000 0.556 89 E N 0.659 120.869 120.200 0.017 0.000 2.502 89 E HA 0.146 4.497 4.350 0.001 0.000 0.194 89 E C 1.518 178.018 176.600 -0.167 0.000 1.062 89 E CA 0.470 56.882 56.400 0.019 0.000 0.867 89 E CB 0.005 29.733 29.700 0.046 0.000 0.888 89 E HN 0.751 nan 8.360 nan 0.000 0.510 90 G N 0.724 109.448 108.800 -0.128 0.000 2.159 90 G HA2 -0.262 3.699 3.960 0.001 0.000 0.227 90 G HA3 -0.262 3.699 3.960 0.001 0.000 0.227 90 G C -0.337 174.394 174.900 -0.282 0.000 0.986 90 G CA -0.451 44.540 45.100 -0.182 0.000 0.651 90 G HN 0.186 nan 8.290 nan 0.000 0.523 91 Y N 1.507 121.719 120.300 -0.147 0.000 2.402 91 Y HA 0.448 4.999 4.550 0.001 0.000 0.333 91 Y C -1.533 174.191 175.900 -0.293 0.000 1.076 91 Y CA -1.913 56.024 58.100 -0.272 0.000 1.299 91 Y CB 0.570 38.866 38.460 -0.274 0.000 1.197 91 Y HN 0.026 nan 8.280 nan 0.000 0.517 92 P HA 0.061 nan 4.420 nan 0.000 0.271 92 P C 0.622 177.702 177.300 -0.366 0.000 1.218 92 P CA -0.131 62.748 63.100 -0.368 0.000 0.780 92 P CB 0.841 32.076 31.700 -0.774 0.000 0.901 93 L N 1.284 122.426 121.223 -0.134 0.000 2.261 93 L HA -0.137 4.203 4.340 0.001 0.000 0.216 93 L C 2.101 178.969 176.870 -0.004 0.000 1.114 93 L CA 1.168 55.975 54.840 -0.055 0.000 0.777 93 L CB -0.705 41.366 42.059 0.019 0.000 0.910 93 L HN 0.629 nan 8.230 nan 0.000 0.440 94 W N -0.092 121.219 121.300 0.019 0.000 2.519 94 W HA -0.051 4.610 4.660 0.002 0.000 0.266 94 W C 1.697 178.283 176.519 0.112 0.000 1.253 94 W CA 0.218 57.602 57.345 0.066 0.000 1.274 94 W CB -0.676 28.828 29.460 0.074 0.000 1.114 94 W HN 0.110 nan 8.180 nan 0.000 0.596 95 K N 0.942 121.103 120.400 -0.399 0.000 2.137 95 K HA -0.025 4.295 4.320 0.001 0.000 0.202 95 K C 2.189 178.577 176.600 -0.352 0.000 1.052 95 K CA 0.965 57.003 56.287 -0.415 0.000 0.961 95 K CB -0.217 31.831 32.500 -0.754 0.000 0.741 95 K HN -0.078 nan 8.250 nan 0.000 0.452 96 V N 1.746 121.497 119.914 -0.273 0.000 2.332 96 V HA -0.242 3.879 4.120 0.001 0.000 0.248 96 V C 2.262 178.318 176.094 -0.065 0.000 1.055 96 V CA 2.452 64.668 62.300 -0.141 0.000 1.038 96 V CB -0.692 31.068 31.823 -0.104 0.000 0.651 96 V HN 0.541 nan 8.190 nan 0.000 0.450 97 T N -3.484 111.038 114.554 -0.053 0.000 3.086 97 T HA 0.048 4.399 4.350 0.001 0.000 0.250 97 T C 1.491 176.122 174.700 -0.115 0.000 1.074 97 T CA 0.117 62.166 62.100 -0.085 0.000 0.988 97 T CB -0.373 68.449 68.868 -0.076 0.000 0.988 97 T HN 0.344 nan 8.240 nan 0.000 0.530 98 F N 3.865 123.689 119.950 -0.209 0.000 2.087 98 F HA 0.005 4.532 4.527 0.001 0.000 0.299 98 F C -1.116 174.409 175.800 -0.459 0.000 1.100 98 F CA 1.089 58.923 58.000 -0.276 0.000 1.226 98 F CB -1.146 37.589 39.000 -0.441 0.000 0.983 98 F HN 0.173 nan 8.300 nan 0.000 0.479 99 P HA -0.183 nan 4.420 nan 0.000 0.216 99 P C 2.030 178.609 177.300 -1.202 0.000 1.150 99 P CA 1.969 64.516 63.100 -0.921 0.000 0.843 99 P CB -0.136 31.168 31.700 -0.660 0.000 0.787 100 V N -0.137 119.349 119.914 -0.713 0.000 2.358 100 V HA -0.211 3.910 4.120 0.001 0.000 0.246 100 V C 2.529 178.407 176.094 -0.360 0.000 1.047 100 V CA 1.604 63.643 62.300 -0.434 0.000 1.035 100 V CB -0.930 30.769 31.823 -0.206 0.000 0.658 100 V HN 0.026 nan 8.190 nan 0.000 0.452 101 R N 0.208 120.403 120.500 -0.508 0.000 2.096 101 R HA -0.137 4.204 4.340 0.001 0.000 0.240 101 R C 2.270 178.370 176.300 -0.332 0.000 1.139 101 R CA 1.417 57.160 56.100 -0.595 0.000 0.952 101 R CB -1.333 28.313 30.300 -1.090 0.000 0.854 101 R HN 0.455 nan 8.270 nan 0.000 0.436 102 V N 1.016 120.628 119.914 -0.503 0.000 2.343 102 V HA -0.223 3.897 4.120 0.001 0.000 0.247 102 V C 2.254 178.338 176.094 -0.016 0.000 1.051 102 V CA 1.617 63.730 62.300 -0.311 0.000 1.036 102 V CB -0.609 30.936 31.823 -0.464 0.000 0.654 102 V HN 0.032 nan 8.190 nan 0.000 0.451 103 F N 0.533 120.449 119.950 -0.057 0.000 2.126 103 F HA -0.188 4.339 4.527 0.002 0.000 0.299 103 F C 2.466 178.288 175.800 0.036 0.000 1.096 103 F CA 1.803 59.803 58.000 -0.001 0.000 1.255 103 F CB -1.519 37.468 39.000 -0.022 0.000 0.997 103 F HN 0.353 nan 8.300 nan 0.000 0.479 104 H N 0.218 119.379 119.070 0.152 0.000 2.352 104 H HA -0.124 4.433 4.556 0.001 0.000 0.299 104 H C 1.926 177.321 175.328 0.112 0.000 1.097 104 H CA 1.908 58.025 56.048 0.114 0.000 1.311 104 H CB -0.485 29.338 29.762 0.103 0.000 1.377 104 H HN 0.255 nan 8.280 nan 0.000 0.504 105 L N -0.366 120.825 121.223 -0.053 0.000 2.376 105 L HA -0.066 4.275 4.340 0.001 0.000 0.219 105 L C 1.697 178.544 176.870 -0.038 0.000 1.133 105 L CA -0.016 54.753 54.840 -0.118 0.000 0.816 105 L CB -0.142 41.898 42.059 -0.031 0.000 0.933 105 L HN 0.271 nan 8.230 nan 0.000 0.449 106 L N -0.211 121.042 121.223 0.050 0.000 2.291 106 L HA 0.032 4.373 4.340 0.001 0.000 0.214 106 L C 1.738 178.640 176.870 0.054 0.000 1.120 106 L CA 1.620 56.520 54.840 0.100 0.000 0.799 106 L CB -0.801 41.387 42.059 0.215 0.000 0.925 106 L HN 0.393 nan 8.230 nan 0.000 0.446 107 G N -2.185 106.618 108.800 0.006 0.000 2.192 107 G HA2 -0.205 3.756 3.960 0.001 0.000 0.193 107 G HA3 -0.205 3.756 3.960 0.001 0.000 0.193 107 G C 0.293 175.213 174.900 0.034 0.000 0.999 107 G CA -0.024 45.076 45.100 0.001 0.000 0.659 107 G HN 0.053 nan 8.290 nan 0.000 0.503 108 V N 2.324 122.274 119.914 0.061 0.000 2.763 108 V HA 0.349 4.470 4.120 0.001 0.000 0.306 108 V C 1.343 177.488 176.094 0.084 0.000 1.059 108 V CA 1.431 63.762 62.300 0.053 0.000 1.138 108 V CB 1.375 33.214 31.823 0.027 0.000 0.940 108 V HN 0.585 nan 8.190 nan 0.000 0.489 109 D N 0.818 121.257 120.400 0.065 0.000 2.469 109 D HA 0.095 4.735 4.640 0.001 0.000 0.213 109 D C 0.310 176.650 176.300 0.066 0.000 1.135 109 D CA 0.003 54.049 54.000 0.078 0.000 0.834 109 D CB 0.586 41.426 40.800 0.066 0.000 1.009 109 D HN 0.500 nan 8.370 nan 0.000 0.507 110 T N 0.670 115.254 114.554 0.051 0.000 2.971 110 T HA 0.488 4.839 4.350 0.001 0.000 0.304 110 T C -1.449 173.253 174.700 0.003 0.000 1.038 110 T CA -0.666 61.469 62.100 0.058 0.000 1.007 110 T CB 2.072 71.003 68.868 0.105 0.000 1.055 110 T HN 0.087 nan 8.240 nan 0.000 0.451 111 L N 4.091 125.304 121.223 -0.017 0.000 2.333 111 L HA 0.788 5.129 4.340 0.001 0.000 0.280 111 L C -1.143 175.597 176.870 -0.217 0.000 1.004 111 L CA -0.534 54.254 54.840 -0.085 0.000 0.820 111 L CB 1.419 43.459 42.059 -0.032 0.000 1.247 111 L HN 0.466 nan 8.230 nan 0.000 0.416 112 V N 5.910 125.636 119.914 -0.313 0.000 2.370 112 