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 1ud2_1_A DATA FIRST_RESID 1 DATA SEQUENCE DGLNGTMMQY YEWHLENDGQ HWNRLHDDAA ALSDAGITAI WIPPAYKGNS DATA SEQUENCE QADVGYGAYD LYDLGEFNQK GTVRTKYGTK AQLERAIGSL KSNDINVYGD DATA SEQUENCE VVMNHKMGAD FTEAVQAVQV NPTNRWQDIS GAYTIDAWTG FDFSGRNNAY DATA SEQUENCE SDFKWRWFHF NGVDWDQRYQ ENHIFRFANT NWNWRVDEEN GNYDYLLGSN DATA SEQUENCE IDFSHPEVQD ELKDWGSWFT DELDLDGYRL DAIKHIPFWY TSDWVRHQRN DATA SEQUENCE EADQDLFVVG EYWKDDVGAL EFYLDEMNWE MSLFDVPLNY NFYRASQQGG DATA SEQUENCE SYDMRNILRG SLVEAHPMHA VTFVDNHDTQ PGESLESWVA DWFKPLAYAT DATA SEQUENCE ILTREGGYPN VFYGDYYGIP NDNISAKKDM IDELLDARQN YAYGTQHDYF DATA SEQUENCE DHWDVVGWTR EGSSSRPNSG LATIMSNGPG GSKWMYVGRQ NAGQTWTDLT DATA SEQUENCE GNNGASVTIN GDGWGEFFTN GGSVSVYVNQ 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.268 176.300 -0.053 0.000 2.045 1 D CA 0.000 53.969 54.000 -0.052 0.000 0.868 1 D CB 0.000 40.759 40.800 -0.069 0.000 0.688 2 G N 0.454 109.240 108.800 -0.024 0.000 2.159 2 G HA2 -0.305 3.655 3.960 0.000 0.000 0.256 2 G HA3 -0.305 3.655 3.960 0.000 0.000 0.256 2 G C 0.327 175.280 174.900 0.090 0.000 0.977 2 G CA 0.166 45.273 45.100 0.010 0.000 0.652 2 G HN 0.454 nan 8.290 nan 0.000 0.531 3 L N 1.612 122.874 121.223 0.065 0.000 2.525 3 L HA 0.346 4.686 4.340 0.000 0.000 0.278 3 L C 0.519 177.482 176.870 0.155 0.000 1.218 3 L CA -0.550 54.383 54.840 0.156 0.000 0.878 3 L CB 0.191 42.291 42.059 0.068 0.000 1.127 3 L HN 0.259 nan 8.230 nan 0.000 0.492 4 N N 3.134 121.949 118.700 0.190 0.000 2.454 4 N HA 0.153 4.893 4.740 0.000 0.000 0.254 4 N C -0.060 175.470 175.510 0.033 0.000 1.228 4 N CA 0.654 53.719 53.050 0.025 0.000 0.900 4 N CB 0.705 39.130 38.487 -0.103 0.000 1.089 4 N HN 0.853 nan 8.380 nan 0.000 0.449 5 G N 0.031 108.832 108.800 0.002 0.000 2.395 5 G HA2 0.455 4.415 3.960 0.000 0.000 0.283 5 G HA3 0.455 4.415 3.960 0.000 0.000 0.283 5 G C -0.663 174.398 174.900 0.269 0.000 1.178 5 G CA -0.238 44.908 45.100 0.076 0.000 0.837 5 G HN 0.385 nan 8.290 nan 0.000 0.518 6 T N 2.691 117.406 114.554 0.268 0.000 3.031 6 T HA 0.361 4.711 4.350 0.000 0.000 0.305 6 T C -0.142 174.636 174.700 0.129 0.000 0.985 6 T CA -0.436 61.788 62.100 0.207 0.000 1.008 6 T CB 1.412 70.350 68.868 0.117 0.000 1.005 6 T HN 0.568 nan 8.240 nan 0.000 0.444 7 M N 4.277 123.893 119.600 0.027 0.000 2.359 7 M HA 0.712 5.192 4.480 0.000 0.000 0.322 7 M C -1.009 175.365 176.300 0.124 0.000 1.166 7 M CA -0.696 54.609 55.300 0.008 0.000 1.067 7 M CB 1.309 33.822 32.600 -0.145 0.000 1.523 7 M HN 0.729 nan 8.290 nan 0.000 0.467 8 M N 3.916 123.620 119.600 0.173 0.000 2.224 8 M HA 0.264 4.744 4.480 0.000 0.000 0.281 8 M C -1.442 175.029 176.300 0.285 0.000 1.025 8 M CA -0.499 54.922 55.300 0.201 0.000 0.954 8 M CB 2.062 34.719 32.600 0.094 0.000 1.639 8 M HN 0.775 nan 8.290 nan 0.000 0.461 9 Q N 3.549 123.492 119.800 0.238 0.000 2.324 9 Q HA 0.052 4.392 4.340 0.000 0.000 0.257 9 Q C -1.588 174.412 176.000 0.000 0.000 1.080 9 Q CA -0.030 55.695 55.803 -0.130 0.000 0.907 9 Q CB 0.491 28.882 28.738 -0.578 0.000 1.274 9 Q HN 0.781 nan 8.270 nan 0.000 0.434 10 Y N 7.241 127.553 120.300 0.020 0.000 2.830 10 Y HA 0.151 4.702 4.550 0.000 0.000 0.371 10 Y C -1.496 174.480 175.900 0.128 0.000 1.246 10 Y CA -0.123 58.101 58.100 0.208 0.000 1.890 10 Y CB -0.412 38.179 38.460 0.219 0.000 1.995 10 Y HN 0.566 nan 8.280 nan 0.000 0.430 11 Y N -0.750 119.247 120.300 -0.505 0.000 2.841 11 Y HA 0.470 5.020 4.550 0.000 0.000 0.373 11 Y C -1.807 173.860 175.900 -0.387 0.000 1.170 11 Y CA -1.909 55.709 58.100 -0.804 0.000 1.196 11 Y CB 0.454 38.559 38.460 -0.592 0.000 1.433 11 Y HN 0.168 nan 8.280 nan 0.000 0.479 12 E N 1.406 121.474 120.200 -0.221 0.000 2.429 12 E HA 0.250 4.600 4.350 0.000 0.000 0.276 12 E C -0.352 176.376 176.600 0.214 0.000 0.953 12 E CA -1.047 55.414 56.400 0.100 0.000 0.787 12 E CB 1.416 31.158 29.700 0.070 0.000 1.307 12 E HN 0.828 nan 8.360 nan 0.000 0.458 13 W N 1.521 122.907 121.300 0.142 0.000 2.338 13 W HA -0.151 4.509 4.660 0.000 0.000 0.304 13 W C 0.279 176.681 176.519 -0.195 0.000 1.212 13 W CA 1.574 58.908 57.345 -0.018 0.000 1.264 13 W CB 0.063 29.435 29.460 -0.147 0.000 1.142 13 W HN 0.684 nan 8.180 nan 0.000 0.512 14 H N 0.481 119.674 119.070 0.205 0.000 2.567 14 H HA 0.183 4.739 4.556 0.000 0.000 0.294 14 H C 0.780 176.082 175.328 -0.043 0.000 1.050 14 H CA 0.069 56.157 56.048 0.066 0.000 1.168 14 H CB -0.616 29.212 29.762 0.110 0.000 1.422 14 H HN -0.002 nan 8.280 nan 0.000 0.562 15 L N 1.520 122.715 121.223 -0.047 0.000 2.499 15 L HA -0.070 4.270 4.340 0.000 0.000 0.281 15 L C 0.969 177.748 176.870 -0.151 0.000 1.234 15 L CA 0.392 55.147 54.840 -0.142 0.000 0.839 15 L CB 0.600 42.453 42.059 -0.343 0.000 1.104 15 L HN 0.142 nan 8.230 nan 0.000 0.500 16 E N 2.049 122.174 120.200 -0.126 0.000 2.360 16 E HA -0.049 4.301 4.350 0.000 0.000 0.269 16 E C -0.285 176.201 176.600 -0.190 0.000 1.022 16 E CA -0.100 56.229 56.400 -0.119 0.000 0.887 16 E CB 0.585 30.241 29.700 -0.074 0.000 0.990 16 E HN 0.305 nan 8.360 nan 0.000 0.426 17 N N 2.616 121.204 118.700 -0.188 0.000 3.303 17 N HA -0.045 4.695 4.740 0.000 0.000 0.304 17 N C -0.238 175.169 175.510 -0.171 0.000 1.302 17 N CA -0.113 52.796 53.050 -0.235 0.000 1.213 17 N CB -0.037 38.315 38.487 -0.225 0.000 1.481 17 N HN 0.272 nan 8.380 nan 0.000 0.546 18 D N -0.317 119.993 120.400 -0.150 0.000 2.369 18 D HA 0.163 4.804 4.640 0.000 0.000 0.211 18 D C 1.241 177.486 176.300 -0.092 0.000 1.077 18 D CA 0.231 54.173 54.000 -0.097 0.000 0.842 18 D CB -0.425 40.338 40.800 -0.062 0.000 0.947 18 D HN 0.249 nan 8.370 nan 0.000 0.509 19 G N 0.576 109.291 108.800 -0.141 0.000 2.168 19 G HA2 -0.319 3.641 3.960 0.000 0.000 0.257 19 G HA3 -0.319 3.641 3.960 0.000 0.000 0.257 19 G C 0.787 175.655 174.900 -0.053 0.000 0.997 19 G CA 0.347 45.374 45.100 -0.121 0.000 0.708 19 G HN 0.357 nan 8.290 nan 0.000 0.520 20 Q N -1.025 118.760 119.800 -0.026 0.000 2.198 20 Q HA 0.206 4.546 4.340 0.000 0.000 0.209 20 Q C 1.473 177.527 176.000 0.089 0.000 0.848 20 Q CA 0.131 55.955 55.803 0.034 0.000 0.974 20 Q CB 0.236 28.992 28.738 0.030 0.000 1.115 20 Q HN 0.730 nan 8.270 nan 0.000 0.494 21 H N -0.519 118.503 119.070 -0.081 0.000 2.357 21 H HA -0.097 4.459 4.556 0.000 0.000 0.301 21 H C 1.329 176.730 175.328 0.122 0.000 1.082 21 H CA 1.792 57.816 56.048 -0.039 0.000 1.342 21 H CB 0.032 29.702 29.762 -0.152 0.000 1.389 21 H HN 0.274 nan 8.280 nan 0.000 0.511 22 W N 0.481 121.857 121.300 0.127 0.000 2.363 22 W HA -0.175 4.485 4.660 0.000 0.000 0.296 22 W C 2.125 178.653 176.519 0.014 0.000 1.212 22 W CA 0.307 57.670 57.345 0.030 0.000 1.260 22 W CB -0.092 29.397 29.460 0.049 0.000 1.131 22 W HN 0.197 nan 8.180 nan 0.000 0.530 23 N N 0.366 119.216 118.700 0.250 0.000 2.120 23 N HA -0.112 4.628 4.740 0.000 0.000 0.188 23 N C 1.611 177.215 175.510 0.155 0.000 1.024 23 N CA 1.220 54.359 53.050 0.149 0.000 0.852 23 N CB -0.594 37.944 38.487 0.085 0.000 1.003 23 N HN 0.211 nan 8.380 nan 0.000 0.424 24 R N 0.252 120.829 120.500 0.127 0.000 2.073 24 R HA -0.086 4.254 4.340 0.000 0.000 0.234 24 R C 2.043 178.417 176.300 0.125 0.000 1.134 24 R CA 0.791 56.967 56.100 0.126 0.000 0.952 24 R CB -0.555 29.826 30.300 0.135 0.000 0.850 24 R HN 0.132 nan 8.270 nan 0.000 0.433 25 L N 0.808 122.067 121.223 0.061 0.000 2.012 25 L HA -0.250 4.090 4.340 0.000 0.000 0.210 25 L C 2.422 179.235 176.870 -0.095 0.000 1.073 25 L CA 2.004 56.728 54.840 -0.194 0.000 0.748 25 L CB -0.980 40.958 42.059 -0.201 0.000 0.891 25 L HN 0.295 nan 8.230 nan 0.000 0.431 26 H N -0.545 118.495 119.070 -0.050 0.000 2.352 26 H HA -0.166 4.390 4.556 0.000 0.000 0.299 26 H C 1.374 176.683 175.328 -0.032 0.000 1.097 26 H CA 2.102 58.124 56.048 -0.044 0.000 1.311 26 H CB -0.037 29.720 29.762 -0.009 0.000 1.377 26 H HN 0.423 nan 8.280 nan 0.000 0.504 27 D N -0.044 120.433 120.400 0.128 0.000 2.317 27 D HA -0.076 4.564 4.640 0.000 0.000 0.211 27 D C 1.531 177.828 176.300 -0.005 0.000 0.966 27 D CA 0.721 54.763 54.000 0.070 0.000 0.876 27 D CB -0.283 40.601 40.800 0.140 0.000 0.927 27 D HN 0.415 nan 8.370 nan 0.000 0.519 28 D N -0.161 120.236 120.400 -0.004 0.000 2.354 28 D HA 0.143 4.783 4.640 0.000 0.000 0.209 28 D C 1.918 178.194 176.300 -0.041 0.000 1.015 28 D CA 0.394 54.412 54.000 0.031 0.000 0.867 28 D CB 0.206 41.090 40.800 0.140 0.000 0.933 28 D HN -0.005 nan 8.370 nan 0.000 0.520 29 A N 1.098 123.838 122.820 -0.133 0.000 1.870 29 A HA -0.235 4.085 4.320 0.000 0.000 0.219 29 A C 2.379 179.902 177.584 -0.101 0.000 1.224 29 A CA 2.814 54.759 52.037 -0.154 0.000 0.650 29 A CB -1.263 17.608 19.000 -0.215 0.000 0.836 29 A HN 0.287 nan 8.150 nan 0.000 0.454 30 A N -0.694 122.070 122.820 -0.093 0.000 1.883 30 A HA 0.104 4.424 4.320 0.000 0.000 0.217 30 A C 2.560 180.129 177.584 -0.025 0.000 1.186 30 A CA 2.648 54.649 52.037 -0.059 0.000 0.624 30 A CB -1.171 17.797 19.000 -0.055 0.000 0.822 30 A HN 1.320 nan 8.150 nan 0.000 0.444 31 A N -0.452 122.368 122.820 0.000 0.000 1.902 31 A HA -0.036 4.284 4.320 0.000 0.000 0.217 31 A C 2.184 179.794 177.584 0.044 0.000 1.181 31 A CA 1.516 53.577 52.037 0.039 0.000 0.623 31 A CB -0.594 18.456 19.000 0.083 0.000 0.818 31 A HN 0.479 nan 8.150 nan 0.000 0.443 32 L N -0.894 120.344 121.223 0.025 0.000 2.046 32 L HA -0.155 4.185 4.340 0.000 0.000 0.208 32 L C 2.936 179.789 176.870 -0.028 0.000 1.077 32 L CA 1.483 56.319 54.840 -0.008 0.000 0.747 32 L CB -0.432 41.602 42.059 -0.041 0.000 0.896 32 L HN 0.497 nan 8.230 nan 0.000 0.432 33 S N -0.398 115.281 115.700 -0.035 0.000 2.348 33 S HA -0.269 4.202 4.470 0.000 0.000 0.221 33 S C 1.917 176.507 174.600 -0.017 0.000 1.033 33 S CA 1.702 59.881 58.200 -0.034 0.000 1.010 33 S CB -0.353 62.819 63.200 -0.046 0.000 0.891 33 S HN 0.511 nan 8.310 nan 0.000 0.442 34 D N 0.770 121.164 120.400 -0.010 0.000 2.158 34 D HA -0.134 4.506 4.640 0.000 0.000 0.197 34 D C 1.835 178.143 176.300 0.012 0.000 0.995 34 D CA 1.369 55.369 54.000 -0.000 0.000 0.846 34 D CB -0.267 40.536 40.800 0.005 0.000 0.941 34 D HN 0.491 nan 8.370 nan 0.000 0.456 35 A N -0.452 122.381 122.820 0.022 0.000 2.119 35 A HA 0.262 4.582 4.320 0.000 0.000 0.217 35 A C 1.867 179.464 177.584 0.023 0.000 1.153 35 A CA 1.652 53.711 52.037 0.037 0.000 0.692 35 A CB -0.134 18.907 19.000 0.068 0.000 0.799 35 A HN 0.507 nan 8.150 nan 0.000 0.458 36 G N -1.839 106.966 108.800 0.009 0.000 2.183 36 G HA2 -0.097 3.863 3.960 0.000 0.000 0.168 36 G HA3 -0.097 3.863 3.960 0.000 0.000 0.168 36 G C -0.120 174.785 174.900 0.008 0.000 1.008 36 G CA -0.104 45.005 45.100 0.016 0.000 0.677 36 G HN 0.212 nan 8.290 nan 0.000 0.498 37 I N 2.653 123.211 120.570 -0.019 0.000 2.441 37 I HA 0.359 4.529 4.170 0.000 0.000 0.287 37 I C 1.709 177.814 176.117 -0.020 0.000 1.049 37 I CA 1.037 62.322 61.300 -0.025 0.000 1.381 37 I CB 0.902 38.862 38.000 -0.065 0.000 1.409 37 I HN 0.287 nan 8.210 nan 0.000 0.523 38 T N 1.590 116.145 114.554 0.001 0.000 2.975 38 T HA 0.563 4.913 4.350 0.000 0.000 0.257 38 T C 0.382 175.048 174.700 -0.056 0.000 1.003 38 T CA -0.075 62.018 62.100 -0.012 0.000 0.932 38 T CB 0.550 69.432 68.868 0.024 0.000 1.087 38 T HN 0.654 nan 8.240 nan 0.000 0.512 39 A N 1.110 123.884 122.820 -0.077 0.000 2.520 39 A HA 0.715 5.035 4.320 0.000 0.000 0.298 39 A C -1.493 175.974 177.584 -0.195 0.000 1.051 39 A CA -0.788 51.097 52.037 -0.253 0.000 0.690 39 A CB 1.279 20.074 19.000 -0.341 0.000 1.281 39 A HN 0.267 nan 8.150 nan 0.000 0.402 40 I N 1.699 122.121 120.570 -0.246 0.000 2.465 40 I HA 0.329 4.499 4.170 0.000 0.000 0.291 40 I C -1.142 175.054 176.117 0.131 0.000 1.014 40 I CA -0.336 60.950 61.300 -0.023 0.000 1.093 40 I CB 1.683 39.652 38.000 -0.053 0.000 1.267 40 I HN 0.887 nan 8.210 nan 0.000 0.431 41 W N 9.846 131.244 121.300 0.163 0.000 2.291 41 W HA 0.559 5.219 4.660 0.000 0.000 0.312 41 W C -0.630 176.108 176.519 0.364 0.000 1.061 41 W CA -1.656 55.883 57.345 0.324 0.000 1.296 41 W CB 0.235 29.951 29.460 0.426 0.000 1.223 41 W HN 0.374 nan 8.180 nan 0.000 0.421 42 I N 6.312 127.237 120.570 0.592 0.000 2.577 42 I HA 0.606 4.776 4.170 0.000 0.000 0.300 42 I C -1.850 174.420 176.117 0.256 0.000 0.990 42 I CA -2.562 58.957 61.300 0.366 0.000 1.283 42 I CB 1.265 39.431 38.000 0.277 0.000 1.411 42 I HN 0.208 nan 8.210 nan 0.000 0.515 43 P HA 0.251 nan 4.420 nan 0.000 0.273 43 P C -2.639 174.436 177.300 -0.376 0.000 1.250 43 P CA -1.512 61.048 63.100 -0.900 0.000 0.793 43 P CB -0.592 29.855 31.700 -2.088 0.000 1.011 44 P HA -0.043 nan 4.420 nan 0.000 0.258 44 P C 0.383 177.347 177.300 -0.560 0.000 1.172 44 P CA 0.825 63.554 63.100 -0.619 0.000 0.762 44 P CB -0.235 31.045 31.700 -0.699 0.000 0.764 45 A N 3.625 126.158 122.820 -0.478 0.000 2.275 45 A HA 0.098 4.418 4.320 0.000 0.000 0.212 45 A C 0.174 177.802 177.584 0.074 0.000 1.201 45 A CA 0.363 52.445 52.037 0.075 0.000 0.843 45 A CB -0.789 18.369 19.000 0.263 0.000 0.873 45 A HN 0.565 nan 8.150 nan 0.000 0.492 46 Y N -2.262 118.184 120.300 0.242 0.000 2.432 46 Y HA 0.676 5.226 4.550 0.000 0.000 0.322 46 Y C 0.362 176.354 175.900 0.153 0.000 1.246 46 Y CA -2.601 55.615 58.100 0.193 0.000 1.268 46 Y CB 0.324 38.823 38.460 0.064 0.000 1.276 46 Y HN -0.111 nan 8.280 nan 0.000 0.499 47 K N 1.217 121.844 120.400 0.377 0.000 2.453 47 K HA 0.299 4.619 4.320 0.000 0.000 0.280 47 K C 0.092 176.878 176.600 0.309 0.000 1.045 47 K CA 0.590 57.067 56.287 0.316 0.000 1.059 47 K CB -0.250 32.495 32.500 0.408 0.000 0.901 47 K HN 0.951 nan 8.250 nan 0.000 0.475 48 G N 2.608 111.516 108.800 0.180 0.000 2.642 48 G HA2 0.043 4.003 3.960 0.000 0.000 0.291 48 G HA3 0.043 4.003 3.960 0.000 0.000 0.291 48 G C 0.600 175.572 174.900 0.121 0.000 1.345 48 G CA -0.555 44.635 45.100 0.150 0.000 1.043 48 G HN 0.829 nan 8.290 nan 0.000 0.528 49 N N -1.180 117.569 118.700 0.082 0.000 2.184 49 N HA -0.156 4.584 4.740 0.000 0.000 0.190 49 N C 0.754 176.218 175.510 -0.076 0.000 1.011 49 N CA 1.538 54.589 53.050 0.002 0.000 0.867 49 N CB 0.001 38.481 38.487 -0.013 0.000 0.993 49 N HN 0.528 nan 8.380 nan 0.000 0.433 50 S N -2.367 113.292 115.700 -0.068 0.000 2.643 50 S HA 0.088 4.558 4.470 0.000 0.000 0.270 50 S C 0.380 174.921 174.600 -0.097 0.000 1.166 50 S CA -0.862 57.283 58.200 -0.091 0.000 0.815 50 S CB 1.644 64.782 63.200 -0.104 0.000 1.139 50 S HN 0.183 nan 8.310 nan 0.000 0.472 51 Q N 0.263 120.002 119.800 -0.103 0.000 2.135 51 Q HA -0.090 4.250 4.340 0.000 0.000 0.204 51 Q C 1.863 177.738 176.000 -0.209 0.000 0.981 51 Q CA 1.866 57.591 55.803 -0.129 0.000 0.856 51 Q CB -0.568 28.104 28.738 -0.109 0.000 0.902 51 Q HN 0.916 nan 8.270 nan 0.000 0.425 52 A N 0.565 123.265 122.820 -0.200 0.000 2.238 52 A HA -0.034 4.286 4.320 0.000 0.000 0.208 52 A C 0.465 177.865 177.584 -0.307 0.000 1.177 52 A CA 0.043 51.927 52.037 -0.256 0.000 0.804 52 A CB -0.169 18.717 19.000 -0.191 0.000 0.823 52 A HN 0.416 nan 8.150 nan 0.000 0.482 53 D N 0.029 120.276 120.400 -0.255 0.000 2.488 53 D HA 0.058 4.698 4.640 0.000 0.000 0.238 53 D C 1.033 177.107 176.300 -0.378 0.000 1.138 53 D CA 0.102 53.952 54.000 -0.249 0.000 0.873 53 D CB 1.184 41.902 40.800 -0.136 0.000 1.183 53 D HN 0.038 nan 8.370 nan 0.000 0.458 54 V N 3.439 123.075 119.914 -0.462 0.000 2.759 54 V HA -0.031 4.089 4.120 0.000 0.000 0.256 54 V C 1.819 177.696 176.094 -0.363 0.000 1.080 54 V CA 1.821 63.811 62.300 -0.517 0.000 1.101 54 V CB -0.175 31.142 31.823 -0.845 0.000 0.698 54 V HN 0.957 nan 8.190 nan 0.000 0.477 55 G N -2.099 106.510 108.800 -0.318 0.000 2.421 55 G HA2 -0.225 3.735 3.960 0.000 0.000 0.188 55 G HA3 -0.225 3.735 3.960 0.000 0.000 0.188 55 G C 0.484 175.166 174.900 -0.363 0.000 1.001 55 G CA 0.125 45.003 45.100 -0.369 0.000 0.693 55 G HN 0.392 nan 8.290 nan 0.000 0.479 56 Y N 1.300 121.658 