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 2q6f_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGFKKLVSPS SAVEKCIVSV SYRGNNLNGL WLGDSIYCPR HVLGKFSGDQ DATA SEQUENCE WGDVLNLANN HEFEVVTQNG VTLNVVSRRL KGAVLILQTA VANAETPKYK DATA SEQUENCE FVKANCGDSF TIACSYGGTV IGLYPVTMRS NGTIRASFLA GACGSVGFNI DATA SEQUENCE EKGVVNFFYM HHLELPNALH TGTDLMGEFY GGYVDEEVAQ RVPPDNLVTN DATA SEQUENCE NIVAWLYAAI ISVXXXXXXX PKWLESTTVS IEDYNRWASD NGFTPFSTST DATA SEQUENCE AITKLSAITG VDVCKLLRTI MVKSAQWGSD PILGQYNFED ELTPESVFNQ DATA SEQUENCE V 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.441 174.600 -0.265 0.000 1.055 1 S CA 0.000 58.074 58.200 -0.211 0.000 1.107 1 S CB 0.000 63.018 63.200 -0.304 0.000 0.593 2 G N 1.548 110.143 108.800 -0.341 0.000 2.785 2 G HA2 0.064 4.025 3.960 0.002 0.000 0.686 2 G HA3 0.064 4.025 3.960 0.002 0.000 0.686 2 G C -1.072 173.546 174.900 -0.469 0.000 1.155 2 G CA -0.815 44.127 45.100 -0.263 0.000 0.760 2 G HN 0.451 nan 8.290 nan 0.000 0.624 3 F N 2.470 122.452 119.950 0.052 0.000 2.493 3 F HA 0.703 5.231 4.527 0.002 0.000 0.329 3 F C 0.611 176.454 175.800 0.072 0.000 1.126 3 F CA -0.731 57.310 58.000 0.068 0.000 0.937 3 F CB 2.330 41.391 39.000 0.101 0.000 1.146 3 F HN 0.294 nan 8.300 nan 0.000 0.442 4 K N 2.274 122.805 120.400 0.218 0.000 2.444 4 K HA 0.432 4.753 4.320 0.002 0.000 0.252 4 K C -1.089 175.584 176.600 0.122 0.000 0.993 4 K CA -1.090 55.279 56.287 0.137 0.000 0.847 4 K CB 2.556 35.100 32.500 0.073 0.000 1.340 4 K HN 0.510 nan 8.250 nan 0.000 0.446 5 K N 2.127 122.572 120.400 0.075 0.000 2.266 5 K HA 0.296 4.617 4.320 0.002 0.000 0.274 5 K C -0.204 176.411 176.600 0.026 0.000 1.090 5 K CA -0.495 55.818 56.287 0.043 0.000 0.925 5 K CB 0.298 32.801 32.500 0.006 0.000 1.225 5 K HN 0.229 nan 8.250 nan 0.000 0.458 6 L N 2.264 123.504 121.223 0.029 0.000 2.439 6 L HA 0.279 4.620 4.340 0.002 0.000 0.261 6 L C 0.127 176.990 176.870 -0.011 0.000 1.153 6 L CA -0.467 54.383 54.840 0.017 0.000 0.808 6 L CB 0.900 42.976 42.059 0.028 0.000 1.126 6 L HN 0.217 nan 8.230 nan 0.000 0.460 7 V N 0.299 120.205 119.914 -0.013 0.000 2.815 7 V HA 0.427 4.548 4.120 0.002 0.000 0.314 7 V C -0.055 176.023 176.094 -0.026 0.000 1.064 7 V CA -0.733 61.538 62.300 -0.048 0.000 0.952 7 V CB 2.077 33.882 31.823 -0.029 0.000 1.020 7 V HN 0.805 nan 8.190 nan 0.000 0.439 8 S N 4.528 120.184 115.700 -0.073 0.000 2.584 8 S HA 0.373 4.844 4.470 0.002 0.000 0.273 8 S C -2.249 172.437 174.600 0.144 0.000 1.311 8 S CA -0.681 57.540 58.200 0.035 0.000 1.034 8 S CB 0.858 64.083 63.200 0.042 0.000 0.939 8 S HN 0.694 nan 8.310 nan 0.000 0.513 9 P HA 0.087 nan 4.420 nan 0.000 0.269 9 P C 0.062 177.503 177.300 0.236 0.000 1.217 9 P CA -0.156 63.033 63.100 0.150 0.000 0.783 9 P CB 0.546 32.307 31.700 0.103 0.000 0.898 10 S N -1.555 114.257 115.700 0.188 0.000 2.578 10 S HA 0.025 4.496 4.470 0.002 0.000 0.231 10 S C 1.822 176.456 174.600 0.058 0.000 0.994 10 S CA 0.179 58.486 58.200 0.178 0.000 0.956 10 S CB -0.383 62.941 63.200 0.207 0.000 0.870 10 S HN 0.433 nan 8.310 nan 0.000 0.494 11 S N 2.603 118.335 115.700 0.052 0.000 2.368 11 S HA -0.175 4.296 4.470 0.002 0.000 0.226 11 S C 2.184 176.780 174.600 -0.007 0.000 1.044 11 S CA 1.734 59.949 58.200 0.026 0.000 1.062 11 S CB -0.916 62.301 63.200 0.028 0.000 0.931 11 S HN 0.844 nan 8.310 nan 0.000 0.440 12 A N 0.507 123.310 122.820 -0.029 0.000 1.902 12 A HA -0.028 4.293 4.320 0.002 0.000 0.217 12 A C 2.359 179.887 177.584 -0.093 0.000 1.181 12 A CA 1.910 53.912 52.037 -0.058 0.000 0.623 12 A CB -0.999 17.962 19.000 -0.066 0.000 0.818 12 A HN 0.485 nan 8.150 nan 0.000 0.443 13 V N 0.104 119.901 119.914 -0.195 0.000 2.427 13 V HA -0.241 3.880 4.120 0.002 0.000 0.248 13 V C 2.305 178.355 176.094 -0.072 0.000 1.051 13 V CA 2.070 64.237 62.300 -0.221 0.000 1.048 13 V CB -0.929 30.511 31.823 -0.639 0.000 0.666 13 V HN 0.623 nan 8.190 nan 0.000 0.456 14 E N 0.324 120.504 120.200 -0.034 0.000 2.130 14 E HA -0.258 4.093 4.350 0.002 0.000 0.196 14 E C 2.142 178.764 176.600 0.037 0.000 0.998 14 E CA 1.241 57.654 56.400 0.021 0.000 0.806 14 E CB -0.179 29.544 29.700 0.038 0.000 0.738 14 E HN 0.607 nan 8.360 nan 0.000 0.459 15 K N -0.208 120.205 120.400 0.021 0.000 2.362 15 K HA -0.042 4.279 4.320 0.002 0.000 0.200 15 K C 1.650 178.285 176.600 0.057 0.000 1.046 15 K CA 0.690 56.997 56.287 0.033 0.000 0.952 15 K CB 0.160 32.656 32.500 -0.008 0.000 0.753 15 K HN 0.205 nan 8.250 nan 0.000 0.466 16 C N 0.512 119.838 119.300 0.043 0.000 2.926 16 C HA 0.290 4.751 4.460 0.002 0.000 0.272 16 C C 0.722 175.788 174.990 0.126 0.000 1.249 16 C CA -0.819 58.242 59.018 0.072 0.000 1.691 16 C CB -0.605 27.125 27.740 -0.016 0.000 1.983 16 C HN 0.198 nan 8.230 nan 0.000 0.615 17 I N 2.072 122.698 120.570 0.093 0.000 2.441 17 I HA 0.367 4.538 4.170 0.002 0.000 0.287 17 I C 0.191 176.361 176.117 0.088 0.000 1.049 17 I CA 0.415 61.757 61.300 0.070 0.000 1.381 17 I CB 0.530 38.560 38.000 0.050 0.000 1.409 17 I HN 0.078 nan 8.210 nan 0.000 0.523 18 V N 1.904 121.847 119.914 0.048 0.000 3.102 18 V HA 0.675 4.796 4.120 0.002 0.000 0.312 18 V C -0.263 175.820 176.094 -0.020 0.000 1.135 18 V CA -0.786 61.516 62.300 0.002 0.000 1.022 18 V CB 1.802 33.579 31.823 -0.078 0.000 1.056 18 V HN 0.669 nan 8.190 nan 0.000 0.436 19 S N 1.140 116.824 115.700 -0.026 0.000 2.499 19 S HA 0.730 5.201 4.470 0.002 0.000 0.279 19 S C -0.627 173.960 174.600 -0.021 0.000 1.219 19 S CA -0.352 57.842 58.200 -0.011 0.000 1.062 19 S CB 0.825 64.029 63.200 0.006 0.000 0.978 19 S HN 1.067 nan 8.310 nan 0.000 0.489 20 V N 4.671 124.585 119.914 -0.000 0.000 2.483 20 V HA 0.572 4.693 4.120 0.002 0.000 0.297 20 V C -0.448 175.690 176.094 0.073 0.000 1.027 20 V CA -0.635 61.681 62.300 0.027 0.000 0.855 20 V CB 1.811 33.639 31.823 0.009 0.000 0.995 20 V HN 0.921 nan 8.190 nan 0.000 0.424 21 S N 3.735 119.496 115.700 0.101 0.000 2.526 21 S HA 0.800 5.271 4.470 0.002 0.000 0.293 21 S C -1.571 173.119 174.600 0.150 0.000 1.092 21 S CA -0.611 57.652 58.200 0.105 0.000 0.980 21 S CB 1.941 65.171 63.200 0.049 0.000 1.048 21 S HN 0.710 nan 8.310 nan 0.000 0.483 22 Y N 2.029 122.311 120.300 -0.030 0.000 2.362 22 Y HA 0.387 4.938 4.550 0.002 0.000 0.326 22 Y C 0.099 175.942 175.900 -0.095 0.000 1.083 22 Y CA -0.691 57.317 58.100 -0.154 0.000 1.073 22 Y CB 0.855 39.199 38.460 -0.193 0.000 1.211 22 Y HN 0.794 nan 8.280 nan 0.000 0.433 23 R N 4.473 124.574 120.500 -0.665 0.000 3.301 23 R HA -0.259 4.083 4.340 0.002 0.000 0.249 23 R C 1.026 177.214 176.300 -0.186 0.000 0.964 23 R CA 1.352 57.168 56.100 -0.473 0.000 0.653 23 R CB -1.750 28.173 30.300 -0.627 0.000 1.043 23 R HN 1.523 nan 8.270 nan 0.000 0.454 24 G N -0.960 107.772 108.800 -0.112 0.000 2.253 24 G HA2 -0.311 3.650 3.960 0.002 0.000 0.251 24 G HA3 -0.311 3.650 3.960 0.002 0.000 0.251 24 G C 0.011 174.916 174.900 0.008 0.000 0.998 24 G CA 0.184 45.259 45.100 -0.042 0.000 0.621 24 G HN 0.453 nan 8.290 nan 0.000 0.524 25 N N 1.488 120.213 118.700 0.041 0.000 2.422 25 N HA 0.424 5.165 4.740 0.002 0.000 0.264 25 N C -0.278 175.293 175.510 0.101 0.000 1.063 25 N CA 0.446 53.553 53.050 0.096 0.000 0.959 25 N CB 1.153 39.740 38.487 0.168 0.000 1.087 25 N HN 0.832 nan 8.380 nan 0.000 0.483 26 N N 1.527 120.280 118.700 0.088 0.000 2.258 26 N HA 0.652 5.393 4.740 0.002 0.000 0.299 26 N C -1.024 174.532 175.510 0.077 0.000 1.047 26 N CA -0.717 52.381 53.050 0.078 0.000 0.814 26 N CB 1.404 39.929 38.487 0.063 0.000 1.413 26 N HN 0.259 nan 8.380 nan 0.000 0.478 27 L N -1.008 120.247 121.223 0.053 0.000 2.630 27 L HA 0.680 5.021 4.340 0.002 0.000 0.249 27 L C -1.070 175.792 176.870 -0.014 0.000 1.130 27 L CA -1.039 53.813 54.840 0.020 0.000 0.987 27 L CB 0.393 42.453 42.059 0.000 0.000 1.575 27 L HN 0.465 nan 8.230 nan 0.000 0.386 28 N N -0.340 118.325 118.700 -0.058 0.000 2.456 28 N HA 0.703 5.444 4.740 0.002 0.000 0.296 28 N C -0.647 174.810 175.510 -0.088 0.000 1.102 28 N CA 0.001 53.014 53.050 -0.062 0.000 0.924 28 N CB 2.004 40.448 38.487 -0.071 0.000 1.186 28 N HN 0.980 nan 8.380 nan 0.000 0.492 29 G N 0.146 108.907 108.800 -0.065 0.000 2.630 29 G HA2 0.585 4.546 3.960 0.002 0.000 0.296 29 G HA3 0.585 4.546 3.960 0.002 0.000 0.296 29 G C -1.264 173.611 174.900 -0.041 0.000 1.285 29 G CA -0.533 44.525 45.100 -0.070 0.000 0.958 29 G HN 0.379 nan 8.290 nan 0.000 0.479 30 L N 0.847 122.054 121.223 -0.025 0.000 2.325 30 L HA 0.452 4.793 4.340 0.002 0.000 0.281 30 L C -1.408 175.542 176.870 0.134 0.000 1.004 30 L CA -0.909 53.903 54.840 -0.045 0.000 0.823 30 L CB 1.570 43.479 42.059 -0.250 0.000 1.236 30 L HN 0.637 nan 8.230 nan 0.000 0.415 31 W N 7.908 129.153 121.300 -0.092 0.000 2.278 31 W HA 0.550 5.210 4.660 0.001 0.000 0.317 31 W C -1.739 174.737 176.519 -0.070 0.000 1.030 31 W CA -1.049 56.263 57.345 -0.055 0.000 1.334 31 W CB 0.610 30.042 29.460 -0.047 0.000 1.215 31 W HN 0.228 nan 8.180 nan 0.000 0.405 32 L N 7.356 128.609 121.223 0.050 0.000 2.381 32 L HA 0.687 5.028 4.340 0.002 0.000 0.274 32 L C 1.087 177.924 176.870 -0.055 0.000 0.988 32 L CA -0.373 54.371 54.840 -0.161 0.000 0.824 32 L CB 1.561 43.424 42.059 -0.328 0.000 1.263 32 L HN 0.728 nan 8.230 nan 0.000 0.410 33 G N 2.911 111.624 108.800 -0.145 0.000 2.622 33 G HA2 -0.371 3.590 3.960 0.002 0.000 0.307 33 G HA3 -0.371 3.590 3.960 0.002 0.000 0.307 33 G C 0.244 175.149 174.900 0.008 0.000 1.226 33 G CA 0.661 45.728 45.100 -0.054 0.000 0.997 33 G HN 0.936 nan 8.290 nan 0.000 0.551 34 D N 0.374 120.831 120.400 0.095 0.000 2.525 34 D HA 0.468 5.109 4.640 0.002 0.000 0.229 34 D C 0.448 176.829 176.300 0.135 0.000 1.202 34 D CA 0.501 54.602 54.000 0.168 0.000 0.828 34 D CB 0.180 41.038 40.800 0.097 0.000 1.008 34 D HN 0.415 nan 8.370 nan 0.000 0.493 35 S N -0.218 115.568 115.700 0.144 0.000 2.536 35 S HA 0.657 5.128 4.470 0.002 0.000 0.298 35 S C -0.697 173.912 174.600 0.016 0.000 1.083 35 S CA -0.719 57.459 58.200 -0.036 0.000 0.995 35 S CB 1.553 64.642 63.200 -0.185 0.000 1.058 35 S HN 0.073 nan 8.310 nan 0.000 0.488 36 I N 2.555 122.994 120.570 -0.219 0.000 2.447 36 I HA 0.413 4.584 4.170 0.002 0.000 0.287 36 I C -1.393 174.526 176.117 -0.331 0.000 1.023 36 I CA -0.440 60.777 61.300 -0.139 0.000 1.083 36 I CB 0.991 38.888 