V HA 0.517 4.638 4.120 0.001 0.000 0.283 112 V C -0.234 175.685 176.094 -0.292 0.000 1.023 112 V CA -0.576 61.405 62.300 -0.531 0.000 0.857 112 V CB 1.535 33.026 31.823 -0.554 0.000 0.985 112 V HN 0.632 nan 8.190 nan 0.000 0.443 113 V N 2.432 122.190 119.914 -0.259 0.000 2.513 113 V HA 0.991 5.112 4.120 0.001 0.000 0.299 113 V C -0.030 176.008 176.094 -0.094 0.000 1.035 113 V CA -0.245 61.973 62.300 -0.137 0.000 0.889 113 V CB 1.657 33.418 31.823 -0.103 0.000 0.988 113 V HN 0.931 nan 8.190 nan 0.000 0.440 114 T N 1.416 115.945 114.554 -0.040 0.000 2.906 114 T HA 0.851 5.202 4.350 0.001 0.000 0.295 114 T C -0.789 173.917 174.700 0.009 0.000 1.061 114 T CA -0.442 61.672 62.100 0.025 0.000 1.000 114 T CB 1.971 70.877 68.868 0.063 0.000 1.103 114 T HN 1.532 nan 8.240 nan 0.000 0.486 115 N N -0.259 118.461 118.700 0.033 0.000 2.961 115 N HA 0.595 5.335 4.740 0.001 0.000 0.245 115 N C -1.722 173.849 175.510 0.102 0.000 1.404 115 N CA -0.955 52.131 53.050 0.059 0.000 0.880 115 N CB 1.211 39.705 38.487 0.010 0.000 1.461 115 N HN 1.012 nan 8.380 nan 0.000 0.510 116 A N -0.199 122.702 122.820 0.135 0.000 2.288 116 A HA 0.916 5.237 4.320 0.001 0.000 0.320 116 A C -0.435 177.246 177.584 0.161 0.000 1.217 116 A CA -0.110 52.006 52.037 0.132 0.000 0.840 116 A CB 0.139 19.211 19.000 0.120 0.000 1.179 116 A HN 1.109 nan 8.150 nan 0.000 0.504 117 A N 1.639 124.548 122.820 0.147 0.000 2.479 117 A HA 0.882 5.203 4.320 0.001 0.000 0.296 117 A C 0.227 177.844 177.584 0.055 0.000 1.121 117 A CA -0.171 51.954 52.037 0.147 0.000 0.743 117 A CB 1.273 20.432 19.000 0.265 0.000 1.323 117 A HN 1.722 nan 8.150 nan 0.000 0.415 118 G N -0.383 108.396 108.800 -0.035 0.000 2.377 118 G HA2 0.515 4.475 3.960 0.001 0.000 0.299 118 G HA3 0.515 4.475 3.960 0.001 0.000 0.299 118 G C 0.284 175.175 174.900 -0.015 0.000 1.150 118 G CA 0.143 45.196 45.100 -0.079 0.000 0.847 118 G HN 1.194 nan 8.290 nan 0.000 0.501 119 G N 0.473 109.287 108.800 0.024 0.000 2.355 119 G HA2 0.419 4.380 3.960 0.001 0.000 0.276 119 G HA3 0.419 4.380 3.960 0.001 0.000 0.276 119 G C 0.661 175.524 174.900 -0.063 0.000 1.198 119 G CA -0.479 44.661 45.100 0.066 0.000 0.876 119 G HN 0.517 nan 8.290 nan 0.000 0.478 120 L N 2.125 123.261 121.223 -0.145 0.000 2.467 120 L HA 0.191 4.532 4.340 0.001 0.000 0.213 120 L C 1.275 177.982 176.870 -0.271 0.000 1.053 120 L CA -0.291 54.439 54.840 -0.185 0.000 0.847 120 L CB -0.057 41.901 42.059 -0.169 0.000 1.075 120 L HN 0.405 nan 8.230 nan 0.000 0.479 121 N N 1.407 119.801 118.700 -0.510 0.000 2.452 121 N HA 0.014 4.755 4.740 0.001 0.000 0.266 121 N C -1.875 173.398 175.510 -0.395 0.000 1.209 121 N CA -1.133 51.549 53.050 -0.614 0.000 0.929 121 N CB 1.574 39.305 38.487 -1.260 0.000 1.063 121 N HN -0.112 nan 8.380 nan 0.000 0.472 122 P HA -0.044 nan 4.420 nan 0.000 0.222 122 P C 0.799 178.084 177.300 -0.024 0.000 1.147 122 P CA 1.048 64.093 63.100 -0.092 0.000 0.790 122 P CB 0.428 32.087 31.700 -0.069 0.000 0.780 123 K N -1.366 119.021 120.400 -0.021 0.000 2.147 123 K HA -0.031 4.289 4.320 0.001 0.000 0.205 123 K C 0.620 177.387 176.600 0.278 0.000 1.049 123 K CA 0.697 57.052 56.287 0.114 0.000 0.936 123 K CB -0.701 31.886 32.500 0.146 0.000 0.722 123 K HN 0.066 nan 8.250 nan 0.000 0.446 124 F N 1.694 121.636 119.950 -0.013 0.000 2.506 124 F HA 0.148 4.676 4.527 0.001 0.000 0.351 124 F C 0.937 176.733 175.800 -0.006 0.000 1.136 124 F CA -0.593 57.401 58.000 -0.011 0.000 1.298 124 F CB 0.248 39.241 39.000 -0.012 0.000 1.145 124 F HN -0.072 nan 8.300 nan 0.000 0.593 125 E N 0.360 120.657 120.200 0.162 0.000 2.336 125 E HA 0.278 4.629 4.350 0.001 0.000 0.267 125 E C -1.044 175.595 176.600 0.064 0.000 0.906 125 E CA -1.087 55.367 56.400 0.090 0.000 0.781 125 E CB 2.937 32.671 29.700 0.057 0.000 1.261 125 E HN 0.311 nan 8.360 nan 0.000 0.436 126 V N 1.221 121.167 119.914 0.053 0.000 2.599 126 V HA 0.323 4.444 4.120 0.001 0.000 0.300 126 V C 1.127 177.240 176.094 0.031 0.000 1.034 126 V CA 2.131 64.457 62.300 0.044 0.000 1.115 126 V CB 0.067 31.915 31.823 0.041 0.000 0.934 126 V HN 0.948 nan 8.190 nan 0.000 0.485 127 G N 4.304 113.121 108.800 0.027 0.000 2.194 127 G HA2 -0.185 3.775 3.960 0.001 0.000 0.236 127 G HA3 -0.185 3.775 3.960 0.001 0.000 0.236 127 G C -0.005 174.896 174.900 0.001 0.000 0.987 127 G CA 0.138 45.251 45.100 0.021 0.000 0.635 127 G HN 0.752 nan 8.290 nan 0.000 0.520 128 D N 0.230 120.610 120.400 -0.034 0.000 2.382 128 D HA 0.492 5.133 4.640 0.001 0.000 0.240 128 D C 0.828 177.048 176.300 -0.133 0.000 1.146 128 D CA 0.265 54.194 54.000 -0.118 0.000 0.897 128 D CB 0.833 41.488 40.800 -0.241 0.000 1.197 128 D HN 0.322 nan 8.370 nan 0.000 0.432 129 I N 1.645 122.091 120.570 -0.206 0.000 2.354 129 I HA 0.242 4.413 4.170 0.001 0.000 0.292 129 I C 0.098 176.066 176.117 -0.248 0.000 0.989 129 I CA -0.440 60.754 61.300 -0.177 0.000 1.188 129 I CB 1.393 39.272 38.000 -0.202 0.000 1.342 129 I HN 0.074 nan 8.210 nan 0.000 0.457 130 M N 7.217 126.749 119.600 -0.113 0.000 2.101 130 M HA 0.357 4.838 4.480 0.001 0.000 0.340 130 M C -1.199 175.149 176.300 0.080 0.000 1.057 130 M CA -1.115 54.115 55.300 -0.117 0.000 0.984 130 M CB 1.424 33.974 32.600 -0.083 0.000 1.560 130 M HN 0.410 nan 8.290 nan 0.000 0.435 131 L N 7.086 128.349 121.223 0.067 0.000 2.418 131 L HA 0.302 4.642 4.340 0.001 0.000 0.274 131 L C -0.833 175.958 176.870 -0.132 0.000 1.135 131 L CA 0.517 55.348 54.840 -0.015 0.000 0.870 131 L CB 0.147 42.229 42.059 0.038 0.000 1.154 131 L HN 0.613 nan 8.230 nan 0.000 0.462 132 I N 6.441 126.853 120.570 -0.263 0.000 2.421 132 I HA 0.110 4.281 4.170 0.001 0.000 0.291 132 I C 1.423 177.239 176.117 -0.501 0.000 1.089 132 I CA 0.237 61.311 61.300 -0.376 0.000 1.354 132 I CB 0.248 37.934 38.000 -0.524 0.000 1.413 132 I HN 0.728 nan 8.210 nan 0.000 0.513 133 R N 3.128 123.426 120.500 -0.336 0.000 2.161 133 R HA 0.043 4.384 4.340 0.001 0.000 0.213 133 R C 0.002 176.132 176.300 -0.285 0.000 1.055 133 R CA 0.813 56.779 56.100 -0.223 0.000 0.996 133 R CB 0.369 30.616 30.300 -0.089 0.000 0.901 133 R HN 0.707 nan 8.270 nan 0.000 0.456 134 D N -1.699 118.434 120.400 -0.445 0.000 2.764 134 D HA 0.109 4.750 4.640 0.001 0.000 0.293 134 D C -1.603 174.618 176.300 -0.131 0.000 1.287 134 D CA -0.477 53.385 54.000 -0.230 0.000 0.768 134 D CB 1.001 41.762 40.800 -0.064 0.000 1.288 134 D HN 0.283 