120.300 0.097 0.000 2.544 56 Y HA 0.362 4.912 4.550 0.000 0.000 0.286 56 Y C 2.337 178.380 175.900 0.238 0.000 1.141 56 Y CA 0.743 58.960 58.100 0.194 0.000 1.299 56 Y CB 0.334 38.951 38.460 0.263 0.000 1.030 56 Y HN 0.307 nan 8.280 nan 0.000 0.543 57 G N 0.599 109.541 108.800 0.236 0.000 3.717 57 G HA2 0.419 4.379 3.960 0.000 0.000 0.258 57 G HA3 0.419 4.379 3.960 0.000 0.000 0.258 57 G C -0.009 174.999 174.900 0.181 0.000 1.088 57 G CA -0.203 45.023 45.100 0.209 0.000 1.737 57 G HN 0.309 nan 8.290 nan 0.000 0.648 58 A N 0.640 123.556 122.820 0.161 0.000 2.522 58 A HA 0.334 4.654 4.320 0.000 0.000 0.256 58 A C 0.508 178.163 177.584 0.118 0.000 1.086 58 A CA -0.066 52.036 52.037 0.108 0.000 0.763 58 A CB 0.353 19.323 19.000 -0.050 0.000 1.024 58 A HN 0.706 nan 8.150 nan 0.000 0.502 59 Y N 1.988 122.344 120.300 0.093 0.000 2.333 59 Y HA 0.245 4.795 4.550 0.000 0.000 0.287 59 Y C 0.207 176.236 175.900 0.215 0.000 1.149 59 Y CA 1.035 59.265 58.100 0.217 0.000 1.193 59 Y CB 0.525 39.141 38.460 0.259 0.000 1.175 59 Y HN 0.556 nan 8.280 nan 0.000 0.518 60 D N 0.375 120.750 120.400 -0.041 0.000 2.469 60 D HA 0.229 4.869 4.640 0.000 0.000 0.251 60 D C 0.337 176.490 176.300 -0.244 0.000 1.173 60 D CA -0.140 53.697 54.000 -0.270 0.000 0.882 60 D CB 0.811 41.584 40.800 -0.045 0.000 1.129 60 D HN 0.351 nan 8.370 nan 0.000 0.549 61 L N 2.671 123.498 121.223 -0.659 0.000 2.353 61 L HA -0.105 4.235 4.340 0.000 0.000 0.220 61 L C 0.924 177.582 176.870 -0.353 0.000 1.133 61 L CA 0.812 55.067 54.840 -0.975 0.000 0.798 61 L CB -0.287 40.504 42.059 -2.114 0.000 0.922 61 L HN 0.504 nan 8.230 nan 0.000 0.445 62 Y N -1.513 118.697 120.300 -0.149 0.000 2.457 62 Y HA 0.084 4.634 4.550 0.000 0.000 0.263 62 Y C 0.725 176.843 175.900 0.363 0.000 1.164 62 Y CA -0.387 57.705 58.100 -0.013 0.000 1.274 62 Y CB 0.208 38.501 38.460 -0.279 0.000 1.097 62 Y HN 0.006 nan 8.280 nan 0.000 0.523 63 D N 0.718 121.419 120.400 0.501 0.000 2.473 63 D HA 0.206 4.846 4.640 0.000 0.000 0.226 63 D C -0.245 176.355 176.300 0.499 0.000 1.089 63 D CA -0.111 54.260 54.000 0.617 0.000 0.883 63 D CB 0.417 41.578 40.800 0.601 0.000 1.029 63 D HN 0.205 nan 8.370 nan 0.000 0.517 64 L N 3.130 124.636 121.223 0.470 0.000 2.888 64 L HA 0.354 4.694 4.340 0.000 0.000 0.237 64 L C 1.232 178.278 176.870 0.293 0.000 1.288 64 L CA -0.315 54.766 54.840 0.402 0.000 1.110 64 L CB -0.244 42.046 42.059 0.385 0.000 1.441 64 L HN 0.664 nan 8.230 nan 0.000 0.474 65 G N 1.071 110.027 108.800 0.261 0.000 2.303 65 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 65 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 65 G C 0.385 175.337 174.900 0.087 0.000 1.106 65 G CA 0.528 45.743 45.100 0.193 0.000 0.900 65 G HN 0.632 nan 8.290 nan 0.000 0.495 66 E N -1.450 118.733 120.200 -0.028 0.000 2.441 66 E HA 0.392 4.742 4.350 0.000 0.000 0.212 66 E C 0.118 176.422 176.600 -0.495 0.000 0.840 66 E CA -0.239 55.967 56.400 -0.324 0.000 1.143 66 E CB 0.482 29.854 29.700 -0.547 0.000 1.153 66 E HN 0.354 nan 8.360 nan 0.000 0.539 67 F N 0.969 121.046 119.950 0.212 0.000 2.556 67 F HA 0.381 4.908 4.527 0.000 0.000 0.327 67 F C 0.243 176.139 175.800 0.161 0.000 1.059 67 F CA -1.350 56.760 58.000 0.182 0.000 0.953 67 F CB 0.863 39.987 39.000 0.207 0.000 1.227 67 F HN -0.199 nan 8.300 nan 0.000 0.478 68 N N 2.514 121.408 118.700 0.322 0.000 2.448 68 N HA 0.176 4.916 4.740 0.000 0.000 0.250 68 N C -1.304 174.330 175.510 0.207 0.000 1.136 68 N CA 0.105 53.278 53.050 0.205 0.000 0.953 68 N CB -0.098 38.478 38.487 0.148 0.000 1.251 68 N HN 0.643 nan 8.380 nan 0.000 0.502 69 Q N 1.791 121.709 119.800 0.195 0.000 2.416 69 Q HA 0.325 4.665 4.340 0.000 0.000 0.281 69 Q C -0.362 175.659 176.000 0.035 0.000 1.067 69 Q CA -0.957 54.937 55.803 0.153 0.000 0.809 69 Q CB 1.675 30.602 28.738 0.315 0.000 1.418 69 Q HN 0.194 nan 8.270 nan 0.000 0.411 70 K N -0.242 120.096 120.400 -0.103 0.000 3.088 70 K HA -0.240 4.080 4.320 0.000 0.000 0.273 70 K C 0.509 177.060 176.600 -0.082 0.000 1.111 70 K CA 1.143 57.331 56.287 -0.166 0.000 0.803 70 K CB -2.118 30.259 32.500 -0.205 0.000 1.226 70 K HN 1.244 nan 8.250 nan 0.000 0.485 71 G N -1.374 107.402 108.800 -0.041 0.000 2.143 71 G HA2 -0.298 3.662 3.960 0.000 0.000 0.249 71 G HA3 -0.298 3.662 3.960 0.000 0.000 0.249 71 G C 0.092 174.986 174.900 -0.010 0.000 0.981 71 G CA 1.102 46.186 45.100 -0.028 0.000 0.665 71 G HN 0.939 nan 8.290 nan 0.000 0.528 72 T N -2.563 111.999 114.554 0.014 0.000 2.830 72 T HA 0.499 4.849 4.350 0.000 0.000 0.322 72 T C 0.968 175.708 174.700 0.068 0.000 1.501 72 T CA 0.446 62.561 62.100 0.025 0.000 1.036 72 T CB 1.510 70.376 68.868 -0.004 0.000 1.379 72 T HN 0.523 nan 8.240 nan 0.000 0.493 73 V N 2.752 122.706 119.914 0.066 0.000 2.326 73 V HA 0.213 4.334 4.120 0.000 0.000 0.238 73 V C 1.541 177.689 176.094 0.089 0.000 1.038 73 V CA 1.189 63.543 62.300 0.091 0.000 1.032 73 V CB -0.548 31.316 31.823 0.068 0.000 0.675 73 V HN 0.884 nan 8.190 nan 0.000 0.467 74 R N 1.684 122.221 120.500 0.062 0.000 2.774 74 R HA 0.251 4.591 4.340 0.000 0.000 0.269 74 R C 0.372 176.699 176.300 0.045 0.000 1.068 74 R CA 0.352 56.494 56.100 0.069 0.000 1.180 74 R CB 0.072 30.396 30.300 0.040 0.000 1.077 74 R HN 0.443 nan 8.270 nan 0.000 0.513 75 T N -1.826 112.762 114.554 0.057 0.000 2.833 75 T HA 0.115 4.465 4.350 0.000 0.000 0.292 75 T C 1.072 175.640 174.700 -0.219 0.000 1.031 75 T CA -0.551 61.534 62.100 -0.025 0.000 0.937 75 T CB 0.712 69.628 68.868 0.080 0.000 1.256 75 T HN 0.773 nan 8.240 nan 0.000 0.551 76 K N -0.722 119.395 120.400 -0.472 0.000 2.147 76 K HA -0.127 4.193 4.320 0.000 0.000 0.205 76 K C 1.616 177.718 176.600 -0.831 0.000 1.049 76 K CA 1.323 57.178 56.287 -0.720 0.000 0.936 76 K CB -0.348 31.516 32.500 -1.060 0.000 0.722 76 K HN 0.691 nan 8.250 nan 0.000 0.446 77 Y N -0.480 119.527 120.300 -0.490 0.000 2.490 77 Y HA 0.237 4.787 4.550 0.000 0.000 0.285 77 Y C 1.299 176.744 175.900 -0.757 0.000 1.117 77 Y CA 0.491 58.091 58.100 -0.833 0.000 1.262 77 Y CB 0.575 38.056 38.460 -1.633 0.000 1.043 77 Y HN 0.276 nan 8.280 nan 0.000 0.553 78 G N -0.658 107.999 108.800 -0.239 0.000 2.340 78 G HA2 0.185 4.145 3.960 0.000 0.000 0.282 78 G HA3 0.185 4.145 3.960 0.000 0.000 0.282 78 G C -0.702 174.383 174.900 0.308 0.000 1.312 78 G CA -0.611 44.534 45.100 0.075 0.000 0.942 78 G HN 0.183 nan 8.290 nan 0.000 0.495 79 T N -1.565 113.179 114.554 0.318 0.000 2.881 79 T HA 0.551 4.901 4.350 0.000 0.000 0.278 79 T C 1.414 176.251 174.700 0.229 0.000 0.982 79 T CA 0.560 62.797 62.100 0.229 0.000 0.989 79 T CB 1.928 70.870 68.868 0.123 0.000 1.058 79 T HN 0.849 nan 8.240 nan 0.000 0.529 80 K N 0.394 120.869 120.400 0.126 0.000 2.063 80 K HA -0.097 4.223 4.320 0.000 0.000 0.208 80 K C 2.423 179.017 176.600 -0.011 0.000 1.048 80 K CA 1.401 57.720 56.287 0.054 0.000 0.928 80 K CB -0.873 31.660 32.500 0.055 0.000 0.713 80 K HN 0.729 nan 8.250 nan 0.000 0.442 81 A N 0.911 123.740 122.820 0.014 0.000 1.933 81 A HA -0.206 4.114 4.320 0.000 0.000 0.218 81 A C 1.955 179.526 177.584 -0.021 0.000 1.175 81 A CA 1.534 53.566 52.037 -0.008 0.000 0.628 81 A CB -0.448 18.556 19.000 0.007 0.000 0.814 81 A HN 0.502 nan 8.150 nan 0.000 0.444 82 Q N -1.127 118.692 119.800 0.031 0.000 2.172 82 Q HA -0.070 4.271 4.340 0.000 0.000 0.200 82 Q C 2.034 178.020 176.000 -0.024 0.000 0.964 82 Q CA 1.198 57.037 55.803 0.060 0.000 0.855 82 Q CB -0.291 28.566 28.738 0.199 0.000 0.918 82 Q HN 0.603 nan 8.270 nan 0.000 0.444 83 L N 1.266 122.335 121.223 -0.257 0.000 2.027 83 L HA -0.140 4.200 4.340 0.000 0.000 0.206 83 L C 1.780 178.397 176.870 -0.421 0.000 1.074 83 L CA 1.846 56.229 54.840 -0.760 0.000 0.745 83 L CB -0.279 41.086 42.059 -1.157 0.000 0.898 83 L HN 0.090 nan 8.230 nan 0.000 0.433 84 E N -0.481 119.559 120.200 -0.267 0.000 2.110 84 E HA -0.273 4.077 4.350 0.000 0.000 0.193 84 E C 2.277 178.802 176.600 -0.125 0.000 0.988 84 E CA 1.254 57.539 56.400 -0.190 0.000 0.804 84 E CB -0.253 29.367 29.700 -0.133 0.000 0.745 84 E HN 0.480 nan 8.360 nan 0.000 0.458 85 R N 0.928 121.377 120.500 -0.085 0.000 2.075 85 R HA -0.105 4.235 4.340 0.000 0.000 0.232 85 R C 2.265 178.612 176.300 0.078 0.000 1.126 85 R CA 1.279 57.368 56.100 -0.019 0.000 0.963 85 R CB -0.182 30.078 30.300 -0.068 0.000 0.858 85 R HN 0.144 nan 8.270 nan 0.000 0.435 86 A N 1.156 123.993 122.820 0.028 0.000 1.877 86 A HA -0.125 4.195 4.320 0.000 0.000 0.216 86 A C 2.173 179.720 177.584 -0.061 0.000 1.186 86 A CA 1.434 53.507 52.037 0.060 0.000 0.620 86 A CB -0.518 18.495 19.000 0.022 0.000 0.822 86 A HN 0.377 nan 8.150 nan 0.000 0.443 87 I N -0.308 120.175 120.570 -0.145 0.000 2.286 87 I HA -0.211 3.959 4.170 0.000 0.000 0.248 87 I C 2.673 178.717 176.117 -0.122 0.000 1.115 87 I CA 1.085 62.285 61.300 -0.167 0.000 1.392 87 I CB -0.605 37.264 38.000 -0.219 0.000 1.065 87 I HN 0.417 nan 8.210 nan 0.000 0.418 88 G N -0.361 108.388 108.800 -0.086 0.000 2.418 88 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 88 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 88 G C 1.772 176.633 174.900 -0.065 0.000 1.158 88 G CA 1.062 46.123 45.100 -0.064 0.000 0.771 88 G HN 0.390 nan 8.290 nan 0.000 0.545 89 S N -0.066 115.599 115.700 -0.059 0.000 2.368 89 S HA -0.009 4.461 4.470 0.000 0.000 0.225 89 S C 2.447 176.953 174.600 -0.156 0.000 1.030 89 S CA 1.052 59.162 58.200 -0.150 0.000 0.999 89 S CB -0.266 62.726 63.200 -0.346 0.000 0.844 89 S HN 0.342 nan 8.310 nan 0.000 0.459 90 L N 0.965 122.100 121.223 -0.147 0.000 2.017 90 L HA -0.106 4.234 4.340 0.000 0.000 0.208 90 L C 2.803 179.600 176.870 -0.123 0.000 1.073 90 L CA 1.215 55.967 54.840 -0.146 0.000 0.745 90 L CB -0.529 41.436 42.059 -0.157 0.000 0.894 90 L HN 0.235 nan 8.230 nan 0.000 0.432 91 K N 0.331 120.663 120.400 -0.112 0.000 2.032 91 K HA -0.145 4.175 4.320 0.000 0.000 0.209 91 K C 2.266 178.816 176.600 -0.083 0.000 1.048 91 K CA 1.856 58.085 56.287 -0.096 0.000 0.927 91 K CB -0.685 31.761 32.500 -0.091 0.000 0.712 91 K HN 0.428 nan 8.250 nan 0.000 0.441 92 S N 1.093 116.744 115.700 -0.082 0.000 2.469 92 S HA -0.047 4.423 4.470 0.000 0.000 0.238 92 S C 1.209 175.765 174.600 -0.073 0.000 0.998 92 S CA 0.791 58.949 58.200 -0.071 0.000 0.957 92 S CB -0.128 63.032 63.200 -0.067 0.000 0.764 92 S HN 0.192 nan 8.310 nan 0.000 0.514 93 N N 1.519 120.168 118.700 -0.086 0.000 2.273 93 N HA 0.104 4.844 4.740 0.000 0.000 0.231 93 N C -0.983 174.483 175.510 -0.074 0.000 1.134 93 N CA 0.236 53.238 53.050 -0.081 0.000 0.856 93 N CB 0.217 38.646 38.487 -0.097 0.000 1.068 93 N HN 0.308 nan 8.380 nan 0.000 0.510 94 D N 0.860 121.217 120.400 -0.072 0.000 2.699 94 D HA -0.183 4.457 4.640 0.000 0.000 0.239 94 D C -0.262 175.994 176.300 -0.074 0.000 1.136 94 D CA 0.797 54.758 54.000 -0.066 0.000 0.668 94 D CB -1.320 39.448 40.800 -0.053 0.000 1.060 94 D HN 0.434 nan 8.370 nan 0.000 0.429 95 I N 0.643 121.157 120.570 -0.094 0.000 2.436 95 I HA 0.157 4.327 4.170 0.000 0.000 0.289 95 I C 0.689 176.721 176.117 -0.142 0.000 1.010 95 I CA -0.755 60.477 61.300 -0.114 0.000 1.098 95 I CB 1.466 39.391 38.000 -0.126 0.000 1.266 95 I HN -0.194 nan 8.210 nan 0.000 0.434 96 N N 4.764 123.361 118.700 -0.172 0.000 2.482 96 N HA 0.285 5.025 4.740 0.000 0.000 0.260 96 N C -0.704 174.599 175.510 -0.345 0.000 1.236 96 N CA -0.105 52.815 53.050 -0.216 0.000 0.938 96 N CB 2.025 40.391 38.487 -0.201 0.000 1.128 96 N HN 0.204 nan 8.380 nan 0.000 0.448 97 V N 2.839 122.604 119.914 -0.248 0.000 2.444 97 V HA 0.290 4.410 4.120 0.000 0.000 0.294 97 V C -1.084 175.018 176.094 0.015 0.000 1.022 97 V CA -0.729 61.460 62.300 -0.185 0.000 0.850 97 V CB 0.568 32.313 31.823 -0.130 0.000 0.992 97 V HN 0.418 nan 8.190 nan 0.000 0.426 98 Y N 2.331 122.704 120.300 0.122 0.000 2.335 98 Y HA 0.726 5.276 4.550 0.000 0.000 0.338 98 Y C 0.778 176.831 175.900 0.255 0.000 0.977 98 Y CA -1.486 56.711 58.100 0.162 0.000 1.114 98 Y CB 1.874 40.475 38.460 0.234 0.000 1.182 98 Y HN 0.693 nan 8.280 nan 0.000 0.463 99 G N 2.455 111.512 108.800 0.427 0.000 2.332 99 G HA2 0.193 4.153 3.960 0.000 0.000 0.310 99 G HA3 0.193 4.153 3.960 0.000 0.000 0.310 99 G C -0.672 174.599 174.900 0.619 0.000 1.123 99 G CA -0.535 44.871 45.100 0.509 0.000 0.873 99 G HN 0.521 nan 8.290 nan 0.000 0.460 100 D N 1.014 121.763 120.400 0.582 0.000 2.425 100 D HA 0.184 4.824 4.640 0.000 0.000 0.247 100 D C -0.323 176.287 176.300 0.516 0.000 1.147 100 D CA 0.265 54.570 54.000 0.509 0.000 0.879 100 D CB 1.594 42.705 40.800 0.519 0.000 1.179 100 D HN -0.007 nan 8.370 nan 0.000 0.456 101 V N 4.542 124.694 119.914 0.396 0.000 2.407 101 V HA 0.196 4.316 4.120 0.000 0.000 0.291 101 V C 0.017 176.184 176.094 0.122 0.000 1.018 101 V CA -0.803 61.677 62.300 0.299 0.000 0.842 101 V CB 1.894 33.790 31.823 0.121 0.000 0.996 101 V HN 0.313 nan 8.190 nan 0.000 0.426 102 V N 7.058 127.004 119.914 0.053 0.000 2.293 102 V HA 0.375 4.495 4.120 0.000 0.000 0.275 102 V C 0.461 176.334 176.094 -0.369 0.000 1.021 102 V CA -0.025 62.218 62.300 -0.095 0.000 0.815 102 V CB 1.134 32.956 31.823 -0.000 0.000 1.025 102 V HN 0.915 nan 8.190 nan 0.000 0.448 103 M N 2.137 121.555 119.600 -0.302 0.000 2.300 103 M HA 0.183 4.663 4.480 0.000 0.000 0.313 103 M C 1.553 177.791 176.300 -0.103 0.000 0.988 103 M CA 0.039 55.171 55.300 -0.279 0.000 1.012 103 M CB 0.198 32.683 32.600 -0.193 0.000 1.586 103 M HN 0.639 nan 8.290 nan 0.000 0.562 104 N N 1.435 120.049 118.700 -0.144 0.000 2.270 104 N HA -0.082 4.658 4.740 0.000 0.000 0.181 104 N C 0.377 175.912 175.510 0.043 0.000 1.016 104 N CA 1.088 54.161 53.050 0.039 0.000 0.870 104 N CB 0.356 38.906 38.487 0.104 0.000 0.979 104 N HN 0.468 nan 8.380 nan 0.000 0.431 105 H N -3.386 115.639 119.070 -0.075 0.000 2.918 105 H HA 0.505 5.061 4.556 0.000 0.000 0.303 105 H C -1.185 174.037 175.328 -0.178 0.000 1.380 105 H CA -0.966 55.032 56.048 -0.084 0.000 1.134 105 H CB 0.695 30.403 29.762 -0.089 0.000 1.842 105 H HN -0.171 nan 8.280 nan 0.000 0.533 106 K N 0.503 120.894 120.400 -0.015 0.000 2.477 106 K HA 0.621 4.941 4.320 0.000 0.000 0.255 106 K C -0.937 175.779 176.600 0.193 0.000 0.952 106 K CA -0.753 55.461 56.287 -0.122 0.000 0.826 106 K CB 3.253 35.404 32.500 -0.582 0.000 1.331 106 K HN 0.470 nan 8.250 nan 0.000 0.437 107 M N -0.288 119.496 119.600 0.307 0.000 2.618 107 M HA 0.358 4.839 4.480 0.000 0.000 0.281 107 M C 0.035 176.571 176.300 0.393 0.000 1.267 107 M CA -0.371 55.112 55.300 0.306 0.000 0.845 107 M CB 2.304 35.019 32.600 0.191 0.000 1.732 107 M HN 0.891 nan 8.290 nan 0.000 0.461 108 G N 1.130 110.020 108.800 0.151 0.000 2.182 108 G HA2 -0.078 3.882 3.960 0.000 0.000 0.248 108 G HA3 -0.078 3.882 3.960 0.000 0.000 0.248 108 G C 0.051 174.919 174.900 -0.053 0.000 1.042 108 G CA 0.103 45.211 45.100 0.015 0.000 0.775 108 G HN 1.140 nan 8.290 nan 0.000 0.501 109 A N -0.256 122.385 122.820 -0.299 0.000 2.555 109 A HA 0.424 4.744 4.320 0.000 0.000 0.233 109 A C 1.384 178.813 177.584 -0.258 0.000 1.060 109 A CA 0.950 52.437 52.037 -0.917 0.000 0.759 109 A CB 0.315 18.858 19.000 -0.762 0.000 0.995 109 A HN 0.353 nan 8.150 nan 0.000 0.506 110 D N 0.050 120.252 120.400 -0.330 0.000 2.224 110 D HA 0.095 4.735 4.640 0.000 0.000 0.205 110 D C 0.121 176.565 176.300 0.241 0.000 0.965 110 D CA 1.702 55.709 54.000 0.011 0.000 0.852 110 D CB -0.088 40.761 40.800 0.081 0.000 0.947 110 D HN 0.589 nan 8.370 nan 0.000 0.494 111 F N -1.110 118.856 119.950 0.028 0.000 2.713 111 F HA 0.379 4.906 4.527 0.000 0.000 0.311 111 F C -0.377 175.146 175.800 -0.461 0.000 1.141 111 F CA -1.445 56.435 58.000 -0.200 0.000 0.939 111 F CB 0.773 39.690 39.000 -0.139 0.000 1.325 111 F HN -0.328 nan 8.300 nan 0.000 0.453 112 T N -1.478 112.743 114.554 -0.554 0.000 2.918 112 T HA 0.698 5.048 4.350 0.000 0.000 