38.000 -0.172 0.000 1.245 36 I HN 0.518 nan 8.210 nan 0.000 0.434 37 Y N 5.170 125.389 120.300 -0.135 0.000 2.360 37 Y HA 0.718 5.269 4.550 0.001 0.000 0.337 37 Y C 0.406 176.169 175.900 -0.228 0.000 1.039 37 Y CA -0.800 57.183 58.100 -0.195 0.000 1.109 37 Y CB 1.804 40.118 38.460 -0.242 0.000 1.201 37 Y HN 0.782 nan 8.280 nan 0.000 0.458 38 C N 1.300 120.525 119.300 -0.126 0.000 3.312 38 C HA 0.648 5.109 4.460 0.002 0.000 0.332 38 C C -3.151 171.644 174.990 -0.325 0.000 1.340 38 C CA -2.541 56.344 59.018 -0.222 0.000 1.265 38 C CB 1.618 29.245 27.740 -0.187 0.000 1.563 38 C HN 0.541 nan 8.230 nan 0.000 0.471 39 P HA 0.244 nan 4.420 nan 0.000 0.268 39 P C 0.735 177.722 177.300 -0.521 0.000 1.204 39 P CA 0.052 62.685 63.100 -0.778 0.000 0.768 39 P CB 0.472 31.322 31.700 -1.416 0.000 0.842 40 R N 4.154 124.411 120.500 -0.406 0.000 2.189 40 R HA -0.156 4.185 4.340 0.002 0.000 0.223 40 R C 1.605 177.794 176.300 -0.185 0.000 1.092 40 R CA 1.289 57.190 56.100 -0.331 0.000 0.989 40 R CB -1.023 28.974 30.300 -0.505 0.000 0.876 40 R HN 0.635 nan 8.270 nan 0.000 0.457 41 H N 0.007 118.995 119.070 -0.137 0.000 2.567 41 H HA 0.030 4.586 4.556 0.001 0.000 0.276 41 H C 1.542 176.999 175.328 0.215 0.000 1.016 41 H CA 0.614 56.778 56.048 0.193 0.000 1.186 41 H CB 0.067 29.945 29.762 0.194 0.000 1.351 41 H HN 0.162 nan 8.280 nan 0.000 0.605 42 V N 1.326 121.351 119.914 0.186 0.000 3.078 42 V HA -0.136 3.985 4.120 0.002 0.000 0.265 42 V C 2.032 178.330 176.094 0.339 0.000 1.122 42 V CA 0.834 63.272 62.300 0.231 0.000 1.141 42 V CB -0.510 31.380 31.823 0.112 0.000 0.735 42 V HN 0.459 nan 8.190 nan 0.000 0.498 43 L N 0.275 121.730 121.223 0.387 0.000 2.418 43 L HA 0.453 4.794 4.340 0.002 0.000 0.218 43 L C 1.109 178.335 176.870 0.593 0.000 1.125 43 L CA 0.783 55.886 54.840 0.438 0.000 0.835 43 L CB -0.343 41.991 42.059 0.458 0.000 0.953 43 L HN 0.556 nan 8.230 nan 0.000 0.454 44 G N -0.042 109.029 108.800 0.452 0.000 2.353 44 G HA2 -0.064 3.897 3.960 0.002 0.000 0.424 44 G HA3 -0.064 3.897 3.960 0.002 0.000 0.424 44 G C -1.177 173.614 174.900 -0.182 0.000 1.320 44 G CA -0.958 44.161 45.100 0.031 0.000 0.995 44 G HN -0.030 nan 8.290 nan 0.000 0.580 45 K N 0.857 120.935 120.400 -0.536 0.000 2.184 45 K HA 0.505 4.826 4.320 0.002 0.000 0.259 45 K C -0.590 175.569 176.600 -0.735 0.000 1.119 45 K CA 0.020 56.080 56.287 -0.379 0.000 0.991 45 K CB 0.218 32.582 32.500 -0.227 0.000 1.522 45 K HN 0.286 nan 8.250 nan 0.000 0.405 46 F N -0.199 119.473 119.950 -0.465 0.000 2.656 46 F HA 0.443 4.971 4.527 0.001 0.000 0.394 46 F C 0.823 176.321 175.800 -0.505 0.000 1.168 46 F CA -0.710 56.833 58.000 -0.762 0.000 1.135 46 F CB 1.412 39.566 39.000 -1.411 0.000 1.480 46 F HN 0.309 nan 8.300 nan 0.000 0.500 47 S N -1.302 114.232 115.700 -0.276 0.000 2.611 47 S HA 0.658 5.130 4.470 0.002 0.000 0.268 47 S C -0.260 174.355 174.600 0.025 0.000 1.156 47 S CA -0.593 57.629 58.200 0.036 0.000 0.817 47 S CB 0.970 64.210 63.200 0.067 0.000 1.122 47 S HN 1.648 nan 8.310 nan 0.000 0.466 48 G N 1.663 110.565 108.800 0.171 0.000 2.651 48 G HA2 -0.326 3.635 3.960 0.002 0.000 0.315 48 G HA3 -0.326 3.635 3.960 0.002 0.000 0.315 48 G C 0.187 175.188 174.900 0.168 0.000 1.258 48 G CA 1.055 46.238 45.100 0.139 0.000 1.002 48 G HN 0.856 nan 8.290 nan 0.000 0.551 49 D N 1.046 121.490 120.400 0.073 0.000 2.340 49 D HA 0.127 4.768 4.640 0.002 0.000 0.220 49 D C 2.606 178.900 176.300 -0.010 0.000 1.039 49 D CA 0.644 54.681 54.000 0.062 0.000 0.866 49 D CB 0.010 40.827 40.800 0.028 0.000 0.913 49 D HN 0.608 nan 8.370 nan 0.000 0.523 50 Q N -0.792 118.933 119.800 -0.125 0.000 2.135 50 Q HA -0.193 4.148 4.340 0.002 0.000 0.204 50 Q C 1.793 177.580 176.000 -0.354 0.000 0.981 50 Q CA 1.257 56.879 55.803 -0.302 0.000 0.856 50 Q CB -0.150 28.338 28.738 -0.416 0.000 0.902 50 Q HN 0.457 nan 8.270 nan 0.000 0.425 51 W N 0.444 121.691 121.300 -0.089 0.000 2.302 51 W HA -0.224 4.435 4.660 -0.001 0.000 0.320 51 W C 2.486 178.940 176.519 -0.109 0.000 1.241 51 W CA 1.072 58.369 57.345 -0.080 0.000 1.264 51 W CB -0.944 28.531 29.460 0.025 0.000 1.154 51 W HN 0.252 nan 8.180 nan 0.000 0.483 52 G N -0.109 108.783 108.800 0.153 0.000 2.440 52 G HA2 -0.277 3.684 3.960 0.002 0.000 0.218 52 G HA3 -0.277 3.684 3.960 0.002 0.000 0.218 52 G C 1.094 175.988 174.900 -0.010 0.000 1.154 52 G CA 1.589 46.725 45.100 0.060 0.000 0.767 52 G HN 0.158 nan 8.290 nan 0.000 0.552 53 D N 0.146 120.509 120.400 -0.060 0.000 2.117 53 D HA -0.071 4.570 4.640 0.002 0.000 0.198 53 D C 2.796 179.018 176.300 -0.129 0.000 0.982 53 D CA 0.648 54.592 54.000 -0.094 0.000 0.828 53 D CB -0.474 40.254 40.800 -0.120 0.000 0.967 53 D HN 0.198 nan 8.370 nan 0.000 0.464 54 V N 1.136 120.912 119.914 -0.230 0.000 2.295 54 V HA -0.213 3.908 4.120 0.002 0.000 0.246 54 V C 2.454 178.498 176.094 -0.083 0.000 1.049 54 V CA 1.095 63.237 62.300 -0.262 0.000 1.024 54 V CB -0.432 31.051 31.823 -0.566 0.000 0.648 54 V HN 0.144 nan 8.190 nan 0.000 0.447 55 L N 0.746 121.952 121.223 -0.029 0.000 2.083 55 L HA -0.104 4.237 4.340 0.002 0.000 0.209 55 L C 2.134 179.010 176.870 0.009 0.000 1.083 55 L CA 1.812 56.660 54.840 0.014 0.000 0.752 55 L CB -1.024 41.044 42.059 0.016 0.000 0.899 55 L HN 0.304 nan 8.230 nan 0.000 0.433 56 N N -0.320 118.374 118.700 -0.010 0.000 2.166 56 N HA -0.131 4.610 4.740 0.002 0.000 0.186 56 N C 1.752 177.263 175.510 0.002 0.000 1.019 56 N CA 1.488 54.534 53.050 -0.007 0.000 0.856 56 N CB -0.281 38.196 38.487 -0.016 0.000 0.993 56 N HN 0.393 nan 8.380 nan 0.000 0.426 57 L N 0.169 121.389 121.223 -0.004 0.000 2.554 57 L HA 0.171 4.512 4.340 0.002 0.000 0.226 57 L C 0.928 177.819 176.870 0.036 0.000 1.137 57 L CA -0.273 54.571 54.840 0.008 0.000 0.863 57 L CB -0.180 41.874 42.059 -0.009 0.000 0.985 57 L HN -0.002 nan 8.230 nan 0.000 0.451 58 A N 0.038 122.895 122.820 0.061 0.000 2.304 58 A HA 0.377 4.698 4.320 0.002 0.000 0.271 58 A C -0.104 177.530 177.584 0.082 0.000 1.091 58 A CA -0.406 51.696 52.037 0.108 0.000 0.812 58 A CB 0.278 19.360 19.000 0.138 0.000 1.056 58 A HN 0.182 nan 8.150 nan 0.000 0.489 59 N N 0.885 119.594 118.700 0.015 0.000 2.405 59 N HA 0.165 4.906 4.740 0.002 0.000 0.299 59 N C 0.101 175.605 175.510 -0.009 0.000 1.075 59 N CA -0.676 52.298 53.050 -0.126 0.000 0.884 59 N CB 1.462 39.624 38.487 -0.541 0.000 1.194 59 N HN 0.608 nan 8.380 nan 0.000 0.491 60 N N 0.809 119.547 118.700 0.063 0.000 2.205 60 N HA -0.168 4.573 4.740 0.002 0.000 0.186 60 N C 1.323 176.964 175.510 0.217 0.000 1.015 60 N CA 1.126 54.304 53.050 0.214 0.000 0.862 60 N CB -0.289 38.265 38.487 0.110 0.000 0.986 60 N HN 0.658 nan 8.380 nan 0.000 0.429 61 H N -0.176 118.988 119.070 0.156 0.000 2.555 61 H HA 0.170 4.727 4.556 0.002 0.000 0.269 61 H C 0.684 176.050 175.328 0.063 0.000 0.988 61 H CA 0.432 56.537 56.048 0.096 0.000 1.178 61 H CB -0.030 29.761 29.762 0.048 0.000 1.373 61 H HN 0.327 nan 8.280 nan 0.000 0.588 62 E N 0.751 120.871 120.200 -0.132 0.000 2.285 62 E HA 0.008 4.359 4.350 0.002 0.000 0.194 62 E C -0.375 176.127 176.600 -0.164 0.000 0.997 62 E CA 0.052 56.341 56.400 -0.185 0.000 0.845 62 E CB 0.080 29.607 29.700 -0.287 0.000 0.782 62 E HN 0.322 nan 8.360 nan 0.000 0.491 63 F N 2.253 122.290 119.950 0.144 0.000 2.444 63 F HA 0.119 4.647 4.527 0.001 0.000 0.360 63 F C 0.543 176.371 175.800 0.047 0.000 1.106 63 F CA -0.086 57.986 58.000 0.120 0.000 1.170 63 F CB 0.519 39.538 39.000 0.032 0.000 1.113 63 F HN -0.247 nan 8.300 nan 0.000 0.521 64 E N 3.318 123.610 120.200 0.154 0.000 2.046 64 E HA 0.351 4.702 4.350 0.002 0.000 0.279 64 E C -0.984 175.643 176.600 0.045 0.000 0.989 64 E CA -0.495 55.949 56.400 0.073 0.000 0.798 64 E CB 1.504 31.226 29.700 0.035 0.000 1.086 64 E HN 0.272 nan 8.360 nan 0.000 0.399 65 V N 4.263 124.174 119.914 -0.005 0.000 2.370 65 V HA 0.301 4.422 4.120 0.002 0.000 0.283 65 V C -0.126 175.894 176.094 -0.122 0.000 1.023 65 V CA -0.729 61.520 62.300 -0.084 0.000 0.857 65 V CB 1.528 33.251 31.823 -0.166 0.000 0.985 65 V HN 0.353 nan 8.190 nan 0.000 0.443 66 V N 3.695 123.544 119.914 -0.108 0.000 2.588 66 V HA 0.544 4.666 4.120 0.002 0.000 0.304 66 V C 0.423 176.455 176.094 -0.102 0.000 1.042 66 V CA -0.594 61.648 62.300 -0.097 0.000 0.877 66 V CB 2.199 33.998 31.823 -0.041 0.000 0.996 66 V HN 0.962 nan 8.190 nan 0.000 0.425 67 T N 1.048 115.538 114.554 -0.107 0.000 2.788 67 T HA 0.231 4.582 4.350 0.002 0.000 0.280 67 T C 0.757 175.468 174.700 0.018 0.000 0.984 67 T CA -0.282 61.794 62.100 -0.041 0.000 0.972 67 T CB 0.885 69.755 68.868 0.003 0.000 1.039 67 T HN 0.629 nan 8.240 nan 0.000 0.530 68 Q N -0.013 119.823 119.800 0.060 0.000 2.436 68 Q HA 0.021 4.362 4.340 0.002 0.000 0.209 68 Q C 1.631 177.662 176.000 0.053 0.000 0.965 68 Q CA 0.448 56.286 55.803 0.057 0.000 0.910 68 Q CB -0.063 28.717 28.738 0.071 0.000 0.980 68 Q HN 0.536 nan 8.270 nan 0.000 0.491 69 N N -0.499 118.236 118.700 0.058 0.000 2.422 69 N HA 0.003 4.744 4.740 0.002 0.000 0.181 69 N C 0.896 176.426 175.510 0.034 0.000 1.080 69 N CA 1.035 54.115 53.050 0.051 0.000 0.893 69 N CB 1.067 39.593 38.487 0.065 0.000 0.973 69 N HN 0.385 nan 8.380 nan 0.000 0.456 70 G N -0.049 108.764 108.800 0.023 0.000 2.159 70 G HA2 -0.240 3.721 3.960 0.002 0.000 0.227 70 G HA3 -0.240 3.721 3.960 0.002 0.000 0.227 70 G C -0.127 174.773 174.900 0.000 0.000 0.986 70 G CA -0.011 45.096 45.100 0.011 0.000 0.651 70 G HN 0.148 nan 8.290 nan 0.000 0.523 71 V N 1.693 121.604 119.914 -0.005 0.000 2.498 71 V HA 0.523 4.644 4.120 0.002 0.000 0.279 71 V C 0.917 176.974 176.094 -0.062 0.000 1.048 71 V CA 0.167 62.455 62.300 -0.019 0.000 0.967 71 V CB 1.455 33.278 31.823 0.001 0.000 0.988 71 V HN 0.276 nan 8.190 nan 0.000 0.473 72 T N 6.753 121.276 114.554 -0.052 0.000 2.780 72 T HA 0.445 4.796 4.350 0.002 0.000 0.294 72 T C -0.322 174.322 174.700 -0.093 0.000 0.949 72 T CA -0.245 61.814 62.100 -0.068 0.000 1.074 72 T CB 0.544 69.392 68.868 -0.033 0.000 0.910 72 T HN 0.225 nan 8.240 nan 0.000 0.501 73 L N 4.872 126.003 121.223 -0.154 0.000 2.264 73 L HA 0.328 4.669 4.340 0.002 0.000 0.287 73 L C 0.632 177.441 176.870 -0.102 0.000 1.039 73 L CA -0.304 54.428 54.840 -0.179 0.000 0.829 73 L CB 0.087 41.916 42.059 -0.384 0.000 1.211 