nan 8.370 nan 0.000 0.426 135 H N -1.074 118.053 119.070 0.095 0.000 2.949 135 H HA 0.728 5.284 4.556 0.001 0.000 0.356 135 H C -0.872 174.495 175.328 0.065 0.000 1.212 135 H CA -1.015 55.103 56.048 0.117 0.000 1.136 135 H CB 1.570 31.476 29.762 0.239 0.000 1.869 135 H HN 0.246 nan 8.280 nan 0.000 0.556 136 I N 2.162 122.890 120.570 0.264 0.000 2.439 136 I HA 0.074 4.244 4.170 0.001 0.000 0.283 136 I C -0.455 175.624 176.117 -0.063 0.000 1.023 136 I CA -0.673 60.677 61.300 0.084 0.000 1.100 136 I CB 1.536 39.553 38.000 0.027 0.000 1.238 136 I HN 0.486 nan 8.210 nan 0.000 0.445 137 N N 6.405 124.990 118.700 -0.192 0.000 2.719 137 N HA 0.178 4.919 4.740 0.001 0.000 0.243 137 N C 0.660 175.896 175.510 -0.457 0.000 1.104 137 N CA -0.231 52.639 53.050 -0.300 0.000 0.981 137 N CB 0.672 39.001 38.487 -0.265 0.000 1.290 137 N HN 0.488 nan 8.380 nan 0.000 0.513 138 L N 4.517 125.577 121.223 -0.272 0.000 2.017 138 L HA 0.028 4.369 4.340 0.001 0.000 0.208 138 L C -0.570 176.261 176.870 -0.064 0.000 1.073 138 L CA 1.607 56.358 54.840 -0.149 0.000 0.745 138 L CB -1.368 40.679 42.059 -0.020 0.000 0.894 138 L HN 0.446 nan 8.230 nan 0.000 0.432 139 P HA -0.122 nan 4.420 nan 0.000 0.216 139 P C 1.641 178.931 177.300 -0.016 0.000 1.150 139 P CA 1.658 64.745 63.100 -0.021 0.000 0.837 139 P CB -0.209 31.477 31.700 -0.024 0.000 0.786 140 G N -1.278 107.474 108.800 -0.080 0.000 2.408 140 G HA2 -0.245 3.716 3.960 0.001 0.000 0.217 140 G HA3 -0.245 3.716 3.960 0.001 0.000 0.217 140 G C 1.170 176.112 174.900 0.069 0.000 1.150 140 G CA 0.247 45.319 45.100 -0.046 0.000 0.776 140 G HN 0.110 nan 8.290 nan 0.000 0.542 141 F N 1.960 121.927 119.950 0.028 0.000 2.202 141 F HA -0.067 4.460 4.527 0.001 0.000 0.301 141 F C 2.930 178.741 175.800 0.018 0.000 1.082 141 F CA 1.109 59.125 58.000 0.026 0.000 1.313 141 F CB -0.421 38.592 39.000 0.022 0.000 1.024 141 F HN 0.312 nan 8.300 nan 0.000 0.495 142 S N -1.682 114.139 115.700 0.202 0.000 2.540 142 S HA 0.466 4.937 4.470 0.001 0.000 0.218 142 S C 1.546 176.184 174.600 0.063 0.000 0.977 142 S CA 0.491 58.756 58.200 0.108 0.000 0.918 142 S CB 0.494 63.738 63.200 0.074 0.000 0.806 142 S HN 0.490 nan 8.310 nan 0.000 0.496 143 G N 0.628 109.467 108.800 0.065 0.000 2.624 143 G HA2 -0.122 3.838 3.960 0.001 0.000 0.190 143 G HA3 -0.122 3.838 3.960 0.001 0.000 0.190 143 G C -0.062 174.859 174.900 0.034 0.000 1.008 143 G CA -0.418 44.710 45.100 0.046 0.000 0.731 143 G HN 0.383 nan 8.290 nan 0.000 0.478 144 Q N 1.662 121.471 119.800 0.015 0.000 2.837 144 Q HA 0.282 4.623 4.340 0.001 0.000 0.235 144 Q C -0.536 175.472 176.000 0.013 0.000 1.348 144 Q CA 0.051 55.862 55.803 0.012 0.000 0.990 144 Q CB 0.289 29.021 28.738 -0.009 0.000 1.570 144 Q HN 0.495 nan 8.270 nan 0.000 0.575 145 N N 2.291 121.007 118.700 0.027 0.000 2.296 145 N HA 0.277 5.018 4.740 0.001 0.000 0.294 145 N C -2.173 173.350 175.510 0.021 0.000 1.033 145 N CA -1.910 51.147 53.050 0.013 0.000 0.839 145 N CB 2.191 40.690 38.487 0.021 0.000 1.395 145 N HN -0.006 nan 8.380 nan 0.000 0.479 146 P HA -0.004 nan 4.420 nan 0.000 0.233 146 P C 0.999 178.288 177.300 -0.019 0.000 1.167 146 P CA 0.357 63.468 63.100 0.018 0.000 0.770 146 P CB 0.601 32.294 31.700 -0.013 0.000 0.837 147 L N -0.846 120.335 121.223 -0.070 0.000 2.567 147 L HA 0.191 4.532 4.340 0.001 0.000 0.225 147 L C 1.468 178.290 176.870 -0.079 0.000 1.119 147 L CA -0.085 54.667 54.840 -0.145 0.000 0.871 147 L CB -1.288 40.631 42.059 -0.234 0.000 1.036 147 L HN -0.100 nan 8.230 nan 0.000 0.459 148 R N 0.610 121.100 120.500 -0.015 0.000 2.537 148 R HA 0.353 4.694 4.340 0.001 0.000 0.281 148 R C 0.362 176.660 176.300 -0.002 0.000 0.988 148 R CA 1.107 57.212 56.100 0.008 0.000 1.077 148 R CB -0.096 30.231 30.300 0.045 0.000 0.932 148 R HN 0.334 nan 8.270 nan 0.000 0.409 149 G N 4.192 112.984 108.800 -0.012 0.000 2.353 149 G HA2 -0.114 3.846 3.960 0.001 0.000 0.615 149 G HA3 -0.114 3.846 3.960 0.001 0.000 0.615 149 G C -2.744 172.140 174.900 -0.028 0.000 1.280 149 G CA -0.805 44.282 45.100 -0.022 0.000 1.000 149 G HN 0.599 nan 8.290 nan 0.000 0.516 150 P HA 0.279 nan 4.420 nan 0.000 0.268 150 P C -0.392 176.905 177.300 -0.005 0.000 1.205 150 P CA -0.168 62.923 63.100 -0.016 0.000 0.771 150 P CB 0.761 32.459 31.700 -0.004 0.000 0.858 151 N N 1.555 120.245 118.700 -0.018 0.000 2.499 151 N HA 0.089 4.830 4.740 0.001 0.000 0.281 151 N C -0.766 174.787 175.510 0.072 0.000 1.098 151 N CA -0.113 52.949 53.050 0.018 0.000 0.979 151 N CB 0.376 38.850 38.487 -0.022 0.000 1.121 151 N HN 0.245 nan 8.380 nan 0.000 0.466 152 D N 1.989 122.493 120.400 0.173 0.000 2.392 152 D HA 0.101 4.742 4.640 0.001 0.000 0.228 152 D C 0.365 176.725 176.300 0.100 0.000 1.074 152 D CA -0.266 53.817 54.000 0.139 0.000 0.838 152 D CB 1.225 42.170 40.800 0.241 0.000 1.067 152 D HN 0.606 nan 8.370 nan 0.000 0.511 153 E N 3.008 123.198 120.200 -0.017 0.000 2.268 153 E HA -0.092 4.259 4.350 0.001 0.000 0.195 153 E C 1.599 178.129 176.600 -0.115 0.000 0.995 153 E CA 0.946 57.314 56.400 -0.053 0.000 0.836 153 E CB 0.212 29.874 29.700 -0.063 0.000 0.763 153 E HN 0.400 nan 8.360 nan 0.000 0.491 154 R N -1.009 119.360 120.500 -0.219 0.000 2.170 154 R HA -0.161 4.180 4.340 0.001 0.000 0.242 154 R C 1.409 177.537 176.300 -0.286 0.000 1.145 154 R CA 1.397 57.295 56.100 -0.336 0.000 0.984 154 R CB -0.223 29.658 30.300 -0.699 0.000 0.869 154 R HN 0.249 nan 8.270 nan 0.000 0.455 155 F N -1.256 118.671 119.950 -0.038 0.000 2.343 155 F HA 0.297 4.824 4.527 0.001 0.000 0.286 155 F C 1.463 177.000 175.800 -0.438 0.000 1.057 155 F CA 0.851 58.759 58.000 -0.153 0.000 1.365 155 F CB 0.050 39.027 39.000 -0.039 0.000 1.114 155 F HN 0.066 nan 8.300 nan 0.000 0.545 156 G N -1.218 107.375 108.800 -0.345 0.000 2.427 156 G HA2 0.241 4.202 3.960 0.001 0.000 0.306 156 G HA3 0.241 4.202 3.960 0.001 0.000 0.306 156 G C -1.860 172.878 174.900 -0.269 0.000 1.280 156 G CA -0.858 43.874 45.100 -0.612 0.000 0.837 156 G HN -0.196 nan 8.290 nan 0.000 0.482 157 D N -0.242 120.066 120.400 -0.154 0.000 2.358 157 D HA 0.322 4.963 4.640 0.001 0.000 0.244 157 D C 1.400 177.755 176.300 0.090 0.000 1.163 157 D CA -0.590 53.414 54.000 0.007 0.000 0.945 157 D CB 1.216 42.034 40.800 0.030 0.000 1.152 157 D HN 0.254 nan 8.370 nan 0.000 0.451 158 R N 0.251 120.691 120.500 -0.100 0.000 2.073 158 R HA -0.053 4.288 