0.283 112 T C -0.794 173.827 174.700 -0.132 0.000 1.001 112 T CA -0.562 61.176 62.100 -0.603 0.000 1.041 112 T CB 1.803 70.152 68.868 -0.865 0.000 1.028 112 T HN 0.777 nan 8.240 nan 0.000 0.511 113 E N -0.155 119.949 120.200 -0.161 0.000 2.317 113 E HA 0.567 4.917 4.350 0.000 0.000 0.270 113 E C -0.960 175.462 176.600 -0.297 0.000 0.885 113 E CA -1.350 54.995 56.400 -0.092 0.000 0.760 113 E CB 2.264 32.018 29.700 0.091 0.000 1.227 113 E HN 0.904 nan 8.360 nan 0.000 0.434 114 A N 1.860 124.484 122.820 -0.327 0.000 2.362 114 A HA 0.487 4.807 4.320 0.000 0.000 0.276 114 A C -0.488 176.679 177.584 -0.696 0.000 1.153 114 A CA -0.248 51.540 52.037 -0.415 0.000 0.813 114 A CB 0.196 19.018 19.000 -0.296 0.000 1.081 114 A HN 0.275 nan 8.150 nan 0.000 0.507 115 V N 3.623 123.085 119.914 -0.753 0.000 2.686 115 V HA 0.250 4.370 4.120 0.000 0.000 0.306 115 V C -0.455 175.188 176.094 -0.752 0.000 1.065 115 V CA -0.907 60.758 62.300 -1.058 0.000 0.894 115 V CB 1.901 32.906 31.823 -1.363 0.000 1.004 115 V HN 0.917 nan 8.190 nan 0.000 0.424 116 Q N 2.704 122.119 119.800 -0.642 0.000 2.293 116 Q HA 0.668 5.008 4.340 0.000 0.000 0.263 116 Q C -0.062 175.733 176.000 -0.342 0.000 1.002 116 Q CA 0.182 55.753 55.803 -0.387 0.000 0.910 116 Q CB 1.727 30.325 28.738 -0.234 0.000 1.185 116 Q HN 0.963 nan 8.270 nan 0.000 0.401 117 A N 2.107 124.733 122.820 -0.323 0.000 2.569 117 A HA 0.782 5.102 4.320 0.000 0.000 0.290 117 A C -1.010 176.531 177.584 -0.073 0.000 1.136 117 A CA -0.618 51.338 52.037 -0.136 0.000 0.710 117 A CB 1.590 20.507 19.000 -0.138 0.000 1.303 117 A HN 0.483 nan 8.150 nan 0.000 0.413 118 V N -1.347 118.641 119.914 0.123 0.000 2.789 118 V HA 0.683 4.803 4.120 0.000 0.000 0.311 118 V C -0.659 175.552 176.094 0.194 0.000 1.073 118 V CA -0.751 61.644 62.300 0.158 0.000 0.921 118 V CB 1.389 33.275 31.823 0.106 0.000 1.009 118 V HN 0.938 nan 8.190 nan 0.000 0.426 119 Q N 2.049 121.915 119.800 0.110 0.000 2.327 119 Q HA 0.647 4.987 4.340 0.000 0.000 0.254 119 Q C -0.190 175.801 176.000 -0.015 0.000 0.952 119 Q CA -0.387 55.344 55.803 -0.120 0.000 0.884 119 Q CB 1.915 30.491 28.738 -0.269 0.000 1.224 119 Q HN 1.057 nan 8.270 nan 0.000 0.422 120 V N -0.826 119.085 119.914 -0.005 0.000 2.960 120 V HA 0.467 4.587 4.120 0.000 0.000 0.315 120 V C -0.404 175.713 176.094 0.037 0.000 1.087 120 V CA -1.332 61.020 62.300 0.087 0.000 0.982 120 V CB 1.977 33.947 31.823 0.245 0.000 1.039 120 V HN 0.709 nan 8.190 nan 0.000 0.437 121 N N 3.038 121.769 118.700 0.053 0.000 2.438 121 N HA 0.250 4.990 4.740 0.000 0.000 0.267 121 N C -1.736 173.769 175.510 -0.008 0.000 1.222 121 N CA -1.552 51.511 53.050 0.022 0.000 0.930 121 N CB 1.277 39.786 38.487 0.036 0.000 1.083 121 N HN 0.478 nan 8.380 nan 0.000 0.476 122 P HA -0.128 nan 4.420 nan 0.000 0.217 122 P C 0.735 177.975 177.300 -0.101 0.000 1.148 122 P CA 1.684 64.751 63.100 -0.055 0.000 0.828 122 P CB 0.115 31.796 31.700 -0.033 0.000 0.783 123 T N -6.629 107.881 114.554 -0.074 0.000 3.086 123 T HA 0.167 4.517 4.350 0.000 0.000 0.250 123 T C 0.543 175.197 174.700 -0.077 0.000 1.074 123 T CA -0.113 61.932 62.100 -0.090 0.000 0.988 123 T CB -0.555 68.282 68.868 -0.051 0.000 0.988 123 T HN -0.079 nan 8.240 nan 0.000 0.530 124 N N 0.456 119.120 118.700 -0.060 0.000 2.976 124 N HA 0.245 4.985 4.740 0.000 0.000 0.220 124 N C 0.121 175.636 175.510 0.007 0.000 1.428 124 N CA -0.359 52.683 53.050 -0.013 0.000 0.748 124 N CB 0.765 39.292 38.487 0.067 0.000 1.484 124 N HN -0.114 nan 8.380 nan 0.000 0.578 125 R N 0.178 120.598 120.500 -0.134 0.000 2.341 125 R HA 0.076 4.416 4.340 0.000 0.000 0.213 125 R C 0.932 177.382 176.300 0.250 0.000 1.082 125 R CA 1.087 57.145 56.100 -0.070 0.000 1.017 125 R CB -0.253 29.706 30.300 -0.567 0.000 0.860 125 R HN 0.622 nan 8.270 nan 0.000 0.473 126 W N 0.225 121.631 121.300 0.177 0.000 2.678 126 W HA 0.037 4.697 4.660 0.000 0.000 0.256 126 W C 0.735 177.342 176.519 0.146 0.000 1.280 126 W CA -0.419 57.044 57.345 0.197 0.000 1.345 126 W CB 0.353 29.865 29.460 0.086 0.000 1.118 126 W HN 0.077 nan 8.180 nan 0.000 0.629 127 Q N 1.787 121.786 119.800 0.332 0.000 2.347 127 Q HA 0.108 4.448 4.340 0.000 0.000 0.262 127 Q C -0.777 175.320 176.000 0.163 0.000 0.980 127 Q CA -0.647 55.280 55.803 0.206 0.000 0.867 127 Q CB 0.951 29.775 28.738 0.144 0.000 1.242 127 Q HN -0.109 nan 8.270 nan 0.000 0.453 128 D N 4.569 125.051 120.400 0.137 0.000 2.341 128 D HA 0.138 4.778 4.640 0.000 0.000 0.245 128 D C 0.844 177.182 176.300 0.063 0.000 1.106 128 D CA 0.069 54.130 54.000 0.102 0.000 0.905 128 D CB 1.059 41.912 40.800 0.089 0.000 1.202 128 D HN 0.711 nan 8.370 nan 0.000 0.426 129 I N -2.021 118.571 120.570 0.036 0.000 4.050 129 I HA 0.217 4.387 4.170 0.000 0.000 0.327 129 I C -0.055 176.056 176.117 -0.011 0.000 1.473 129 I CA -0.406 60.899 61.300 0.008 0.000 1.124 129 I CB 0.289 38.284 38.000 -0.009 0.000 1.129 129 I HN 0.174 nan 8.210 nan 0.000 0.428 130 S N -0.301 115.408 115.700 0.015 0.000 2.588 130 S HA 0.769 5.239 4.470 0.000 0.000 0.269 130 S C -0.125 174.515 174.600 0.067 0.000 1.157 130 S CA -0.263 57.950 58.200 0.021 0.000 0.824 130 S CB 1.174 64.398 63.200 0.039 0.000 1.126 130 S HN 0.262 nan 8.310 nan 0.000 0.464 131 G N 0.161 109.000 108.800 0.065 0.000 2.580 131 G HA2 0.627 4.587 3.960 0.000 0.000 0.278 131 G HA3 0.627 4.587 3.960 0.000 0.000 0.278 131 G C 0.194 175.196 174.900 0.170 0.000 1.212 131 G CA -0.473 44.676 45.100 0.081 0.000 0.939 131 G HN 1.375 nan 8.290 nan 0.000 0.513 132 A N -0.269 122.627 122.820 0.127 0.000 2.401 132 A HA 0.664 4.984 4.320 0.000 0.000 0.259 132 A C -0.558 177.141 177.584 0.192 0.000 1.103 132 A CA -0.148 51.961 52.037 0.119 0.000 0.789 132 A CB -0.178 18.848 19.000 0.043 0.000 1.035 132 A HN 1.351 nan 8.150 nan 0.000 0.491 133 Y N -1.262 119.022 120.300 -0.027 0.000 2.670 133 Y HA 0.684 5.234 4.550 0.000 0.000 0.334 133 Y C -0.285 175.570 175.900 -0.076 0.000 1.185 133 Y CA -1.076 56.998 58.100 -0.044 0.000 1.053 133 Y CB 0.700 39.133 38.460 -0.044 0.000 1.298 133 Y HN 0.399 nan 8.280 nan 0.000 0.459 134 T N 4.376 118.923 114.554 -0.012 0.000 2.780 134 T HA 0.558 4.908 4.350 0.000 0.000 0.294 134 T C -0.050 174.542 174.700 -0.179 0.000 0.949 134 T CA -0.358 61.632 62.100 -0.184 0.000 1.074 134 T CB 0.093 68.884 68.868 -0.127 0.000 0.910 134 T HN 0.696 nan 8.240 nan 0.000 0.501 135 I N -0.694 119.631 120.570 -0.409 0.000 3.067 135 I HA 0.695 4.866 4.170 0.000 0.000 0.312 135 I C -1.089 174.790 176.117 -0.396 0.000 1.073 135 I CA -1.175 59.886 61.300 -0.398 0.000 1.016 135 I CB 2.242 39.811 38.000 -0.719 0.000 1.227 135 I HN 0.233 nan 8.210 nan 0.000 0.456 136 D N 3.442 123.633 120.400 -0.348 0.000 2.441 136 D HA 0.562 5.202 4.640 0.000 0.000 0.231 136 D C -0.536 175.581 176.300 -0.305 0.000 1.073 136 D CA 0.038 53.838 54.000 -0.334 0.000 0.850 136 D CB 1.934 42.553 40.800 -0.302 0.000 1.062 136 D HN 0.766 nan 8.370 nan 0.000 0.524 137 A N 2.282 124.935 122.820 -0.279 0.000 2.325 137 A HA 0.466 4.786 4.320 0.000 0.000 0.333 137 A C -0.783 176.724 177.584 -0.129 0.000 1.155 137 A CA -0.764 51.217 52.037 -0.093 0.000 0.814 137 A CB 0.684 19.708 19.000 0.040 0.000 1.206 137 A HN 0.518 nan 8.150 nan 0.000 0.482 138 W N 2.130 123.458 121.300 0.046 0.000 2.430 138 W HA 0.361 5.021 4.660 0.000 0.000 0.380 138 W C 0.943 177.394 176.519 -0.112 0.000 1.045 138 W CA 0.598 57.911 57.345 -0.053 0.000 1.547 138 W CB 0.590 30.029 29.460 -0.035 0.000 1.554 138 W HN 0.806 nan 8.180 nan 0.000 0.378 139 T N -1.289 113.257 114.554 -0.013 0.000 3.016 139 T HA 0.243 4.593 4.350 0.000 0.000 0.271 139 T C 0.791 175.581 174.700 0.151 0.000 0.968 139 T CA -0.139 62.058 62.100 0.161 0.000 0.891 139 T CB 0.183 69.282 68.868 0.386 0.000 1.149 139 T HN 0.236 nan 8.240 nan 0.000 0.524 140 G N 1.365 109.852 108.800 -0.521 0.000 2.338 140 G HA2 0.540 4.500 3.960 0.000 0.000 0.295 140 G HA3 0.540 4.500 3.960 0.000 0.000 0.295 140 G C -1.154 173.184 174.900 -0.936 0.000 1.132 140 G CA -0.451 44.028 45.100 -1.037 0.000 0.922 140 G HN 0.303 nan 8.290 nan 0.000 0.427 141 F N 1.558 121.300 119.950 -0.346 0.000 2.427 141 F HA 0.366 4.893 4.527 0.000 0.000 0.348 141 F C 0.362 175.818 175.800 -0.573 0.000 1.125 141 F CA -1.173 56.551 58.000 -0.459 0.000 0.989 141 F CB 2.492 41.158 39.000 -0.557 0.000 1.165 141 F HN 0.358 nan 8.300 nan 0.000 0.442 142 D N 2.355 122.577 120.400 -0.297 0.000 2.449 142 D HA 0.091 4.731 4.640 0.000 0.000 0.210 142 D C 0.402 176.690 176.300 -0.020 0.000 1.094 142 D CA 0.398 54.341 54.000 -0.095 0.000 0.846 142 D CB 0.121 41.002 40.800 0.135 0.000 1.003 142 D HN 0.393 nan 8.370 nan 0.000 0.504 143 F N 0.867 121.002 119.950 0.307 0.000 3.048 143 F HA -0.275 4.252 4.527 0.000 0.000 0.269 143 F C 1.727 177.623 175.800 0.160 0.000 0.960 143 F CA 0.120 58.277 58.000 0.261 0.000 0.909 143 F CB -2.751 36.324 39.000 0.125 0.000 0.837 143 F HN -0.182 nan 8.300 nan 0.000 0.768 144 S N 0.587 116.444 115.700 0.262 0.000 2.401 144 S HA -0.308 4.162 4.470 0.000 0.000 0.236 144 S C 2.424 177.098 174.600 0.123 0.000 1.058 144 S CA 1.935 60.233 58.200 0.163 0.000 1.151 144 S CB -0.849 62.434 63.200 0.139 0.000 1.049 144 S HN 0.816 nan 8.310 nan 0.000 0.432 145 G N 0.761 109.655 108.800 0.156 0.000 2.501 145 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 145 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 145 G C 1.278 176.174 174.900 -0.007 0.000 1.114 145 G CA 0.897 46.078 45.100 0.135 0.000 0.757 145 G HN 0.496 nan 8.290 nan 0.000 0.559 146 R N 0.031 120.421 120.500 -0.182 0.000 2.193 146 R HA 0.024 4.364 4.340 0.000 0.000 0.213 146 R C 1.170 177.124 176.300 -0.577 0.000 1.055 146 R CA 0.688 56.276 56.100 -0.854 0.000 0.995 146 R CB -0.266 29.650 30.300 -0.641 0.000 0.893 146 R HN 0.234 nan 8.270 nan 0.000 0.459 147 N N 0.579 119.146 118.700 -0.220 0.000 2.725 147 N HA -0.224 4.516 4.740 0.000 0.000 0.249 147 N C -1.027 174.388 175.510 -0.160 0.000 1.103 147 N CA 0.896 53.865 53.050 -0.135 0.000 0.707 147 N CB -1.012 37.411 38.487 -0.107 0.000 1.043 147 N HN 0.504 nan 8.380 nan 0.000 0.553 148 N N -3.508 115.093 118.700 -0.166 0.000 2.753 148 N HA -0.226 4.514 4.740 0.000 0.000 0.251 148 N C -0.053 175.300 175.510 -0.262 0.000 1.097 148 N CA 1.207 54.158 53.050 -0.166 0.000 0.786 148 N CB -1.521 36.911 38.487 -0.092 0.000 1.137 148 N HN 0.646 nan 8.380 nan 0.000 0.566 149 A N -0.448 122.137 122.820 -0.390 0.000 2.511 149 A HA 0.351 4.671 4.320 0.000 0.000 0.242 149 A C 0.962 178.209 177.584 -0.561 0.000 1.069 149 A CA 0.782 52.498 52.037 -0.536 0.000 0.763 149 A CB -0.028 18.575 19.000 -0.663 0.000 1.001 149 A HN 0.377 nan 8.150 nan 0.000 0.498 150 Y N -0.053 120.145 120.300 -0.171 0.000 3.299 150 Y HA -0.253 4.297 4.550 0.000 0.000 0.448 150 Y C 0.848 176.400 175.900 -0.580 0.000 1.224 150 Y CA 1.545 59.427 58.100 -0.362 0.000 2.431 150 Y CB -1.834 36.241 38.460 -0.642 0.000 0.866 150 Y HN 1.409 nan 8.280 nan 0.000 0.499 151 S N 0.066 115.450 115.700 -0.527 0.000 2.560 151 S HA 0.510 4.980 4.470 0.000 0.000 0.283 151 S C -0.576 173.854 174.600 -0.283 0.000 1.141 151 S CA -0.170 57.726 58.200 -0.506 0.000 0.902 151 S CB 1.310 63.874 63.200 -1.060 0.000 1.104 151 S HN 0.310 nan 8.310 nan 0.000 0.454 152 D N 2.584 122.920 120.400 -0.108 0.000 2.368 152 D HA 0.152 4.792 4.640 0.000 0.000 0.218 152 D C 0.121 176.448 176.300 0.046 0.000 1.112 152 D CA -0.331 53.654 54.000 -0.026 0.000 0.834 152 D CB -0.315 40.469 40.800 -0.027 0.000 0.953 152 D HN 0.327 nan 8.370 nan 0.000 0.505 153 F N 2.217 122.119 119.950 -0.079 0.000 2.529 153 F HA 0.281 4.808 4.527 0.000 0.000 0.365 153 F C 0.141 175.989 175.800 0.080 0.000 1.102 153 F CA -0.111 57.843 58.000 -0.076 0.000 1.271 153 F CB 0.591 39.493 39.000 -0.163 0.000 1.120 153 F HN -0.323 nan 8.300 nan 0.000 0.579 154 K N 5.732 125.893 120.400 -0.399 0.000 2.316 154 K HA 0.229 4.549 4.320 0.000 0.000 0.251 154 K C -1.533 174.912 176.600 -0.257 0.000 0.934 154 K CA -0.512 55.757 56.287 -0.030 0.000 0.802 154 K CB 1.465 33.950 32.500 -0.026 0.000 1.171 154 K HN 0.623 nan 8.250 nan 0.000 0.426 155 W N 1.388 122.758 121.300 0.117 0.000 2.438 155 W HA 0.448 5.108 4.660 0.000 0.000 0.324 155 W C 0.554 177.164 176.519 0.151 0.000 1.119 155 W CA -0.238 57.230 57.345 0.204 0.000 1.221 155 W CB 0.961 30.503 29.460 0.137 0.000 1.253 155 W HN 0.306 nan 8.180 nan 0.000 0.555 156 R N 1.742 122.305 120.500 0.105 0.000 2.855 156 R HA 0.279 4.619 4.340 0.000 0.000 0.266 156 R C 0.999 177.173 176.300 -0.210 0.000 1.034 156 R CA -1.029 54.875 56.100 -0.327 0.000 0.944 156 R CB 0.236 29.795 30.300 -1.236 0.000 1.219 156 R HN 0.710 nan 8.270 nan 0.000 0.474 157 W N 1.668 122.949 121.300 -0.033 0.000 2.331 157 W HA -0.199 4.461 4.660 0.000 0.000 0.291 157 W C 0.763 177.456 176.519 0.291 0.000 1.214 157 W CA 1.203 58.737 57.345 0.314 0.000 1.228 157 W CB -0.626 28.887 29.460 0.088 0.000 1.135 157 W HN 0.559 nan 8.180 nan 0.000 0.537 158 F N 0.325 119.710 119.950 -0.942 0.000 2.771 158 F HA 0.158 4.685 4.527 0.000 0.000 0.299 158 F C 1.632 177.089 175.800 -0.573 0.000 1.177 158 F CA 0.985 58.368 58.000 -1.027 0.000 1.450 158 F CB -1.689 36.438 39.000 -1.455 0.000 1.114 158 F HN -0.042 nan 8.300 nan 0.000 0.587 159 H N -1.448 117.351 119.070 -0.452 0.000 2.563 159 H HA 0.246 4.802 4.556 0.000 0.000 0.264 159 H C -0.235 174.916 175.328 -0.295 0.000 0.957 159 H CA -0.266 55.512 56.048 -0.450 0.000 1.173 159 H CB 0.220 29.601 29.762 -0.635 0.000 1.420 159 H HN 0.189 nan 8.280 nan 0.000 0.551 160 F N 0.523 120.696 119.950 0.371 0.000 2.557 160 F HA 0.206 4.733 4.527 0.000 0.000 0.336 160 F C 0.908 176.819 175.800 0.186 0.000 1.058 160 F CA -1.164 57.004 58.000 0.280 0.000 0.988 160 F CB 0.870 40.039 39.000 0.282 0.000 1.275 160 F HN 0.021 nan 8.300 nan 0.000 0.488 161 N N -0.966 117.782 118.700 0.081 0.000 2.143 161 N HA 0.424 5.164 4.740 0.000 0.000 0.229 161 N C -0.370 174.713 175.510 -0.711 0.000 1.294 161 N CA 0.072 53.004 53.050 -0.196 0.000 0.883 161 N CB 1.216 39.746 38.487 0.071 0.000 1.148 161 N HN 0.799 nan 8.380 nan 0.000 0.511 162 G N -0.460 107.844 108.800 -0.826 0.000 2.411 162 G HA2 0.529 4.489 3.960 0.000 0.000 0.295 162 G HA3 0.529 4.489 3.960 0.000 0.000 0.295 162 G C -1.718 173.145 174.900 -0.062 0.000 1.542 162 G CA -0.174 44.652 45.100 -0.457 0.000 0.814 162 G HN 0.664 nan 8.290 nan 0.000 0.557 163 V N -2.370 117.563 119.914 0.032 0.000 3.226 163 V HA 0.867 4.987 4.120 0.000 0.000 0.304 163 V C -0.541 175.598 176.094 0.075 0.000 1.336 163 V CA -0.185 62.242 62.300 0.213 0.000 1.066 163 V CB 2.222 34.248 31.823 0.338 0.000 1.087 163 V HN 0.930 nan 8.190 nan 0.000 0.451 164 D N -0.979 119.589 120.400 0.281 0.000 2.479 164 D HA 0.188 4.829 4.640 0.000 0.000 0.218 164 D C -0.128 176.484 176.300 0.520 0.000 1.177 164 D CA 0.051 54.218 54.000 0.278 0.000 0.830 164 D CB 0.556 41.533 40.800 0.295 0.000 1.014 164 D HN 0.770 nan 8.370 nan 0.000 0.503 165 W N 1.515 123.036 121.300 0.368 0.000 3.259 165 W HA 0.405 5.065 4.660 0.000 0.000 0.331 165 W C -2.125 174.570 176.519 0.294 0.000 1.144 165 W CA -0.767 56.779 57.345 0.334 0.000 1.227 165 W CB 2.037 31.633 29.460 0.227 0.000 1.371 165 W HN -0.192 nan 8.180 nan 0.000 0.491 166 D N 3.789 123.849 120.400 -0.565 0.000 2.414 166 D HA 0.115 4.755 4.640 0.000 0.000 0.232 166 D C 0.673 176.461 176.300 -0.854 0.000 1.070 166 D CA -0.057 53.594 54.000 -0.581 0.000 0.839 166 D CB 1.956 42.578 40.800 -0.297 0.000 1.079 166 D HN 0.342 nan 8.370 nan 0.000 0.521 167 Q N 3.386 122.932 119.800 -0.423 0.000 2.297 167 Q HA -0.010 4.330 4.340 0.000 0.000 0.204 167 Q C 1.760 177.673 176.000 -0.146 0.000 0.962 167 Q CA 1.195 56.956 55.803 -0.071 0.000 0.879 167 Q CB 0.067 28.939 28.738 0.223 0.000 0.947 167 Q HN 0.577 