73 L HN 0.593 nan 8.230 nan 0.000 0.427 74 N N 1.644 120.316 118.700 -0.047 0.000 2.458 74 N HA 0.193 4.934 4.740 0.002 0.000 0.258 74 N C -0.570 174.932 175.510 -0.013 0.000 1.219 74 N CA -0.313 52.734 53.050 -0.005 0.000 0.902 74 N CB 1.086 39.580 38.487 0.012 0.000 1.076 74 N HN 0.247 nan 8.380 nan 0.000 0.455 75 V N 2.726 122.649 119.914 0.015 0.000 2.465 75 V HA 0.066 4.187 4.120 0.002 0.000 0.279 75 V C 1.197 177.294 176.094 0.004 0.000 1.045 75 V CA -0.333 61.958 62.300 -0.014 0.000 0.938 75 V CB 1.385 33.204 31.823 -0.006 0.000 0.986 75 V HN 0.641 nan 8.190 nan 0.000 0.467 76 V N 1.502 121.403 119.914 -0.023 0.000 3.661 76 V HA 0.433 4.554 4.120 0.002 0.000 0.271 76 V C 0.534 176.612 176.094 -0.027 0.000 1.315 76 V CA 0.745 63.039 62.300 -0.009 0.000 1.072 76 V CB 0.165 31.986 31.823 -0.004 0.000 0.830 76 V HN 0.875 nan 8.190 nan 0.000 0.443 77 S N 0.836 116.496 115.700 -0.067 0.000 2.587 77 S HA 0.759 5.230 4.470 0.002 0.000 0.269 77 S C -0.966 173.537 174.600 -0.162 0.000 1.154 77 S CA -0.762 57.386 58.200 -0.086 0.000 0.824 77 S CB 2.378 65.535 63.200 -0.071 0.000 1.118 77 S HN 0.970 nan 8.310 nan 0.000 0.462 78 R N 0.499 120.897 120.500 -0.170 0.000 2.668 78 R HA 0.838 5.179 4.340 0.002 0.000 0.272 78 R C -1.157 175.034 176.300 -0.181 0.000 1.019 78 R CA -0.978 54.968 56.100 -0.256 0.000 0.894 78 R CB 1.735 31.816 30.300 -0.366 0.000 1.228 78 R HN 1.101 nan 8.270 nan 0.000 0.460 79 R N 2.014 122.398 120.500 -0.194 0.000 2.712 79 R HA 0.458 4.799 4.340 0.002 0.000 0.272 79 R C -1.609 174.610 176.300 -0.136 0.000 1.032 79 R CA -1.066 54.955 56.100 -0.131 0.000 0.874 79 R CB 1.324 31.564 30.300 -0.100 0.000 1.256 79 R HN 0.485 nan 8.270 nan 0.000 0.468 80 L N 1.206 122.375 121.223 -0.091 0.000 2.317 80 L HA 0.565 4.906 4.340 0.002 0.000 0.281 80 L C -0.405 176.425 176.870 -0.067 0.000 1.024 80 L CA -0.806 53.982 54.840 -0.087 0.000 0.810 80 L CB 1.839 43.866 42.059 -0.054 0.000 1.240 80 L HN 0.672 nan 8.230 nan 0.000 0.427 81 K N 2.442 122.797 120.400 -0.075 0.000 2.621 81 K HA 0.523 4.844 4.320 0.002 0.000 0.233 81 K C 0.256 176.812 176.600 -0.074 0.000 0.972 81 K CA 0.174 56.431 56.287 -0.049 0.000 0.988 81 K CB 1.143 33.633 32.500 -0.016 0.000 1.187 81 K HN 0.770 nan 8.250 nan 0.000 0.471 82 G N 2.685 111.445 108.800 -0.067 0.000 2.574 82 G HA2 -0.384 3.577 3.960 0.002 0.000 0.286 82 G HA3 -0.384 3.577 3.960 0.002 0.000 0.286 82 G C 0.444 175.267 174.900 -0.129 0.000 1.212 82 G CA 0.088 45.139 45.100 -0.081 0.000 0.979 82 G HN 0.787 nan 8.290 nan 0.000 0.557 83 A N -0.702 122.019 122.820 -0.166 0.000 2.411 83 A HA 0.639 4.960 4.320 0.002 0.000 0.251 83 A C 0.515 177.985 177.584 -0.190 0.000 1.317 83 A CA 1.104 53.008 52.037 -0.223 0.000 0.904 83 A CB 0.006 18.922 19.000 -0.139 0.000 0.993 83 A HN 1.432 nan 8.150 nan 0.000 0.504 84 V N 0.510 120.319 119.914 -0.176 0.000 2.513 84 V HA 0.390 4.511 4.120 0.002 0.000 0.299 84 V C -0.513 175.481 176.094 -0.167 0.000 1.035 84 V CA -0.739 61.468 62.300 -0.156 0.000 0.889 84 V CB 1.680 33.432 31.823 -0.117 0.000 0.988 84 V HN 0.437 nan 8.190 nan 0.000 0.440 85 L N 6.544 127.647 121.223 -0.200 0.000 2.289 85 L HA 0.628 4.969 4.340 0.002 0.000 0.285 85 L C -0.553 176.157 176.870 -0.266 0.000 1.049 85 L CA 0.327 55.031 54.840 -0.227 0.000 0.804 85 L CB 0.988 42.901 42.059 -0.243 0.000 1.195 85 L HN 0.530 nan 8.230 nan 0.000 0.428 86 I N 6.434 126.822 120.570 -0.303 0.000 2.382 86 I HA 0.349 4.520 4.170 0.002 0.000 0.286 86 I C -0.881 175.004 176.117 -0.387 0.000 1.002 86 I CA -0.442 60.608 61.300 -0.415 0.000 1.135 86 I CB 1.349 39.108 38.000 -0.403 0.000 1.288 86 I HN 0.443 nan 8.210 nan 0.000 0.448 87 L N 6.218 127.200 121.223 -0.401 0.000 2.307 87 L HA 0.487 4.829 4.340 0.002 0.000 0.284 87 L C -0.123 176.591 176.870 -0.261 0.000 1.023 87 L CA -0.505 54.120 54.840 -0.359 0.000 0.810 87 L CB 1.611 43.434 42.059 -0.393 0.000 1.231 87 L HN 0.602 nan 8.230 nan 0.000 0.423 88 Q N 2.282 121.965 119.800 -0.195 0.000 2.241 88 Q HA 0.446 4.787 4.340 0.002 0.000 0.254 88 Q C -0.688 175.265 176.000 -0.079 0.000 0.917 88 Q CA -0.531 55.203 55.803 -0.115 0.000 0.919 88 Q CB 1.841 30.528 28.738 -0.085 0.000 1.237 88 Q HN 0.753 nan 8.270 nan 0.000 0.434 89 T N -0.560 113.978 114.554 -0.026 0.000 2.950 89 T HA 0.641 4.992 4.350 0.002 0.000 0.288 89 T C 0.609 175.330 174.700 0.035 0.000 1.035 89 T CA -0.235 61.859 62.100 -0.010 0.000 1.028 89 T CB 1.614 70.470 68.868 -0.021 0.000 1.109 89 T HN 0.587 nan 8.240 nan 0.000 0.514 90 A N 0.966 123.805 122.820 0.031 0.000 2.016 90 A HA 0.380 4.702 4.320 0.002 0.000 0.217 90 A C 1.248 178.877 177.584 0.074 0.000 1.162 90 A CA 0.822 52.884 52.037 0.042 0.000 0.662 90 A CB -0.765 18.253 19.000 0.029 0.000 0.812 90 A HN 1.289 nan 8.150 nan 0.000 0.450 91 V N -2.764 117.216 119.914 0.109 0.000 2.427 91 V HA 0.802 4.923 4.120 0.002 0.000 0.286 91 V C 0.033 176.320 176.094 0.322 0.000 1.034 91 V CA -0.899 61.508 62.300 0.179 0.000 0.893 91 V CB 0.697 32.629 31.823 0.182 0.000 0.982 91 V HN 0.541 nan 8.190 nan 0.000 0.452 92 A N 3.677 126.638 122.820 0.235 0.000 2.295 92 A HA 0.590 4.911 4.320 0.002 0.000 0.318 92 A C 0.262 177.814 177.584 -0.053 0.000 1.134 92 A CA -0.705 51.426 52.037 0.157 0.000 0.827 92 A CB 0.700 19.718 19.000 0.029 0.000 1.136 92 A HN 0.975 nan 8.150 nan 0.000 0.493 93 N N 1.442 119.747 118.700 -0.658 0.000 2.399 93 N HA 0.259 5.000 4.740 0.002 0.000 0.259 93 N C 0.890 176.066 175.510 -0.557 0.000 1.160 93 N CA 0.467 52.717 53.050 -1.334 0.000 0.946 93 N CB 1.116 38.419 38.487 -1.974 0.000 1.156 93 N HN 0.590 nan 8.380 nan 0.000 0.489 94 A N 3.828 126.442 122.820 -0.343 0.000 2.121 94 A HA -0.045 4.276 4.320 0.002 0.000 0.218 94 A C 0.980 178.465 177.584 -0.165 0.000 1.154 94 A CA 0.955 52.887 52.037 -0.176 0.000 0.679 94 A CB -0.077 18.869 19.000 -0.090 0.000 0.795 94 A HN 0.796 nan 8.150 nan 0.000 0.458 95 E N 0.451 120.516 120.200 -0.224 0.000 2.411 95 E HA 0.103 4.454 4.350 0.002 0.000 0.204 95 E C -0.717 175.786 176.600 -0.161 0.000 1.059 95 E CA -0.281 56.027 56.400 -0.154 0.000 1.112 95 E CB 0.207 29.835 29.700 -0.119 0.000 1.168 95 E HN 0.271 nan 8.360 nan 0.000 0.445 96 T N 3.987 118.435 114.554 -0.178 0.000 2.834 96 T HA 0.148 4.499 4.350 0.002 0.000 0.298 96 T C -1.643 173.053 174.700 -0.006 0.000 0.966 96 T CA -0.984 61.047 62.100 -0.115 0.000 1.141 96 T CB 0.669 69.479 68.868 -0.097 0.000 0.905 96 T HN 0.172 nan 8.240 nan 0.000 0.535 97 P HA 0.351 nan 4.420 nan 0.000 0.280 97 P C -0.513 176.881 177.300 0.156 0.000 1.272 97 P CA -0.868 62.272 63.100 0.066 0.000 0.819 97 P CB 1.051 32.772 31.700 0.035 0.000 1.122 98 K N 0.705 121.140 120.400 0.058 0.000 2.412 98 K HA 0.185 4.506 4.320 0.002 0.000 0.281 98 K C -0.257 176.372 176.600 0.049 0.000 1.027 98 K CA 0.394 56.677 56.287 -0.007 0.000 0.989 98 K CB -0.044 32.423 32.500 -0.054 0.000 0.935 98 K HN 0.518 nan 8.250 nan 0.000 0.475 99 Y N -0.251 119.999 120.300 -0.084 0.000 2.728 99 Y HA 0.633 5.184 4.550 0.001 0.000 0.330 99 Y C -1.271 174.551 175.900 -0.129 0.000 1.234 99 Y CA -1.403 56.641 58.100 -0.095 0.000 1.070 99 Y CB 1.516 40.017 38.460 0.070 0.000 1.300 99 Y HN 0.374 nan 8.280 nan 0.000 0.467 100 K N 1.228 121.655 120.400 0.046 0.000 2.557 100 K HA 0.424 4.745 4.320 0.002 0.000 0.257 100 K C -2.307 174.412 176.600 0.197 0.000 0.933 100 K CA -0.558 55.687 56.287 -0.070 0.000 0.820 100 K CB 1.629 34.054 32.500 -0.125 0.000 1.330 100 K HN 0.788 nan 8.250 nan 0.000 0.432 101 F N 3.903 123.883 119.950 0.049 0.000 2.421 101 F HA 0.337 4.865 4.527 0.002 0.000 0.358 101 F C 0.044 175.798 175.800 -0.077 0.000 1.115 101 F CA -0.980 57.017 58.000 -0.004 0.000 1.160 101 F CB 1.364 40.357 39.000 -0.012 0.000 1.123 101 F HN 0.004 nan 8.300 nan 0.000 0.508 102 V N 3.252 123.173 119.914 0.013 0.000 2.769 102 V HA 0.316 4.437 4.120 0.002 0.000 0.312 102 V C -0.419 175.766 176.094 0.152 0.000 1.061 102 V CA -1.177 61.119 62.300 -0.007 0.000 0.931 102 V CB 2.190 33.900 31.823 -0.188 0.000 1.010 102 V HN 0.528 nan 8.190 nan 0.000 0.433 103 K N 3.057 123.595 120.400 0.230 0.000 2.227 103 K HA 0.713 5.034 4.320 0.002 0.000 0.280 103 K C -0.106 176.780 176.600 0.477 0.000 1.041 103 K CA 0.010 56.495 56.287 0.329 0.000 0.905 103 K CB 1.223 33.828 32.500 0.176 0.000 1.068 103 K HN 0.920 nan 8.250 nan 0.000 0.470 104 A N 4.499 127.685 122.820 0.610 0.000 2.401 104 A HA 0.275 4.596 4.320 0.002 0.000 0.259 104 A C -0.603 177.155 177.584 0.291 0.000 1.103 104 A CA -0.465 51.777 52.037 0.341 0.000 0.789 104 A CB -0.047 19.012 19.000 0.097 0.000 1.035 104 A HN 0.985 nan 8.150 nan 0.000 0.491 105 N N -0.001 118.805 118.700 0.177 0.000 2.482 105 N HA 0.347 5.088 4.740 0.002 0.000 0.279 105 N C -0.247 175.314 175.510 0.084 0.000 1.182 105 N CA -0.510 52.624 53.050 0.141 0.000 0.969 105 N CB 1.235 39.787 38.487 0.108 0.000 1.201 105 N HN 0.769 nan 8.380 nan 0.000 0.523 106 C N 1.260 120.606 119.300 0.077 0.000 2.523 106 C HA 0.282 4.743 4.460 0.002 0.000 0.406 106 C C 1.672 176.673 174.990 0.017 0.000 1.449 106 C CA 1.501 60.545 59.018 0.044 0.000 1.588 106 C CB -1.850 25.920 27.740 0.051 0.000 2.514 106 C HN 0.972 nan 8.230 nan 0.000 0.606 107 G N 4.676 113.468 108.800 -0.013 0.000 2.241 107 G HA2 -0.175 3.786 3.960 0.002 0.000 0.244 107 G HA3 -0.175 3.786 3.960 0.002 0.000 0.244 107 G C -0.205 174.665 174.900 -0.050 0.000 0.998 107 G CA 0.324 45.408 45.100 -0.026 0.000 0.621 107 G HN 0.787 nan 8.290 nan 0.000 0.519 108 D N 1.012 121.383 120.400 -0.048 0.000 2.424 108 D HA 0.497 5.138 4.640 0.002 0.000 0.244 108 D C 0.320 176.530 176.300 -0.151 0.000 1.134 108 D CA 0.901 54.855 54.000 -0.077 0.000 0.881 108 D CB 1.566 42.320 40.800 -0.076 0.000 1.191 108 D HN 0.239 nan 8.370 nan 0.000 0.445 109 S N 1.670 117.270 115.700 -0.166 0.000 2.472 109 S HA 0.759 5.230 4.470 0.002 0.000 0.303 109 S C -0.956 173.513 174.600 -0.218 0.000 1.099 109 S CA -0.720 57.322 58.200 -0.263 0.000 1.077 109 S CB 0.210 63.304 63.200 -0.177 0.000 1.031 109 S HN 0.347 nan 8.310 nan 0.000 0.487 110 F N 0.144 119.905 119.950 -0.315 0.000 2.754 110 F HA 0.706 5.233 4.527 0.001 0.000 0.320 110 F C -0.594 175.033 175.800 -0.288 0.000 1.156 110 F CA -1.048 56.761 58.000 -0.317 0.000 