4.340 0.001 0.000 0.234 158 R C 0.237 176.250 176.300 -0.478 0.000 1.134 158 R CA 1.048 56.902 56.100 -0.410 0.000 0.952 158 R CB -0.177 29.643 30.300 -0.801 0.000 0.850 158 R HN 0.366 nan 8.270 nan 0.000 0.433 159 F N 2.267 122.267 119.950 0.082 0.000 2.449 159 F HA 0.339 4.866 4.527 0.000 0.000 0.329 159 F C -1.836 174.007 175.800 0.072 0.000 1.245 159 F CA -2.616 55.423 58.000 0.066 0.000 1.193 159 F CB 0.659 39.688 39.000 0.048 0.000 1.425 159 F HN -0.071 nan 8.300 nan 0.000 0.544 160 P HA 0.250 nan 4.420 nan 0.000 0.271 160 P C -0.209 177.169 177.300 0.130 0.000 1.216 160 P CA -0.120 63.078 63.100 0.163 0.000 0.771 160 P CB 1.241 33.055 31.700 0.189 0.000 0.864 161 A N 4.113 126.990 122.820 0.094 0.000 2.462 161 A HA 0.281 4.602 4.320 0.001 0.000 0.243 161 A C 0.985 178.596 177.584 0.046 0.000 1.076 161 A CA 0.065 52.142 52.037 0.066 0.000 0.773 161 A CB -0.146 18.881 19.000 0.046 0.000 1.010 161 A HN 0.552 nan 8.150 nan 0.000 0.493 162 M N 2.257 121.879 119.600 0.037 0.000 2.300 162 M HA 0.024 4.505 4.480 0.001 0.000 0.313 162 M C 1.666 177.954 176.300 -0.020 0.000 0.988 162 M CA 0.755 56.058 55.300 0.004 0.000 1.012 162 M CB -0.421 32.194 32.600 0.026 0.000 1.586 162 M HN 0.934 nan 8.290 nan 0.000 0.562 163 S N 0.767 116.469 115.700 0.003 0.000 2.447 163 S HA -0.095 4.376 4.470 0.001 0.000 0.233 163 S C 0.834 175.437 174.600 0.006 0.000 1.006 163 S CA 1.274 59.477 58.200 0.005 0.000 0.957 163 S CB -0.515 62.695 63.200 0.015 0.000 0.773 163 S HN 0.503 nan 8.310 nan 0.000 0.507 164 D N 0.636 121.034 120.400 -0.003 0.000 2.643 164 D HA 0.540 5.180 4.640 0.001 0.000 0.244 164 D C 1.211 177.494 176.300 -0.029 0.000 1.257 164 D CA 0.143 54.143 54.000 -0.000 0.000 0.831 164 D CB 0.087 40.887 40.800 0.000 0.000 1.043 164 D HN 0.310 nan 8.370 nan 0.000 0.488 165 A N -0.059 122.721 122.820 -0.067 0.000 1.902 165 A HA -0.114 4.207 4.320 0.001 0.000 0.217 165 A C 0.313 177.666 177.584 -0.385 0.000 1.181 165 A CA 0.767 52.660 52.037 -0.240 0.000 0.623 165 A CB -0.729 18.058 19.000 -0.354 0.000 0.818 165 A HN 0.347 nan 8.150 nan 0.000 0.443 166 Y N 0.626 120.906 120.300 -0.033 0.000 2.434 166 Y HA 0.369 4.920 4.550 0.001 0.000 0.341 166 Y C -0.049 175.847 175.900 -0.007 0.000 0.965 166 Y CA -1.425 56.668 58.100 -0.012 0.000 1.205 166 Y CB 0.258 38.700 38.460 -0.030 0.000 1.121 166 Y HN 0.261 nan 8.280 nan 0.000 0.507 167 D N 2.650 123.099 120.400 0.081 0.000 2.586 167 D HA -0.090 4.550 4.640 0.001 0.000 0.234 167 D C 1.446 177.757 176.300 0.018 0.000 1.132 167 D CA 0.508 54.527 54.000 0.032 0.000 0.860 167 D CB 0.851 41.660 40.800 0.015 0.000 1.159 167 D HN 0.465 nan 8.370 nan 0.000 0.490 168 R N 2.364 122.869 120.500 0.009 0.000 2.081 168 R HA -0.120 4.221 4.340 0.001 0.000 0.235 168 R C 1.570 177.856 176.300 -0.023 0.000 1.131 168 R CA 1.560 57.661 56.100 0.002 0.000 0.960 168 R CB -0.321 29.982 30.300 0.005 0.000 0.856 168 R HN 0.551 nan 8.270 nan 0.000 0.436 169 T N 1.173 115.704 114.554 -0.039 0.000 2.737 169 T HA -0.115 4.236 4.350 0.001 0.000 0.265 169 T C 1.838 176.476 174.700 -0.104 0.000 1.038 169 T CA 1.195 63.262 62.100 -0.056 0.000 1.144 169 T CB -0.050 68.787 68.868 -0.052 0.000 0.866 169 T HN 0.103 nan 8.240 nan 0.000 0.434 170 M N 1.039 120.533 119.600 -0.178 0.000 2.213 170 M HA 0.039 4.520 4.480 0.001 0.000 0.263 170 M C 2.204 178.356 176.300 -0.247 0.000 1.062 170 M CA 1.283 56.365 55.300 -0.362 0.000 1.105 170 M CB -1.010 31.161 32.600 -0.714 0.000 1.385 170 M HN 0.214 nan 8.290 nan 0.000 0.417 171 R N -0.309 120.121 120.500 -0.116 0.000 2.092 171 R HA -0.117 4.223 4.340 0.001 0.000 0.231 171 R C 2.226 178.524 176.300 -0.003 0.000 1.119 171 R CA 1.085 57.162 56.100 -0.038 0.000 0.970 171 R CB -0.228 30.067 30.300 -0.007 0.000 0.864 171 R HN 0.558 nan 8.270 nan 0.000 0.440 172 Q N 0.153 119.944 119.800 -0.014 0.000 2.079 172 Q HA -0.111 4.230 4.340 0.001 0.000 0.200 172 Q C 2.063 178.080 176.000 0.027 0.000 0.974 172 Q CA 1.263 57.072 55.803 0.011 0.000 0.840 172 Q CB -0.017 28.722 28.738 0.002 0.000 0.898 172 Q HN 0.305 nan 8.270 nan 0.000 0.430 173 R N 0.022 120.518 120.500 -0.007 0.000 2.189 173 R HA -0.005 4.336 4.340 0.001 0.000 0.218 173 R C 2.087 178.434 176.300 0.078 0.000 1.074 173 R CA 0.872 56.978 56.100 0.010 0.000 0.991 173 R CB -0.113 30.156 30.300 -0.052 0.000 0.883 173 R HN 0.163 nan 8.270 nan 0.000 0.457 174 A N 0.993 123.871 122.820 0.096 0.000 1.930 174 A HA -0.018 4.303 4.320 0.001 0.000 0.215 174 A C 2.077 179.909 177.584 0.414 0.000 1.176 174 A CA 0.696 52.907 52.037 0.291 0.000 0.632 174 A CB -0.246 18.943 19.000 0.315 0.000 0.819 174 A HN 0.133 nan 8.150 nan 0.000 0.445 175 L N 0.373 121.737 121.223 0.235 0.000 2.056 175 L HA -0.166 4.175 4.340 0.001 0.000 0.207 175 L C 3.050 180.050 176.870 0.217 0.000 1.078 175 L CA 1.644 56.599 54.840 0.191 0.000 0.749 175 L CB -0.351 41.768 42.059 0.100 0.000 0.901 175 L HN 0.612 nan 8.230 nan 0.000 0.433 176 S N -1.705 114.100 115.700 0.176 0.000 2.377 176 S HA -0.146 4.325 4.470 0.001 0.000 0.223 176 S C 1.972 176.679 174.600 0.179 0.000 1.030 176 S CA 1.319 59.607 58.200 0.146 0.000 0.970 176 S CB -0.638 62.618 63.200 0.093 0.000 0.830 176 S HN 0.302 nan 8.310 nan 0.000 0.473 177 T N 1.213 115.904 114.554 0.227 0.000 2.759 177 T HA -0.114 4.237 4.350 0.001 0.000 0.269 177 T C 1.318 176.197 174.700 0.297 0.000 1.042 177 T CA 1.374 63.631 62.100 0.261 0.000 1.140 177 T CB -0.537 68.530 68.868 0.332 0.000 0.864 177 T HN 0.634 nan 8.240 nan 0.000 0.455 178 W N 2.451 123.841 121.300 0.149 0.000 2.381 178 W HA -0.100 4.561 4.660 0.002 0.000 0.301 178 W C 2.256 178.734 176.519 -0.068 0.000 1.205 178 W CA 1.342 58.631 57.345 -0.093 0.000 1.285 178 W CB -0.356 28.986 29.460 -0.195 0.000 1.133 178 W HN 0.186 nan 8.180 nan 0.000 0.521 179 K N 1.115 121.660 120.400 0.242 0.000 2.044 179 K HA -0.294 4.027 4.320 0.001 0.000 0.210 179 K C 2.234 178.838 176.600 0.006 0.000 1.049 179 K CA 2.688 59.054 56.287 0.131 0.000 0.927 179 K CB -0.805 31.773 32.500 0.130 0.000 0.713 179 K HN 0.372 nan 8.250 nan 0.000 0.443 180 Q N -0.630 119.176 119.800 0.010 0.000 2.444 180 Q HA -0.005 4.336 4.340 0.001 0.000 0.206 180 Q C 1.550 177.502 176.000 -0.080 0.000 0.948 180 Q CA 0.606 56.396 55.803 -0.022 0.000 0.946 180 Q CB -0.030 28.714 28.738 0.010 0.000 1.027 180 Q HN 0.357 nan 8.270 nan 0.000 0.513 181 