nan 8.270 nan 0.000 0.462 168 R N -1.245 119.100 120.500 -0.259 0.000 2.062 168 R HA -0.138 4.202 4.340 0.000 0.000 0.231 168 R C 0.889 176.895 176.300 -0.489 0.000 1.136 168 R CA 1.728 57.593 56.100 -0.392 0.000 0.948 168 R CB -0.132 29.871 30.300 -0.494 0.000 0.845 168 R HN 0.358 nan 8.270 nan 0.000 0.430 169 Y N 0.484 120.726 120.300 -0.098 0.000 2.458 169 Y HA 0.265 4.815 4.550 0.000 0.000 0.256 169 Y C -0.196 175.637 175.900 -0.111 0.000 1.159 169 Y CA -0.305 57.761 58.100 -0.056 0.000 1.261 169 Y CB 0.441 38.905 38.460 0.007 0.000 1.119 169 Y HN 0.120 nan 8.280 nan 0.000 0.524 170 Q N 1.499 121.190 119.800 -0.182 0.000 2.453 170 Q HA -0.217 4.123 4.340 0.000 0.000 0.350 170 Q C -0.999 174.731 176.000 -0.449 0.000 1.447 170 Q CA 0.812 56.386 55.803 -0.382 0.000 0.968 170 Q CB -1.491 27.336 28.738 0.149 0.000 1.175 170 Q HN 0.594 nan 8.270 nan 0.000 0.354 171 E N 0.417 120.157 120.200 -0.768 0.000 2.383 171 E HA 0.455 4.805 4.350 0.000 0.000 0.275 171 E C -0.981 175.491 176.600 -0.214 0.000 0.918 171 E CA -1.023 55.210 56.400 -0.279 0.000 0.764 171 E CB 1.340 31.037 29.700 -0.005 0.000 1.252 171 E HN 0.207 nan 8.360 nan 0.000 0.449 172 N N 1.240 119.916 118.700 -0.041 0.000 2.421 172 N HA 0.399 5.139 4.740 0.000 0.000 0.285 172 N C -1.211 174.054 175.510 -0.408 0.000 1.027 172 N CA -0.251 52.850 53.050 0.085 0.000 0.918 172 N CB 0.748 39.350 38.487 0.192 0.000 1.152 172 N HN 0.324 nan 8.380 nan 0.000 0.485 173 H N 0.534 119.585 119.070 -0.032 0.000 3.037 173 H HA 0.262 4.818 4.556 0.000 0.000 0.336 173 H C -0.942 174.110 175.328 -0.460 0.000 1.323 173 H CA -0.581 55.229 56.048 -0.397 0.000 1.159 173 H CB 1.085 30.278 29.762 -0.947 0.000 1.882 173 H HN 0.276 nan 8.280 nan 0.000 0.535 174 I N 2.866 123.283 120.570 -0.255 0.000 2.322 174 I HA 0.138 4.308 4.170 0.000 0.000 0.292 174 I C -0.046 175.922 176.117 -0.249 0.000 1.060 174 I CA 0.136 61.296 61.300 -0.233 0.000 1.309 174 I CB -1.070 36.861 38.000 -0.115 0.000 1.415 174 I HN 0.269 nan 8.210 nan 0.000 0.492 175 F N 5.690 125.628 119.950 -0.020 0.000 2.443 175 F HA 0.503 5.030 4.527 0.000 0.000 0.335 175 F C 0.817 176.650 175.800 0.054 0.000 1.104 175 F CA -0.658 57.375 58.000 0.054 0.000 1.013 175 F CB 1.418 40.466 39.000 0.081 0.000 1.136 175 F HN 0.357 nan 8.300 nan 0.000 0.470 176 R N 3.140 123.753 120.500 0.189 0.000 2.445 176 R HA 0.432 4.772 4.340 0.000 0.000 0.308 176 R C -1.272 175.083 176.300 0.091 0.000 0.961 176 R CA -0.754 55.204 56.100 -0.238 0.000 0.862 176 R CB 0.713 30.665 30.300 -0.579 0.000 1.144 176 R HN 0.379 nan 8.270 nan 0.000 0.447 177 F N 2.439 122.337 119.950 -0.087 0.000 2.538 177 F HA 0.181 4.708 4.527 0.000 0.000 0.371 177 F C 1.043 176.836 175.800 -0.011 0.000 1.087 177 F CA -0.963 57.044 58.000 0.012 0.000 1.250 177 F CB 0.358 39.470 39.000 0.188 0.000 1.110 177 F HN 0.591 nan 8.300 nan 0.000 0.570 178 A N 3.845 126.757 122.820 0.154 0.000 2.540 178 A HA 0.139 4.459 4.320 0.000 0.000 0.239 178 A C 0.855 178.517 177.584 0.131 0.000 1.061 178 A CA 0.388 52.476 52.037 0.085 0.000 0.758 178 A CB -0.607 18.408 19.000 0.025 0.000 0.991 178 A HN 0.998 nan 8.150 nan 0.000 0.502 179 N N -1.237 117.521 118.700 0.097 0.000 2.850 179 N HA -0.181 4.559 4.740 0.000 0.000 0.249 179 N C -0.090 175.505 175.510 0.142 0.000 1.060 179 N CA 1.038 54.155 53.050 0.111 0.000 0.825 179 N CB -1.487 37.075 38.487 0.126 0.000 1.132 179 N HN 1.147 nan 8.380 nan 0.000 0.564 180 T N -2.351 112.279 114.554 0.126 0.000 2.893 180 T HA 0.623 4.973 4.350 0.000 0.000 0.291 180 T C -0.559 174.150 174.700 0.014 0.000 1.028 180 T CA -0.844 61.332 62.100 0.126 0.000 0.995 180 T CB 2.144 71.143 68.868 0.219 0.000 1.051 180 T HN 0.134 nan 8.240 nan 0.000 0.470 181 N N 0.479 119.212 118.700 0.056 0.000 2.430 181 N HA 0.494 5.234 4.740 0.000 0.000 0.298 181 N C -0.878 174.719 175.510 0.146 0.000 1.130 181 N CA -0.868 52.232 53.050 0.083 0.000 0.894 181 N CB 1.088 39.688 38.487 0.187 0.000 1.209 181 N HN 0.674 nan 8.380 nan 0.000 0.503 182 W N 0.695 122.145 121.300 0.250 0.000 2.137 182 W HA 0.114 4.774 4.660 0.000 0.000 0.344 182 W C 0.909 177.605 176.519 0.294 0.000 1.286 182 W CA -0.549 56.914 57.345 0.197 0.000 1.240 182 W CB 0.360 29.827 29.460 0.013 0.000 1.141 182 W HN 0.311 nan 8.180 nan 0.000 0.579 183 N N 1.360 120.422 118.700 0.603 0.000 2.381 183 N HA 0.037 4.777 4.740 0.000 0.000 0.241 183 N C -0.806 175.072 175.510 0.614 0.000 1.279 183 N CA 0.442 53.809 53.050 0.528 0.000 0.896 183 N CB 0.594 39.332 38.487 0.418 0.000 1.118 183 N HN 0.460 nan 8.380 nan 0.000 0.438 184 W N 1.034 122.537 121.300 0.339 0.000 3.571 184 W HA 0.198 4.858 4.660 0.000 0.000 0.294 184 W C -0.939 175.791 176.519 0.352 0.000 1.257 184 W CA -0.522 56.986 57.345 0.271 0.000 1.206 184 W CB 1.406 31.070 29.460 0.340 0.000 1.325 184 W HN 0.421 nan 8.180 nan 0.000 0.546 185 R N 3.337 123.582 120.500 -0.425 0.000 2.459 185 R HA 0.572 4.912 4.340 0.000 0.000 0.281 185 R C -0.517 174.958 176.300 -1.375 0.000 1.050 185 R CA -0.038 55.116 56.100 -1.578 0.000 1.055 185 R CB 1.381 30.788 30.300 -1.488 0.000 1.045 185 R HN 0.329 nan 8.270 nan 0.000 0.495 186 V N -0.545 118.642 119.914 -1.211 0.000 3.182 186 V HA 0.383 4.503 4.120 0.000 0.000 0.308 186 V C -0.674 175.215 176.094 -0.341 0.000 1.240 186 V CA -1.225 60.662 62.300 -0.688 0.000 1.063 186 V CB 1.541 33.268 31.823 -0.160 0.000 1.076 186 V HN 0.835 nan 8.190 nan 0.000 0.446 187 D N 0.116 120.520 120.400 0.007 0.000 2.449 187 D HA 0.116 4.756 4.640 0.000 0.000 0.236 187 D C 0.794 177.175 176.300 0.136 0.000 1.149 187 D CA 0.643 54.724 54.000 0.134 0.000 0.878 187 D CB 0.928 41.741 40.800 0.023 0.000 1.198 187 D HN 0.747 nan 8.370 nan 0.000 0.446 188 E N 1.058 121.352 120.200 0.157 0.000 2.474 188 E HA -0.001 4.349 4.350 0.000 0.000 0.195 188 E C -0.095 176.567 176.600 0.103 0.000 1.039 188 E CA -0.112 56.396 56.400 0.180 0.000 0.881 188 E CB 0.254 30.092 29.700 0.231 0.000 0.970 188 E HN 0.537 nan 8.360 nan 0.000 0.486 189 E N 1.667 121.929 120.200 0.103 0.000 2.414 189 E HA -0.088 4.263 4.350 0.000 0.000 0.263 189 E C -0.072 176.410 176.600 -0.198 0.000 1.000 189 E CA 0.149 56.551 56.400 0.004 0.000 0.914 189 E CB 0.239 29.991 29.700 0.086 0.000 0.948 189 E HN 0.021 nan 8.360 nan 0.000 0.444 190 N N 2.769 121.348 118.700 -0.202 0.000 2.829 190 N HA -0.231 4.509 4.740 0.000 0.000 0.250 190 N C 0.641 176.027 175.510 -0.207 0.000 1.090 190 N CA 1.016 53.908 53.050 -0.264 0.000 0.781 190 N CB -1.613 36.566 38.487 -0.513 0.000 1.124 190 N HN 0.893 nan 8.380 nan 0.000 0.559 191 G N 0.601 109.352 108.800 -0.083 0.000 4.655 191 G HA2 -0.373 3.587 3.960 0.000 0.000 0.220 191 G HA3 -0.373 3.587 3.960 0.000 0.000 0.220 191 G C -0.171 174.606 174.900 -0.205 0.000 1.403 191 G CA 0.632 45.725 45.100 -0.012 0.000 0.931 191 G HN 0.693 nan 8.290 nan 0.000 0.654 192 N N -0.512 117.853 118.700 -0.558 0.000 2.533 192 N HA 0.395 5.135 4.740 0.000 0.000 0.289 192 N C -1.083 174.181 175.510 -0.410 0.000 1.103 192 N CA -0.509 52.178 53.050 -0.604 0.000 0.877 192 N CB 1.149 38.757 38.487 -1.465 0.000 1.419 192 N HN 0.174 nan 8.380 nan 0.000 0.517 193 Y N 2.563 122.714 120.300 -0.247 0.000 2.718 193 Y HA 0.136 4.686 4.550 0.000 0.000 0.322 193 Y C 1.430 177.294 175.900 -0.060 0.000 1.122 193 Y CA -0.672 57.342 58.100 -0.143 0.000 1.348 193 Y CB -0.272 38.166 38.460 -0.038 0.000 1.174 193 Y HN 0.633 nan 8.280 nan 0.000 0.523 194 D N -0.242 120.137 120.400 -0.036 0.000 2.097 194 D HA -0.237 4.403 4.640 0.000 0.000 0.195 194 D C 0.173 176.486 176.300 0.021 0.000 0.989 194 D CA 1.114 55.132 54.000 0.031 0.000 0.827 194 D CB -0.237 40.614 40.800 0.085 0.000 0.966 194 D HN 0.255 nan 8.370 nan 0.000 0.456 195 Y N 0.189 120.341 120.300 -0.246 0.000 2.336 195 Y HA 0.325 4.875 4.550 0.000 0.000 0.335 195 Y C 0.533 176.377 175.900 -0.093 0.000 1.046 195 Y CA -0.461 57.550 58.100 -0.149 0.000 1.198 195 Y CB 1.066 39.376 38.460 -0.249 0.000 1.182 195 Y HN -0.007 nan 8.280 nan 0.000 0.502 196 L N 6.384 127.008 121.223 -0.998 0.000 2.675 196 L HA 0.488 4.828 4.340 0.000 0.000 0.178 196 L C -0.874 175.515 176.870 -0.802 0.000 1.135 196 L CA 0.856 55.236 54.840 -0.766 0.000 0.855 196 L CB 0.238 41.723 42.059 -0.957 0.000 1.235 196 L HN 0.635 nan 8.230 nan 0.000 0.499 197 L N -4.296 116.319 121.223 -1.014 0.000 2.892 197 L HA 0.772 5.112 4.340 0.000 0.000 0.269 197 L C 0.177 176.767 176.870 -0.466 0.000 1.058 197 L CA -0.597 53.906 54.840 -0.561 0.000 0.923 197 L CB 0.859 42.691 42.059 -0.380 0.000 1.518 197 L HN 0.447 nan 8.230 nan 0.000 0.402 198 G N 0.960 109.706 108.800 -0.090 0.000 2.575 198 G HA2 -0.217 3.743 3.960 0.000 0.000 0.267 198 G HA3 -0.217 3.743 3.960 0.000 0.000 0.267 198 G C -0.267 174.730 174.900 0.161 0.000 1.264 198 G CA 0.054 45.172 45.100 0.030 0.000 0.935 198 G HN 0.990 nan 8.290 nan 0.000 0.568 199 S N 0.758 116.499 115.700 0.068 0.000 2.411 199 S HA 0.426 4.896 4.470 0.000 0.000 0.294 199 S C 0.304 174.945 174.600 0.069 0.000 1.115 199 S CA -0.276 57.851 58.200 -0.120 0.000 1.071 199 S CB 1.071 63.806 63.200 -0.776 0.000 0.967 199 S HN 0.757 nan 8.310 nan 0.000 0.488 200 N N 3.270 122.142 118.700 0.287 0.000 2.442 200 N HA 0.175 4.915 4.740 0.000 0.000 0.265 200 N C -0.422 175.382 175.510 0.490 0.000 1.138 200 N CA -0.119 53.149 53.050 0.363 0.000 0.956 200 N CB 0.217 38.983 38.487 0.465 0.000 1.067 200 N HN 0.516 nan 8.380 nan 0.000 0.474 201 I N 1.778 122.550 120.570 0.337 0.000 2.556 201 I HA -0.002 4.168 4.170 0.000 0.000 0.284 201 I C 0.390 176.499 176.117 -0.014 0.000 1.114 201 I CA 0.103 61.436 61.300 0.055 0.000 1.418 201 I CB 0.455 38.219 38.000 -0.393 0.000 1.394 201 I HN 0.490 nan 8.210 nan 0.000 0.552 202 D N 6.664 127.068 120.400 0.007 0.000 2.396 202 D HA 0.155 4.795 4.640 0.000 0.000 0.225 202 D C 0.402 176.681 176.300 -0.035 0.000 1.121 202 D CA -0.316 53.757 54.000 0.122 0.000 0.853 202 D CB 0.634 41.574 40.800 0.234 0.000 1.043 202 D HN 0.271 nan 8.370 nan 0.000 0.500 203 F N 1.402 121.395 119.950 0.071 0.000 2.748 203 F HA -0.080 4.447 4.527 0.000 0.000 0.299 203 F C 2.627 178.553 175.800 0.210 0.000 1.154 203 F CA 0.274 58.267 58.000 -0.012 0.000 1.446 203 F CB -0.202 38.600 39.000 -0.330 0.000 1.112 203 F HN 0.358 nan 8.300 nan 0.000 0.584 204 S N -1.286 114.579 115.700 0.274 0.000 2.440 204 S HA -0.167 4.303 4.470 0.000 0.000 0.238 204 S C 0.680 175.290 174.600 0.016 0.000 1.010 204 S CA 0.652 58.944 58.200 0.154 0.000 0.972 204 S CB -0.831 62.359 63.200 -0.018 0.000 0.774 204 S HN 0.311 nan 8.310 nan 0.000 0.501 205 H N 2.580 121.760 119.070 0.184 0.000 2.800 205 H HA 0.251 4.807 4.556 0.000 0.000 0.291 205 H C -1.823 173.578 175.328 0.122 0.000 1.076 205 H CA -1.994 54.130 56.048 0.127 0.000 1.452 205 H CB 0.816 30.641 29.762 0.106 0.000 1.461 205 H HN 0.198 nan 8.280 nan 0.000 0.488 206 P HA -0.204 nan 4.420 nan 0.000 0.216 206 P C 1.526 178.912 177.300 0.144 0.000 1.153 206 P CA 1.361 64.570 63.100 0.182 0.000 0.858 206 P CB 0.446 32.230 31.700 0.140 0.000 0.789 207 E N -0.437 119.842 120.200 0.132 0.000 2.153 207 E HA -0.110 4.240 4.350 0.000 0.000 0.194 207 E C 1.998 178.574 176.600 -0.040 0.000 0.988 207 E CA 1.171 57.624 56.400 0.089 0.000 0.811 207 E CB -1.562 28.219 29.700 0.136 0.000 0.746 207 E HN 0.135 nan 8.360 nan 0.000 0.466 208 V N 1.817 121.690 119.914 -0.068 0.000 2.323 208 V HA -0.253 3.867 4.120 0.000 0.000 0.244 208 V C 2.619 178.631 176.094 -0.136 0.000 1.041 208 V CA 1.984 64.122 62.300 -0.270 0.000 1.025 208 V CB -0.646 31.037 31.823 -0.233 0.000 0.656 208 V HN 0.206 nan 8.190 nan 0.000 0.451 209 Q N -0.185 119.638 119.800 0.039 0.000 2.077 209 Q HA -0.257 4.083 4.340 0.000 0.000 0.206 209 Q C 2.057 178.225 176.000 0.279 0.000 0.989 209 Q CA 2.003 57.956 55.803 0.251 0.000 0.853 209 Q CB -0.305 28.694 28.738 0.434 0.000 0.907 209 Q HN 0.621 nan 8.270 nan 0.000 0.418 210 D N 0.185 120.665 120.400 0.133 0.000 2.117 210 D HA -0.160 4.480 4.640 0.000 0.000 0.198 210 D C 1.815 178.132 176.300 0.028 0.000 0.982 210 D CA 1.107 55.146 54.000 0.066 0.000 0.828 210 D CB -0.180 40.653 40.800 0.054 0.000 0.967 210 D HN 0.185 nan 8.370 nan 0.000 0.464 211 E N 1.144 121.285 120.200 -0.099 0.000 2.058 211 E HA -0.126 4.224 4.350 0.000 0.000 0.194 211 E C 2.145 178.763 176.600 0.030 0.000 0.997 211 E CA 0.930 57.184 56.400 -0.244 0.000 0.801 211 E CB -0.535 28.566 29.700 -0.998 0.000 0.746 211 E HN 0.257 nan 8.360 nan 0.000 0.450 212 L N -0.072 121.235 121.223 0.140 0.000 2.217 212 L HA -0.074 4.266 4.340 0.000 0.000 0.211 212 L C 2.489 179.759 176.870 0.667 0.000 1.107 212 L CA 1.057 56.156 54.840 0.432 0.000 0.783 212 L CB -0.257 42.056 42.059 0.424 0.000 0.919 212 L HN 0.096 nan 8.230 nan 0.000 0.442 213 K N -0.199 120.464 120.400 0.439 0.000 2.062 213 K HA -0.123 4.197 4.320 0.000 0.000 0.205 213 K C 1.621 178.304 176.600 0.138 0.000 1.051 213 K CA 1.188 57.562 56.287 0.145 0.000 0.941 213 K CB -0.017 32.271 32.500 -0.352 0.000 0.719 213 K HN 0.229 nan 8.250 nan 0.000 0.440 214 D N -0.032 120.473 120.400 0.174 0.000 2.144 214 D HA -0.166 4.474 4.640 0.000 0.000 0.200 214 D C 1.541 178.023 176.300 0.303 0.000 0.978 214 D CA 0.747 54.883 54.000 0.228 0.000 0.833 214 D CB -0.208 40.713 40.800 0.201 0.000 0.961 214 D HN 0.297 nan 8.370 nan 0.000 0.470 215 W N 2.303 123.736 121.300 0.220 0.000 2.358 215 W HA -0.052 4.608 4.660 0.000 0.000 0.303 215 W C 2.261 178.950 176.519 0.285 0.000 1.208 215 W CA 2.121 59.557 57.345 0.151 0.000 1.274 215 W CB -0.708 28.654 29.460 -0.164 0.000 1.138 215 W HN -0.044 nan 8.180 nan 0.000 0.515 216 G N -0.133 108.584 108.800 -0.138 0.000 2.476 216 G HA2 -0.397 3.563 3.960 0.000 0.000 0.218 216 G HA3 -0.397 3.563 3.960 0.000 0.000 0.218 216 G C 1.651 176.391 174.900 -0.265 0.000 1.164 216 G CA 1.593 46.490 45.100 -0.338 0.000 0.768 216 G HN 0.374 nan 8.290 nan 0.000 0.560 217 S N -0.643 114.996 115.700 -0.102 0.000 2.368 217 S HA -0.152 4.318 4.470 0.000 0.000 0.225 217 S C 1.974 176.553 174.600 -0.036 0.000 1.030 217 S CA 1.620 59.785 58.200 -0.057 0.000 0.999 217 S CB -0.439 62.777 63.200 0.028 0.000 0.844 217 S HN 0.615 nan 8.310 nan 0.000 0.459 218 W N 1.149 122.382 121.300 -0.112 0.000 2.335 218 W HA -0.139 4.521 4.660 0.000 0.000 0.311 218 W C 1.813 178.261 176.519 -0.119 0.000 1.213 218 W CA 1.607 58.918 57.345 -0.056 0.000 1.274 218 W CB -0.868 28.646 29.460 0.090 0.000 1.148 218 W HN 0.375 nan 8.180 nan 0.000 0.498 219 F N 1.509 121.155 119.950 -0.507 0.000 2.102 219 F HA -0.200 4.327 4.527 0.000 0.000 0.298 219 F C 2.413 177.931 175.800 -0.471 0.000 1.105 219 F CA 2.624 60.230 58.000 -0.656 0.000 1.239 219 F CB -1.051 37.474 39.000 -0.792 0.000 0.991 219 F HN -0.224 nan 8.300 nan 0.000 0.474 220 T N 0.239 114.611 114.554 -0.303 0.000 2.684 220 T HA -0.201 4.149 4.350 0.000 0.000 0.267 220 T C 1.459 175.956 174.700 -0.339 0.000 1.036 220 T CA 1.812 63.762 62.100 -0.251 0.000 1.148 220 T CB -0.438 68.402 68.868 -0.048 0.000 0.863 220 T HN 0.237 nan 8.240 nan 0.000 0.436 221 D N 0.519 120.720 120.400 -0.332 0.000 2.117 221 D HA -0.051 4.589 4.640 0.000 0.000 0.198 221 D C 2.212 178.270 176.300 -0.403 0.000 0.982 221 D CA 0.875 54.690 54.000 -0.307 0.000 0.828 221 D CB -0.427 40.233 40.800 -0.233 0.000 0.967 221 D HN 0.316 nan 8.370 nan 0.000 0.464 222 E N 0.390 120.205 120.200 -0.643 0.000 2.085 222 E HA -0.095 4.255 4.350 0.000 0.000 0.194 222 E C 1.717 178.027 176.600 -0.484 0.000 0.994 222 E CA 0.928 56.925 56.400 -0.672 0.000 0.801 222 E CB -0.128 28.860 29.700 -1.186 0.000 0.743 222 E HN 0.267 nan 8.360 nan 0.000 0.453 223 L N -0.256 120.644 121.223 -0.537 0.000 2.640 223 L HA 0.159 4.499 4.340 0.000 0.000 0.230 223 L C 0.266 176.929 176.870 -0.345 0.000 1.123 223 L CA 0.167 54.739 54.840 -0.446 