0.950 110 F CB 0.884 39.641 39.000 -0.406 0.000 1.388 110 F HN 0.299 nan 8.300 nan 0.000 0.485 111 T N 3.078 117.568 114.554 -0.108 0.000 2.795 111 T HA 0.526 4.877 4.350 0.002 0.000 0.282 111 T C -0.463 174.121 174.700 -0.193 0.000 0.980 111 T CA -0.332 61.568 62.100 -0.335 0.000 1.012 111 T CB 0.939 69.398 68.868 -0.681 0.000 0.936 111 T HN 0.355 nan 8.240 nan 0.000 0.457 112 I N 2.971 123.392 120.570 -0.247 0.000 2.331 112 I HA 0.392 4.563 4.170 0.002 0.000 0.292 112 I C 0.581 176.597 176.117 -0.169 0.000 0.998 112 I CA -0.956 60.243 61.300 -0.168 0.000 1.267 112 I CB 0.941 38.620 38.000 -0.535 0.000 1.386 112 I HN 0.693 nan 8.210 nan 0.000 0.476 113 A N 6.427 129.342 122.820 0.157 0.000 2.621 113 A HA 0.193 4.514 4.320 0.002 0.000 0.329 113 A C 0.196 177.849 177.584 0.115 0.000 1.458 113 A CA -0.361 51.786 52.037 0.182 0.000 1.052 113 A CB -0.203 18.989 19.000 0.319 0.000 1.142 113 A HN 0.803 nan 8.150 nan 0.000 0.523 114 C N 3.430 122.750 119.300 0.032 0.000 2.663 114 C HA 0.459 4.920 4.460 0.002 0.000 0.398 114 C C 0.657 175.689 174.990 0.069 0.000 1.356 114 C CA 0.243 59.337 59.018 0.127 0.000 1.629 114 C CB -1.864 25.983 27.740 0.178 0.000 2.402 114 C HN 0.753 nan 8.230 nan 0.000 0.598 115 S N 4.698 120.351 115.700 -0.078 0.000 2.536 115 S HA 0.743 5.214 4.470 0.002 0.000 0.298 115 S C -1.471 172.887 174.600 -0.404 0.000 1.083 115 S CA -0.302 57.830 58.200 -0.114 0.000 0.995 115 S CB 1.295 64.476 63.200 -0.031 0.000 1.058 115 S HN 0.708 nan 8.310 nan 0.000 0.488 116 Y N -0.165 120.192 120.300 0.094 0.000 2.421 116 Y HA 0.532 5.083 4.550 0.002 0.000 0.339 116 Y C 0.903 176.840 175.900 0.060 0.000 0.996 116 Y CA -0.385 57.763 58.100 0.080 0.000 1.046 116 Y CB 1.870 40.381 38.460 0.084 0.000 1.226 116 Y HN 0.963 nan 8.280 nan 0.000 0.445 117 G N 1.437 110.347 108.800 0.182 0.000 2.258 117 G HA2 -0.022 3.939 3.960 0.002 0.000 0.274 117 G HA3 -0.022 3.939 3.960 0.002 0.000 0.274 117 G C 1.045 175.992 174.900 0.079 0.000 1.021 117 G CA 0.914 46.084 45.100 0.117 0.000 0.798 117 G HN 1.993 nan 8.290 nan 0.000 0.507 118 G N -2.975 105.862 108.800 0.061 0.000 2.157 118 G HA2 -0.003 3.958 3.960 0.002 0.000 0.248 118 G HA3 -0.003 3.958 3.960 0.002 0.000 0.248 118 G C 0.216 175.153 174.900 0.061 0.000 0.979 118 G CA 0.787 45.913 45.100 0.044 0.000 0.650 118 G HN 1.661 nan 8.290 nan 0.000 0.529 119 T N 0.382 114.987 114.554 0.085 0.000 2.841 119 T HA 0.544 4.895 4.350 0.002 0.000 0.283 119 T C 0.177 174.944 174.700 0.111 0.000 1.000 119 T CA -0.435 61.722 62.100 0.096 0.000 0.977 119 T CB 2.583 71.513 68.868 0.103 0.000 0.979 119 T HN 0.463 nan 8.240 nan 0.000 0.446 120 V N 4.848 124.823 119.914 0.102 0.000 2.427 120 V HA 0.105 4.226 4.120 0.002 0.000 0.268 120 V C 1.278 177.452 176.094 0.133 0.000 1.046 120 V CA -0.108 62.259 62.300 0.113 0.000 0.970 120 V CB -0.047 31.839 31.823 0.106 0.000 1.001 120 V HN 0.878 nan 8.190 nan 0.000 0.476 121 I N 2.356 123.030 120.570 0.173 0.000 3.427 121 I HA 0.645 4.816 4.170 0.002 0.000 0.288 121 I C 0.894 177.103 176.117 0.154 0.000 1.249 121 I CA 0.594 62.001 61.300 0.179 0.000 1.421 121 I CB -0.242 37.912 38.000 0.255 0.000 1.086 121 I HN 0.572 nan 8.210 nan 0.000 0.448 122 G N 0.451 109.341 108.800 0.151 0.000 2.506 122 G HA2 0.650 4.611 3.960 0.002 0.000 0.292 122 G HA3 0.650 4.611 3.960 0.002 0.000 0.292 122 G C -1.946 173.008 174.900 0.089 0.000 1.425 122 G CA -0.830 44.349 45.100 0.132 0.000 0.788 122 G HN 0.137 nan 8.290 nan 0.000 0.490 123 L N -0.313 120.953 121.223 0.071 0.000 2.376 123 L HA 0.860 5.201 4.340 0.002 0.000 0.258 123 L C -0.963 175.912 176.870 0.007 0.000 1.013 123 L CA -1.174 53.640 54.840 -0.044 0.000 0.822 123 L CB 2.567 44.636 42.059 0.016 0.000 1.388 123 L HN 0.862 nan 8.230 nan 0.000 0.413 124 Y N -0.268 120.000 120.300 -0.052 0.000 2.641 124 Y HA 0.710 5.261 4.550 0.001 0.000 0.333 124 Y C -3.224 172.585 175.900 -0.152 0.000 1.174 124 Y CA -2.503 55.536 58.100 -0.102 0.000 1.057 124 Y CB 0.769 39.151 38.460 -0.130 0.000 1.322 124 Y HN 0.245 nan 8.280 nan 0.000 0.457 125 P HA 0.538 nan 4.420 nan 0.000 0.284 125 P C -0.931 176.295 177.300 -0.123 0.000 1.258 125 P CA -0.360 62.681 63.100 -0.098 0.000 0.824 125 P CB 2.601 34.246 31.700 -0.091 0.000 1.038 126 V N -1.993 117.708 119.914 -0.356 0.000 3.188 126 V HA 0.779 4.900 4.120 0.002 0.000 0.305 126 V C -0.888 174.824 176.094 -0.637 0.000 1.232 126 V CA -0.679 61.347 62.300 -0.456 0.000 1.043 126 V CB 1.720 33.215 31.823 -0.547 0.000 1.068 126 V HN 0.510 nan 8.190 nan 0.000 0.439 127 T N 3.125 117.378 114.554 -0.501 0.000 2.881 127 T HA 0.542 4.893 4.350 0.002 0.000 0.290 127 T C -0.509 173.985 174.700 -0.344 0.000 1.000 127 T CA -0.268 61.585 62.100 -0.412 0.000 0.978 127 T CB 1.392 70.119 68.868 -0.234 0.000 0.997 127 T HN 1.035 nan 8.240 nan 0.000 0.443 128 M N 4.843 124.281 119.600 -0.270 0.000 2.307 128 M HA 0.250 4.731 4.480 0.002 0.000 0.346 128 M C 0.117 176.370 176.300 -0.079 0.000 1.552 128 M CA -0.197 55.015 55.300 -0.147 0.000 1.116 128 M CB -0.089 32.470 32.600 -0.068 0.000 1.889 128 M HN 0.324 nan 8.290 nan 0.000 0.460 129 R N 2.659 123.129 120.500 -0.049 0.000 2.577 129 R HA 0.262 4.603 4.340 0.002 0.000 0.269 129 R C 1.383 177.703 176.300 0.034 0.000 1.084 129 R CA 0.446 56.538 56.100 -0.014 0.000 1.163 129 R CB -0.403 29.891 30.300 -0.009 0.000 1.100 129 R HN 0.909 nan 8.270 nan 0.000 0.547 130 S N 0.489 116.207 115.700 0.030 0.000 2.419 130 S HA -0.189 4.282 4.470 0.002 0.000 0.235 130 S C 0.993 175.639 174.600 0.076 0.000 1.019 130 S CA 1.387 59.616 58.200 0.048 0.000 0.982 130 S CB -0.317 62.898 63.200 0.027 0.000 0.789 130 S HN 0.709 nan 8.310 nan 0.000 0.490 131 N N 1.001 119.759 118.700 0.096 0.000 2.322 131 N HA 0.300 5.041 4.740 0.002 0.000 0.194 131 N C 1.081 176.751 175.510 0.266 0.000 1.126 131 N CA 0.416 53.556 53.050 0.149 0.000 0.845 131 N CB -0.434 38.146 38.487 0.155 0.000 0.976 131 N HN 0.595 nan 8.380 nan 0.000 0.475 132 G N -0.677 108.275 108.800 0.252 0.000 2.137 132 G HA2 -0.271 3.690 3.960 0.002 0.000 0.237 132 G HA3 -0.271 3.690 3.960 0.002 0.000 0.237 132 G C 0.063 175.224 174.900 0.435 0.000 1.002 132 G CA 0.667 45.997 45.100 0.383 0.000 0.702 132 G HN 0.850 nan 8.290 nan 0.000 0.515 133 T N -1.714 112.992 114.554 0.254 0.000 2.910 133 T HA 0.849 5.200 4.350 0.002 0.000 0.287 133 T C -0.050 174.691 174.700 0.068 0.000 1.050 133 T CA -0.435 61.772 62.100 0.178 0.000 1.011 133 T CB 2.761 71.681 68.868 0.088 0.000 1.195 133 T HN 1.335 nan 8.240 nan 0.000 0.540 134 I N -1.694 118.914 120.570 0.063 0.000 2.769 134 I HA 0.599 4.770 4.170 0.002 0.000 0.298 134 I C -1.027 175.110 176.117 0.033 0.000 1.128 134 I CA -1.439 59.835 61.300 -0.045 0.000 1.031 134 I CB 2.049 39.934 38.000 -0.192 0.000 1.235 134 I HN 0.720 nan 8.210 nan 0.000 0.423 135 R N 3.347 123.825 120.500 -0.038 0.000 2.287 135 R HA 0.745 5.086 4.340 0.002 0.000 0.327 135 R C 0.033 176.300 176.300 -0.055 0.000 1.109 135 R CA -0.112 55.982 56.100 -0.010 0.000 1.013 135 R CB 1.209 31.463 30.300 -0.077 0.000 1.126 135 R HN 0.899 nan 8.270 nan 0.000 0.503 136 A N 1.385 124.236 122.820 0.052 0.000 3.184 136 A HA 0.700 5.021 4.320 0.002 0.000 0.206 136 A C -0.613 176.629 177.584 -0.570 0.000 1.262 136 A CA -0.571 51.250 52.037 -0.359 0.000 0.891 136 A CB 1.646 20.307 19.000 -0.565 0.000 1.526 136 A HN 0.398 nan 8.150 nan 0.000 0.508 137 S N -0.430 114.680 115.700 -0.983 0.000 2.571 137 S HA 0.649 5.120 4.470 0.002 0.000 0.238 137 S C -1.979 172.248 174.600 -0.622 0.000 1.153 137 S CA -0.388 57.421 58.200 -0.651 0.000 1.141 137 S CB -0.425 62.392 63.200 -0.639 0.000 1.133 137 S HN 0.429 nan 8.310 nan 0.000 0.464 138 F N 3.239 123.067 119.950 -0.203 0.000 2.565 138 F HA 0.671 5.199 4.527 0.002 0.000 0.313 138 F C -0.083 175.808 175.800 0.151 0.000 1.091 138 F CA -0.838 57.124 58.000 -0.065 0.000 0.915 138 F CB 1.668 40.468 39.000 -0.333 0.000 1.208 138 F HN 0.336 nan 8.300 nan 0.000 0.453 139 L N 1.253 122.778 121.223 0.503 0.000 2.235 139 L HA 0.828 5.169 4.340 0.002 0.000 0.260 139 L C -0.003 177.107 176.870 0.400 0.000 1.025 139 L CA -1.695 53.378 54.840 0.388 0.000 0.836 139 L CB 1.474 43.712 42.059 0.299 0.000 1.395 139 L HN 0.710 nan 8.230 nan 0.000 0.443 140 A N 0.046 123.033 122.820 0.279 0.000 2.567 140 A HA 0.394 4.715 4.320 0.002 0.000 0.240 140 A C 1.042 178.815 177.584 0.316 0.000 1.053 140 A CA 0.957 53.132 52.037 0.230 0.000 0.755 140 A CB -0.593 18.495 19.000 0.147 0.000 0.978 140 A HN 1.149 nan 8.150 nan 0.000 0.507 141 G N 0.668 109.620 108.800 0.253 0.000 2.195 141 G HA2 0.060 4.021 3.960 0.002 0.000 0.224 141 G HA3 0.060 4.021 3.960 0.002 0.000 0.224 141 G C 0.916 175.892 174.900 0.127 0.000 0.990 141 G CA 0.747 46.008 45.100 0.268 0.000 0.639 141 G HN 2.034 nan 8.290 nan 0.000 0.514 142 A N -0.449 122.384 122.820 0.023 0.000 2.275 142 A HA 0.526 4.847 4.320 0.002 0.000 0.212 142 A C 1.433 178.885 177.584 -0.220 0.000 1.201 142 A CA 0.944 52.790 52.037 -0.318 0.000 0.843 142 A CB -0.258 18.589 19.000 -0.254 0.000 0.873 142 A HN 0.917 nan 8.150 nan 0.000 0.492 143 C N -0.236 119.025 119.300 -0.064 0.000 2.634 143 C HA 0.428 4.889 4.460 0.002 0.000 0.417 143 C C 1.931 176.801 174.990 -0.201 0.000 1.334 143 C CA 1.282 60.237 59.018 -0.104 0.000 1.829 143 C CB -0.357 27.403 27.740 0.033 0.000 2.665 143 C HN 1.209 nan 8.230 nan 0.000 0.614 144 G N 2.936 111.559 108.800 -0.296 0.000 2.217 144 G HA2 -0.215 3.746 3.960 0.002 0.000 0.246 144 G HA3 -0.215 3.746 3.960 0.002 0.000 0.246 144 G C 0.289 175.090 174.900 -0.164 0.000 0.990 144 G CA 0.249 45.188 45.100 -0.267 0.000 0.627 144 G HN 0.782 nan 8.290 nan 0.000 0.522 145 S N 0.439 116.053 115.700 -0.142 0.000 2.549 145 S HA 0.451 4.922 4.470 0.002 0.000 0.286 145 S C 0.787 175.456 174.600 0.115 0.000 1.314 145 S CA 0.238 58.425 58.200 -0.022 0.000 1.062 145 S CB 1.461 64.645 63.200 -0.027 0.000 0.865 145 S HN 1.555 nan 8.310 nan 0.000 0.498 146 V N 1.180 121.212 119.914 0.197 0.000 2.834 146 V HA 0.987 5.108 4.120 0.002 0.000 0.313 146 V C 0.471 176.884 176.094 0.530 0.000 1.060 146 V CA -0.831 61.660 62.300 0.319 0.000 0.989 146 V CB 1.351 33.317 31.823 0.238 0.000 1.041 146 V HN 0.803 nan 8.190 nan 0.000 0.459 147 G