M N 0.731 120.232 119.600 -0.166 0.000 2.492 181 M HA 0.103 4.584 4.480 0.001 0.000 0.262 181 M C 0.758 176.881 176.300 -0.296 0.000 1.090 181 M CA 0.899 56.036 55.300 -0.271 0.000 1.110 181 M CB 0.182 32.497 32.600 -0.476 0.000 1.407 181 M HN 0.457 nan 8.290 nan 0.000 0.470 182 G N 2.591 111.234 108.800 -0.261 0.000 2.363 182 G HA2 -0.190 3.771 3.960 0.001 0.000 0.286 182 G HA3 -0.190 3.771 3.960 0.001 0.000 0.286 182 G C -0.464 174.283 174.900 -0.255 0.000 0.975 182 G CA -0.127 44.856 45.100 -0.196 0.000 1.309 182 G HN 0.410 nan 8.290 nan 0.000 0.491 183 E N -0.388 119.591 120.200 -0.368 0.000 2.283 183 E HA 0.281 4.632 4.350 0.001 0.000 0.271 183 E C 1.198 177.737 176.600 -0.103 0.000 1.031 183 E CA -0.827 55.365 56.400 -0.347 0.000 0.868 183 E CB 1.257 30.534 29.700 -0.706 0.000 1.094 183 E HN 0.375 nan 8.360 nan 0.000 0.401 184 Q N 1.185 120.949 119.800 -0.061 0.000 2.170 184 Q HA -0.092 4.249 4.340 0.001 0.000 0.203 184 Q C 0.022 176.055 176.000 0.055 0.000 0.976 184 Q CA 1.482 57.283 55.803 -0.003 0.000 0.858 184 Q CB 0.374 29.107 28.738 -0.008 0.000 0.907 184 Q HN 0.119 nan 8.270 nan 0.000 0.433 185 R N 0.882 121.452 120.500 0.116 0.000 2.474 185 R HA 0.250 4.591 4.340 0.001 0.000 0.295 185 R C -0.660 175.816 176.300 0.293 0.000 0.980 185 R CA -0.641 55.555 56.100 0.161 0.000 0.934 185 R CB 1.258 31.636 30.300 0.131 0.000 1.101 185 R HN 0.089 nan 8.270 nan 0.000 0.469 186 E N 1.430 121.713 120.200 0.138 0.000 2.373 186 E HA 0.035 4.386 4.350 0.001 0.000 0.267 186 E C -0.787 175.670 176.600 -0.238 0.000 1.032 186 E CA -0.484 55.953 56.400 0.062 0.000 0.889 186 E CB 0.506 30.211 29.700 0.008 0.000 0.984 186 E HN 0.271 nan 8.360 nan 0.000 0.425 187 L N 5.003 125.840 121.223 -0.643 0.000 2.369 187 L HA 0.153 4.494 4.340 0.001 0.000 0.279 187 L C -0.511 176.090 176.870 -0.448 0.000 1.108 187 L CA 0.250 54.515 54.840 -0.958 0.000 0.852 187 L CB 0.398 41.668 42.059 -1.314 0.000 1.169 187 L HN 0.454 nan 8.230 nan 0.000 0.452 188 Q N 4.179 123.725 119.800 -0.423 0.000 2.312 188 Q HA 0.339 4.679 4.340 0.001 0.000 0.236 188 Q C -0.661 175.221 176.000 -0.196 0.000 0.965 188 Q CA -0.139 55.466 55.803 -0.330 0.000 0.894 188 Q CB 1.477 29.771 28.738 -0.740 0.000 1.225 188 Q HN 0.677 nan 8.270 nan 0.000 0.478 189 E N -0.689 119.490 120.200 -0.035 0.000 2.275 189 E HA 0.660 5.011 4.350 0.001 0.000 0.270 189 E C -1.059 175.610 176.600 0.115 0.000 0.882 189 E CA -0.490 55.919 56.400 0.015 0.000 0.758 189 E CB 1.537 31.237 29.700 -0.001 0.000 1.195 189 E HN 0.740 nan 8.360 nan 0.000 0.419 190 G N 1.348 110.201 108.800 0.089 0.000 2.490 190 G HA2 0.244 4.205 3.960 0.001 0.000 0.308 190 G HA3 0.244 4.205 3.960 0.001 0.000 0.308 190 G C -1.197 173.722 174.900 0.031 0.000 1.286 190 G CA -0.624 44.535 45.100 0.098 0.000 0.825 190 G HN 0.367 nan 8.290 nan 0.000 0.479 191 T N 0.635 115.212 114.554 0.038 0.000 2.767 191 T HA 0.459 4.810 4.350 0.001 0.000 0.288 191 T C -1.080 173.678 174.700 0.096 0.000 0.963 191 T CA 0.124 62.244 62.100 0.032 0.000 1.019 191 T CB 1.049 69.928 68.868 0.019 0.000 0.923 191 T HN 0.451 nan 8.240 nan 0.000 0.468 192 Y N 3.800 124.088 120.300 -0.020 0.000 2.326 192 Y HA 0.563 5.113 4.550 0.001 0.000 0.337 192 Y C -0.387 175.531 175.900 0.030 0.000 1.023 192 Y CA -0.781 57.325 58.100 0.010 0.000 1.143 192 Y CB 0.859 39.322 38.460 0.005 0.000 1.183 192 Y HN 0.434 nan 8.280 nan 0.000 0.485 193 V N 8.985 128.666 119.914 -0.387 0.000 2.398 193 V HA 0.366 4.487 4.120 0.001 0.000 0.286 193 V C -0.509 175.247 176.094 -0.562 0.000 1.026 193 V CA -0.834 61.278 62.300 -0.314 0.000 0.868 193 V CB 1.250 32.959 31.823 -0.191 0.000 0.982 193 V HN 0.961 nan 8.190 nan 0.000 0.443 194 M N 7.974 127.401 119.600 -0.288 0.000 2.144 194 M HA 0.545 5.026 4.480 0.001 0.000 0.356 194 M C -0.769 175.465 176.300 -0.111 0.000 1.217 194 M CA -0.413 54.784 55.300 -0.172 0.000 1.087 194 M CB 1.263 33.858 32.600 -0.009 0.000 1.609 194 M HN 0.702 nan 8.290 nan 0.000 0.467 195 V N 2.593 122.463 119.914 -0.073 0.000 2.919 195 V HA 0.758 4.879 4.120 0.001 0.000 0.316 195 V C 0.595 176.720 176.094 0.052 0.000 1.077 195 V CA -0.220 62.070 62.300 -0.018 0.000 0.977 195 V CB 1.029 32.834 31.823 -0.029 0.000 1.039 195 V HN 0.985 nan 8.190 nan 0.000 0.441 196 A N 2.115 124.973 122.820 0.064 0.000 1.930 196 A HA 0.469 4.789 4.320 0.001 0.000 0.217 196 A C 1.777 179.473 177.584 0.186 0.000 1.175 196 A CA 1.605 53.709 52.037 0.111 0.000 0.627 196 A CB -1.219 17.829 19.000 0.080 0.000 0.815 196 A HN 2.878 nan 8.150 nan 0.000 0.443 197 G N -1.192 107.689 108.800 0.134 0.000 2.741 197 G HA2 -0.155 3.805 3.960 0.001 0.000 0.222 197 G HA3 -0.155 3.805 3.960 0.001 0.000 0.222 197 G C -1.135 173.823 174.900 0.098 0.000 1.364 197 G CA 0.009 45.178 45.100 0.115 0.000 0.866 197 G HN 0.438 nan 8.290 nan 0.000 0.555 198 P HA 0.169 nan 4.420 nan 0.000 0.252 198 P C 1.017 178.254 177.300 -0.105 0.000 1.218 198 P CA 0.990 63.962 63.100 -0.214 0.000 0.807 198 P CB 0.063 31.564 31.700 -0.332 0.000 1.072 199 S N 0.111 115.799 115.700 -0.021 0.000 2.576 199 S HA 0.231 4.702 4.470 0.001 0.000 0.276 199 S C 0.151 174.876 174.600 0.209 0.000 1.339 199 S CA -0.543 57.667 58.200 0.017 0.000 1.039 199 S CB 0.004 63.210 63.200 0.010 0.000 0.902 199 S HN -0.173 nan 8.310 nan 0.000 0.516 200 F N 1.250 121.162 119.950 -0.062 0.000 2.399 200 F HA 0.337 4.865 4.527 0.001 0.000 0.313 200 F C 1.257 177.034 175.800 -0.038 0.000 1.202 200 F CA -1.016 56.953 58.000 -0.051 0.000 1.192 200 F CB 0.149 39.121 39.000 -0.048 0.000 1.256 200 F HN 0.522 nan 8.300 nan 0.000 0.558 201 Q N 0.393 120.240 119.800 0.079 0.000 2.327 201 Q HA 0.220 4.560 4.340 0.001 0.000 0.254 201 Q C 0.344 176.358 176.000 0.023 0.000 0.952 201 Q CA -0.319 55.492 55.803 0.012 0.000 0.884 201 Q CB 0.425 29.126 28.738 -0.062 0.000 1.224 201 Q HN 0.732 nan 8.270 nan 0.000 0.422 202 T N -2.811 111.753 114.554 0.017 0.000 2.754 202 T HA 0.219 4.570 4.350 0.001 0.000 0.286 202 T C 1.447 176.124 174.700 -0.038 0.000 0.997 202 T CA -0.655 61.453 62.100 0.013 0.000 0.982 202 T CB 0.416 69.307 68.868 0.039 0.000 1.027 202 T HN 0.236 nan 8.240 nan 0.000 0.529 203 V N 1.429 121.292 119.914 -0.085 0.000 2.343 203 V HA -0.119 4.002 4.120 0.001 0.000 0.247 203 V C 3.116 179.130 176.094 -0.134 0.000 1.051 203 V CA 2.254 64.422 62.300 -0.220 0.000 1.036 203 V CB -1.716 