0.000 0.900 223 L CB 0.062 41.777 42.059 -0.574 0.000 1.146 223 L HN 0.091 nan 8.230 nan 0.000 0.484 224 D N 1.598 121.808 120.400 -0.315 0.000 2.697 224 D HA -0.194 4.446 4.640 0.000 0.000 0.238 224 D C 0.026 176.196 176.300 -0.216 0.000 1.152 224 D CA 0.497 54.358 54.000 -0.232 0.000 0.666 224 D CB -0.933 39.758 40.800 -0.183 0.000 1.037 224 D HN 0.159 nan 8.370 nan 0.000 0.423 225 L N 0.096 121.168 121.223 -0.251 0.000 2.473 225 L HA 0.147 4.487 4.340 0.000 0.000 0.268 225 L C 1.637 178.410 176.870 -0.162 0.000 1.215 225 L CA 0.050 54.765 54.840 -0.209 0.000 0.823 225 L CB 0.315 42.229 42.059 -0.243 0.000 1.099 225 L HN 0.034 nan 8.230 nan 0.000 0.483 226 D N 0.555 120.917 120.400 -0.064 0.000 2.433 226 D HA 0.289 4.929 4.640 0.000 0.000 0.211 226 D C 0.536 176.870 176.300 0.056 0.000 1.114 226 D CA 0.356 54.368 54.000 0.020 0.000 0.837 226 D CB 1.488 42.354 40.800 0.110 0.000 0.984 226 D HN 0.732 nan 8.370 nan 0.000 0.505 227 G N -0.082 108.637 108.800 -0.136 0.000 2.324 227 G HA2 0.345 4.305 3.960 0.000 0.000 0.293 227 G HA3 0.345 4.305 3.960 0.000 0.000 0.293 227 G C -2.104 172.506 174.900 -0.483 0.000 1.297 227 G CA -0.939 43.912 45.100 -0.414 0.000 0.853 227 G HN 0.035 nan 8.290 nan 0.000 0.535 228 Y N -0.961 119.357 120.300 0.030 0.000 2.615 228 Y HA 0.834 5.384 4.550 0.000 0.000 0.341 228 Y C 0.136 176.016 175.900 -0.034 0.000 1.089 228 Y CA -1.235 56.939 58.100 0.123 0.000 1.049 228 Y CB 2.065 40.666 38.460 0.235 0.000 1.296 228 Y HN 0.513 nan 8.280 nan 0.000 0.470 229 R N 2.601 123.216 120.500 0.192 0.000 2.320 229 R HA 0.439 4.780 4.340 0.000 0.000 0.319 229 R C -1.973 174.369 176.300 0.071 0.000 0.969 229 R CA -0.461 55.605 56.100 -0.057 0.000 0.857 229 R CB 0.472 30.531 30.300 -0.402 0.000 1.160 229 R HN 0.863 nan 8.270 nan 0.000 0.491 230 L N 4.197 125.429 121.223 0.015 0.000 2.295 230 L HA 0.193 4.533 4.340 0.000 0.000 0.288 230 L C 0.405 177.294 176.870 0.033 0.000 1.079 230 L CA -0.518 54.318 54.840 -0.006 0.000 0.830 230 L CB 0.724 42.739 42.059 -0.073 0.000 1.200 230 L HN 0.511 nan 8.230 nan 0.000 0.438 231 D N 3.469 123.922 120.400 0.087 0.000 2.389 231 D HA 0.318 4.958 4.640 0.000 0.000 0.247 231 D C 0.847 177.172 176.300 0.043 0.000 1.128 231 D CA 0.364 54.444 54.000 0.134 0.000 0.884 231 D CB 1.108 42.081 40.800 0.289 0.000 1.194 231 D HN 0.712 nan 8.370 nan 0.000 0.441 232 A N 3.484 126.322 122.820 0.031 0.000 2.665 232 A HA -0.231 4.089 4.320 0.000 0.000 0.301 232 A C 1.563 179.103 177.584 -0.074 0.000 1.509 232 A CA 1.204 53.256 52.037 0.026 0.000 0.789 232 A CB -2.303 16.771 19.000 0.124 0.000 1.024 232 A HN 0.758 nan 8.150 nan 0.000 0.460 233 I N -2.082 118.375 120.570 -0.188 0.000 2.756 233 I HA -0.213 3.957 4.170 0.000 0.000 0.262 233 I C 1.889 177.767 176.117 -0.398 0.000 1.225 233 I CA 1.896 63.045 61.300 -0.252 0.000 1.472 233 I CB -0.415 37.426 38.000 -0.264 0.000 1.094 233 I HN 0.629 nan 8.210 nan 0.000 0.454 234 K N 0.566 120.505 120.400 -0.769 0.000 2.504 234 K HA -0.085 4.235 4.320 0.000 0.000 0.195 234 K C 1.204 177.433 176.600 -0.618 0.000 1.036 234 K CA 0.995 56.664 56.287 -1.030 0.000 0.984 234 K CB -0.327 31.077 32.500 -1.827 0.000 0.788 234 K HN 0.499 nan 8.250 nan 0.000 0.488 235 H N 0.101 119.007 119.070 -0.273 0.000 2.586 235 H HA 0.298 4.854 4.556 0.000 0.000 0.273 235 H C 0.137 175.420 175.328 -0.075 0.000 0.997 235 H CA -0.112 55.819 56.048 -0.196 0.000 1.177 235 H CB 0.532 30.141 29.762 -0.255 0.000 1.471 235 H HN 0.120 nan 8.280 nan 0.000 0.538 236 I N 4.179 124.754 120.570 0.008 0.000 2.377 236 I HA 0.184 4.354 4.170 0.000 0.000 0.293 236 I C -2.120 173.944 176.117 -0.089 0.000 0.987 236 I CA -2.255 58.993 61.300 -0.085 0.000 1.185 236 I CB 2.037 39.916 38.000 -0.202 0.000 1.341 236 I HN -0.219 nan 8.210 nan 0.000 0.455 237 P HA -0.106 nan 4.420 nan 0.000 0.260 237 P C 0.452 177.607 177.300 -0.241 0.000 1.172 237 P CA 0.279 63.188 63.100 -0.318 0.000 0.760 237 P CB 0.244 31.665 31.700 -0.465 0.000 0.773 238 F N 3.270 123.125 119.950 -0.158 0.000 2.126 238 F HA -0.165 4.362 4.527 0.000 0.000 0.299 238 F C 2.491 178.196 175.800 -0.159 0.000 1.096 238 F CA 0.613 58.559 58.000 -0.090 0.000 1.255 238 F CB -2.065 36.912 39.000 -0.038 0.000 0.997 238 F HN 0.525 nan 8.300 nan 0.000 0.479 239 W N -0.384 121.001 121.300 0.142 0.000 2.342 239 W HA -0.304 4.356 4.660 0.000 0.000 0.297 239 W C 2.230 178.798 176.519 0.082 0.000 1.213 239 W CA 1.307 58.701 57.345 0.081 0.000 1.251 239 W CB -1.900 27.613 29.460 0.089 0.000 1.136 239 W HN 0.178 nan 8.180 nan 0.000 0.526 240 Y N 2.908 122.659 120.300 -0.914 0.000 2.220 240 Y HA -0.133 4.417 4.550 0.000 0.000 0.291 240 Y C 2.852 178.567 175.900 -0.308 0.000 1.129 240 Y CA 3.065 60.671 58.100 -0.823 0.000 1.161 240 Y CB -0.760 36.818 38.460 -1.470 0.000 0.997 240 Y HN -0.159 nan 8.280 nan 0.000 0.522 241 T N -0.946 113.396 114.554 -0.353 0.000 2.759 241 T HA -0.248 4.102 4.350 0.000 0.000 0.269 241 T C 2.165 176.790 174.700 -0.124 0.000 1.042 241 T CA 1.672 63.642 62.100 -0.217 0.000 1.140 241 T CB -0.625 68.205 68.868 -0.062 0.000 0.864 241 T HN 0.386 nan 8.240 nan 0.000 0.455 242 S N 0.780 116.406 115.700 -0.123 0.000 2.356 242 S HA -0.168 4.302 4.470 0.000 0.000 0.223 242 S C 1.816 176.385 174.600 -0.050 0.000 1.032 242 S CA 1.377 59.529 58.200 -0.079 0.000 1.005 242 S CB -0.561 62.599 63.200 -0.067 0.000 0.867 242 S HN 0.374 nan 8.310 nan 0.000 0.449 243 D N -0.005 120.356 120.400 -0.065 0.000 2.104 243 D HA -0.133 4.507 4.640 0.000 0.000 0.194 243 D C 1.416 177.657 176.300 -0.099 0.000 0.994 243 D CA 1.185 55.159 54.000 -0.043 0.000 0.830 243 D CB -0.559 40.252 40.800 0.020 0.000 0.959 243 D HN 0.645 nan 8.370 nan 0.000 0.452 244 W N 1.464 122.466 121.300 -0.496 0.000 2.333 244 W HA -0.232 4.428 4.660 0.000 0.000 0.316 244 W C 2.284 178.717 176.519 -0.143 0.000 1.215 244 W CA 1.432 58.547 57.345 -0.384 0.000 1.278 244 W CB -0.438 28.690 29.460 -0.553 0.000 1.154 244 W HN -0.233 nan 8.180 nan 0.000 0.486 245 V N 1.202 121.207 119.914 0.151 0.000 2.287 245 V HA -0.338 3.782 4.120 0.000 0.000 0.248 245 V C 2.422 178.465 176.094 -0.085 0.000 1.053 245 V CA 2.415 64.748 62.300 0.055 0.000 1.027 245 V CB -0.937 30.957 31.823 0.118 0.000 0.646 245 V HN 0.175 nan 8.190 nan 0.000 0.447 246 R N -0.937 119.532 120.500 -0.052 0.000 2.105 246 R HA -0.210 4.130 4.340 0.000 0.000 0.239 246 R C 2.315 178.564 176.300 -0.086 0.000 1.135 246 R CA 1.866 57.934 56.100 -0.054 0.000 0.967 246 R CB -0.499 29.789 30.300 -0.020 0.000 0.861 246 R HN 0.679 nan 8.270 nan 0.000 0.442 247 H N 0.677 119.627 119.070 -0.200 0.000 2.326 247 H HA -0.076 4.480 4.556 0.000 0.000 0.301 247 H C 2.005 177.163 175.328 -0.284 0.000 1.081 247 H CA 1.551 57.465 56.048 -0.223 0.000 1.334 247 H CB 0.207 29.816 29.762 -0.255 0.000 1.385 247 H HN 0.029 nan 8.280 nan 0.000 0.504 248 Q N 0.619 120.162 119.800 -0.428 0.000 2.050 248 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 248 Q C 2.487 178.336 176.000 -0.252 0.000 0.980 248 Q CA 1.432 56.982 55.803 -0.422 0.000 0.840 248 Q CB -0.358 28.064 28.738 -0.526 0.000 0.898 248 Q HN 0.506 nan 8.270 nan 0.000 0.424 249 R N 0.583 120.974 120.500 -0.182 0.000 2.152 249 R HA -0.054 4.286 4.340 0.000 0.000 0.232 249 R C 2.021 178.233 176.300 -0.145 0.000 1.117 249 R CA 0.903 56.928 56.100 -0.126 0.000 0.981 249 R CB -0.112 30.138 30.300 -0.084 0.000 0.870 249 R HN 0.280 nan 8.270 nan 0.000 0.451 250 N N 0.578 119.160 118.700 -0.196 0.000 2.300 250 N HA -0.125 4.615 4.740 0.000 0.000 0.179 250 N C 1.039 176.420 175.510 -0.215 0.000 1.016 250 N CA 0.990 53.926 53.050 -0.190 0.000 0.876 250 N CB 0.335 38.700 38.487 -0.203 0.000 0.979 250 N HN 0.204 nan 8.380 nan 0.000 0.432 251 E N 0.282 120.304 120.200 -0.297 0.000 2.318 251 E HA 0.110 4.460 4.350 0.000 0.000 0.193 251 E C 0.315 176.820 176.600 -0.157 0.000 0.998 251 E CA 0.006 56.261 56.400 -0.242 0.000 0.859 251 E CB 0.157 29.671 29.700 -0.311 0.000 0.812 251 E HN 0.277 nan 8.360 nan 0.000 0.492 252 A N 1.446 124.176 122.820 -0.149 0.000 2.306 252 A HA 0.236 4.556 4.320 0.000 0.000 0.314 252 A C 0.384 177.910 177.584 -0.097 0.000 1.164 252 A CA -0.551 51.416 52.037 -0.116 0.000 0.822 252 A CB 0.765 19.696 19.000 -0.115 0.000 1.130 252 A HN -0.192 nan 8.150 nan 0.000 0.496 253 D N 0.293 120.643 120.400 -0.084 0.000 2.162 253 D HA -0.061 4.579 4.640 0.000 0.000 0.203 253 D C 1.061 177.322 176.300 -0.066 0.000 0.967 253 D CA 0.953 54.911 54.000 -0.069 0.000 0.840 253 D CB 0.027 40.791 40.800 -0.060 0.000 0.972 253 D HN 0.774 nan 8.370 nan 0.000 0.482 254 Q N 1.750 121.506 119.800 -0.073 0.000 2.443 254 Q HA 0.052 4.392 4.340 0.000 0.000 0.232 254 Q C -0.283 175.679 176.000 -0.064 0.000 1.026 254 Q CA 0.015 55.778 55.803 -0.066 0.000 0.924 254 Q CB 0.794 29.487 28.738 -0.074 0.000 1.256 254 Q HN -0.023 nan 8.270 nan 0.000 0.519 255 D N 1.097 121.469 120.400 -0.046 0.000 2.362 255 D HA 0.335 4.975 4.640 0.000 0.000 0.242 255 D C -0.356 175.917 176.300 -0.046 0.000 1.132 255 D CA 0.036 54.016 54.000 -0.035 0.000 0.907 255 D CB 0.735 41.530 40.800 -0.009 0.000 1.195 255 D HN 0.372 nan 8.370 nan 0.000 0.429 256 L N 2.275 123.465 121.223 -0.056 0.000 2.372 256 L HA 0.292 4.632 4.340 0.000 0.000 0.273 256 L C -0.416 176.410 176.870 -0.075 0.000 0.989 256 L CA -0.964 53.806 54.840 -0.118 0.000 0.841 256 L CB 1.174 43.123 42.059 -0.184 0.000 1.225 256 L HN 0.232 nan 8.230 nan 0.000 0.414 257 F N 4.770 124.591 119.950 -0.214 0.000 2.399 257 F HA 0.560 5.088 4.527 0.000 0.000 0.342 257 F C -0.399 175.222 175.800 -0.300 0.000 1.106 257 F CA -0.269 57.581 58.000 -0.250 0.000 1.196 257 F CB 1.113 39.908 39.000 -0.342 0.000 1.163 257 F HN 0.060 nan 8.300 nan 0.000 0.547 258 V N 7.312 126.536 119.914 -1.150 0.000 2.525 258 V HA 0.459 4.579 4.120 0.000 0.000 0.299 258 V C -1.075 174.413 176.094 -1.009 0.000 1.034 258 V CA -0.915 60.928 62.300 -0.762 0.000 0.863 258 V CB 1.430 33.109 31.823 -0.240 0.000 0.999 258 V HN 0.702 nan 8.190 nan 0.000 0.423 259 V N 4.654 124.122 119.914 -0.744 0.000 2.483 259 V HA 0.916 5.036 4.120 0.000 0.000 0.297 259 V C 0.362 176.208 176.094 -0.414 0.000 1.027 259 V CA 0.182 62.107 62.300 -0.624 0.000 0.855 259 V CB 1.560 32.969 31.823 -0.690 0.000 0.995 259 V HN 0.965 nan 8.190 nan 0.000 0.424 260 G N 3.936 112.566 108.800 -0.283 0.000 2.412 260 G HA2 0.479 4.439 3.960 0.000 0.000 0.318 260 G HA3 0.479 4.439 3.960 0.000 0.000 0.318 260 G C -0.622 174.269 174.900 -0.016 0.000 1.146 260 G CA -0.418 44.605 45.100 -0.128 0.000 0.882 260 G HN 0.780 nan 8.290 nan 0.000 0.501 261 E N 1.228 121.490 120.200 0.103 0.000 2.042 261 E HA 0.129 4.479 4.350 0.000 0.000 0.260 261 E C -1.411 175.236 176.600 0.079 0.000 0.975 261 E CA -0.649 55.911 56.400 0.267 0.000 0.799 261 E CB 0.610 30.463 29.700 0.255 0.000 1.131 261 E HN 0.413 nan 8.360 nan 0.000 0.423 262 Y N 5.382 125.634 120.300 -0.081 0.000 2.700 262 Y HA 0.122 4.672 4.550 0.000 0.000 0.333 262 Y C -0.711 175.144 175.900 -0.076 0.000 1.036 262 Y CA -0.953 57.005 58.100 -0.237 0.000 1.287 262 Y CB 0.306 38.490 38.460 -0.461 0.000 1.132 262 Y HN 0.528 nan 8.280 nan 0.000 0.510 263 W N 8.862 130.085 121.300 -0.128 0.000 2.581 263 W HA 0.319 4.979 4.660 0.000 0.000 0.359 263 W C -0.955 175.591 176.519 0.044 0.000 1.167 263 W CA -0.171 57.172 57.345 -0.003 0.000 1.517 263 W CB 0.169 29.593 29.460 -0.059 0.000 1.519 263 W HN 0.505 nan 8.180 nan 0.000 0.431 264 K N 3.895 124.181 120.400 -0.190 0.000 2.561 264 K HA 0.008 4.328 4.320 0.000 0.000 0.254 264 K C -0.851 175.634 176.600 -0.193 0.000 0.942 264 K CA -0.544 55.687 56.287 -0.092 0.000 0.818 264 K CB 1.145 33.723 32.500 0.131 0.000 1.306 264 K HN 0.042 nan 8.250 nan 0.000 0.435 265 D N 3.065 123.314 120.400 -0.251 0.000 2.801 265 D HA 0.064 4.704 4.640 0.000 0.000 0.232 265 D C -1.240 174.974 176.300 -0.144 0.000 1.128 265 D CA 0.452 54.297 54.000 -0.258 0.000 1.003 265 D CB 0.130 40.601 40.800 -0.548 0.000 1.110 265 D HN 0.431 nan 8.370 nan 0.000 0.477 266 D N 1.796 122.138 120.400 -0.097 0.000 2.354 266 D HA -0.059 4.581 4.640 0.000 0.000 0.230 266 D C 0.726 176.989 176.300 -0.061 0.000 1.361 266 D CA -0.505 53.457 54.000 -0.063 0.000 0.992 266 D CB 1.171 41.946 40.800 -0.042 0.000 1.409 266 D HN 0.035 nan 8.370 nan 0.000 0.573 267 V N 3.957 123.845 119.914 -0.043 0.000 2.490 267 V HA -0.061 4.059 4.120 0.000 0.000 0.250 267 V C 2.081 178.168 176.094 -0.011 0.000 1.061 267 V CA 2.775 65.060 62.300 -0.024 0.000 1.064 267 V CB -0.152 31.674 31.823 0.005 0.000 0.670 267 V HN 0.651 nan 8.190 nan 0.000 0.461 268 G N -0.870 107.931 108.800 0.001 0.000 2.422 268 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 268 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 268 G C 1.746 176.651 174.900 0.008 0.000 1.146 268 G CA 0.920 46.039 45.100 0.032 0.000 0.769 268 G HN 0.702 nan 8.290 nan 0.000 0.547 269 A N 0.305 123.087 122.820 -0.064 0.000 1.930 269 A HA 0.120 4.440 4.320 0.000 0.000 0.217 269 A C 2.330 179.692 177.584 -0.370 0.000 1.175 269 A CA 1.318 53.263 52.037 -0.153 0.000 0.627 269 A CB -0.322 18.608 19.000 -0.116 0.000 0.815 269 A HN 0.288 nan 8.150 nan 0.000 0.443 270 L N -0.065 120.934 121.223 -0.372 0.000 2.056 270 L HA -0.125 4.215 4.340 0.000 0.000 0.207 270 L C 2.371 179.044 176.870 -0.327 0.000 1.078 270 L CA 1.955 56.517 54.840 -0.462 0.000 0.749 270 L CB -0.752 41.150 42.059 -0.261 0.000 0.901 270 L HN 0.460 nan 8.230 nan 0.000 0.433 271 E N -1.238 118.863 120.200 -0.165 0.000 2.106 271 E HA -0.252 4.098 4.350 0.000 0.000 0.192 271 E C 2.113 178.598 176.600 -0.191 0.000 0.984 271 E CA 1.163 57.475 56.400 -0.146 0.000 0.806 271 E CB -0.288 29.476 29.700 0.105 0.000 0.750 271 E HN 0.392 nan 8.360 nan 0.000 0.458 272 F N 0.644 120.466 119.950 -0.214 0.000 2.095 272 F HA -0.307 4.220 4.527 0.000 0.000 0.298 272 F C 2.303 177.927 175.800 -0.293 0.000 1.104 272 F CA 1.638 59.537 58.000 -0.167 0.000 1.232 272 F CB -0.284 38.667 39.000 -0.081 0.000 0.987 272 F HN 0.008 nan 8.300 nan 0.000 0.475 273 Y N 0.647 120.758 120.300 -0.315 0.000 2.181 273 Y HA -0.218 4.332 4.550 0.000 0.000 0.288 273 Y C 2.024 177.511 175.900 -0.688 0.000 1.146 273 Y CA 1.885 59.618 58.100 -0.612 0.000 1.164 273 Y CB -0.492 37.444 38.460 -0.873 0.000 0.982 273 Y HN 0.099 nan 8.280 nan 0.000 0.515 274 L N -0.406 120.344 121.223 -0.789 0.000 2.141 274 L HA -0.202 4.138 4.340 0.000 0.000 0.209 274 L C 2.058 178.048 176.870 -1.468 0.000 1.094 274 L CA 1.206 55.255 54.840 -1.319 0.000 0.763 274 L CB -0.520 40.307 42.059 -2.052 0.000 0.908 274 L HN 0.183 nan 8.230 nan 0.000 0.437 275 D N -0.025 119.792 120.400 -0.972 0.000 2.097 275 D HA -0.174 4.466 4.640 0.000 0.000 0.195 275 D C 2.124 178.141 176.300 -0.472 0.000 0.989 275 D CA 1.069 54.778 54.000 -0.484 0.000 0.827 275 D CB -0.039 40.569 40.800 -0.319 0.000 0.966 275 D HN 0.250 nan 8.370 nan 0.000 0.456 276 E N -0.011 119.848 120.200 -0.569 0.000 2.204 276 E HA -0.100 4.250 4.350 0.000 0.000 0.195 276 E C 1.801 178.142 176.600 -0.431 0.000 0.990 276 E CA 0.566 56.705 56.400 -0.435 0.000 0.821 276 E CB -0.091 29.383 29.700 -0.376 0.000 0.750 276 E HN 0.341 nan 8.360 nan 0.000 0.477 277 M N 0.049 119.284 119.600 -0.609 0.000 2.561 277 M HA 0.037 4.517 4.480 0.000 0.000 0.238 277 M C 0.392 176.506 176.300 -0.310 0.000 1.131 277 M CA 0.141 55.149 55.300 -0.486 0.000 1.046 277 M CB -0.978 31.265 32.600 -0.596 0.000 1.532 277 M HN -0.014 nan 8.290 nan 0.000 0.497 278 N N 0.415 118.950 118.700 -0.276 0.000 2.725 278 N HA -0.228 4.512 4.740 0.000 0.000 0.249 278 N C -1.117 174.422 175.510 0.048 0.000 1.103 278 N CA 0.839 53.857 53.050 -0.054 0.000 0.707 278 N CB -1.519 36.950 38.487 -0.029 0.000 1.043 278 N HN 0.496 nan 8.380 nan 0.000 0.553 279 W N -1.664 