N 2.460 111.617 108.800 0.595 0.000 2.415 147 G HA2 0.810 4.771 3.960 0.002 0.000 0.327 147 G HA3 0.810 4.771 3.960 0.002 0.000 0.327 147 G C -1.208 173.998 174.900 0.510 0.000 1.182 147 G CA -0.534 44.908 45.100 0.569 0.000 0.924 147 G HN 1.513 nan 8.290 nan 0.000 0.470 148 F N 0.723 120.891 119.950 0.364 0.000 2.877 148 F HA 0.774 5.302 4.527 0.001 0.000 0.319 148 F C -1.206 174.794 175.800 0.333 0.000 1.174 148 F CA -1.381 56.785 58.000 0.277 0.000 0.903 148 F CB 1.616 40.615 39.000 -0.000 0.000 1.357 148 F HN 0.670 nan 8.300 nan 0.000 0.472 149 N N 0.138 119.051 118.700 0.355 0.000 3.020 149 N HA 0.587 5.328 4.740 0.002 0.000 0.248 149 N C -2.188 173.494 175.510 0.287 0.000 1.480 149 N CA -0.723 52.454 53.050 0.213 0.000 0.874 149 N CB 1.952 40.613 38.487 0.290 0.000 1.433 149 N HN 0.847 nan 8.380 nan 0.000 0.530 150 I N -0.083 120.605 120.570 0.196 0.000 2.478 150 I HA 0.334 4.505 4.170 0.002 0.000 0.287 150 I C -0.892 175.285 176.117 0.099 0.000 1.042 150 I CA -0.419 60.961 61.300 0.134 0.000 1.067 150 I CB 1.879 39.962 38.000 0.139 0.000 1.233 150 I HN 0.420 nan 8.210 nan 0.000 0.431 151 E N 6.164 126.407 120.200 0.072 0.000 2.246 151 E HA 0.366 4.717 4.350 0.002 0.000 0.266 151 E C -1.010 175.613 176.600 0.038 0.000 0.880 151 E CA -0.973 55.466 56.400 0.065 0.000 0.762 151 E CB 1.918 31.667 29.700 0.081 0.000 1.180 151 E HN 0.387 nan 8.360 nan 0.000 0.416 152 K N 1.345 121.767 120.400 0.036 0.000 3.148 152 K HA -0.264 4.057 4.320 0.002 0.000 0.267 152 K C 0.635 177.241 176.600 0.010 0.000 0.996 152 K CA 0.588 56.889 56.287 0.022 0.000 0.737 152 K CB -1.573 30.938 32.500 0.017 0.000 1.308 152 K HN 1.098 nan 8.250 nan 0.000 0.470 153 G N -1.475 107.334 108.800 0.014 0.000 2.166 153 G HA2 -0.319 3.642 3.960 0.002 0.000 0.260 153 G HA3 -0.319 3.642 3.960 0.002 0.000 0.260 153 G C 0.115 175.009 174.900 -0.009 0.000 0.986 153 G CA 0.268 45.370 45.100 0.004 0.000 0.683 153 G HN 0.318 nan 8.290 nan 0.000 0.527 154 V N 0.202 120.108 119.914 -0.013 0.000 2.555 154 V HA 0.604 4.725 4.120 0.002 0.000 0.302 154 V C 0.469 176.533 176.094 -0.051 0.000 1.038 154 V CA -0.950 61.328 62.300 -0.037 0.000 0.887 154 V CB 2.155 33.947 31.823 -0.053 0.000 0.991 154 V HN 0.201 nan 8.190 nan 0.000 0.434 155 V N 4.592 124.450 119.914 -0.093 0.000 2.368 155 V HA 0.314 4.435 4.120 0.002 0.000 0.266 155 V C 0.123 176.005 176.094 -0.354 0.000 1.045 155 V CA -0.609 61.549 62.300 -0.236 0.000 0.899 155 V CB 0.869 32.443 31.823 -0.415 0.000 1.006 155 V HN 0.818 nan 8.190 nan 0.000 0.470 156 N N 4.607 123.124 118.700 -0.305 0.000 2.419 156 N HA 0.404 5.145 4.740 0.002 0.000 0.264 156 N C -0.877 174.276 175.510 -0.595 0.000 1.031 156 N CA -0.168 52.618 53.050 -0.439 0.000 0.951 156 N CB 1.269 39.445 38.487 -0.517 0.000 1.101 156 N HN 0.402 nan 8.380 nan 0.000 0.488 157 F N 2.015 121.844 119.950 -0.201 0.000 2.391 157 F HA 0.331 4.859 4.527 0.001 0.000 0.359 157 F C 0.945 176.553 175.800 -0.321 0.000 1.122 157 F CA -0.716 57.209 58.000 -0.124 0.000 1.120 157 F CB 0.462 39.456 39.000 -0.010 0.000 1.142 157 F HN 0.443 nan 8.300 nan 0.000 0.483 158 F N 1.404 121.372 119.950 0.030 0.000 2.653 158 F HA 0.194 4.722 4.527 0.001 0.000 0.288 158 F C -0.070 175.738 175.800 0.013 0.000 1.121 158 F CA -0.352 57.572 58.000 -0.128 0.000 1.384 158 F CB 0.206 38.807 39.000 -0.665 0.000 1.115 158 F HN 0.330 nan 8.300 nan 0.000 0.599 159 Y N 0.312 120.627 120.300 0.025 0.000 2.571 159 Y HA 0.595 5.146 4.550 0.001 0.000 0.341 159 Y C -1.398 174.563 175.900 0.103 0.000 1.076 159 Y CA -1.954 56.217 58.100 0.119 0.000 1.029 159 Y CB 1.808 40.338 38.460 0.116 0.000 1.308 159 Y HN -0.139 nan 8.280 nan 0.000 0.461 160 M N 5.166 124.485 119.600 -0.468 0.000 2.213 160 M HA 0.324 4.805 4.480 0.002 0.000 0.286 160 M C -2.045 173.841 176.300 -0.691 0.000 1.008 160 M CA -0.694 54.363 55.300 -0.405 0.000 0.937 160 M CB 1.028 33.448 32.600 -0.301 0.000 1.600 160 M HN 0.932 nan 8.290 nan 0.000 0.450 161 H N 3.276 122.030 119.070 -0.526 0.000 2.803 161 H HA 0.277 4.834 4.556 0.002 0.000 0.330 161 H C -0.230 174.959 175.328 -0.231 0.000 1.057 161 H CA 1.146 56.971 56.048 -0.371 0.000 1.458 161 H CB 0.584 30.049 29.762 -0.495 0.000 1.470 161 H HN 0.734 nan 8.280 nan 0.000 0.560 162 H N 3.735 122.323 119.070 -0.803 0.000 2.545 162 H HA 0.157 4.714 4.556 0.003 0.000 0.251 162 H C -0.376 174.803 175.328 -0.250 0.000 0.934 162 H CA 0.610 56.457 56.048 -0.336 0.000 1.116 162 H CB 0.949 30.677 29.762 -0.056 0.000 1.439 162 H HN 0.457 nan 8.280 nan 0.000 0.445 163 L N -1.207 119.910 121.223 -0.176 0.000 2.720 163 L HA 0.519 4.860 4.340 0.002 0.000 0.261 163 L C -1.046 175.991 176.870 0.278 0.000 1.046 163 L CA -1.039 53.842 54.840 0.068 0.000 0.886 163 L CB 2.718 44.861 42.059 0.140 0.000 1.493 163 L HN -0.134 nan 8.230 nan 0.000 0.407 164 E N 0.901 121.246 120.200 0.242 0.000 2.158 164 E HA 0.691 5.042 4.350 0.002 0.000 0.271 164 E C -1.512 175.100 176.600 0.020 0.000 0.911 164 E CA -0.682 55.827 56.400 0.181 0.000 0.767 164 E CB 1.485 31.314 29.700 0.214 0.000 1.120 164 E HN 0.702 nan 8.360 nan 0.000 0.405 165 L N 4.807 125.985 121.223 -0.075 0.000 2.358 165 L HA 0.521 4.862 4.340 0.002 0.000 0.268 165 L C -2.112 174.701 176.870 -0.094 0.000 1.032 165 L CA -2.401 52.379 54.840 -0.100 0.000 0.805 165 L CB 1.254 43.206 42.059 -0.178 0.000 1.253 165 L HN 0.494 nan 8.230 nan 0.000 0.452 166 P HA -0.012 nan 4.420 nan 0.000 0.267 166 P C -0.643 176.616 177.300 -0.067 0.000 1.201 166 P CA 0.269 63.339 63.100 -0.051 0.000 0.775 166 P CB 0.198 31.879 31.700 -0.032 0.000 0.854 167 N N 0.790 119.455 118.700 -0.059 0.000 2.815 167 N HA -0.203 4.538 4.740 0.002 0.000 0.248 167 N C -0.021 175.434 175.510 -0.091 0.000 1.110 167 N CA 1.108 54.120 53.050 -0.063 0.000 0.699 167 N CB -1.994 36.460 38.487 -0.054 0.000 1.040 167 N HN 0.745 nan 8.380 nan 0.000 0.555 168 A N -1.108 121.644 122.820 -0.113 0.000 2.687 168 A HA -0.237 4.084 4.320 0.002 0.000 0.299 168 A C 0.252 177.656 177.584 -0.301 0.000 1.497 168 A CA 1.238 53.171 52.037 -0.174 0.000 0.751 168 A CB -1.766 17.189 19.000 -0.076 0.000 1.048 168 A HN 0.442 nan 8.150 nan 0.000 0.464 169 L N -0.460 120.563 121.223 -0.333 0.000 2.325 169 L HA 0.708 5.049 4.340 0.002 0.000 0.278 169 L C 0.335 176.968 176.870 -0.394 0.000 1.023 169 L CA -0.797 53.879 54.840 -0.273 0.000 0.811 169 L CB 1.633 43.609 42.059 -0.138 0.000 1.249 169 L HN 0.556 nan 8.230 nan 0.000 0.431 170 H N -0.062 119.102 119.070 0.158 0.000 2.622 170 H HA 0.681 5.238 4.556 0.002 0.000 0.363 170 H C -0.568 174.995 175.328 0.391 0.000 1.151 170 H CA -0.423 55.844 56.048 0.364 0.000 1.184 170 H CB 2.400 32.463 29.762 0.502 0.000 1.643 170 H HN 0.467 nan 8.280 nan 0.000 0.531 171 T N 0.510 115.446 114.554 0.637 0.000 2.792 171 T HA 0.684 5.036 4.350 0.002 0.000 0.303 171 T C -0.574 174.491 174.700 0.608 0.000 1.310 171 T CA 0.073 62.559 62.100 0.643 0.000 1.007 171 T CB 1.579 70.678 68.868 0.385 0.000 1.335 171 T HN 0.899 nan 8.240 nan 0.000 0.504 172 G N 0.630 109.714 108.800 0.474 0.000 2.510 172 G HA2 0.596 4.558 3.960 0.002 0.000 0.277 172 G HA3 0.596 4.558 3.960 0.002 0.000 0.277 172 G C -0.537 174.021 174.900 -0.571 0.000 1.223 172 G CA 0.264 45.196 45.100 -0.281 0.000 0.887 172 G HN 1.153 nan 8.290 nan 0.000 0.485 173 T N -1.290 112.766 114.554 -0.831 0.000 2.927 173 T HA 0.661 5.012 4.350 0.002 0.000 0.286 173 T C -0.521 174.007 174.700 -0.287 0.000 1.040 173 T CA 0.038 61.742 62.100 -0.661 0.000 1.010 173 T CB 1.936 70.298 68.868 -0.843 0.000 1.177 173 T HN 0.797 nan 8.240 nan 0.000 0.546 174 D N 0.196 120.381 120.400 -0.359 0.000 2.451 174 D HA 0.156 4.797 4.640 0.002 0.000 0.259 174 D C 1.131 177.233 176.300 -0.330 0.000 1.201 174 D CA -1.120 52.768 54.000 -0.187 0.000 1.028 174 D CB 0.226 40.892 40.800 -0.223 0.000 1.095 174 D HN 0.284 nan 8.370 nan 0.000 0.539 175 L N -0.501 120.434 121.223 -0.481 0.000 2.610 175 L HA 0.029 4.370 4.340 0.002 0.000 0.232 175 L C 1.408 177.882 176.870 -0.659 0.000 1.149 175 L CA 0.669 54.975 54.840 -0.890 0.000 0.872 175 L CB -0.811 40.046 42.059 -2.003 0.000 0.992 175 L HN 0.412 nan 8.230 nan 0.000 0.447 176 M N -1.310 118.092 119.600 -0.331 0.000 2.428 176 M HA 0.224 4.705 4.480 0.002 0.000 0.239 176 M C 1.512 177.729 176.300 -0.138 0.000 1.121 176 M CA 0.504 55.725 55.300 -0.131 0.000 1.019 176 M CB -0.279 32.286 32.600 -0.058 0.000 1.485 176 M HN 0.326 nan 8.290 nan 0.000 0.484 177 G N 1.232 109.900 108.800 -0.221 0.000 2.157 177 G HA2 -0.244 3.717 3.960 0.002 0.000 0.248 177 G HA3 -0.244 3.717 3.960 0.002 0.000 0.248 177 G C 0.057 174.806 174.900 -0.253 0.000 0.979 177 G CA 0.251 45.215 45.100 -0.226 0.000 0.650 177 G HN 0.497 nan 8.290 nan 0.000 0.529 178 E N -0.184 119.860 120.200 -0.260 0.000 2.200 178 E HA 0.563 4.914 4.350 0.002 0.000 0.283 178 E C -0.217 176.193 176.600 -0.317 0.000 1.015 178 E CA -0.952 55.317 56.400 -0.218 0.000 0.819 178 E CB 0.308 29.896 29.700 -0.187 0.000 1.081 178 E HN 0.138 nan 8.360 nan 0.000 0.397 179 F N 3.328 123.137 119.950 -0.235 0.000 2.471 179 F HA 0.103 4.631 4.527 0.002 0.000 0.353 179 F C 0.103 175.835 175.800 -0.113 0.000 1.113 179 F CA 0.084 57.983 58.000 -0.168 0.000 1.262 179 F CB 0.444 39.397 39.000 -0.079 0.000 1.146 179 F HN 0.489 nan 8.300 nan 0.000 0.578 180 Y N 1.095 121.587 120.300 0.320 0.000 2.326 180 Y HA 0.349 4.900 4.550 0.002 0.000 0.333 180 Y C 1.232 177.327 175.900 0.325 0.000 1.240 180 Y CA 0.199 58.479 58.100 0.299 0.000 1.365 180 Y CB 1.015 39.691 38.460 0.360 0.000 1.289 180 Y HN 0.798 nan 8.280 nan 0.000 0.548 181 G N 1.025 110.009 108.800 0.306 0.000 2.205 181 G HA2 -0.208 3.753 3.960 0.002 0.000 0.269 181 G HA3 -0.208 3.753 3.960 0.002 0.000 0.269 181 G C 1.064 175.674 174.900 -0.484 0.000 0.977 181 G CA 0.670 45.739 45.100 -0.051 0.000 0.652 181 G HN 1.893 nan 8.290 nan 0.000 0.539 182 G N -2.048 106.633 108.800 -0.198 0.000 2.176 182 G HA2 -0.258 3.703 3.960 0.002 0.000 0.252 182 G HA3 -0.258 3.703 3.960 0.002 0.000 0.252 182 G C 0.347 175.039 174.900 -0.346 0.000 1.024 182 G CA 0.829 45.795 45.100 -0.224 0.000 0.755 182 G HN 1.239 nan 8.290 nan 0.000 0.507 183 Y N -1.153 119.089 120.300 -0.096 0.000 2.289 183 Y HA 0.543 5.095 4.550 0.004 