29.730 31.823 -0.628 0.000 0.654 203 V HN 1.066 nan 8.190 nan 0.000 0.451 204 A N -0.209 122.594 122.820 -0.029 0.000 1.902 204 A HA -0.234 4.087 4.320 0.001 0.000 0.217 204 A C 2.168 179.747 177.584 -0.008 0.000 1.181 204 A CA 1.862 53.908 52.037 0.015 0.000 0.623 204 A CB -0.437 18.606 19.000 0.071 0.000 0.818 204 A HN 0.632 nan 8.150 nan 0.000 0.443 205 E N -1.049 119.145 120.200 -0.011 0.000 2.106 205 E HA -0.160 4.190 4.350 0.001 0.000 0.192 205 E C 2.028 178.603 176.600 -0.043 0.000 0.984 205 E CA 0.992 57.381 56.400 -0.018 0.000 0.806 205 E CB -0.407 29.287 29.700 -0.010 0.000 0.750 205 E HN 0.711 nan 8.360 nan 0.000 0.458 206 C N 1.146 120.408 119.300 -0.063 0.000 2.425 206 C HA -0.056 4.405 4.460 0.001 0.000 0.277 206 C C 2.481 177.423 174.990 -0.079 0.000 1.280 206 C CA 0.715 59.682 59.018 -0.085 0.000 1.744 206 C CB -0.727 26.950 27.740 -0.105 0.000 1.989 206 C HN 0.306 nan 8.230 nan 0.000 0.491 207 R N 0.321 120.780 120.500 -0.069 0.000 2.119 207 R HA -0.054 4.286 4.340 0.001 0.000 0.222 207 R C 2.306 178.582 176.300 -0.039 0.000 1.088 207 R CA 1.545 57.611 56.100 -0.057 0.000 0.984 207 R CB -0.380 29.891 30.300 -0.048 0.000 0.884 207 R HN 0.669 nan 8.270 nan 0.000 0.447 208 V N -0.235 119.662 119.914 -0.029 0.000 2.358 208 V HA -0.155 3.966 4.120 0.001 0.000 0.246 208 V C 1.856 177.936 176.094 -0.022 0.000 1.047 208 V CA 1.446 63.736 62.300 -0.016 0.000 1.035 208 V CB -0.369 31.452 31.823 -0.003 0.000 0.658 208 V HN 0.059 nan 8.190 nan 0.000 0.452 209 L N 0.632 121.833 121.223 -0.037 0.000 2.042 209 L HA -0.167 4.173 4.340 0.001 0.000 0.210 209 L C 2.848 179.684 176.870 -0.058 0.000 1.076 209 L CA 2.299 57.109 54.840 -0.050 0.000 0.749 209 L CB -1.572 40.441 42.059 -0.077 0.000 0.893 209 L HN 0.476 nan 8.230 nan 0.000 0.432 210 Q N -0.831 118.928 119.800 -0.068 0.000 2.050 210 Q HA -0.232 4.109 4.340 0.001 0.000 0.202 210 Q C 2.257 178.226 176.000 -0.052 0.000 0.980 210 Q CA 1.542 57.300 55.803 -0.074 0.000 0.840 210 Q CB -0.154 28.534 28.738 -0.082 0.000 0.898 210 Q HN 0.426 nan 8.270 nan 0.000 0.424 211 K N 0.162 120.540 120.400 -0.037 0.000 2.103 211 K HA -0.155 4.166 4.320 0.001 0.000 0.207 211 K C 1.691 178.284 176.600 -0.012 0.000 1.048 211 K CA 0.894 57.168 56.287 -0.023 0.000 0.930 211 K CB -0.021 32.470 32.500 -0.015 0.000 0.716 211 K HN 0.050 nan 8.250 nan 0.000 0.444 212 L N -0.305 120.914 121.223 -0.006 0.000 2.456 212 L HA -0.016 4.325 4.340 0.001 0.000 0.224 212 L C 1.260 178.135 176.870 0.008 0.000 1.148 212 L CA 1.637 56.485 54.840 0.014 0.000 0.825 212 L CB -0.633 41.444 42.059 0.030 0.000 0.937 212 L HN 0.505 nan 8.230 nan 0.000 0.450 213 G N -1.772 107.018 108.800 -0.016 0.000 2.130 213 G HA2 -0.142 3.819 3.960 0.001 0.000 0.216 213 G HA3 -0.142 3.819 3.960 0.001 0.000 0.216 213 G C 0.411 175.291 174.900 -0.033 0.000 0.999 213 G CA 0.046 45.133 45.100 -0.023 0.000 0.686 213 G HN 0.667 nan 8.290 nan 0.000 0.515 214 A N -0.370 122.422 122.820 -0.048 0.000 2.316 214 A HA 0.698 5.019 4.320 0.001 0.000 0.284 214 A C 0.880 178.402 177.584 -0.104 0.000 1.115 214 A CA 0.325 52.326 52.037 -0.060 0.000 0.812 214 A CB 0.633 19.588 19.000 -0.075 0.000 1.064 214 A HN 0.143 nan 8.150 nan 0.000 0.489 215 D N 0.122 120.466 120.400 -0.094 0.000 2.422 215 D HA 0.353 4.994 4.640 0.001 0.000 0.218 215 D C 0.396 176.623 176.300 -0.120 0.000 1.047 215 D CA 1.274 55.155 54.000 -0.197 0.000 0.885 215 D CB 0.747 41.472 40.800 -0.124 0.000 1.035 215 D HN 0.683 nan 8.370 nan 0.000 0.502 216 A N 0.613 123.433 122.820 -0.001 0.000 2.549 216 A HA 0.564 4.885 4.320 0.001 0.000 0.297 216 A C -1.477 176.023 177.584 -0.140 0.000 1.061 216 A CA -0.575 51.483 52.037 0.034 0.000 0.690 216 A CB 2.338 21.477 19.000 0.231 0.000 1.287 216 A HN -0.069 nan 8.150 nan 0.000 0.402 217 V N 0.933 120.730 119.914 -0.195 0.000 2.680 217 V HA 0.960 5.080 4.120 0.001 0.000 0.309 217 V C 0.204 176.111 176.094 -0.312 0.000 1.052 217 V CA 0.731 62.813 62.300 -0.364 0.000 0.908 217 V CB 1.785 33.453 31.823 -0.259 0.000 1.001 217 V HN 1.974 nan 8.190 nan 0.000 0.431 218 G N 4.449 112.992 108.800 -0.429 0.000 2.682 218 G HA2 0.461 4.422 3.960 0.001 0.000 0.303 218 G HA3 0.461 4.422 3.960 0.001 0.000 0.303 218 G C -0.777 174.163 174.900 0.068 0.000 1.341 218 G CA -0.577 44.511 45.100 -0.021 0.000 0.784 218 G HN 0.679 nan 8.290 nan 0.000 0.497 219 M N 1.288 121.043 119.600 0.258 0.000 2.685 219 M HA 0.342 4.823 4.480 0.001 0.000 0.355 219 M C 0.333 176.853 176.300 0.367 0.000 1.197 219 M CA -0.297 55.186 55.300 0.306 0.000 0.947 219 M CB 0.695 33.546 32.600 0.419 0.000 1.346 219 M HN 0.575 nan 8.290 nan 0.000 0.516 220 S N -2.472 113.444 115.700 0.360 0.000 2.790 220 S HA 0.724 5.195 4.470 0.001 0.000 0.292 220 S C 0.384 175.081 174.600 0.161 0.000 1.197 220 S CA 0.215 58.558 58.200 0.238 0.000 0.851 220 S CB 2.182 65.522 63.200 0.234 0.000 1.217 220 S HN 0.246 nan 8.310 nan 0.000 0.526 221 T N -0.321 114.245 114.554 0.019 0.000 12.845 221 T HA -0.249 4.102 4.350 0.001 0.000 0.408 221 T C 1.284 175.954 174.700 -0.050 0.000 1.522 221 T CA 1.260 63.323 62.100 -0.062 0.000 2.486 221 T CB -2.060 66.667 68.868 -0.235 0.000 2.712 221 T HN 0.962 nan 8.240 nan 0.000 0.626 222 V N 2.977 122.870 119.914 -0.034 0.000 2.324 222 V HA -0.148 3.973 4.120 0.001 0.000 0.250 222 V C -0.386 175.624 176.094 -0.139 0.000 1.060 222 V CA 2.777 64.969 62.300 -0.179 0.000 1.042 222 V CB -1.440 30.204 31.823 -0.298 0.000 0.650 222 V HN 0.435 nan 8.190 nan 0.000 0.450 223 P HA -0.114 nan 4.420 nan 0.000 0.217 223 P C 1.518 178.778 177.300 -0.067 0.000 1.150 223 P CA 1.247 64.306 63.100 -0.069 0.000 0.832 223 P CB 0.035 31.704 31.700 -0.051 0.000 0.787 224 E N -0.815 119.345 120.200 -0.067 0.000 2.106 224 E HA -0.106 4.245 4.350 0.001 0.000 0.192 224 E C 1.980 178.544 176.600 -0.060 0.000 0.984 224 E CA 0.909 57.268 56.400 -0.069 0.000 0.806 224 E CB -0.966 28.697 29.700 -0.063 0.000 0.750 224 E HN -0.003 nan 8.360 nan 0.000 0.458 225 V N 0.886 120.770 119.914 -0.048 0.000 2.307 225 V HA -0.243 3.877 4.120 0.001 0.000 0.245 225 V C 2.155 178.228 176.094 -0.034 0.000 1.045 225 V CA 1.551 63.819 62.300 -0.053 0.000 1.024 225 V CB -0.397 31.425 31.823 -0.001 0.000 0.651 225 V HN 0.264 nan 8.190 nan 0.000 0.449 226 I N -0.314 120.258 120.570 0.002 0.000 2.208 226 I HA -0.220 3.951 4.170 0.001 0.000 0.245 