119.479 121.300 -0.262 0.000 5.538 279 W HA -0.245 4.415 4.660 0.000 0.000 0.377 279 W C 0.706 177.151 176.519 -0.123 0.000 1.406 279 W CA 0.744 57.898 57.345 -0.320 0.000 0.940 279 W CB -2.105 27.067 29.460 -0.481 0.000 2.536 279 W HN 0.448 nan 8.180 nan 0.000 1.504 280 E N -0.259 119.930 120.200 -0.019 0.000 2.403 280 E HA 0.135 4.485 4.350 0.000 0.000 0.188 280 E C 1.034 177.626 176.600 -0.015 0.000 1.056 280 E CA 0.600 57.010 56.400 0.016 0.000 0.892 280 E CB -0.110 29.574 29.700 -0.027 0.000 1.049 280 E HN 0.471 nan 8.360 nan 0.000 0.465 281 M N -3.476 116.118 119.600 -0.010 0.000 2.880 281 M HA 0.500 4.980 4.480 0.000 0.000 0.269 281 M C -1.147 175.156 176.300 0.005 0.000 1.248 281 M CA -0.933 54.310 55.300 -0.096 0.000 0.821 281 M CB 1.866 34.373 32.600 -0.154 0.000 1.650 281 M HN -0.330 nan 8.290 nan 0.000 0.479 282 S N 0.554 116.175 115.700 -0.132 0.000 2.704 282 S HA 0.887 5.357 4.470 0.000 0.000 0.305 282 S C -0.935 173.593 174.600 -0.121 0.000 1.107 282 S CA -0.864 57.332 58.200 -0.006 0.000 0.993 282 S CB 1.522 64.772 63.200 0.083 0.000 1.110 282 S HN 0.562 nan 8.310 nan 0.000 0.534 283 L N 1.224 122.411 121.223 -0.061 0.000 2.388 283 L HA 0.559 4.900 4.340 0.000 0.000 0.264 283 L C -1.151 175.697 176.870 -0.037 0.000 0.998 283 L CA -0.793 53.991 54.840 -0.093 0.000 0.817 283 L CB 1.238 43.269 42.059 -0.047 0.000 1.338 283 L HN 0.533 nan 8.230 nan 0.000 0.414 284 F N 0.687 120.668 119.950 0.052 0.000 2.563 284 F HA -0.024 4.503 4.527 0.000 0.000 0.363 284 F C 1.169 177.093 175.800 0.207 0.000 1.123 284 F CA 0.109 58.190 58.000 0.136 0.000 1.307 284 F CB 0.205 39.204 39.000 -0.001 0.000 1.115 284 F HN 0.390 nan 8.300 nan 0.000 0.592 285 D N 3.543 124.243 120.400 0.500 0.000 2.608 285 D HA 0.079 4.719 4.640 0.000 0.000 0.224 285 D C 1.154 177.510 176.300 0.093 0.000 1.123 285 D CA 0.180 54.307 54.000 0.211 0.000 1.030 285 D CB 0.256 41.113 40.800 0.095 0.000 1.093 285 D HN 0.294 nan 8.370 nan 0.000 0.497 286 V N 3.750 123.697 119.914 0.055 0.000 2.392 286 V HA -0.171 3.950 4.120 0.000 0.000 0.249 286 V C -0.685 175.302 176.094 -0.178 0.000 1.059 286 V CA 1.415 63.579 62.300 -0.226 0.000 1.051 286 V CB -1.090 30.408 31.823 -0.542 0.000 0.658 286 V HN 0.414 nan 8.190 nan 0.000 0.455 287 P HA -0.134 nan 4.420 nan 0.000 0.216 287 P C 1.931 179.138 177.300 -0.155 0.000 1.153 287 P CA 1.046 64.103 63.100 -0.072 0.000 0.848 287 P CB -0.054 31.600 31.700 -0.076 0.000 0.787 288 L N 0.121 121.175 121.223 -0.283 0.000 2.083 288 L HA -0.156 4.184 4.340 0.000 0.000 0.209 288 L C 2.024 178.446 176.870 -0.746 0.000 1.083 288 L CA 1.924 56.438 54.840 -0.543 0.000 0.752 288 L CB -1.645 40.082 42.059 -0.554 0.000 0.899 288 L HN -0.098 nan 8.230 nan 0.000 0.433 289 N N -1.378 116.943 118.700 -0.632 0.000 2.069 289 N HA -0.301 4.439 4.740 0.000 0.000 0.191 289 N C 1.827 177.097 175.510 -0.401 0.000 1.031 289 N CA 2.074 54.737 53.050 -0.645 0.000 0.852 289 N CB -0.459 37.547 38.487 -0.800 0.000 1.018 289 N HN 0.451 nan 8.380 nan 0.000 0.423 290 Y N 0.186 120.373 120.300 -0.189 0.000 2.421 290 Y HA 0.023 4.573 4.550 0.000 0.000 0.292 290 Y C 2.055 177.939 175.900 -0.026 0.000 1.136 290 Y CA 0.750 58.837 58.100 -0.021 0.000 1.255 290 Y CB -0.259 38.185 38.460 -0.026 0.000 0.991 290 Y HN 0.200 nan 8.280 nan 0.000 0.552 291 N N -0.505 118.166 118.700 -0.049 0.000 2.106 291 N HA -0.151 4.589 4.740 0.000 0.000 0.188 291 N C 1.584 177.023 175.510 -0.119 0.000 1.029 291 N CA 1.257 54.266 53.050 -0.068 0.000 0.848 291 N CB -0.709 37.670 38.487 -0.180 0.000 1.007 291 N HN 0.157 nan 8.380 nan 0.000 0.423 292 F N 0.360 120.215 119.950 -0.159 0.000 2.126 292 F HA -0.148 4.379 4.527 0.000 0.000 0.299 292 F C 2.291 177.883 175.800 -0.348 0.000 1.096 292 F CA 0.464 58.326 58.000 -0.231 0.000 1.255 292 F CB -1.247 37.668 39.000 -0.141 0.000 0.997 292 F HN 0.101 nan 8.300 nan 0.000 0.479 293 Y N 1.089 121.320 120.300 -0.116 0.000 2.145 293 Y HA -0.174 4.376 4.550 0.000 0.000 0.286 293 Y C 2.563 178.381 175.900 -0.137 0.000 1.145 293 Y CA 1.526 59.548 58.100 -0.130 0.000 1.148 293 Y CB -0.578 37.841 38.460 -0.068 0.000 0.981 293 Y HN -0.076 nan 8.280 nan 0.000 0.507 294 R N -0.284 120.123 120.500 -0.154 0.000 2.091 294 R HA -0.167 4.173 4.340 0.000 0.000 0.238 294 R C 2.484 178.572 176.300 -0.353 0.000 1.136 294 R CA 1.240 57.229 56.100 -0.185 0.000 0.959 294 R CB -0.598 29.749 30.300 0.078 0.000 0.856 294 R HN 0.432 nan 8.270 nan 0.000 0.437 295 A N 0.094 122.446 122.820 -0.779 0.000 1.898 295 A HA -0.171 4.149 4.320 0.000 0.000 0.216 295 A C 2.165 179.250 177.584 -0.832 0.000 1.181 295 A CA 1.761 53.064 52.037 -1.223 0.000 0.620 295 A CB -0.646 17.234 19.000 -1.867 0.000 0.819 295 A HN 0.311 nan 8.150 nan 0.000 0.442 296 S N -1.063 114.099 115.700 -0.896 0.000 2.370 296 S HA -0.202 4.268 4.470 0.000 0.000 0.226 296 S C 2.196 176.777 174.600 -0.032 0.000 1.033 296 S CA 1.652 59.561 58.200 -0.486 0.000 1.011 296 S CB -0.353 62.631 63.200 -0.360 0.000 0.852 296 S HN 0.578 nan 8.310 nan 0.000 0.457 297 Q N 0.492 120.160 119.800 -0.220 0.000 2.083 297 Q HA -0.079 4.261 4.340 0.000 0.000 0.198 297 Q C 2.244 178.235 176.000 -0.015 0.000 0.969 297 Q CA 1.305 57.020 55.803 -0.148 0.000 0.838 297 Q CB -0.482 28.026 28.738 -0.384 0.000 0.900 297 Q HN 0.746 nan 8.270 nan 0.000 0.436 298 Q N -0.396 119.403 119.800 -0.001 0.000 2.187 298 Q HA 0.057 4.397 4.340 0.000 0.000 0.199 298 Q C 0.413 176.490 176.000 0.128 0.000 0.957 298 Q CA 0.920 56.770 55.803 0.079 0.000 0.857 298 Q CB 0.295 29.122 28.738 0.147 0.000 0.929 298 Q HN 0.339 nan 8.270 nan 0.000 0.453 299 G N -1.492 107.440 108.800 0.220 0.000 2.587 299 G HA2 -0.269 3.691 3.960 0.000 0.000 0.212 299 G HA3 -0.269 3.691 3.960 0.000 0.000 0.212 299 G C 0.540 175.611 174.900 0.286 0.000 1.327 299 G CA -0.258 44.968 45.100 0.210 0.000 0.898 299 G HN 0.418 nan 8.290 nan 0.000 0.551 300 G N -0.108 108.802 108.800 0.183 0.000 2.485 300 G HA2 0.071 4.031 3.960 0.000 0.000 0.221 300 G HA3 0.071 4.031 3.960 0.000 0.000 0.221 300 G C 2.229 177.296 174.900 0.277 0.000 1.115 300 G CA 2.500 47.756 45.100 0.260 0.000 0.751 300 G HN 2.117 nan 8.290 nan 0.000 0.567 301 S N -1.053 114.771 115.700 0.207 0.000 2.469 301 S HA -0.036 4.434 4.470 0.000 0.000 0.238 301 S C 1.012 175.735 174.600 0.205 0.000 0.998 301 S CA -0.102 58.200 58.200 0.169 0.000 0.957 301 S CB -0.423 62.837 63.200 0.100 0.000 0.764 301 S HN 0.409 nan 8.310 nan 0.000 0.514 302 Y N 3.313 123.698 120.300 0.142 0.000 2.544 302 Y HA 0.216 4.766 4.550 0.000 0.000 0.330 302 Y C 0.198 176.214 175.900 0.194 0.000 1.136 302 Y CA -0.595 57.584 58.100 0.132 0.000 1.417 302 Y CB 0.324 38.848 38.460 0.106 0.000 1.229 302 Y HN 0.063 nan 8.280 nan 0.000 0.532 303 D N 7.197 127.500 120.400 -0.162 0.000 2.359 303 D HA -0.006 4.634 4.640 0.000 0.000 0.250 303 D C 0.869 177.256 176.300 0.145 0.000 1.264 303 D CA -0.034 53.991 54.000 0.042 0.000 0.911 303 D CB 0.681 41.448 40.800 -0.054 0.000 1.056 303 D HN 0.695 nan 8.370 nan 0.000 0.499 304 M N 3.219 123.077 119.600 0.430 0.000 2.435 304 M HA -0.127 4.353 4.480 0.000 0.000 0.262 304 M C 1.657 178.245 176.300 0.480 0.000 1.065 304 M CA 0.962 56.588 55.300 0.543 0.000 1.076 304 M CB -0.501 32.404 32.600 0.509 0.000 1.403 304 M HN 0.394 nan 8.290 nan 0.000 0.454 305 R N -0.060 120.655 120.500 0.359 0.000 2.237 305 R HA -0.088 4.252 4.340 0.000 0.000 0.219 305 R C 1.007 177.404 176.300 0.162 0.000 1.080 305 R CA 1.026 57.321 56.100 0.324 0.000 0.995 305 R CB -0.354 30.101 30.300 0.257 0.000 0.875 305 R HN 0.599 nan 8.270 nan 0.000 0.462 306 N N -0.043 118.725 118.700 0.114 0.000 2.230 306 N HA 0.021 4.761 4.740 0.000 0.000 0.202 306 N C 1.032 176.610 175.510 0.114 0.000 1.119 306 N CA -0.293 52.773 53.050 0.027 0.000 0.851 306 N CB 0.319 38.760 38.487 -0.076 0.000 0.990 306 N HN 0.013 nan 8.380 nan 0.000 0.497 307 I N 1.112 121.847 120.570 0.275 0.000 2.248 307 I HA -0.221 3.949 4.170 0.000 0.000 0.248 307 I C 1.291 177.447 176.117 0.064 0.000 1.107 307 I CA 1.604 63.109 61.300 0.342 0.000 1.373 307 I CB 0.100 38.389 38.000 0.481 0.000 1.055 307 I HN 0.218 nan 8.210 nan 0.000 0.418 308 L N -0.341 120.814 121.223 -0.113 0.000 2.607 308 L HA 0.148 4.488 4.340 0.000 0.000 0.228 308 L C 1.141 177.910 176.870 -0.167 0.000 1.123 308 L CA -0.221 54.495 54.840 -0.207 0.000 0.890 308 L CB -0.346 41.496 42.059 -0.361 0.000 1.103 308 L HN 0.059 nan 8.230 nan 0.000 0.468 309 R N 0.819 121.250 120.500 -0.116 0.000 2.449 309 R HA 0.227 4.567 4.340 0.000 0.000 0.296 309 R C 1.092 177.353 176.300 -0.066 0.000 1.047 309 R CA 1.081 57.129 56.100 -0.086 0.000 1.018 309 R CB 0.332 30.597 30.300 -0.059 0.000 0.962 309 R HN 0.259 nan 8.270 nan 0.000 0.428 310 G N 2.458 111.220 108.800 -0.063 0.000 2.176 310 G HA2 -0.337 3.623 3.960 0.000 0.000 0.253 310 G HA3 -0.337 3.623 3.960 0.000 0.000 0.253 310 G C 0.013 174.878 174.900 -0.058 0.000 0.979 310 G CA 0.369 45.440 45.100 -0.048 0.000 0.641 310 G HN 0.841 nan 8.290 nan 0.000 0.530 311 S N -0.504 115.144 115.700 -0.085 0.000 2.614 311 S HA 0.636 5.106 4.470 0.000 0.000 0.265 311 S C 1.367 175.942 174.600 -0.041 0.000 1.303 311 S CA 0.088 58.230 58.200 -0.096 0.000 1.000 311 S CB 1.852 64.960 63.200 -0.153 0.000 0.935 311 S HN 1.054 nan 8.310 nan 0.000 0.551 312 L N 2.553 123.771 121.223 -0.009 0.000 2.131 312 L HA 0.119 4.459 4.340 0.000 0.000 0.206 312 L C 2.407 179.326 176.870 0.082 0.000 1.087 312 L CA 1.451 56.336 54.840 0.076 0.000 0.767 312 L CB -0.778 41.340 42.059 0.099 0.000 0.917 312 L HN 0.729 nan 8.230 nan 0.000 0.441 313 V N -0.038 119.895 119.914 0.031 0.000 2.469 313 V HA -0.309 3.811 4.120 0.000 0.000 0.251 313 V C 2.542 178.616 176.094 -0.033 0.000 1.064 313 V CA 2.235 64.548 62.300 0.021 0.000 1.066 313 V CB -0.353 31.466 31.823 -0.006 0.000 0.667 313 V HN 0.757 nan 8.190 nan 0.000 0.461 314 E N -0.223 119.933 120.200 -0.074 0.000 2.077 314 E HA -0.197 4.153 4.350 0.000 0.000 0.193 314 E C 2.029 178.552 176.600 -0.129 0.000 0.989 314 E CA 1.650 57.981 56.400 -0.115 0.000 0.800 314 E CB -0.270 29.352 29.700 -0.130 0.000 0.746 314 E HN 0.672 nan 8.360 nan 0.000 0.452 315 A N -0.126 122.610 122.820 -0.139 0.000 1.956 315 A HA 0.016 4.336 4.320 0.000 0.000 0.212 315 A C 0.693 177.922 177.584 -0.591 0.000 1.188 315 A CA 0.504 52.338 52.037 -0.338 0.000 0.675 315 A CB 0.139 18.956 19.000 -0.305 0.000 0.845 315 A HN 0.330 nan 8.150 nan 0.000 0.455 316 H N -0.764 118.348 119.070 0.070 0.000 2.439 316 H HA 0.178 4.734 4.556 0.000 0.000 0.228 316 H C -2.151 173.263 175.328 0.143 0.000 1.423 316 H CA -1.257 54.870 56.048 0.132 0.000 1.386 316 H CB 0.563 30.500 29.762 0.291 0.000 1.641 316 H HN 0.332 nan 8.280 nan 0.000 0.508 317 P HA -0.199 nan 4.420 nan 0.000 0.217 317 P C 1.502 178.848 177.300 0.076 0.000 1.148 317 P CA 0.963 64.106 63.100 0.072 0.000 0.834 317 P CB 0.512 32.215 31.700 0.004 0.000 0.783 318 M N -1.360 118.276 119.600 0.059 0.000 2.492 318 M HA -0.037 4.443 4.480 0.000 0.000 0.262 318 M C 1.363 177.509 176.300 -0.256 0.000 1.090 318 M CA 1.303 56.541 55.300 -0.102 0.000 1.110 318 M CB -0.670 31.826 32.600 -0.173 0.000 1.407 318 M HN -0.013 nan 8.290 nan 0.000 0.470 319 H N -1.684 117.511 119.070 0.209 0.000 2.581 319 H HA 0.561 5.117 4.556 0.000 0.000 0.275 319 H C -0.502 174.930 175.328 0.174 0.000 1.126 319 H CA 0.030 56.208 56.048 0.217 0.000 1.097 319 H CB 0.163 30.118 29.762 0.320 0.000 1.626 319 H HN 0.178 nan 8.280 nan 0.000 0.565 320 A N 1.386 124.345 122.820 0.232 0.000 2.331 320 A HA 0.520 4.840 4.320 0.000 0.000 0.320 320 A C -0.273 177.438 177.584 0.212 0.000 1.138 320 A CA -0.507 51.649 52.037 0.198 0.000 0.790 320 A CB 1.427 20.532 19.000 0.175 0.000 1.206 320 A HN 0.067 nan 8.150 nan 0.000 0.470 321 V N 3.405 123.434 119.914 0.191 0.000 2.328 321 V HA 0.400 4.520 4.120 0.000 0.000 0.278 321 V C 0.583 176.912 176.094 0.392 0.000 1.021 321 V CA -0.171 62.258 62.300 0.214 0.000 0.838 321 V CB 1.106 32.898 31.823 -0.053 0.000 0.999 321 V HN 1.022 nan 8.190 nan 0.000 0.447 322 T N 3.166 117.932 114.554 0.353 0.000 2.889 322 T HA 0.804 5.154 4.350 0.000 0.000 0.291 322 T C -0.631 174.372 174.700 0.505 0.000 0.995 322 T CA -0.415 61.904 62.100 0.364 0.000 1.092 322 T CB 1.249 70.242 68.868 0.209 0.000 0.954 322 T HN 0.631 nan 8.240 nan 0.000 0.506 323 F N -0.611 119.461 119.950 0.203 0.000 2.713 323 F HA 0.676 5.203 4.527 0.000 0.000 0.311 323 F C -0.346 175.508 175.800 0.089 0.000 1.141 323 F CA -1.543 56.548 58.000 0.152 0.000 0.939 323 F CB 0.538 39.655 39.000 0.196 0.000 1.325 323 F HN 0.253 nan 8.300 nan 0.000 0.453 324 V N -0.606 119.237 119.914 -0.119 0.000 2.922 324 V HA 0.302 4.422 4.120 0.000 0.000 0.242 324 V C -0.355 175.636 176.094 -0.172 0.000 1.094 324 V CA 0.896 63.013 62.300 -0.306 0.000 1.106 324 V CB -0.129 31.248 31.823 -0.743 0.000 0.799 324 V HN 0.808 nan 8.190 nan 0.000 0.474 325 D N -0.606 119.831 120.400 0.062 0.000 2.653 325 D HA 0.393 5.033 4.640 0.000 0.000 0.258 325 D C -1.412 174.674 176.300 -0.357 0.000 1.252 325 D CA -0.219 53.775 54.000 -0.011 0.000 0.777 325 D CB 2.595 43.353 40.800 -0.071 0.000 1.339 325 D HN 0.397 nan 8.370 nan 0.000 0.422 326 N N -1.808 116.488 118.700 -0.673 0.000 3.316 326 N HA 0.123 4.863 4.740 0.000 0.000 0.300 326 N C 0.858 175.876 175.510 -0.820 0.000 1.567 326 N CA -0.487 51.902 53.050 -1.101 0.000 0.821 326 N CB 0.140 38.357 38.487 -0.451 0.000 1.748 326 N HN 0.369 nan 8.380 nan 0.000 0.603 327 H N -1.597 117.236 119.070 -0.396 0.000 2.489 327 H HA 0.047 4.603 4.556 0.000 0.000 0.293 327 H C -0.356 174.921 175.328 -0.085 0.000 1.066 327 H CA 1.312 57.394 56.048 0.056 0.000 1.305 327 H CB -0.219 29.730 29.762 0.313 0.000 1.386 327 H HN 0.540 nan 8.280 nan 0.000 0.551 328 D N 0.865 120.770 120.400 -0.824 0.000 2.271 328 D HA -0.056 4.585 4.640 0.000 0.000 0.206 328 D C 1.905 177.877 176.300 -0.546 0.000 0.967 328 D CA 1.788 55.309 54.000 -0.799 0.000 0.867 328 D CB 0.111 40.273 40.800 -1.063 0.000 0.960 328 D HN 0.630 nan 8.370 nan 0.000 0.509 329 T N -1.287 113.039 114.554 -0.380 0.000 3.081 329 T HA -0.001 4.349 4.350 0.000 0.000 0.250 329 T C 1.053 175.764 174.700 0.018 0.000 1.100 329 T CA -0.362 61.632 62.100 -0.176 0.000 1.038 329 T CB 0.015 68.844 68.868 -0.065 0.000 0.962 329 T HN 0.159 nan 8.240 nan 0.000 0.516 330 Q N 1.515 121.321 119.800 0.009 0.000 2.454 330 Q HA 0.300 4.640 4.340 0.000 0.000 0.247 330 Q C -2.698 173.181 176.000 -0.202 0.000 1.028 330 Q CA -2.073 53.706 55.803 -0.040 0.000 0.910 330 Q CB -0.540 28.201 28.738 0.006 0.000 1.276 330 Q HN 0.081 nan 8.270 nan 0.000 0.489 331 P HA -0.078 nan 4.420 nan 0.000 0.261 331 P C 0.518 177.729 177.300 -0.148 0.000 1.173 331 P CA 1.801 64.749 63.100 -0.252 0.000 0.760 331 P CB 0.213 31.704 31.700 -0.348 0.000 0.783 332 G N 1.186 109.918 108.800 -0.115 0.000 2.234 332 G HA2 -0.211 3.749 3.960 0.000 0.000 0.260 332 G HA3 -0.211 3.749 3.960 0.000 0.000 0.260 332 G C 0.261 175.045 174.900 -0.193 0.000 0.987 332 G CA -0.111 44.926 45.100 -0.105 0.000 0.625 332 G HN 0.506 nan 8.290 nan 0.000 0.532 333 E N 0.523 120.552 120.200 -0.285 0.000 2.312 333 E HA 0.513 4.863 4.350 0.000 0.000 0.259 333 E C 1.840 178.216 176.600 -0.374 0.000 1.122 333 E CA 0.186 56.307 56.400 -0.466 0.000 0.922 333 E CB 0.847 30.160 29.700 -0.644 0.000 1.109 333 E HN 0.409 nan 8.360 nan 0.000 0.442 334 S N 0.323 115.757 115.700 -0.443 0.000 2.402 334 S HA -0.148 4.322 4.470 0.000 0.000 0.233 334 S C 1.325 175.748 174.600 -0.294 0.000 1.030 334 S CA 1.069 59.070 58.200 -0.333 0.000 1.003 334 S CB -0.170 62.818 63.200 -0.353 0.000 0.813 334 S HN 0.457 nan 8.310 nan 0.000 0.477 335 L N 1.351 122.336 121.223 -0.397 0.000 3.094 335 L HA 0.402 4.742 4.340 0.000 0.000 0.254 335 L C 