0.000 0.332 183 Y C 1.071 176.454 175.900 -0.861 0.000 1.324 183 Y CA -0.268 57.629 58.100 -0.338 0.000 1.478 183 Y CB 1.122 39.439 38.460 -0.239 0.000 1.378 183 Y HN 0.535 nan 8.280 nan 0.000 0.558 184 V N -1.885 117.662 119.914 -0.612 0.000 2.962 184 V HA 0.390 4.511 4.120 0.002 0.000 0.313 184 V C -0.904 174.885 176.094 -0.508 0.000 1.099 184 V CA -1.262 60.623 62.300 -0.691 0.000 0.971 184 V CB 1.943 33.649 31.823 -0.195 0.000 1.028 184 V HN 0.769 nan 8.190 nan 0.000 0.430 185 D N 0.817 121.108 120.400 -0.181 0.000 2.801 185 D HA 0.252 4.893 4.640 0.002 0.000 0.232 185 D C -0.099 176.361 176.300 0.267 0.000 1.128 185 D CA 0.078 54.210 54.000 0.221 0.000 1.003 185 D CB -0.261 40.826 40.800 0.478 0.000 1.110 185 D HN 0.838 nan 8.370 nan 0.000 0.477 186 E N 0.163 120.444 120.200 0.135 0.000 2.314 186 E HA 0.204 4.555 4.350 0.002 0.000 0.272 186 E C -0.715 175.919 176.600 0.057 0.000 0.884 186 E CA -0.761 55.717 56.400 0.129 0.000 0.753 186 E CB 1.754 31.527 29.700 0.121 0.000 1.213 186 E HN 0.158 nan 8.360 nan 0.000 0.432 187 E N 2.016 122.237 120.200 0.036 0.000 2.148 187 E HA 0.131 4.482 4.350 0.002 0.000 0.308 187 E C -0.187 176.419 176.600 0.010 0.000 1.278 187 E CA -0.174 56.234 56.400 0.013 0.000 1.368 187 E CB 0.052 29.750 29.700 -0.004 0.000 1.229 187 E HN 0.253 nan 8.360 nan 0.000 0.494 188 V N -2.452 117.471 119.914 0.015 0.000 3.141 188 V HA 0.806 4.927 4.120 0.002 0.000 0.312 188 V C -0.014 176.088 176.094 0.014 0.000 1.157 188 V CA -1.432 60.876 62.300 0.013 0.000 1.041 188 V CB 1.564 33.398 31.823 0.018 0.000 1.071 188 V HN 0.268 nan 8.190 nan 0.000 0.441 189 A N 1.376 124.204 122.820 0.014 0.000 2.462 189 A HA 0.613 4.934 4.320 0.002 0.000 0.243 189 A C 0.012 177.615 177.584 0.030 0.000 1.076 189 A CA -0.062 51.986 52.037 0.017 0.000 0.773 189 A CB -0.101 18.907 19.000 0.014 0.000 1.010 189 A HN 0.915 nan 8.150 nan 0.000 0.493 190 Q N 0.694 120.521 119.800 0.045 0.000 2.289 190 Q HA 0.326 4.667 4.340 0.002 0.000 0.270 190 Q C -0.578 175.490 176.000 0.112 0.000 1.038 190 Q CA -0.720 55.136 55.803 0.089 0.000 0.812 190 Q CB 2.643 31.466 28.738 0.141 0.000 1.300 190 Q HN 0.841 nan 8.270 nan 0.000 0.427 191 R N 1.633 122.200 120.500 0.111 0.000 2.442 191 R HA 0.305 4.646 4.340 0.002 0.000 0.291 191 R C -0.568 175.848 176.300 0.193 0.000 1.069 191 R CA -0.130 56.032 56.100 0.103 0.000 1.022 191 R CB 0.527 30.860 30.300 0.055 0.000 0.976 191 R HN 0.460 nan 8.270 nan 0.000 0.443 192 V N 3.027 123.038 119.914 0.161 0.000 2.350 192 V HA 0.482 4.603 4.120 0.002 0.000 0.285 192 V C -2.386 173.779 176.094 0.118 0.000 1.014 192 V CA -2.455 59.974 62.300 0.215 0.000 0.831 192 V CB 0.989 32.898 31.823 0.143 0.000 1.000 192 V HN 0.745 nan 8.190 nan 0.000 0.433 193 P HA 0.248 nan 4.420 nan 0.000 0.269 193 P C -2.481 174.843 177.300 0.041 0.000 1.217 193 P CA -0.670 62.461 63.100 0.052 0.000 0.783 193 P CB -0.145 31.578 31.700 0.040 0.000 0.898 194 P HA -0.043 nan 4.420 nan 0.000 0.266 194 P C -0.492 176.798 177.300 -0.017 0.000 1.195 194 P CA 0.327 63.421 63.100 -0.011 0.000 0.768 194 P CB 0.558 32.240 31.700 -0.030 0.000 0.838 195 D N 2.717 123.098 120.400 -0.031 0.000 2.317 195 D HA 0.081 4.722 4.640 0.002 0.000 0.252 195 D C -0.531 175.716 176.300 -0.088 0.000 1.174 195 D CA -0.026 53.949 54.000 -0.042 0.000 0.866 195 D CB 0.122 40.894 40.800 -0.045 0.000 1.127 195 D HN 0.165 nan 8.370 nan 0.000 0.467 196 N N 3.921 122.572 118.700 -0.083 0.000 2.422 196 N HA 0.139 4.880 4.740 0.002 0.000 0.266 196 N C -0.095 175.326 175.510 -0.148 0.000 1.007 196 N CA -0.622 52.345 53.050 -0.139 0.000 0.941 196 N CB 1.129 39.572 38.487 -0.073 0.000 1.115 196 N HN 0.365 nan 8.380 nan 0.000 0.492 197 L N 1.906 122.949 121.223 -0.300 0.000 2.559 197 L HA -0.022 4.319 4.340 0.002 0.000 0.282 197 L C 0.179 177.056 176.870 0.012 0.000 1.232 197 L CA 0.327 55.047 54.840 -0.200 0.000 0.885 197 L CB 0.196 42.015 42.059 -0.400 0.000 1.131 197 L HN 0.268 nan 8.230 nan 0.000 0.498 198 V N 5.134 125.082 119.914 0.057 0.000 2.356 198 V HA 0.061 4.182 4.120 0.002 0.000 0.258 198 V C 1.468 177.662 176.094 0.167 0.000 1.065 198 V CA -0.085 62.278 62.300 0.105 0.000 0.935 198 V CB 0.152 32.000 31.823 0.043 0.000 1.061 198 V HN 0.991 nan 8.190 nan 0.000 0.484 199 T N 3.082 117.793 114.554 0.263 0.000 2.624 199 T HA -0.255 4.096 4.350 0.002 0.000 0.268 199 T C 1.791 176.594 174.700 0.172 0.000 1.041 199 T CA 2.408 64.659 62.100 0.252 0.000 1.159 199 T CB -0.302 68.779 68.868 0.356 0.000 0.863 199 T HN 0.747 nan 8.240 nan 0.000 0.434 200 N N 0.802 119.591 118.700 0.148 0.000 2.149 200 N HA -0.115 4.626 4.740 0.002 0.000 0.188 200 N C 1.726 177.309 175.510 0.122 0.000 1.019 200 N CA 0.945 54.065 53.050 0.118 0.000 0.857 200 N CB -0.144 38.344 38.487 0.001 0.000 0.997 200 N HN 0.327 nan 8.380 nan 0.000 0.426 201 N N 1.243 120.002 118.700 0.098 0.000 2.216 201 N HA 0.007 4.749 4.740 0.002 0.000 0.183 201 N C 1.792 177.388 175.510 0.144 0.000 1.017 201 N CA 0.522 53.630 53.050 0.097 0.000 0.861 201 N CB -0.201 38.313 38.487 0.046 0.000 0.986 201 N HN 0.261 nan 8.380 nan 0.000 0.428 202 I N 0.334 120.984 120.570 0.134 0.000 2.226 202 I HA -0.224 3.947 4.170 0.002 0.000 0.245 202 I C 2.015 178.242 176.117 0.184 0.000 1.100 202 I CA 0.762 62.171 61.300 0.182 0.000 1.374 202 I CB -0.249 37.769 38.000 0.030 0.000 1.057 202 I HN -0.087 nan 8.210 nan 0.000 0.413 203 V N 1.072 121.040 119.914 0.090 0.000 2.287 203 V HA -0.342 3.779 4.120 0.002 0.000 0.248 203 V C 2.749 178.906 176.094 0.105 0.000 1.053 203 V CA 2.106 64.416 62.300 0.017 0.000 1.027 203 V CB -1.038 30.840 31.823 0.091 0.000 0.646 203 V HN 0.522 nan 8.190 nan 0.000 0.447 204 A N -0.982 121.966 122.820 0.213 0.000 1.917 204 A HA -0.312 4.009 4.320 0.002 0.000 0.219 204 A C 1.962 179.654 177.584 0.180 0.000 1.182 204 A CA 2.267 54.447 52.037 0.239 0.000 0.633 204 A CB -0.959 18.151 19.000 0.184 0.000 0.819 204 A HN 0.761 nan 8.150 nan 0.000 0.448 205 W N 0.587 121.878 121.300 -0.016 0.000 2.381 205 W HA -0.104 4.557 4.660 0.002 0.000 0.301 205 W C 1.753 178.223 176.519 -0.081 0.000 1.205 205 W CA 1.744 59.050 57.345 -0.065 0.000 1.285 205 W CB -0.446 29.006 29.460 -0.014 0.000 1.133 205 W HN 0.248 nan 8.180 nan 0.000 0.521 206 L N -0.628 120.502 121.223 -0.156 0.000 2.083 206 L HA -0.260 4.081 4.340 0.002 0.000 0.209 206 L C 2.334 179.107 176.870 -0.162 0.000 1.083 206 L CA 1.180 55.815 54.840 -0.340 0.000 0.752 206 L CB -1.120 40.806 42.059 -0.222 0.000 0.899 206 L HN -0.029 nan 8.230 nan 0.000 0.433 207 Y N 0.021 120.279 120.300 -0.070 0.000 2.293 207 Y HA -0.171 4.380 4.550 0.002 0.000 0.291 207 Y C 2.590 178.394 175.900 -0.161 0.000 1.137 207 Y CA 0.772 58.837 58.100 -0.059 0.000 1.202 207 Y CB -0.709 37.737 38.460 -0.024 0.000 0.990 207 Y HN 0.112 nan 8.280 nan 0.000 0.537 208 A N -0.244 122.452 122.820 -0.207 0.000 1.898 208 A HA -0.079 4.242 4.320 0.002 0.000 0.216 208 A C 2.473 179.870 177.584 -0.311 0.000 1.181 208 A CA 1.658 53.293 52.037 -0.671 0.000 0.620 208 A CB -1.145 17.201 19.000 -1.090 0.000 0.819 208 A HN 0.365 nan 8.150 nan 0.000 0.442 209 A N -0.019 122.624 122.820 -0.296 0.000 1.933 209 A HA -0.077 4.244 4.320 0.002 0.000 0.218 209 A C 2.112 179.751 177.584 0.091 0.000 1.175 209 A CA 1.516 53.463 52.037 -0.150 0.000 0.628 209 A CB -0.586 18.203 19.000 -0.352 0.000 0.814 209 A HN 0.502 nan 8.150 nan 0.000 0.444 210 I N -0.076 120.566 120.570 0.121 0.000 2.142 210 I HA -0.229 3.942 4.170 0.002 0.000 0.240 210 I C 2.210 178.386 176.117 0.097 0.000 1.078 210 I CA 0.953 62.313 61.300 0.100 0.000 1.343 210 I CB -0.305 37.758 38.000 0.105 0.000 1.046 210 I HN 0.229 nan 8.210 nan 0.000 0.405 211 I N 1.030 121.678 120.570 0.131 0.000 2.208 211 I HA -0.281 3.890 4.170 0.002 0.000 0.245 211 I C 2.843 179.079 176.117 0.198 0.000 1.097 211 I CA 2.049 63.454 61.300 0.175 0.000 1.363 211 I CB -1.393 36.767 38.000 0.266 0.000 1.051 211 I HN 0.363 nan 8.210 nan 0.000 0.413 212 S N -0.050 115.802 115.700 0.254 0.000 2.442 212 S HA -0.031 4.440 4.470 0.002 0.000 0.236 212 S C 1.045 175.715 174.600 0.116 0.000 1.007 212 S CA 0.253 58.584 58.200 0.219 0.000 0.965 212 S CB -0.768 62.587 63.200 0.258 0.000 0.773 212 S HN 0.161 nan 8.310 nan 0.000 0.504 222 K N 1.077 121.240 120.400 -0.395 0.000 2.147 222 K HA -0.084 4.237 4.320 0.002 0.000 0.205 222 K C 1.166 177.636 176.600 -0.217 0.000 1.049 222 K CA 1.603 57.754 56.287 -0.226 0.000 0.936 222 K CB -0.278 32.182 32.500 -0.067 0.000 0.722 222 K HN 0.836 nan 8.250 nan 0.000 0.446 223 W N 1.480 122.707 121.300 -0.122 0.000 2.678 223 W HA 0.216 4.877 4.660 0.002 0.000 0.256 223 W C 0.446 176.859 176.519 -0.176 0.000 1.280 223 W CA -0.673 56.571 57.345 -0.169 0.000 1.345 223 W CB -0.534 28.791 29.460 -0.225 0.000 1.118 223 W HN -0.171 nan 8.180 nan 0.000 0.629 224 L N 3.710 124.510 121.223 -0.706 0.000 2.530 224 L HA 0.059 4.400 4.340 0.002 0.000 0.273 224 L C 0.638 177.359 176.870 -0.250 0.000 1.141 224 L CA 0.430 54.947 54.840 -0.538 0.000 0.905 224 L CB 0.457 42.045 42.059 -0.785 0.000 1.202 224 L HN -0.172 nan 8.230 nan 0.000 0.473 225 E N 2.309 122.433 120.200 -0.127 0.000 2.415 225 E HA -0.045 4.306 4.350 0.002 0.000 0.262 225 E C 1.005 177.525 176.600 -0.133 0.000 1.038 225 E CA 0.350 56.681 56.400 -0.116 0.000 0.921 225 E CB 1.122 30.762 29.700 -0.099 0.000 0.950 225 E HN 0.692 nan 8.360 nan 0.000 0.438 226 S N 0.376 116.008 115.700 -0.115 0.000 2.503 226 S HA -0.008 4.463 4.470 0.002 0.000 0.217 226 S C 0.862 175.406 174.600 -0.093 0.000 0.999 226 S CA -0.005 58.131 58.200 -0.106 0.000 0.914 226 S CB 0.000 63.145 63.200 -0.092 0.000 0.782 226 S HN 0.444 nan 8.310 nan 0.000 0.520 227 T N 2.480 116.980 114.554 -0.091 0.000 2.902 227 T HA 0.572 4.923 4.350 0.002 0.000 0.280 227 T C 0.122 174.762 174.700 -0.099 0.000 0.992 227 T CA -0.436 61.613 62.100 -0.085 0.000 1.015 227 T CB 1.379 70.200 68.868 -0.078 0.000 1.044 227 T HN 0.417 nan 8.240 nan 0.000 0.520 228 T N -1.837 112.662 114.554 -0.091 0.000 2.945 228 T HA 0.687 5.038 4.350 0.002 0.000 0.286 228 T C -0.617 174.024 174.700 -0.099 0.000 1.025 228 T CA -0.865 61.172 62.100 -0.104 0.000 1.039 228 T CB 1.623 70.438 68.868 -0.090 0.000 1.068 228 T HN 0.634 nan 