226 I C 2.347 178.452 176.117 -0.019 0.000 1.097 226 I CA 1.302 62.609 61.300 0.013 0.000 1.363 226 I CB -0.372 37.632 38.000 0.006 0.000 1.051 226 I HN 0.140 nan 8.210 nan 0.000 0.413 227 V N 0.771 120.650 119.914 -0.058 0.000 2.427 227 V HA -0.241 3.880 4.120 0.001 0.000 0.248 227 V C 2.637 178.690 176.094 -0.069 0.000 1.051 227 V CA 1.806 64.052 62.300 -0.091 0.000 1.048 227 V CB -0.838 30.895 31.823 -0.149 0.000 0.666 227 V HN 0.482 nan 8.190 nan 0.000 0.456 228 A N -0.018 122.764 122.820 -0.063 0.000 1.877 228 A HA -0.173 4.147 4.320 0.001 0.000 0.216 228 A C 2.341 179.895 177.584 -0.050 0.000 1.186 228 A CA 1.345 53.350 52.037 -0.054 0.000 0.620 228 A CB -0.405 18.568 19.000 -0.045 0.000 0.822 228 A HN 0.386 nan 8.150 nan 0.000 0.443 229 R N -0.830 119.646 120.500 -0.040 0.000 2.115 229 R HA -0.104 4.236 4.340 0.001 0.000 0.230 229 R C 2.078 178.377 176.300 -0.002 0.000 1.111 229 R CA 1.356 57.437 56.100 -0.032 0.000 0.976 229 R CB -1.189 29.088 30.300 -0.038 0.000 0.870 229 R HN 0.845 nan 8.270 nan 0.000 0.445 230 H N -0.217 118.804 119.070 -0.081 0.000 2.353 230 H HA -0.136 4.420 4.556 0.001 0.000 0.298 230 H C 1.424 176.691 175.328 -0.102 0.000 1.103 230 H CA 1.768 57.768 56.048 -0.079 0.000 1.293 230 H CB 0.258 29.961 29.762 -0.098 0.000 1.372 230 H HN 0.137 nan 8.280 nan 0.000 0.501 231 C N -0.031 119.170 119.300 -0.166 0.000 2.456 231 C HA 0.115 4.575 4.460 0.001 0.000 0.279 231 C C 1.892 176.717 174.990 -0.274 0.000 1.427 231 C CA 0.963 59.776 59.018 -0.342 0.000 1.778 231 C CB -0.654 26.859 27.740 -0.379 0.000 1.842 231 C HN 0.920 nan 8.230 nan 0.000 0.531 232 G N -0.446 108.273 108.800 -0.135 0.000 2.159 232 G HA2 -0.183 3.778 3.960 0.001 0.000 0.227 232 G HA3 -0.183 3.778 3.960 0.001 0.000 0.227 232 G C -0.194 174.698 174.900 -0.014 0.000 0.986 232 G CA -0.301 44.762 45.100 -0.062 0.000 0.651 232 G HN 0.337 nan 8.290 nan 0.000 0.523 233 L N 0.937 122.152 121.223 -0.013 0.000 2.426 233 L HA 0.462 4.803 4.340 0.001 0.000 0.271 233 L C 1.347 178.220 176.870 0.004 0.000 1.169 233 L CA -0.239 54.613 54.840 0.020 0.000 0.836 233 L CB 0.705 42.780 42.059 0.027 0.000 1.112 233 L HN 0.328 nan 8.230 nan 0.000 0.465 234 R N 1.754 122.271 120.500 0.028 0.000 2.491 234 R HA 0.463 4.803 4.340 0.001 0.000 0.283 234 R C -1.361 174.970 176.300 0.052 0.000 1.072 234 R CA -0.230 55.894 56.100 0.040 0.000 1.048 234 R CB 0.571 30.913 30.300 0.069 0.000 0.983 234 R HN 0.454 nan 8.270 nan 0.000 0.450 235 V N 6.117 126.054 119.914 0.038 0.000 2.709 235 V HA 0.567 4.688 4.120 0.001 0.000 0.308 235 V C -0.729 175.469 176.094 0.174 0.000 1.062 235 V CA -0.654 61.649 62.300 0.005 0.000 0.901 235 V CB 1.474 33.183 31.823 -0.190 0.000 1.003 235 V HN 0.794 nan 8.190 nan 0.000 0.425 236 F N 1.408 121.320 119.950 -0.064 0.000 2.711 236 F HA 1.043 5.571 4.527 0.001 0.000 0.313 236 F C -0.072 175.651 175.800 -0.128 0.000 1.141 236 F CA -0.482 57.487 58.000 -0.052 0.000 0.941 236 F CB 1.958 40.892 39.000 -0.110 0.000 1.349 236 F HN 0.831 nan 8.300 nan 0.000 0.464 237 G N 0.252 108.868 108.800 -0.306 0.000 2.506 237 G HA2 0.610 4.571 3.960 0.001 0.000 0.292 237 G HA3 0.610 4.571 3.960 0.001 0.000 0.292 237 G C -2.604 171.834 174.900 -0.770 0.000 1.425 237 G CA -0.969 43.844 45.100 -0.479 0.000 0.788 237 G HN 0.656 nan 8.290 nan 0.000 0.490 238 F N -0.155 119.770 119.950 -0.040 0.000 2.591 238 F HA 0.682 5.210 4.527 0.002 0.000 0.309 238 F C 0.298 176.068 175.800 -0.049 0.000 1.098 238 F CA -0.800 57.187 58.000 -0.022 0.000 0.937 238 F CB 2.821 41.837 39.000 0.027 0.000 1.250 238 F HN 0.347 nan 8.300 nan 0.000 0.447 239 S N 2.477 118.267 115.700 0.150 0.000 2.437 239 S HA 0.541 5.012 4.470 0.001 0.000 0.305 239 S C -1.000 173.668 174.600 0.113 0.000 1.109 239 S CA -0.491 57.778 58.200 0.116 0.000 1.099 239 S CB 1.274 64.566 63.200 0.154 0.000 1.004 239 S HN 0.494 nan 8.310 nan 0.000 0.475 240 L N 5.228 126.512 121.223 0.101 0.000 2.281 240 L HA 0.413 4.754 4.340 0.001 0.000 0.285 240 L C -0.742 176.173 176.870 0.075 0.000 1.074 240 L CA -0.136 54.746 54.840 0.070 0.000 0.817 240 L CB 0.219 42.318 42.059 0.067 0.000 1.168 240 L HN 0.475 nan 8.230 nan 0.000 0.434 241 I N 5.466 126.067 120.570 0.051 0.000 2.363 241 I HA 0.123 4.293 4.170 0.001 0.000 0.292 241 I C 1.355 177.509 176.117 0.061 0.000 1.075 241 I CA 0.162 61.505 61.300 0.071 0.000 1.333 241 I CB 0.373 38.418 38.000 0.074 0.000 1.415 241 I HN 0.801 nan 8.210 nan 0.000 0.502 242 T N 1.287 115.879 114.554 0.065 0.000 3.039 242 T HA 0.109 4.459 4.350 0.001 0.000 0.250 242 T C 0.396 175.130 174.700 0.057 0.000 1.052 242 T CA -0.064 62.073 62.100 0.062 0.000 1.125 242 T CB 0.291 69.204 68.868 0.075 0.000 0.908 242 T HN 0.624 nan 8.240 nan 0.000 0.473 243 D N 0.270 120.696 120.400 0.043 0.000 2.570 243 D HA 0.324 4.964 4.640 0.001 0.000 0.244 243 D C -1.469 174.841 176.300 0.018 0.000 1.178 243 D CA -0.845 53.176 54.000 0.034 0.000 0.881 243 D CB 2.041 42.866 40.800 0.042 0.000 1.453 243 D HN 0.085 nan 8.370 nan 0.000 0.447 244 K N 0.638 121.048 120.400 0.016 0.000 2.211 244 K HA 0.423 4.744 4.320 0.001 0.000 0.275 244 K C -0.288 176.293 176.600 -0.031 0.000 1.024 244 K CA -0.863 55.425 56.287 0.000 0.000 0.887 244 K CB 2.152 34.659 32.500 0.011 0.000 1.084 244 K HN 0.220 nan 8.250 nan 0.000 0.463 245 V N 4.546 124.421 119.914 -0.065 0.000 2.572 245 V HA 0.020 4.141 4.120 0.001 0.000 0.291 245 V C 0.637 176.686 176.094 -0.075 0.000 1.039 245 V CA -0.567 61.678 62.300 -0.092 0.000 1.055 245 V CB 0.251 31.996 31.823 -0.130 0.000 0.969 245 V HN 0.596 nan 8.190 nan 0.000 0.482 246 I N 6.751 127.282 120.570 -0.065 0.000 2.581 246 I HA 0.037 4.208 4.170 0.001 0.000 0.285 246 I C 0.887 176.932 176.117 -0.120 0.000 1.129 246 I CA 0.594 61.849 61.300 -0.075 0.000 1.397 246 I CB 0.422 38.387 38.000 -0.058 0.000 1.399 246 I HN 0.848 nan 8.210 nan 0.000 0.537 247 M N 3.309 122.833 119.600 -0.127 0.000 2.346 247 M HA 0.322 4.803 4.480 0.001 0.000 0.280 247 M C -0.758 175.422 176.300 -0.201 0.000 1.075 247 M CA -0.268 54.939 55.300 -0.154 0.000 0.989 247 M CB 0.314 32.845 32.600 -0.114 0.000 1.447 247 M HN 0.474 nan 8.290 nan 0.000 0.511 248 D N -0.496 119.770 120.400 -0.223 0.000 2.652 248 D HA 0.230 4.870 4.640 0.001 0.000 0.285 248 D C -1.429 174.694 176.300 -0.296 0.000 1.173 248 D CA -0.653 53.190 54.000 -0.262 0.000 0.981 248 D