0.375 177.117 176.870 -0.212 0.000 1.298 335 L CA -0.331 54.307 54.840 -0.336 0.000 1.050 335 L CB -0.127 41.446 42.059 -0.810 0.000 1.420 335 L HN 0.304 nan 8.230 nan 0.000 0.548 336 E N 2.122 122.211 120.200 -0.185 0.000 2.694 336 E HA -0.048 4.302 4.350 0.000 0.000 0.250 336 E C -0.025 176.414 176.600 -0.268 0.000 0.963 336 E CA 0.441 56.745 56.400 -0.161 0.000 0.949 336 E CB 0.455 30.096 29.700 -0.097 0.000 0.911 336 E HN 0.399 nan 8.360 nan 0.000 0.500 337 S N 4.693 120.132 115.700 -0.435 0.000 2.552 337 S HA 0.032 4.502 4.470 0.000 0.000 0.183 337 S C -0.686 173.557 174.600 -0.595 0.000 0.841 337 S CA -0.870 56.593 58.200 -1.229 0.000 1.048 337 S CB -0.479 62.127 63.200 -0.991 0.000 1.714 337 S HN 0.598 nan 8.310 nan 0.000 0.488 338 W N 2.541 123.639 121.300 -0.338 0.000 2.251 338 W HA 0.436 5.096 4.660 0.000 0.000 0.327 338 W C -1.040 175.590 176.519 0.185 0.000 1.361 338 W CA -0.166 57.174 57.345 -0.009 0.000 1.234 338 W CB 0.954 30.450 29.460 0.059 0.000 1.212 338 W HN 0.201 nan 8.180 nan 0.000 0.557 339 V N 7.654 127.247 119.914 -0.534 0.000 2.385 339 V HA 0.218 4.338 4.120 0.000 0.000 0.269 339 V C 0.983 176.731 176.094 -0.577 0.000 1.043 339 V CA -0.617 61.442 62.300 -0.402 0.000 0.906 339 V CB 0.161 31.757 31.823 -0.379 0.000 0.995 339 V HN 0.638 nan 8.190 nan 0.000 0.467 340 A N 3.802 126.520 122.820 -0.169 0.000 2.492 340 A HA 0.124 4.444 4.320 0.000 0.000 0.236 340 A C 1.258 178.822 177.584 -0.033 0.000 1.078 340 A CA -0.110 51.958 52.037 0.052 0.000 0.773 340 A CB -0.001 19.177 19.000 0.296 0.000 1.023 340 A HN 0.866 nan 8.150 nan 0.000 0.504 341 D N 0.299 120.787 120.400 0.147 0.000 2.158 341 D HA -0.194 4.446 4.640 0.000 0.000 0.197 341 D C 1.831 178.193 176.300 0.104 0.000 0.995 341 D CA 2.028 56.101 54.000 0.121 0.000 0.846 341 D CB -0.284 40.627 40.800 0.185 0.000 0.941 341 D HN 0.859 nan 8.370 nan 0.000 0.456 342 W N 0.146 121.492 121.300 0.077 0.000 2.358 342 W HA -0.130 4.531 4.660 0.000 0.000 0.303 342 W C 1.680 178.240 176.519 0.067 0.000 1.208 342 W CA 0.232 57.619 57.345 0.070 0.000 1.274 342 W CB -1.313 28.202 29.460 0.091 0.000 1.138 342 W HN -0.049 nan 8.180 nan 0.000 0.515 343 F N 2.362 121.622 119.950 -1.151 0.000 2.664 343 F HA 0.132 4.659 4.527 0.000 0.000 0.296 343 F C 2.624 178.053 175.800 -0.618 0.000 1.125 343 F CA 1.327 58.630 58.000 -1.160 0.000 1.444 343 F CB -0.368 37.691 39.000 -1.569 0.000 1.114 343 F HN -0.233 nan 8.300 nan 0.000 0.576 344 K N 0.880 121.053 120.400 -0.379 0.000 2.074 344 K HA -0.163 4.157 4.320 0.000 0.000 0.209 344 K C -0.970 175.492 176.600 -0.230 0.000 1.048 344 K CA 1.977 58.090 56.287 -0.289 0.000 0.926 344 K CB -1.102 31.313 32.500 -0.141 0.000 0.713 344 K HN 0.147 nan 8.250 nan 0.000 0.444 345 P HA -0.123 nan 4.420 nan 0.000 0.217 345 P C 0.864 178.013 177.300 -0.251 0.000 1.150 345 P CA 0.965 63.976 63.100 -0.148 0.000 0.832 345 P CB 0.109 31.732 31.700 -0.127 0.000 0.787 346 L N -0.663 120.259 121.223 -0.501 0.000 2.093 346 L HA -0.084 4.256 4.340 0.000 0.000 0.208 346 L C 2.479 178.997 176.870 -0.587 0.000 1.085 346 L CA 1.896 56.381 54.840 -0.591 0.000 0.755 346 L CB -1.825 39.629 42.059 -1.008 0.000 0.904 346 L HN -0.097 nan 8.230 nan 0.000 0.435 347 A N -1.616 120.681 122.820 -0.872 0.000 1.898 347 A HA -0.224 4.096 4.320 0.000 0.000 0.216 347 A C 2.210 179.386 177.584 -0.681 0.000 1.181 347 A CA 1.416 52.761 52.037 -1.154 0.000 0.620 347 A CB -0.881 17.189 19.000 -1.550 0.000 0.819 347 A HN 0.377 nan 8.150 nan 0.000 0.442 348 Y N -0.065 120.019 120.300 -0.360 0.000 2.242 348 Y HA -0.058 4.492 4.550 0.000 0.000 0.291 348 Y C 2.892 178.769 175.900 -0.039 0.000 1.137 348 Y CA 0.792 58.804 58.100 -0.146 0.000 1.181 348 Y CB -0.494 37.901 38.460 -0.108 0.000 0.989 348 Y HN 0.333 nan 8.280 nan 0.000 0.527 349 A N -0.779 122.101 122.820 0.099 0.000 1.902 349 A HA -0.194 4.126 4.320 0.000 0.000 0.217 349 A C 2.285 180.073 177.584 0.339 0.000 1.181 349 A CA 2.234 54.370 52.037 0.164 0.000 0.623 349 A CB -1.191 17.850 19.000 0.067 0.000 0.818 349 A HN 0.407 nan 8.150 nan 0.000 0.443 350 T N 0.704 115.443 114.554 0.308 0.000 2.746 350 T HA -0.144 4.206 4.350 0.000 0.000 0.267 350 T C 1.794 176.592 174.700 0.164 0.000 1.039 350 T CA 1.730 64.035 62.100 0.342 0.000 1.142 350 T CB -0.522 68.560 68.868 0.357 0.000 0.866 350 T HN 0.741 nan 8.240 nan 0.000 0.444 351 I N -1.681 118.989 120.570 0.167 0.000 3.030 351 I HA 0.200 4.370 4.170 0.000 0.000 0.270 351 I C 1.840 178.046 176.117 0.148 0.000 1.211 351 I CA 0.907 62.297 61.300 0.150 0.000 1.479 351 I CB -0.309 37.794 38.000 0.171 0.000 1.105 351 I HN 0.124 nan 8.210 nan 0.000 0.447 352 L N 1.313 122.642 121.223 0.177 0.000 2.354 352 L HA 0.056 4.396 4.340 0.000 0.000 0.212 352 L C 2.357 179.306 176.870 0.131 0.000 1.091 352 L CA 1.318 56.254 54.840 0.160 0.000 0.828 352 L CB -0.307 41.858 42.059 0.177 0.000 0.973 352 L HN 0.412 nan 8.230 nan 0.000 0.461 353 T N -3.384 111.288 114.554 0.197 0.000 3.069 353 T HA 0.200 4.550 4.350 0.000 0.000 0.252 353 T C 0.867 175.694 174.700 0.211 0.000 1.053 353 T CA -0.363 61.879 62.100 0.236 0.000 0.964 353 T CB 0.144 69.228 68.868 0.360 0.000 1.005 353 T HN 0.067 nan 8.240 nan 0.000 0.532 354 R N 1.334 121.848 120.500 0.022 0.000 2.573 354 R HA 0.374 4.714 4.340 0.000 0.000 0.272 354 R C 1.522 177.762 176.300 -0.100 0.000 1.009 354 R CA -0.347 55.642 56.100 -0.184 0.000 1.059 354 R CB 1.051 31.098 30.300 -0.421 0.000 1.112 354 R HN 0.494 nan 8.270 nan 0.000 0.517 355 E N 0.648 120.784 120.200 -0.108 0.000 2.208 355 E HA -0.031 4.320 4.350 0.000 0.000 0.193 355 E C 0.555 177.116 176.600 -0.064 0.000 0.988 355 E CA 0.489 56.840 56.400 -0.081 0.000 0.828 355 E CB 0.119 29.777 29.700 -0.069 0.000 0.763 355 E HN 0.599 nan 8.360 nan 0.000 0.478 356 G N 0.331 109.090 108.800 -0.069 0.000 2.420 356 G HA2 0.477 4.437 3.960 0.000 0.000 0.284 356 G HA3 0.477 4.437 3.960 0.000 0.000 0.284 356 G C 0.170 175.072 174.900 0.002 0.000 1.177 356 G CA -0.022 45.055 45.100 -0.038 0.000 0.841 356 G HN 0.527 nan 8.290 nan 0.000 0.527 357 G N -0.573 108.252 108.800 0.042 0.000 2.712 357 G HA2 0.097 4.057 3.960 0.000 0.000 0.686 357 G HA3 0.097 4.057 3.960 0.000 0.000 0.686 357 G C -0.933 174.073 174.900 0.177 0.000 1.321 357 G CA -0.398 44.769 45.100 0.111 0.000 0.813 357 G HN 1.370 nan 8.290 nan 0.000 0.599 358 Y N 3.832 124.169 120.300 0.062 0.000 2.587 358 Y HA 0.569 5.119 4.550 0.000 0.000 0.328 358 Y C -1.879 174.098 175.900 0.128 0.000 0.980 358 Y CA -3.034 55.095 58.100 0.047 0.000 1.272 358 Y CB 1.281 39.738 38.460 -0.006 0.000 1.094 358 Y HN 0.544 nan 8.280 nan 0.000 0.503 359 P HA 0.103 nan 4.420 nan 0.000 0.271 359 P C -0.945 176.455 177.300 0.167 0.000 1.218 359 P CA -0.071 63.161 63.100 0.221 0.000 0.780 359 P CB 1.403 33.234 31.700 0.218 0.000 0.901 360 N N 1.962 120.827 118.700 0.275 0.000 2.346 360 N HA 0.290 5.030 4.740 0.000 0.000 0.289 360 N C -1.437 174.321 175.510 0.413 0.000 1.027 360 N CA -0.736 52.506 53.050 0.320 0.000 0.864 360 N CB 1.281 40.039 38.487 0.453 0.000 1.370 360 N HN -0.025 nan 8.380 nan 0.000 0.481 361 V N 3.777 123.897 119.914 0.344 0.000 2.465 361 V HA 0.357 4.477 4.120 0.000 0.000 0.279 361 V C -0.236 176.091 176.094 0.389 0.000 1.045 361 V CA -0.624 61.898 62.300 0.371 0.000 0.938 361 V CB 0.429 32.307 31.823 0.092 0.000 0.986 361 V HN 0.596 nan 8.190 nan 0.000 0.467 362 F N 4.977 125.102 119.950 0.293 0.000 2.420 362 F HA 0.295 4.822 4.527 0.000 0.000 0.352 362 F C 0.757 176.664 175.800 0.178 0.000 1.108 362 F CA -1.330 56.798 58.000 0.214 0.000 1.162 362 F CB 0.611 39.782 39.000 0.286 0.000 1.118 362 F HN 0.615 nan 8.300 nan 0.000 0.510 363 Y N 5.092 125.202 120.300 -0.317 0.000 2.151 363 Y HA -0.163 4.387 4.550 0.000 0.000 0.284 363 Y C 2.167 177.735 175.900 -0.553 0.000 1.166 363 Y CA 2.343 60.210 58.100 -0.388 0.000 1.163 363 Y CB -0.550 37.691 38.460 -0.365 0.000 0.974 363 Y HN 0.703 nan 8.280 nan 0.000 0.511 364 G N -0.513 107.593 108.800 -1.157 0.000 2.450 364 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 364 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 364 G C 1.316 176.097 174.900 -0.199 0.000 1.130 364 G CA 1.249 45.914 45.100 -0.724 0.000 0.760 364 G HN 0.424 nan 8.290 nan 0.000 0.557 365 D N -0.948 119.387 120.400 -0.108 0.000 2.162 365 D HA -0.030 4.610 4.640 0.000 0.000 0.205 365 D C 1.929 178.186 176.300 -0.073 0.000 0.964 365 D CA 0.371 54.437 54.000 0.110 0.000 0.847 365 D CB -0.231 40.730 40.800 0.267 0.000 0.988 365 D HN 0.306 nan 8.370 nan 0.000 0.480 366 Y N 0.256 120.348 120.300 -0.347 0.000 2.145 366 Y HA -0.257 4.293 4.550 0.000 0.000 0.286 366 Y C 1.446 176.967 175.900 -0.631 0.000 1.145 366 Y CA 1.639 59.404 58.100 -0.559 0.000 1.148 366 Y CB -0.165 37.837 38.460 -0.762 0.000 0.981 366 Y HN -0.034 nan 8.280 nan 0.000 0.507 367 Y N -0.311 119.806 120.300 -0.306 0.000 2.467 367 Y HA 0.414 4.964 4.550 0.000 0.000 0.250 367 Y C 1.103 176.878 175.900 -0.209 0.000 1.155 367 Y CA -0.002 57.890 58.100 -0.346 0.000 1.249 367 Y CB 0.236 38.358 38.460 -0.563 0.000 1.146 367 Y HN 0.154 nan 8.280 nan 0.000 0.524 368 G N 0.996 109.778 108.800 -0.030 0.000 2.781 368 G HA2 -0.202 3.758 3.960 0.000 0.000 0.683 368 G HA3 -0.202 3.758 3.960 0.000 0.000 0.683 368 G C -0.867 174.066 174.900 0.055 0.000 1.390 368 G CA -0.647 44.473 45.100 0.033 0.000 0.850 368 G HN 0.125 nan 8.290 nan 0.000 0.557 369 I N 1.966 122.575 120.570 0.066 0.000 2.595 369 I HA 0.224 4.394 4.170 0.000 0.000 0.275 369 I C -1.610 174.520 176.117 0.021 0.000 1.092 369 I CA -1.981 59.353 61.300 0.057 0.000 1.145 369 I CB 2.188 40.211 38.000 0.038 0.000 1.276 369 I HN 0.273 nan 8.210 nan 0.000 0.497 370 P HA -0.198 nan 4.420 nan 0.000 0.216 370 P C 1.374 178.651 177.300 -0.040 0.000 1.154 370 P CA 1.438 64.536 63.100 -0.003 0.000 0.865 370 P CB 0.173 31.876 31.700 0.004 0.000 0.789 371 N N -0.718 117.942 118.700 -0.067 0.000 2.192 371 N HA -0.170 4.570 4.740 0.000 0.000 0.188 371 N C 0.349 175.754 175.510 -0.175 0.000 1.013 371 N CA 1.558 54.504 53.050 -0.172 0.000 0.863 371 N CB -0.387 37.868 38.487 -0.388 0.000 0.990 371 N HN 0.099 nan 8.380 nan 0.000 0.430 372 D N -1.396 118.927 120.400 -0.129 0.000 2.501 372 D HA 0.246 4.886 4.640 0.000 0.000 0.224 372 D C -0.733 175.530 176.300 -0.061 0.000 1.202 372 D CA -0.167 53.763 54.000 -0.117 0.000 0.829 372 D CB -0.085 40.615 40.800 -0.166 0.000 1.023 372 D HN 0.224 nan 8.370 nan 0.000 0.499 373 N N 0.537 119.216 118.700 -0.036 0.000 2.735 373 N HA -0.177 4.563 4.740 0.000 0.000 0.248 373 N C -0.867 174.659 175.510 0.026 0.000 1.083 373 N CA 0.108 53.156 53.050 -0.004 0.000 0.703 373 N CB -0.762 37.724 38.487 -0.001 0.000 1.005 373 N HN 0.352 nan 8.380 nan 0.000 0.550 374 I N 1.245 121.834 120.570 0.033 0.000 2.304 374 I HA 0.130 4.300 4.170 0.000 0.000 0.291 374 I C 0.924 177.096 176.117 0.092 0.000 1.018 374 I CA -0.550 60.809 61.300 0.097 0.000 1.260 374 I CB 1.130 39.202 38.000 0.121 0.000 1.390 374 I HN 0.144 nan 8.210 nan 0.000 0.475 375 S N 5.360 121.115 115.700 0.092 0.000 2.579 375 S HA 0.494 4.964 4.470 0.000 0.000 0.275 375 S C 0.248 174.870 174.600 0.036 0.000 1.345 375 S CA -0.951 57.280 58.200 0.051 0.000 1.031 375 S CB 1.301 64.525 63.200 0.040 0.000 0.892 375 S HN 0.678 nan 8.310 nan 0.000 0.529 376 A N 1.979 124.791 122.820 -0.013 0.000 2.409 376 A HA 0.431 4.751 4.320 0.000 0.000 0.262 376 A C 0.760 178.269 177.584 -0.125 0.000 1.113 376 A CA -0.680 51.308 52.037 -0.080 0.000 0.790 376 A CB 0.137 19.079 19.000 -0.096 0.000 1.046 376 A HN 0.749 nan 8.150 nan 0.000 0.496 377 K N 2.391 122.683 120.400 -0.178 0.000 2.498 377 K HA 0.088 4.408 4.320 0.000 0.000 0.207 377 K C 1.212 177.619 176.600 -0.321 0.000 1.033 377 K CA -0.053 56.121 56.287 -0.189 0.000 1.138 377 K CB 0.280 32.700 32.500 -0.134 0.000 0.860 377 K HN 0.848 nan 8.250 nan 0.000 0.490 378 K N 1.574 121.672 120.400 -0.505 0.000 2.089 378 K HA -0.229 4.091 4.320 0.000 0.000 0.210 378 K C 0.795 177.147 176.600 -0.414 0.000 1.048 378 K CA 1.956 57.775 56.287 -0.780 0.000 0.926 378 K CB 0.202 32.170 32.500 -0.887 0.000 0.714 378 K HN 0.028 nan 8.250 nan 0.000 0.448 379 D N 0.407 120.647 120.400 -0.266 0.000 2.092 379 D HA -0.223 4.417 4.640 0.000 0.000 0.193 379 D C 1.850 178.065 176.300 -0.141 0.000 0.994 379 D CA 1.219 55.119 54.000 -0.166 0.000 0.828 379 D CB -0.250 40.477 40.800 -0.122 0.000 0.963 379 D HN 0.260 nan 8.370 nan 0.000 0.450 380 M N 0.654 120.167 119.600 -0.145 0.000 2.086 380 M HA -0.133 4.347 4.480 0.000 0.000 0.261 380 M C 2.172 178.390 176.300 -0.138 0.000 1.067 380 M CA 1.241 56.465 55.300 -0.127 0.000 1.116 380 M CB -0.518 32.011 32.600 -0.118 0.000 1.348 380 M HN -0.015 nan 8.290 nan 0.000 0.407 381 I N 0.382 120.839 120.570 -0.188 0.000 2.226 381 I HA -0.312 3.858 4.170 0.000 0.000 0.245 381 I C 1.834 177.917 176.117 -0.057 0.000 1.100 381 I CA 1.261 62.452 61.300 -0.180 0.000 1.374 381 I CB -0.753 37.120 38.000 -0.213 0.000 1.057 381 I HN 0.245 nan 8.210 nan 0.000 0.413 382 D N 0.875 121.255 120.400 -0.034 0.000 2.182 382 D HA -0.178 4.462 4.640 0.000 0.000 0.201 382 D C 2.066 178.365 176.300 -0.001 0.000 0.986 382 D CA 1.201 55.211 54.000 0.017 0.000 0.847 382 D CB -0.126 40.671 40.800 -0.004 0.000 0.942 382 D HN 0.458 nan 8.370 nan 0.000 0.467 383 E N -0.058 120.122 120.200 -0.034 0.000 2.107 383 E HA -0.029 4.321 4.350 0.000 0.000 0.191 383 E C 2.221 178.809 176.600 -0.020 0.000 0.982 383 E CA 0.322 56.702 56.400 -0.034 0.000 0.809 383 E CB 0.057 29.716 29.700 -0.067 0.000 0.756 383 E HN 0.269 nan 8.360 nan 0.000 0.459 384 L N 0.534 121.745 121.223 -0.021 0.000 2.240 384 L HA -0.075 4.265 4.340 0.000 0.000 0.211 384 L C 2.219 179.115 176.870 0.043 0.000 1.106 384 L CA 0.508 55.352 54.840 0.008 0.000 0.793 384 L CB -0.149 41.919 42.059 0.014 0.000 0.927 384 L HN 0.175 nan 8.230 nan 0.000 0.446 385 L N -0.408 120.838 121.223 0.038 0.000 2.179 385 L HA -0.164 4.176 4.340 0.000 0.000 0.208 385 L C 2.214 179.126 176.870 0.070 0.000 1.096 385 L CA 0.860 55.731 54.840 0.053 0.000 0.779 385 L CB -0.382 41.704 42.059 0.044 0.000 0.922 385 L HN 0.256 nan 8.230 nan 0.000 0.443 386 D N 0.398 120.842 120.400 0.074 0.000 2.117 386 D HA -0.171 4.469 4.640 0.000 0.000 0.197 386 D C 2.143 178.567 176.300 0.207 0.000 0.987 386 D CA 1.454 55.522 54.000 0.114 0.000 0.829 386 D CB 0.220 41.082 40.800 0.104 0.000 0.961 386 D HN 0.208 nan 8.370 nan 0.000 0.460 387 A N 0.554 123.477 122.820 0.171 0.000 1.877 387 A HA -0.182 4.138 4.320 0.000 0.000 0.216 387 A C 2.353 180.047 177.584 0.184 0.000 1.186 387 A CA 1.881 54.046 52.037 0.213 0.000 0.620 387 A CB -0.722 18.312 19.000 0.057 0.000 0.822 387 A HN 0.281 nan 8.150 nan 0.000 0.443 388 R N -0.588 119.972 120.500 0.100 0.000 2.070 388 R HA -0.200 4.140 4.340 0.000 0.000 0.233 388 R C 2.505 178.816 176.300 0.019 0.000 1.137 388 R CA 1.898 58.016 56.100 0.030 0.000 0.945 388 R CB -0.384 29.940 30.300 0.041 0.000 0.845 388 R HN 0.719 nan 8.270 nan 0.000 0.430 389 Q N -0.331 119.521 119.800 0.087 0.000 2.084 389 Q HA -0.140 4.201 4.340 0.000 0.000 0.202 389 Q C 0.832 176.958 176.000 0.209 0.000 0.978 389 Q CA 1.772 57.652 55.803 0.128 0.000 0.844 389 Q CB 0.156 28.939 28.738 0.074 0.000 0.898 389 Q HN 0.430 nan 8.270 nan 0.000 0.426 390 N N -1.676 117.082 118.700 0.097 0.000 2.273 390 N HA 0.035 4.775 4.740 0.000 0.000 0.192 390 N C 0.242 175.562 175.510 -0.317 0.000 1.132 390 N CA 0.408 53.354 53.050 -0.172 0.000 0.887 390 N CB 0.541 38.731 38.487 -0.495 0.000 1.048 390 N HN 0.308 nan 8.380 nan 0.000 0.490 391 Y N 0.247 120.662 120.300 0.193 0.000 2.452 391 Y HA 0.428 4.978 4.550 0.000 0.000 0.262 391 Y C 1.069 177.036 175.900 0.111 0.000 1.089 391 Y CA -0.521 57.651 58.100 0.120 0.000 1.262 