8.240 nan 0.000 0.497 229 V N 2.218 122.064 119.914 -0.113 0.000 2.588 229 V HA 0.655 4.776 4.120 0.002 0.000 0.304 229 V C 0.204 176.253 176.094 -0.074 0.000 1.042 229 V CA -0.510 61.736 62.300 -0.089 0.000 0.877 229 V CB 2.013 33.772 31.823 -0.107 0.000 0.996 229 V HN 1.388 nan 8.190 nan 0.000 0.425 230 S N 5.698 121.377 115.700 -0.035 0.000 2.572 230 S HA 0.202 4.673 4.470 0.002 0.000 0.279 230 S C 1.043 175.653 174.600 0.015 0.000 1.341 230 S CA -0.119 58.070 58.200 -0.018 0.000 1.043 230 S CB 0.882 64.085 63.200 0.006 0.000 0.887 230 S HN 0.622 nan 8.310 nan 0.000 0.516 231 I N 1.673 122.247 120.570 0.007 0.000 2.264 231 I HA -0.145 4.026 4.170 0.002 0.000 0.248 231 I C 2.648 178.863 176.117 0.162 0.000 1.111 231 I CA 1.688 63.031 61.300 0.072 0.000 1.382 231 I CB -0.746 37.321 38.000 0.111 0.000 1.060 231 I HN 0.922 nan 8.210 nan 0.000 0.418 232 E N 0.600 120.868 120.200 0.113 0.000 2.051 232 E HA -0.257 4.094 4.350 0.002 0.000 0.192 232 E C 1.649 178.319 176.600 0.116 0.000 0.991 232 E CA 1.580 58.046 56.400 0.110 0.000 0.799 232 E CB -0.004 29.740 29.700 0.074 0.000 0.748 232 E HN 0.457 nan 8.360 nan 0.000 0.449 233 D N -0.426 120.032 120.400 0.098 0.000 2.117 233 D HA -0.164 4.477 4.640 0.002 0.000 0.198 233 D C 1.758 178.139 176.300 0.134 0.000 0.982 233 D CA 0.879 54.934 54.000 0.092 0.000 0.828 233 D CB -0.471 40.359 40.800 0.050 0.000 0.967 233 D HN 0.288 nan 8.370 nan 0.000 0.464 234 Y N 2.075 122.402 120.300 0.044 0.000 2.128 234 Y HA -0.233 4.318 4.550 0.002 0.000 0.284 234 Y C 1.899 177.938 175.900 0.232 0.000 1.154 234 Y CA 1.631 59.779 58.100 0.081 0.000 1.149 234 Y CB -0.259 38.180 38.460 -0.034 0.000 0.976 234 Y HN -0.123 nan 8.280 nan 0.000 0.505 235 N N 0.431 119.301 118.700 0.282 0.000 2.166 235 N HA -0.178 4.563 4.740 0.002 0.000 0.186 235 N C 1.975 177.540 175.510 0.091 0.000 1.019 235 N CA 1.444 54.619 53.050 0.209 0.000 0.856 235 N CB -0.484 38.149 38.487 0.244 0.000 0.993 235 N HN 0.410 nan 8.380 nan 0.000 0.426 236 R N -0.691 119.869 120.500 0.100 0.000 2.081 236 R HA -0.155 4.186 4.340 0.002 0.000 0.235 236 R C 2.136 178.472 176.300 0.059 0.000 1.131 236 R CA 1.470 57.614 56.100 0.073 0.000 0.960 236 R CB -0.372 29.978 30.300 0.084 0.000 0.856 236 R HN 0.353 nan 8.270 nan 0.000 0.436 237 W N 0.653 121.867 121.300 -0.143 0.000 2.379 237 W HA -0.085 4.577 4.660 0.003 0.000 0.307 237 W C 2.018 178.407 176.519 -0.217 0.000 1.200 237 W CA 1.823 59.057 57.345 -0.185 0.000 1.297 237 W CB -0.465 28.840 29.460 -0.259 0.000 1.140 237 W HN 0.182 nan 8.180 nan 0.000 0.507 238 A N 0.575 123.257 122.820 -0.230 0.000 1.917 238 A HA -0.304 4.017 4.320 0.002 0.000 0.219 238 A C 2.087 179.539 177.584 -0.220 0.000 1.182 238 A CA 3.015 54.853 52.037 -0.331 0.000 0.633 238 A CB -1.674 17.242 19.000 -0.140 0.000 0.819 238 A HN 0.467 nan 8.150 nan 0.000 0.448 239 S N -0.999 114.628 115.700 -0.122 0.000 2.465 239 S HA -0.163 4.308 4.470 0.002 0.000 0.241 239 S C 1.124 175.644 174.600 -0.132 0.000 1.000 239 S CA 1.700 59.852 58.200 -0.081 0.000 0.964 239 S CB -0.291 62.890 63.200 -0.031 0.000 0.763 239 S HN 0.523 nan 8.310 nan 0.000 0.512 240 D N 0.715 120.975 120.400 -0.235 0.000 2.433 240 D HA 0.270 4.911 4.640 0.002 0.000 0.211 240 D C 0.121 176.224 176.300 -0.329 0.000 1.114 240 D CA -0.033 53.827 54.000 -0.234 0.000 0.837 240 D CB 0.017 40.701 40.800 -0.193 0.000 0.984 240 D HN 0.419 nan 8.370 nan 0.000 0.505 241 N N -0.777 117.639 118.700 -0.474 0.000 2.241 241 N HA 0.299 5.040 4.740 0.002 0.000 0.238 241 N C 0.291 175.672 175.510 -0.214 0.000 1.244 241 N CA 0.308 53.087 53.050 -0.452 0.000 0.880 241 N CB 1.687 39.551 38.487 -1.039 0.000 1.179 241 N HN 0.016 nan 8.380 nan 0.000 0.513 242 G N 0.483 109.167 108.800 -0.193 0.000 2.256 242 G HA2 -0.262 3.699 3.960 0.002 0.000 0.272 242 G HA3 -0.262 3.699 3.960 0.002 0.000 0.272 242 G C -0.567 174.108 174.900 -0.374 0.000 1.076 242 G CA -0.114 44.846 45.100 -0.232 0.000 0.882 242 G HN 0.252 nan 8.290 nan 0.000 0.497 243 F N 0.160 120.040 119.950 -0.118 0.000 2.578 243 F HA 0.632 5.160 4.527 0.002 0.000 0.311 243 F C 0.984 176.803 175.800 0.032 0.000 1.094 243 F CA -0.108 57.890 58.000 -0.004 0.000 0.923 243 F CB 1.885 40.924 39.000 0.064 0.000 1.230 243 F HN 0.269 nan 8.300 nan 0.000 0.450 244 T N 0.239 114.953 114.554 0.266 0.000 2.813 244 T HA 0.442 4.793 4.350 0.002 0.000 0.297 244 T C -2.713 172.156 174.700 0.281 0.000 1.036 244 T CA -1.650 60.568 62.100 0.197 0.000 1.044 244 T CB 0.861 69.816 68.868 0.145 0.000 0.993 244 T HN 0.148 nan 8.240 nan 0.000 0.535 245 P HA 0.299 nan 4.420 nan 0.000 0.275 245 P C -0.840 176.630 177.300 0.283 0.000 1.228 245 P CA -0.698 62.564 63.100 0.270 0.000 0.786 245 P CB 0.215 32.015 31.700 0.167 0.000 0.927 246 F N 2.463 122.553 119.950 0.233 0.000 2.443 246 F HA 0.413 4.941 4.527 0.002 0.000 0.353 246 F C 0.042 175.890 175.800 0.081 0.000 1.101 246 F CA 0.390 58.451 58.000 0.101 0.000 1.226 246 F CB 0.492 39.484 39.000 -0.014 0.000 1.140 246 F HN 0.310 nan 8.300 nan 0.000 0.557 247 S N 3.508 118.684 115.700 -0.873 0.000 2.541 247 S HA 0.472 4.943 4.470 0.002 0.000 0.280 247 S C -0.578 173.508 174.600 -0.856 0.000 1.112 247 S CA -0.881 56.968 58.200 -0.584 0.000 0.925 247 S CB 1.189 64.240 63.200 -0.250 0.000 1.067 247 S HN 0.697 nan 8.310 nan 0.000 0.479 248 T N 3.012 117.304 114.554 -0.436 0.000 2.937 248 T HA 0.458 4.809 4.350 0.002 0.000 0.316 248 T C 0.216 174.807 174.700 -0.181 0.000 1.079 248 T CA 0.451 62.416 62.100 -0.225 0.000 1.131 248 T CB 0.277 69.128 68.868 -0.028 0.000 1.000 248 T HN 1.229 nan 8.240 nan 0.000 0.549 249 S N 1.298 116.936 115.700 -0.104 0.000 2.548 249 S HA 0.282 4.753 4.470 0.002 0.000 0.278 249 S C 0.955 175.522 174.600 -0.055 0.000 1.150 249 S CA -0.709 57.445 58.200 -0.077 0.000 0.907 249 S CB 1.359 64.507 63.200 -0.087 0.000 1.108 249 S HN 0.515 nan 8.310 nan 0.000 0.459 250 T N 2.913 117.424 114.554 -0.072 0.000 2.720 250 T HA -0.085 4.266 4.350 0.002 0.000 0.268 250 T C 2.221 176.814 174.700 -0.178 0.000 1.037 250 T CA 2.154 64.188 62.100 -0.111 0.000 1.144 250 T CB -0.801 67.998 68.868 -0.116 0.000 0.864 250 T HN 0.976 nan 8.240 nan 0.000 0.444 251 A N 1.035 123.753 122.820 -0.170 0.000 1.902 251 A HA -0.046 4.276 4.320 0.002 0.000 0.217 251 A C 2.294 179.798 177.584 -0.133 0.000 1.181 251 A CA 1.328 53.235 52.037 -0.217 0.000 0.623 251 A CB -0.797 18.162 19.000 -0.069 0.000 0.818 251 A HN 0.535 nan 8.150 nan 0.000 0.443 252 I N -0.465 120.084 120.570 -0.035 0.000 2.226 252 I HA -0.224 3.947 4.170 0.002 0.000 0.245 252 I C 2.528 178.616 176.117 -0.048 0.000 1.100 252 I CA 1.734 63.056 61.300 0.038 0.000 1.374 252 I CB -0.528 37.588 38.000 0.193 0.000 1.057 252 I HN 0.258 nan 8.210 nan 0.000 0.413 253 T N 0.657 115.183 114.554 -0.047 0.000 2.788 253 T HA -0.155 4.196 4.350 0.002 0.000 0.268 253 T C 1.862 176.485 174.700 -0.130 0.000 1.044 253 T CA 1.167 63.231 62.100 -0.060 0.000 1.139 253 T CB -0.111 68.731 68.868 -0.044 0.000 0.867 253 T HN 0.336 nan 8.240 nan 0.000 0.454 254 K N 0.774 121.060 120.400 -0.190 0.000 2.097 254 K HA 0.093 4.414 4.320 0.002 0.000 0.205 254 K C 2.256 178.772 176.600 -0.139 0.000 1.050 254 K CA 0.846 57.021 56.287 -0.186 0.000 0.938 254 K CB -0.323 31.931 32.500 -0.411 0.000 0.718 254 K HN 0.303 nan 8.250 nan 0.000 0.442 255 L N 0.708 121.790 121.223 -0.235 0.000 2.046 255 L HA -0.174 4.167 4.340 0.002 0.000 0.208 255 L C 2.717 179.152 176.870 -0.725 0.000 1.077 255 L CA 0.980 55.558 54.840 -0.435 0.000 0.747 255 L CB -0.464 41.227 42.059 -0.613 0.000 0.896 255 L HN 0.199 nan 8.230 nan 0.000 0.432 256 S N -0.252 115.041 115.700 -0.679 0.000 2.382 256 S HA -0.174 4.297 4.470 0.002 0.000 0.228 256 S C 2.096 176.608 174.600 -0.145 0.000 1.027 256 S CA 1.249 59.238 58.200 -0.351 0.000 0.991 256 S CB -0.044 63.110 63.200 -0.078 0.000 0.823 256 S HN 0.434 nan 8.310 nan 0.000 0.469 257 A N 1.668 124.414 122.820 -0.124 0.000 1.898 257 A HA 0.080 4.401 4.320 0.002 0.000 0.216 257 A C 2.100 179.663 177.584 -0.035 0.000 1.181 257 A CA 1.173 53.177 52.037 -0.056 0.000 0.620 257 A CB -0.589 18.385 19.000 -0.043 0.000 0.819 257 A HN 0.552 nan 8.150 nan 0.000 0.442 258 I N 0.848 121.394 120.570 -0.041 0.000 2.179 258 I HA -0.191 3.980 4.170 0.002 0.000 0.242 258 I C 2.720 178.837 176.117 0.000 0.000 1.088 258 I CA 2.356 63.656 61.300 -0.000 0.000 1.357 258 I CB -1.593 36.423 38.000 0.027 0.000 1.051 258 I HN 0.567 nan 8.210 nan 0.000 0.409 259 T N -2.151 112.395 114.554 -0.013 0.000 3.054 259 T HA 0.187 4.538 4.350 0.002 0.000 0.259 259 T C 1.581 176.299 174.700 0.030 0.000 1.092 259 T CA 0.670 62.791 62.100 0.036 0.000 1.121 259 T CB 0.022 68.963 68.868 0.122 0.000 0.912 259 T HN 0.488 nan 8.240 nan 0.000 0.489 260 G N 0.743 109.552 108.800 0.016 0.000 2.160 260 G HA2 -0.190 3.771 3.960 0.002 0.000 0.251 260 G HA3 -0.190 3.771 3.960 0.002 0.000 0.251 260 G C -0.038 174.878 174.900 0.025 0.000 1.008 260 G CA 0.093 45.200 45.100 0.011 0.000 0.724 260 G HN 0.757 nan 8.290 nan 0.000 0.514 261 V N 0.971 120.933 119.914 0.079 0.000 2.384 261 V HA 0.402 4.523 4.120 0.002 0.000 0.287 261 V C 0.268 176.437 176.094 0.125 0.000 1.020 261 V CA -1.153 61.200 62.300 0.088 0.000 0.850 261 V CB 1.822 33.714 31.823 0.115 0.000 0.987 261 V HN 0.374 nan 8.190 nan 0.000 0.436 262 D N 3.341 123.760 120.400 0.032 0.000 2.425 262 D HA 0.048 4.689 4.640 0.002 0.000 0.247 262 D C 1.194 177.480 176.300 -0.023 0.000 1.147 262 D CA 0.065 54.070 54.000 0.008 0.000 0.879 262 D CB 2.050 42.825 40.800 -0.041 0.000 1.179 262 D HN 0.285 nan 8.370 nan 0.000 0.456 263 V N 3.651 123.557 119.914 -0.012 0.000 2.469 263 V HA -0.293 3.828 4.120 0.002 0.000 0.251 263 V C 2.633 178.527 176.094 -0.334 0.000 1.064 263 V CA 1.176 63.383 62.300 -0.156 0.000 1.066 263 V CB -0.721 30.967 31.823 -0.224 0.000 0.667 263 V HN 0.707 nan 8.190 nan 0.000 0.461 264 C N -0.118 119.015 119.300 -0.278 0.000 2.409 264 C HA -0.123 4.338 4.460 0.002 0.000 0.284 264 C C 2.667 177.515 174.990 -0.236 0.000 1.354 264 C CA 0.942 59.794 59.018 -0.276 0.000 1.787 264 C CB -1.191 26.439 27.740 -0.182 0.000 1.900 264 C HN 0.568 nan 8.230 nan 0.000 0.520 265 K N 0.255 120.533 120.400 -0.203 0.000 2.243 265 K