CB 0.348 41.093 40.800 -0.091 0.000 1.440 248 D HN 0.152 nan 8.370 nan 0.000 0.485 249 Y N 0.375 120.674 120.300 -0.001 0.000 2.812 249 Y HA 0.295 4.846 4.550 0.001 0.000 0.354 249 Y C 0.220 176.121 175.900 0.002 0.000 1.276 249 Y CA -0.319 57.782 58.100 0.001 0.000 1.639 249 Y CB 0.074 38.534 38.460 0.000 0.000 1.741 249 Y HN 0.051 nan 8.280 nan 0.000 0.479 264 G N -0.025 108.790 108.800 0.025 0.000 2.430 264 G HA2 0.051 4.012 3.960 0.001 0.000 0.216 264 G HA3 0.051 4.012 3.960 0.001 0.000 0.216 264 G C 1.345 176.262 174.900 0.029 0.000 1.146 264 G CA 1.724 46.842 45.100 0.030 0.000 0.793 264 G HN 0.611 nan 8.290 nan 0.000 0.537 265 K N 0.542 120.957 120.400 0.024 0.000 2.097 265 K HA -0.028 4.293 4.320 0.001 0.000 0.206 265 K C 2.385 178.997 176.600 0.019 0.000 1.049 265 K CA 1.522 57.822 56.287 0.021 0.000 0.933 265 K CB -0.298 32.212 32.500 0.017 0.000 0.717 265 K HN 0.382 nan 8.250 nan 0.000 0.442 266 Q N -0.953 118.857 119.800 0.017 0.000 2.123 266 Q HA -0.000 4.340 4.340 0.001 0.000 0.199 266 Q C 1.755 177.766 176.000 0.017 0.000 0.966 266 Q CA 1.403 57.213 55.803 0.013 0.000 0.845 266 Q CB -0.149 28.595 28.738 0.009 0.000 0.907 266 Q HN 0.407 nan 8.270 nan 0.000 0.439 267 A N 0.150 122.984 122.820 0.023 0.000 1.968 267 A HA 0.013 4.334 4.320 0.001 0.000 0.217 267 A C 2.165 179.771 177.584 0.036 0.000 1.169 267 A CA 1.255 53.311 52.037 0.031 0.000 0.638 267 A CB -0.667 18.353 19.000 0.032 0.000 0.812 267 A HN 0.486 nan 8.150 nan 0.000 0.446 268 A N -0.877 121.963 122.820 0.034 0.000 1.930 268 A HA -0.157 4.164 4.320 0.001 0.000 0.217 268 A C 2.109 179.712 177.584 0.032 0.000 1.175 268 A CA 1.845 53.903 52.037 0.035 0.000 0.627 268 A CB -0.462 18.558 19.000 0.034 0.000 0.815 268 A HN 0.512 nan 8.150 nan 0.000 0.443 269 Q N -0.256 119.559 119.800 0.026 0.000 2.084 269 Q HA -0.162 4.179 4.340 0.001 0.000 0.202 269 Q C 2.085 178.101 176.000 0.026 0.000 0.978 269 Q CA 2.053 57.868 55.803 0.021 0.000 0.844 269 Q CB -0.204 28.542 28.738 0.013 0.000 0.898 269 Q HN 0.706 nan 8.270 nan 0.000 0.426 270 K N -0.185 120.231 120.400 0.027 0.000 2.097 270 K HA -0.147 4.174 4.320 0.001 0.000 0.206 270 K C 1.898 178.546 176.600 0.080 0.000 1.049 270 K CA 0.988 57.294 56.287 0.031 0.000 0.933 270 K CB -0.170 32.347 32.500 0.028 0.000 0.717 270 K HN 0.298 nan 8.250 nan 0.000 0.442 271 L N 0.928 122.195 121.223 0.073 0.000 2.044 271 L HA -0.157 4.184 4.340 0.001 0.000 0.205 271 L C 1.971 178.876 176.870 0.058 0.000 1.075 271 L CA 1.540 56.422 54.840 0.069 0.000 0.747 271 L CB -0.221 41.856 42.059 0.030 0.000 0.903 271 L HN 0.304 nan 8.230 nan 0.000 0.435 272 E N -0.316 119.909 120.200 0.042 0.000 2.085 272 E HA -0.337 4.014 4.350 0.001 0.000 0.194 272 E C 2.047 178.673 176.600 0.043 0.000 0.994 272 E CA 1.788 58.206 56.400 0.030 0.000 0.801 272 E CB -0.129 29.585 29.700 0.023 0.000 0.743 272 E HN 0.666 nan 8.360 nan 0.000 0.453 273 Q N 0.119 119.955 119.800 0.060 0.000 2.172 273 Q HA -0.169 4.172 4.340 0.001 0.000 0.200 273 Q C 2.039 178.120 176.000 0.135 0.000 0.964 273 Q CA 1.004 56.848 55.803 0.069 0.000 0.855 273 Q CB -0.312 28.450 28.738 0.041 0.000 0.918 273 Q HN 0.230 nan 8.270 nan 0.000 0.444 274 F N 1.761 121.693 119.950 -0.029 0.000 2.146 274 F HA -0.087 4.441 4.527 0.001 0.000 0.298 274 F C 1.986 177.782 175.800 -0.007 0.000 1.096 274 F CA 0.646 58.635 58.000 -0.018 0.000 1.275 274 F CB -0.426 38.568 39.000 -0.010 0.000 1.008 274 F HN -0.075 nan 8.300 nan 0.000 0.480 275 V N -0.266 119.603 119.914 -0.076 0.000 2.332 275 V HA -0.327 3.794 4.120 0.001 0.000 0.248 275 V C 2.485 178.570 176.094 -0.014 0.000 1.055 275 V CA 2.098 64.347 62.300 -0.085 0.000 1.038 275 V CB -1.125 30.680 31.823 -0.030 0.000 0.651 275 V HN 0.348 nan 8.190 nan 0.000 0.450 276 S N 0.018 115.729 115.700 0.017 0.000 2.348 276 S HA -0.159 4.312 4.470 0.001 0.000 0.221 276 S C 1.908 176.532 174.600 0.040 0.000 1.033 276 S CA 1.793 60.013 58.200 0.033 0.000 1.010 276 S CB -0.409 62.814 63.200 0.039 0.000 0.891 276 S HN 0.507 nan 8.310 nan 0.000 0.442 277 I N 1.371 121.972 120.570 0.051 0.000 2.208 277 I HA -0.186 3.985 4.170 0.001 0.000 0.245 277 I C 1.918 178.057 176.117 0.036 0.000 1.097 277 I CA 1.176 62.515 61.300 0.065 0.000 1.363 277 I CB -0.307 37.776 38.000 0.138 0.000 1.051 277 I HN 0.217 nan 8.210 nan 0.000 0.413 278 L N -0.236 120.971 121.223 -0.027 0.000 2.465 278 L HA -0.143 4.198 4.340 0.001 0.000 0.224 278 L C 2.407 179.305 176.870 0.047 0.000 1.145 278 L CA 0.215 55.036 54.840 -0.032 0.000 0.834 278 L CB -0.303 41.690 42.059 -0.111 0.000 0.944 278 L HN 0.299 nan 8.230 nan 0.000 0.451 279 M N -0.503 119.137 119.600 0.067 0.000 2.202 279 M HA -0.192 4.289 4.480 0.001 0.000 0.262 279 M C 2.509 178.846 176.300 0.060 0.000 1.063 279 M CA 1.726 57.076 55.300 0.084 0.000 1.097 279 M CB -1.159 31.486 32.600 0.076 0.000 1.382 279 M HN 0.313 nan 8.290 nan 0.000 0.413 280 A N -0.733 122.113 122.820 0.044 0.000 2.015 280 A HA -0.058 4.263 4.320 0.001 0.000 0.219 280 A C 2.336 179.930 177.584 0.018 0.000 1.163 280 A CA 1.662 53.718 52.037 0.033 0.000 0.646 280 A CB -0.529 18.490 19.000 0.031 0.000 0.806 280 A HN 0.484 nan 8.150 nan 0.000 0.448 281 S N -0.572 115.129 115.700 0.002 0.000 2.558 281 S HA 0.247 4.718 4.470 0.001 0.000 0.217 281 S C 0.535 175.103 174.600 -0.053 0.000 0.975 281 S CA -0.207 57.975 58.200 -0.030 0.000 0.912 281 S CB -0.252 62.913 63.200 -0.057 0.000 0.776 281 S HN 0.485 nan 8.310 nan 0.000 0.526 282 I N 3.272 123.830 120.570 -0.021 0.000 2.496 282 I HA 0.187 4.358 4.170 0.001 0.000 0.285 282 I C -2.292 173.829 176.117 0.006 0.000 1.080 282 I CA -2.351 58.944 61.300 -0.009 0.000 1.404 282 I CB 0.622 38.663 38.000 0.068 0.000 1.403 282 I HN -0.060 nan 8.210 nan 0.000 0.539 283 P HA 0.069 nan 4.420 nan 0.000 0.271 283 P C -0.589 176.726 177.300 0.025 0.000 1.233 283 P CA -0.358 62.747 63.100 0.009 0.000 0.789 283 P CB 0.393 32.095 31.700 0.004 0.000 0.951 284 L N 2.168 123.407 121.223 0.026 0.000 2.456 284 L HA 0.367 4.708 4.340 0.001 0.000 0.257 284 L C -1.520 175.370 176.870 0.033 0.000 1.162 284 L CA -1.553 53.307 54.840 0.033 0.000 0.808 284 L CB -1.207 40.870 42.059 0.030 0.000 1.136 284 L HN 0.361 nan 8.230 nan 0.000 0.466 285 P HA 0.000 nan 4.420 nan 0.000 0.216 285 P CA 0.000 63.121 63.100 0.036 0.000 0.800 285 P CB 0.000 31.724 31.700 0.040 0.000 0.726