HA 0.103 4.424 4.320 0.002 0.000 0.201 265 K C 1.785 178.262 176.600 -0.204 0.000 1.051 265 K CA 0.765 56.945 56.287 -0.179 0.000 0.970 265 K CB -0.061 32.351 32.500 -0.146 0.000 0.755 265 K HN 0.484 nan 8.250 nan 0.000 0.465 266 L N 0.827 121.891 121.223 -0.266 0.000 2.109 266 L HA -0.089 4.252 4.340 0.002 0.000 0.207 266 L C 2.201 178.879 176.870 -0.320 0.000 1.086 266 L CA 0.878 55.552 54.840 -0.277 0.000 0.760 266 L CB -0.480 41.335 42.059 -0.406 0.000 0.910 266 L HN 0.161 nan 8.230 nan 0.000 0.437 267 L N -0.176 120.790 121.223 -0.430 0.000 2.046 267 L HA -0.197 4.144 4.340 0.002 0.000 0.208 267 L C 2.828 179.499 176.870 -0.331 0.000 1.077 267 L CA 0.989 55.488 54.840 -0.568 0.000 0.747 267 L CB -0.495 41.131 42.059 -0.722 0.000 0.896 267 L HN 0.239 nan 8.230 nan 0.000 0.432 268 R N 0.273 120.617 120.500 -0.259 0.000 2.081 268 R HA -0.129 4.212 4.340 0.002 0.000 0.235 268 R C 2.162 178.343 176.300 -0.199 0.000 1.131 268 R CA 2.125 58.094 56.100 -0.218 0.000 0.960 268 R CB -0.925 29.271 30.300 -0.173 0.000 0.856 268 R HN 0.155 nan 8.270 nan 0.000 0.436 269 T N 0.875 115.336 114.554 -0.154 0.000 2.759 269 T HA -0.081 4.270 4.350 0.002 0.000 0.269 269 T C 1.760 176.418 174.700 -0.070 0.000 1.042 269 T CA 1.671 63.725 62.100 -0.077 0.000 1.140 269 T CB -0.195 68.688 68.868 0.026 0.000 0.864 269 T HN 0.188 nan 8.240 nan 0.000 0.455 270 I N 0.520 121.000 120.570 -0.150 0.000 2.202 270 I HA -0.176 3.995 4.170 0.002 0.000 0.242 270 I C 2.509 178.530 176.117 -0.159 0.000 1.091 270 I CA 1.352 62.546 61.300 -0.175 0.000 1.368 270 I CB -0.358 37.408 38.000 -0.389 0.000 1.058 270 I HN 0.244 nan 8.210 nan 0.000 0.410 271 M N -0.112 119.225 119.600 -0.439 0.000 2.080 271 M HA -0.196 4.285 4.480 0.002 0.000 0.260 271 M C 2.393 178.545 176.300 -0.247 0.000 1.068 271 M CA 1.672 56.508 55.300 -0.773 0.000 1.109 271 M CB -0.468 31.478 32.600 -1.091 0.000 1.342 271 M HN 0.079 nan 8.290 nan 0.000 0.405 272 V N 0.535 120.347 119.914 -0.170 0.000 2.233 272 V HA -0.288 3.833 4.120 0.002 0.000 0.247 272 V C 2.164 178.268 176.094 0.017 0.000 1.050 272 V CA 1.862 64.122 62.300 -0.067 0.000 1.010 272 V CB -0.717 31.058 31.823 -0.081 0.000 0.637 272 V HN 0.435 nan 8.190 nan 0.000 0.444 273 K N -0.184 120.222 120.400 0.011 0.000 2.439 273 K HA -0.063 4.258 4.320 0.002 0.000 0.197 273 K C 2.381 179.143 176.600 0.269 0.000 1.041 273 K CA 1.126 57.402 56.287 -0.018 0.000 0.970 273 K CB -0.158 32.069 32.500 -0.455 0.000 0.773 273 K HN 0.430 nan 8.250 nan 0.000 0.479 274 S N 0.758 116.717 115.700 0.431 0.000 2.387 274 S HA -0.057 4.414 4.470 0.002 0.000 0.226 274 S C 1.995 176.863 174.600 0.447 0.000 1.026 274 S CA 1.000 59.581 58.200 0.634 0.000 0.972 274 S CB 0.038 63.703 63.200 0.776 0.000 0.814 274 S HN 0.360 nan 8.310 nan 0.000 0.477 275 A N -0.292 122.725 122.820 0.328 0.000 1.897 275 A HA 0.236 4.557 4.320 0.002 0.000 0.215 275 A C 1.100 178.806 177.584 0.203 0.000 1.181 275 A CA 1.047 53.234 52.037 0.251 0.000 0.620 275 A CB -0.180 18.934 19.000 0.189 0.000 0.821 275 A HN 0.550 nan 8.150 nan 0.000 0.443 276 Q N -2.423 117.490 119.800 0.187 0.000 2.331 276 Q HA 0.231 4.572 4.340 0.002 0.000 0.249 276 Q C -0.499 175.617 176.000 0.194 0.000 0.913 276 Q CA -0.569 55.343 55.803 0.181 0.000 0.874 276 Q CB 0.400 29.214 28.738 0.127 0.000 1.384 276 Q HN 0.437 nan 8.270 nan 0.000 0.427 277 W N 4.459 125.795 121.300 0.059 0.000 2.443 277 W HA 0.213 4.873 4.660 0.001 0.000 0.296 277 W C 0.769 177.334 176.519 0.075 0.000 1.202 277 W CA 2.781 60.151 57.345 0.042 0.000 1.312 277 W CB -0.071 29.399 29.460 0.017 0.000 1.120 277 W HN 0.944 nan 8.180 nan 0.000 0.536 278 G N 0.800 109.834 108.800 0.389 0.000 2.566 278 G HA2 -0.300 3.661 3.960 0.002 0.000 0.280 278 G HA3 -0.300 3.661 3.960 0.002 0.000 0.280 278 G C -0.412 174.747 174.900 0.431 0.000 1.225 278 G CA 0.587 45.854 45.100 0.278 0.000 0.966 278 G HN 0.754 nan 8.290 nan 0.000 0.560 279 S N -0.216 115.682 115.700 0.330 0.000 2.546 279 S HA 0.615 5.086 4.470 0.002 0.000 0.272 279 S C -1.854 172.920 174.600 0.289 0.000 1.140 279 S CA 0.401 58.864 58.200 0.439 0.000 0.920 279 S CB 2.185 65.665 63.200 0.466 0.000 1.083 279 S HN 1.178 nan 8.310 nan 0.000 0.476 280 D N 3.043 123.632 120.400 0.314 0.000 2.419 280 D HA 0.291 4.932 4.640 0.002 0.000 0.194 280 D C -3.129 173.261 176.300 0.150 0.000 1.096 280 D CA -0.187 53.931 54.000 0.197 0.000 0.821 280 D CB 2.355 43.259 40.800 0.173 0.000 3.027 280 D HN 0.404 nan 8.370 nan 0.000 0.479 281 P HA 0.520 nan 4.420 nan 0.000 0.282 281 P C -0.434 176.776 177.300 -0.150 0.000 1.259 281 P CA -0.592 62.303 63.100 -0.342 0.000 0.826 281 P CB 1.637 32.950 31.700 -0.645 0.000 1.064 282 I N 2.614 123.105 120.570 -0.133 0.000 2.382 282 I HA 0.132 4.303 4.170 0.002 0.000 0.286 282 I C 0.256 176.280 176.117 -0.154 0.000 1.002 282 I CA -0.894 60.171 61.300 -0.391 0.000 1.135 282 I CB 0.895 38.407 38.000 -0.813 0.000 1.288 282 I HN 0.159 nan 8.210 nan 0.000 0.448 283 L N 6.987 128.135 121.223 -0.125 0.000 3.678 283 L HA -0.237 4.104 4.340 0.002 0.000 0.425 283 L C 1.232 178.160 176.870 0.097 0.000 1.240 283 L CA 1.478 56.330 54.840 0.020 0.000 0.876 283 L CB -1.753 40.334 42.059 0.046 0.000 1.766 283 L HN 1.073 nan 8.230 nan 0.000 0.917 284 G N -1.597 107.217 108.800 0.024 0.000 2.184 284 G HA2 -0.302 3.659 3.960 0.002 0.000 0.264 284 G HA3 -0.302 3.659 3.960 0.002 0.000 0.264 284 G C 0.286 175.171 174.900 -0.026 0.000 0.975 284 G CA 0.785 45.896 45.100 0.019 0.000 0.642 284 G HN 0.873 nan 8.290 nan 0.000 0.536 285 Q N -1.612 118.136 119.800 -0.086 0.000 2.496 285 Q HA 0.749 5.090 4.340 0.002 0.000 0.286 285 Q C -0.479 175.177 176.000 -0.573 0.000 1.103 285 Q CA -1.307 54.396 55.803 -0.167 0.000 0.813 285 Q CB 1.012 29.712 28.738 -0.063 0.000 1.444 285 Q HN 0.244 nan 8.270 nan 0.000 0.443 286 Y N 0.486 120.426 120.300 -0.601 0.000 2.720 286 Y HA 0.294 4.845 4.550 0.002 0.000 0.268 286 Y C -0.447 174.238 175.900 -2.024 0.000 1.142 286 Y CA -0.662 56.543 58.100 -1.491 0.000 1.193 286 Y CB 0.515 38.420 38.460 -0.924 0.000 1.176 286 Y HN 0.635 nan 8.280 nan 0.000 0.542 287 N N -0.895 117.013 118.700 -1.321 0.000 2.331 287 N HA 0.252 4.993 4.740 0.002 0.000 0.280 287 N C -1.051 174.152 175.510 -0.513 0.000 1.155 287 N CA -0.713 51.790 53.050 -0.912 0.000 0.822 287 N CB 0.965 39.187 38.487 -0.441 0.000 1.619 287 N HN -0.060 nan 8.380 nan 0.000 0.476 288 F N 0.300 120.243 119.950 -0.012 0.000 2.529 288 F HA 0.093 4.621 4.527 0.002 0.000 0.365 288 F C 1.308 176.781 175.800 -0.546 0.000 1.102 288 F CA -0.282 57.661 58.000 -0.094 0.000 1.271 288 F CB 0.663 39.790 39.000 0.211 0.000 1.120 288 F HN 0.532 nan 8.300 nan 0.000 0.579 289 E N 1.954 121.522 120.200 -1.053 0.000 2.229 289 E HA 0.098 4.449 4.350 0.002 0.000 0.283 289 E C -0.620 175.720 176.600 -0.434 0.000 1.030 289 E CA -0.120 55.712 56.400 -0.947 0.000 0.836 289 E CB 1.156 29.825 29.700 -1.718 0.000 1.068 289 E HN 0.521 nan 8.360 nan 0.000 0.401 290 D N 2.908 123.167 120.400 -0.235 0.000 2.441 290 D HA 0.096 4.737 4.640 0.002 0.000 0.210 290 D C -0.215 176.031 176.300 -0.089 0.000 1.102 290 D CA 0.266 54.206 54.000 -0.099 0.000 0.840 290 D CB 0.550 41.309 40.800 -0.068 0.000 0.990 290 D HN 0.578 nan 8.370 nan 0.000 0.505 291 E N 0.066 120.192 120.200 -0.122 0.000 2.651 291 E HA 0.176 4.527 4.350 0.002 0.000 0.208 291 E C -0.099 176.460 176.600 -0.068 0.000 0.997 291 E CA -0.167 56.170 56.400 -0.104 0.000 1.020 291 E CB 1.530 31.149 29.700 -0.135 0.000 1.052 291 E HN 0.182 nan 8.360 nan 0.000 0.465 292 L N 2.916 124.122 121.223 -0.027 0.000 2.276 292 L HA 0.241 4.582 4.340 0.002 0.000 0.286 292 L C 0.367 177.275 176.870 0.062 0.000 1.024 292 L CA -0.306 54.557 54.840 0.038 0.000 0.826 292 L CB 1.153 43.273 42.059 0.102 0.000 1.211 292 L HN 0.090 nan 8.230 nan 0.000 0.422 293 T N 1.126 115.712 114.554 0.053 0.000 2.882 293 T HA 0.298 4.649 4.350 0.002 0.000 0.287 293 T C -1.949 172.811 174.700 0.100 0.000 1.014 293 T CA -1.575 60.562 62.100 0.062 0.000 1.049 293 T CB 1.310 70.201 68.868 0.037 0.000 1.001 293 T HN 0.320 nan 8.240 nan 0.000 0.525 294 P HA -0.073 nan 4.420 nan 0.000 0.215 294 P C 1.297 178.686 177.300 0.149 0.000 1.153 294 P CA 1.030 64.205 63.100 0.125 0.000 0.853 294 P CB 0.063 31.818 31.700 0.092 0.000 0.788 295 E N -0.777 119.497 120.200 0.123 0.000 2.051 295 E HA -0.159 4.192 4.350 0.002 0.000 0.192 295 E C 2.225 178.946 176.600 0.202 0.000 0.991 295 E CA 1.556 58.053 56.400 0.161 0.000 0.799 295 E CB -1.258 28.509 29.700 0.112 0.000 0.748 295 E HN 0.107 nan 8.360 nan 0.000 0.449 296 S N -0.298 115.493 115.700 0.152 0.000 2.368 296 S HA -0.139 4.332 4.470 0.002 0.000 0.225 296 S C 2.026 176.752 174.600 0.209 0.000 1.030 296 S CA 1.164 59.455 58.200 0.152 0.000 0.999 296 S CB -0.269 63.001 63.200 0.117 0.000 0.844 296 S HN 0.103 nan 8.310 nan 0.000 0.459 297 V N 1.310 121.352 119.914 0.214 0.000 2.295 297 V HA -0.100 4.021 4.120 0.002 0.000 0.246 297 V C 2.055 178.335 176.094 0.309 0.000 1.049 297 V CA 2.145 64.593 62.300 0.246 0.000 1.024 297 V CB -0.953 30.910 31.823 0.066 0.000 0.648 297 V HN 0.652 nan 8.190 nan 0.000 0.447 298 F N 2.036 122.063 119.950 0.128 0.000 2.126 298 F HA -0.208 4.321 4.527 0.002 0.000 0.299 298 F C 2.251 178.118 175.800 0.110 0.000 1.096 298 F CA 1.943 60.003 58.000 0.101 0.000 1.255 298 F CB -0.487 38.543 39.000 0.049 0.000 0.997 298 F HN 0.195 nan 8.300 nan 0.000 0.479 299 N N 0.436 119.165 118.700 0.048 0.000 2.272 299 N HA -0.168 4.573 4.740 0.002 0.000 0.185 299 N C 1.252 176.704 175.510 -0.096 0.000 1.014 299 N CA 1.260 54.276 53.050 -0.057 0.000 0.870 299 N CB -0.423 38.111 38.487 0.078 0.000 0.975 299 N HN 0.574 nan 8.380 nan 0.000 0.433 300 Q N -0.116 119.684 119.800 -0.001 0.000 2.246 300 Q HA 0.190 4.531 4.340 0.002 0.000 0.202 300 Q C -0.060 175.869 176.000 -0.118 0.000 0.883 300 Q CA -0.143 55.633 55.803 -0.044 0.000 0.952 300 Q CB 0.921 29.672 28.738 0.023 0.000 1.078 300 Q HN 0.047 nan 8.270 nan 0.000 0.493 301 V N 0.000 119.840 119.914 -0.123 0.000 2.409 301 V HA 0.000 4.121 4.120 0.002 0.000 0.244 301 V CA 0.000 62.234 62.300 -0.110 0.000 1.235 301 V CB 0.000 31.775 31.823 -0.080 0.000 1.184 301 V HN 0.000 nan 8.190 nan 0.000 0.556