391 Y CB 0.291 38.719 38.460 -0.054 0.000 1.236 391 Y HN -0.123 nan 8.280 nan 0.000 0.512 392 A N 0.894 123.753 122.820 0.065 0.000 3.026 392 A HA 0.396 4.716 4.320 0.000 0.000 0.272 392 A C -1.255 176.020 177.584 -0.516 0.000 1.782 392 A CA 0.344 52.293 52.037 -0.148 0.000 1.451 392 A CB -1.724 17.186 19.000 -0.151 0.000 1.081 392 A HN 0.366 nan 8.150 nan 0.000 0.611 393 Y N -0.309 120.024 120.300 0.055 0.000 2.581 393 Y HA 0.629 5.179 4.550 0.000 0.000 0.345 393 Y C 0.784 176.710 175.900 0.044 0.000 1.036 393 Y CA -0.108 58.011 58.100 0.031 0.000 1.042 393 Y CB 1.802 40.265 38.460 0.005 0.000 1.289 393 Y HN 1.040 nan 8.280 nan 0.000 0.471 394 G N 0.224 109.134 108.800 0.185 0.000 2.757 394 G HA2 -0.157 3.803 3.960 0.000 0.000 0.638 394 G HA3 -0.157 3.803 3.960 0.000 0.000 0.638 394 G C -0.703 174.235 174.900 0.064 0.000 1.344 394 G CA -0.757 44.415 45.100 0.120 0.000 0.855 394 G HN 0.660 nan 8.290 nan 0.000 0.537 395 T N 1.025 115.606 114.554 0.046 0.000 2.905 395 T HA 0.329 4.679 4.350 0.000 0.000 0.299 395 T C 0.700 175.331 174.700 -0.115 0.000 1.024 395 T CA 1.288 63.365 62.100 -0.039 0.000 1.151 395 T CB 0.888 69.749 68.868 -0.012 0.000 0.987 395 T HN 0.744 nan 8.240 nan 0.000 0.535 396 Q N 2.384 122.063 119.800 -0.202 0.000 2.274 396 Q HA 0.254 4.594 4.340 0.000 0.000 0.260 396 Q C -1.111 174.670 176.000 -0.364 0.000 0.974 396 Q CA -0.807 54.903 55.803 -0.155 0.000 0.876 396 Q CB 0.787 29.495 28.738 -0.049 0.000 1.297 396 Q HN 0.703 nan 8.270 nan 0.000 0.446 397 H N 2.924 122.082 119.070 0.147 0.000 2.658 397 H HA 0.307 4.863 4.556 0.000 0.000 0.337 397 H C -1.246 174.119 175.328 0.060 0.000 1.009 397 H CA -0.744 55.348 56.048 0.074 0.000 1.231 397 H CB 1.646 31.493 29.762 0.142 0.000 1.508 397 H HN 0.652 nan 8.280 nan 0.000 0.517 398 D N 2.133 122.535 120.400 0.004 0.000 2.175 398 D HA 0.188 4.828 4.640 0.000 0.000 0.248 398 D C -0.292 175.841 176.300 -0.278 0.000 1.047 398 D CA -0.128 53.909 54.000 0.062 0.000 0.883 398 D CB 1.273 42.232 40.800 0.265 0.000 1.180 398 D HN 0.474 nan 8.370 nan 0.000 0.438 399 Y N 1.038 121.372 120.300 0.057 0.000 2.490 399 Y HA 0.269 4.819 4.550 0.000 0.000 0.346 399 Y C -0.332 175.522 175.900 -0.076 0.000 1.023 399 Y CA -0.617 57.505 58.100 0.037 0.000 1.142 399 Y CB 0.051 38.529 38.460 0.029 0.000 1.126 399 Y HN 0.238 nan 8.280 nan 0.000 0.647 400 F N 1.482 121.596 119.950 0.273 0.000 2.640 400 F HA 0.193 4.720 4.527 0.000 0.000 0.331 400 F C 0.332 176.258 175.800 0.210 0.000 1.200 400 F CA -0.652 57.497 58.000 0.249 0.000 1.278 400 F CB 0.023 39.148 39.000 0.207 0.000 1.571 400 F HN 0.344 nan 8.300 nan 0.000 0.576 401 D N -2.125 118.459 120.400 0.306 0.000 2.440 401 D HA 0.039 4.679 4.640 0.000 0.000 0.216 401 D C 0.243 176.680 176.300 0.228 0.000 1.150 401 D CA 0.145 54.301 54.000 0.260 0.000 0.832 401 D CB -0.077 40.872 40.800 0.249 0.000 0.992 401 D HN 0.278 nan 8.370 nan 0.000 0.502 402 H N -0.093 119.023 119.070 0.076 0.000 2.996 402 H HA 0.180 4.736 4.556 0.000 0.000 0.368 402 H C -0.265 175.051 175.328 -0.019 0.000 1.185 402 H CA -0.863 55.091 56.048 -0.156 0.000 1.160 402 H CB 1.125 30.667 29.762 -0.366 0.000 1.820 402 H HN 0.075 nan 8.280 nan 0.000 0.547 403 W N 3.339 124.464 121.300 -0.291 0.000 2.465 403 W HA 0.039 4.699 4.660 0.000 0.000 0.268 403 W C 0.114 176.744 176.519 0.184 0.000 1.242 403 W CA 0.871 58.191 57.345 -0.042 0.000 1.248 403 W CB 0.084 29.465 29.460 -0.131 0.000 1.118 403 W HN 0.382 nan 8.180 nan 0.000 0.587 404 D N 0.300 120.791 120.400 0.152 0.000 2.995 404 D HA 0.037 4.677 4.640 0.000 0.000 0.289 404 D C 0.248 176.689 176.300 0.235 0.000 1.116 404 D CA 0.529 54.704 54.000 0.292 0.000 0.994 404 D CB -0.216 40.735 40.800 0.251 0.000 1.209 404 D HN -0.107 nan 8.370 nan 0.000 0.458 405 V N 3.228 123.231 119.914 0.148 0.000 2.385 405 V HA 0.396 4.516 4.120 0.000 0.000 0.269 405 V C 0.395 176.500 176.094 0.018 0.000 1.043 405 V CA -0.490 61.798 62.300 -0.020 0.000 0.906 405 V CB 1.077 32.755 31.823 -0.242 0.000 0.995 405 V HN 0.052 nan 8.190 nan 0.000 0.467 406 V N 2.350 122.272 119.914 0.013 0.000 3.130 406 V HA 1.160 5.280 4.120 0.000 0.000 0.310 406 V C -0.012 175.962 176.094 -0.200 0.000 1.158 406 V CA -0.069 62.210 62.300 -0.034 0.000 1.029 406 V CB 1.871 33.734 31.823 0.066 0.000 1.057 406 V HN 1.076 nan 8.190 nan 0.000 0.436 407 G N 0.225 108.859 108.800 -0.276 0.000 2.488 407 G HA2 0.720 4.680 3.960 0.000 0.000 0.301 407 G HA3 0.720 4.680 3.960 0.000 0.000 0.301 407 G C -2.004 172.824 174.900 -0.120 0.000 1.339 407 G CA -0.040 44.774 45.100 -0.477 0.000 0.803 407 G HN 2.129 nan 8.290 nan 0.000 0.482 408 W N -1.216 120.059 121.300 -0.043 0.000 3.059 408 W HA 0.762 5.422 4.660 0.000 0.000 0.329 408 W C -0.388 176.166 176.519 0.057 0.000 1.246 408 W CA -0.663 56.735 57.345 0.090 0.000 1.190 408 W CB 0.820 30.299 29.460 0.031 0.000 1.423 408 W HN 1.017 nan 8.180 nan 0.000 0.571 409 T N -0.590 114.193 114.554 0.381 0.000 2.901 409 T HA 0.816 5.166 4.350 0.000 0.000 0.293 409 T C -0.985 173.890 174.700 0.291 0.000 1.084 409 T CA -1.165 61.079 62.100 0.239 0.000 1.008 409 T CB 2.187 71.162 68.868 0.178 0.000 1.170 409 T HN 0.639 nan 8.240 nan 0.000 0.509 410 R N 1.266 121.910 120.500 0.241 0.000 2.502 410 R HA 0.354 4.694 4.340 0.000 0.000 0.300 410 R C 0.441 176.876 176.300 0.224 0.000 0.984 410 R CA -0.568 55.651 56.100 0.197 0.000 0.882 410 R CB 1.598 31.995 30.300 0.162 0.000 1.180 410 R HN 0.900 nan 8.270 nan 0.000 0.444 411 E N 1.205 121.523 120.200 0.196 0.000 2.338 411 E HA 0.034 4.384 4.350 0.000 0.000 0.197 411 E C 0.573 177.288 176.600 0.192 0.000 1.007 411 E CA 0.742 57.254 56.400 0.187 0.000 0.849 411 E CB 0.156 29.949 29.700 0.155 0.000 0.774 411 E HN 0.906 nan 8.360 nan 0.000 0.506 412 G N 1.126 110.036 108.800 0.183 0.000 2.730 412 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 412 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 412 G C -0.327 174.657 174.900 0.139 0.000 1.343 412 G CA -0.306 44.900 45.100 0.177 0.000 0.826 412 G HN 0.300 nan 8.290 nan 0.000 0.582 413 S N -1.234 114.529 115.700 0.104 0.000 2.542 413 S HA 0.782 5.252 4.470 0.000 0.000 0.293 413 S C 1.446 176.045 174.600 -0.002 0.000 1.089 413 S CA 0.667 58.899 58.200 0.054 0.000 0.961 413 S CB 1.844 65.077 63.200 0.056 0.000 1.062 413 S HN 2.355 nan 8.310 nan 0.000 0.483 414 S N 1.618 117.319 115.700 0.003 0.000 2.419 414 S HA -0.172 4.298 4.470 0.000 0.000 0.235 414 S C 1.852 176.422 174.600 -0.050 0.000 1.019 414 S CA 1.322 59.514 58.200 -0.012 0.000 0.982 414 S CB -1.208 61.992 63.200 -0.000 0.000 0.789 414 S HN 1.158 nan 8.310 nan 0.000 0.490 415 S N 1.672 117.327 115.700 -0.074 0.000 2.423 415 S HA 0.043 4.513 4.470 0.000 0.000 0.231 415 S C 0.849 175.340 174.600 -0.181 0.000 1.014 415 S CA -0.018 58.113 58.200 -0.115 0.000 0.965 415 S CB -0.389 62.738 63.200 -0.121 0.000 0.785 415 S HN 0.543 nan 8.310 nan 0.000 0.495 416 R N 2.348 122.714 120.500 -0.224 0.000 2.409 416 R HA 0.428 4.768 4.340 0.000 0.000 0.313 416 R C -3.080 173.111 176.300 -0.180 0.000 0.953 416 R CA -2.337 53.591 56.100 -0.286 0.000 0.849 416 R CB 1.300 31.274 30.300 -0.542 0.000 1.171 416 R HN 0.257 nan 8.270 nan 0.000 0.458 417 P HA -0.041 nan 4.420 nan 0.000 0.265 417 P C -0.603 176.640 177.300 -0.095 0.000 1.193 417 P CA 0.085 63.129 63.100 -0.094 0.000 0.765 417 P CB 0.467 32.117 31.700 -0.084 0.000 0.823 418 N N -1.198 117.489 118.700 -0.022 0.000 2.690 418 N HA -0.205 4.535 4.740 0.000 0.000 0.249 418 N C 0.042 175.580 175.510 0.048 0.000 1.125 418 N CA 1.523 54.591 53.050 0.029 0.000 0.794 418 N CB -1.881 36.638 38.487 0.053 0.000 1.152 418 N HN 0.649 nan 8.380 nan 0.000 0.571 419 S N -0.668 115.026 115.700 -0.010 0.000 2.584 419 S HA 0.613 5.083 4.470 0.000 0.000 0.270 419 S C 0.801 175.481 174.600 0.134 0.000 1.346 419 S CA 0.147 58.382 58.200 0.059 0.000 1.018 419 S CB 1.840 65.066 63.200 0.044 0.000 0.899 419 S HN 1.074 nan 8.310 nan 0.000 0.542 420 G N 0.171 109.067 108.800 0.160 0.000 2.435 420 G HA2 0.463 4.423 3.960 0.000 0.000 0.603 420 G HA3 0.463 4.423 3.960 0.000 0.000 0.603 420 G C -1.438 173.340 174.900 -0.203 0.000 1.496 420 G CA -0.489 44.658 45.100 0.078 0.000 0.896 420 G HN 1.863 nan 8.290 nan 0.000 0.657 421 L N -1.358 119.841 121.223 -0.041 0.000 2.720 421 L HA 1.080 5.420 4.340 0.000 0.000 0.261 421 L C -0.296 176.660 176.870 0.143 0.000 1.046 421 L CA -0.833 53.935 54.840 -0.119 0.000 0.886 421 L CB 1.429 43.434 42.059 -0.089 0.000 1.493 421 L HN 2.362 nan 8.230 nan 0.000 0.407 422 A N 0.107 122.917 122.820 -0.017 0.000 2.414 422 A HA 0.788 5.108 4.320 0.000 0.000 0.286 422 A C -0.662 176.677 177.584 -0.408 0.000 1.073 422 A CA -0.324 51.480 52.037 -0.388 0.000 0.727 422 A CB 1.165 19.380 19.000 -1.308 0.000 1.215 422 A HN 0.720 nan 8.150 nan 0.000 0.430 423 T N 3.049 117.261 114.554 -0.570 0.000 2.795 423 T HA 0.626 4.976 4.350 0.000 0.000 0.282 423 T C -0.392 173.866 174.700 -0.737 0.000 0.980 423 T CA -0.018 61.668 62.100 -0.691 0.000 1.012 423 T CB 0.641 68.845 68.868 -1.106 0.000 0.936 423 T HN 0.634 nan 8.240 nan 0.000 0.457 424 I N 5.013 125.322 120.570 -0.434 0.000 2.686 424 I HA 0.711 4.881 4.170 0.000 0.000 0.295 424 I C -1.269 174.715 176.117 -0.221 0.000 1.114 424 I CA -1.294 59.814 61.300 -0.320 0.000 1.038 424 I CB 1.541 39.452 38.000 -0.147 0.000 1.238 424 I HN 0.811 nan 8.210 nan 0.000 0.420 425 M N 4.614 124.104 119.600 -0.184 0.000 2.721 425 M HA 0.653 5.133 4.480 0.000 0.000 0.271 425 M C -1.586 174.706 176.300 -0.014 0.000 1.259 425 M CA -0.682 54.560 55.300 -0.096 0.000 0.835 425 M CB 2.101 34.627 32.600 -0.123 0.000 1.689 425 M HN 0.387 nan 8.290 nan 0.000 0.470 426 S N 0.310 116.040 115.700 0.049 0.000 2.543 426 S HA 0.442 4.912 4.470 0.000 0.000 0.271 426 S C -0.895 173.843 174.600 0.230 0.000 1.148 426 S CA -0.563 57.712 58.200 0.126 0.000 0.914 426 S CB 1.326 64.577 63.200 0.084 0.000 1.096 426 S HN 0.959 nan 8.310 nan 0.000 0.471 427 N N 2.864 121.771 118.700 0.345 0.000 2.270 427 N HA 0.268 5.008 4.740 0.000 0.000 0.198 427 N C 0.544 176.307 175.510 0.422 0.000 1.117 427 N CA 0.258 53.636 53.050 0.547 0.000 0.845 427 N CB 0.569 39.467 38.487 0.684 0.000 0.980 427 N HN 0.608 nan 8.380 nan 0.000 0.486 428 G N -0.212 108.758 108.800 0.284 0.000 3.107 428 G HA2 0.510 4.470 3.960 0.000 0.000 0.233 428 G HA3 0.510 4.470 3.960 0.000 0.000 0.233 428 G C -3.013 171.974 174.900 0.145 0.000 1.168 428 G CA -1.157 44.065 45.100 0.203 0.000 0.801 428 G HN -0.011 nan 8.290 nan 0.000 0.605 429 P HA 0.239 nan 4.420 nan 0.000 0.267 429 P C 0.603 177.944 177.300 0.068 0.000 1.201 429 P CA 0.366 63.519 63.100 0.088 0.000 0.775 429 P CB 0.511 32.267 31.700 0.093 0.000 0.854 430 G N 0.298 109.130 108.800 0.052 0.000 2.653 430 G HA2 0.532 4.493 3.960 0.000 0.000 0.265 430 G HA3 0.532 4.493 3.960 0.000 0.000 0.265 430 G C 0.009 174.909 174.900 -0.001 0.000 1.237 430 G CA 0.122 45.245 45.100 0.038 0.000 0.946 430 G HN 0.743 nan 8.290 nan 0.000 0.522 431 G N -1.730 107.058 108.800 -0.021 0.000 2.341 431 G HA2 0.645 4.605 3.960 0.000 0.000 0.299 431 G HA3 0.645 4.605 3.960 0.000 0.000 0.299 431 G C -0.700 174.086 174.900 -0.189 0.000 1.274 431 G CA 0.496 45.536 45.100 -0.100 0.000 0.853 431 G HN 1.695 nan 8.290 nan 0.000 0.493 432 S N -1.106 114.375 115.700 -0.364 0.000 2.651 432 S HA 0.877 5.347 4.470 0.000 0.000 0.279 432 S C -1.110 173.205 174.600 -0.474 0.000 1.148 432 S CA -0.663 57.147 58.200 -0.650 0.000 0.837 432 S CB 2.700 65.053 63.200 -1.412 0.000 1.138 432 S HN 0.979 nan 8.310 nan 0.000 0.478 433 K N 0.280 120.388 120.400 -0.487 0.000 2.561 433 K HA 0.280 4.600 4.320 0.000 0.000 0.254 433 K C -2.145 174.298 176.600 -0.262 0.000 0.942 433 K CA -0.436 55.680 56.287 -0.284 0.000 0.818 433 K CB 1.276 33.643 32.500 -0.222 0.000 1.306 433 K HN 0.756 nan 8.250 nan 0.000 0.435 434 W N 5.268 126.471 121.300 -0.161 0.000 2.287 434 W HA 0.367 5.027 4.660 0.000 0.000 0.313 434 W C 0.185 176.721 176.519 0.030 0.000 1.267 434 W CA -0.116 57.218 57.345 -0.018 0.000 1.201 434 W CB 0.802 30.285 29.460 0.039 0.000 1.196 434 W HN 0.270 nan 8.180 nan 0.000 0.536 435 M N 3.366 123.100 119.600 0.223 0.000 2.550 435 M HA 0.225 4.705 4.480 0.000 0.000 0.292 435 M C -1.343 174.745 176.300 -0.353 0.000 1.221 435 M CA -1.289 53.821 55.300 -0.317 0.000 0.873 435 M CB 2.379 34.623 32.600 -0.595 0.000 1.727 435 M HN 0.260 nan 8.290 nan 0.000 0.459 436 Y N 1.771 121.482 120.300 -0.982 0.000 2.336 436 Y HA 0.430 4.980 4.550 0.000 0.000 0.335 436 Y C 0.395 175.996 175.900 -0.499 0.000 1.046 436 Y CA -0.294 57.060 58.100 -1.242 0.000 1.198 436 Y CB 0.963 38.490 38.460 -1.556 0.000 1.182 436 Y HN 0.415 nan 8.280 nan 0.000 0.502 437 V N 2.607 121.980 119.914 -0.900 0.000 3.380 437 V HA 0.660 4.780 4.120 0.000 0.000 0.307 437 V C 0.351 176.090 176.094 -0.592 0.000 1.434 437 V CA 0.174 62.168 62.300 -0.509 0.000 1.075 437 V CB -0.255 31.352 31.823 -0.361 0.000 0.954 437 V HN 1.362 nan 8.190 nan 0.000 0.444 438 G N 1.250 109.231 108.800 -1.365 0.000 3.434 438 G HA2 -0.144 3.816 3.960 0.000 0.000 0.686 438 G HA3 -0.144 3.816 3.960 0.000 0.000 0.686 438 G C 0.060 174.747 174.900 -0.355 0.000 1.099 438 G CA 0.004 44.679 45.100 -0.708 0.000 0.931 438 G HN 0.521 nan 8.290 nan 0.000 0.520 439 R N 1.331 121.799 120.500 -0.055 0.000 2.200 439 R HA -0.157 4.183 4.340 0.000 0.000 0.234 439 R C 2.702 179.032 176.300 0.050 0.000 1.127 439 R CA 2.093 58.242 56.100 0.082 0.000 0.989 439 R CB -0.051 30.370 30.300 0.201 0.000 0.869 439 R HN 0.741 nan 8.270 nan 0.000 0.459 440 Q N -0.451 119.377 119.800 0.048 0.000 2.437 440 Q HA -0.109 4.231 4.340 0.000 0.000 0.210 440 Q C 0.172 176.213 176.000 0.068 0.000 0.972 440 Q CA 1.016 56.857 55.803 0.063 0.000 0.903 440 Q CB -0.027 28.755 28.738 0.074 0.000 0.967 440 Q HN 0.359 nan 8.270 nan 0.000 0.486 441 N N 0.963 119.690 118.700 0.045 0.000 2.230 441 N HA 0.208 4.948 4.740 0.000 0.000 0.202 441 N C -0.063 175.459 175.510 0.019 0.000 1.119 441 N CA 0.465 53.568 53.050 0.088 0.000 0.851 441 N CB 0.606 39.183 38.487 0.149 0.000 0.990 441 N HN 0.289 nan 8.380 nan 0.000 0.497 442 A N 0.098 122.921 122.820 0.005 0.000 2.561 442 A HA 0.394 4.714 4.320 0.000 0.000 0.234 442 A C 1.499 179.093 177.584 0.016 0.000 1.055 442 A CA 0.982 53.019 52.037 -0.000 0.000 0.756 442 A CB -0.271 18.748 19.000 0.033 0.000 0.986 442 A HN 0.451 nan 8.150 nan 0.000 0.505 443 G N 0.821 109.620 108.800 -0.001 0.000 2.225 443 G HA2 -0.249 3.711 3.960 0.000 0.000 0.254 443 G HA3 -0.249 3.711 3.960 0.000 0.000 0.254 443 G C 0.327 175.247 174.900 0.033 0.000 0.988 443 G CA 0.706 45.815 45.100 0.016 0.000 0.625 443 G HN 0.977 nan 8.290 nan 0.000 0.527 444 Q N 0.508 120.336 119.800 0.046 0.000 2.354 444 Q HA 0.544 4.884 4.340 0.000 0.000 0.244 444 Q C -0.335 175.731 176.000 0.110 0.000 0.969 444 Q CA 0.452 56.343 55.803 0.146 0.000 0.885 444 Q CB 0.854 29.798 28.738 0.342 0.000 1.241 444 Q HN 0.201 nan 8.270 nan 0.000 0.461 445 T N 1.975 116.664 114.554 0.225 0.000 2.791 445 T HA 0.310 4.660 4.350 0.000 0.000 0.288 445 T C -1.280 173.677 174.700 0.429 0.000 0.999 445 T CA -0.593 61.624 62.100 0.196 0.000 0.952 445 T CB 0.257 69.192 68.868 0.112 0.000 0.938 445 T HN 0.318 nan 8.240 nan 0.000 0.444 446 W N 3.115 124.451 121.300 0.060 0.000 2.496 446 W HA 0.574 5.234 4.660 0.000 0.000 0.327 446 W C 0.643 177.294 176.519 0.221 0.000 1.086 446 W CA -0.999 56.428 57.345 0.136 0.000 1.222 446 W CB 0.802 30.399 29.460 0.229 0.000 1.304 446 W HN 0.601 nan 8.180 nan 0.000 0.547 447 T N -1.245 113.522 114.554 0.356 0.000 2.907 447 T HA 0.271 4.621 4.350 0.000 0.000 0.292 447 T C -0.868 173.835 174.700 0.005 0.000 1.043 447 T CA -0.876 61.369 62.100 0.241 0.000 1.003 447 T CB 2.266 71.183 68.868 0.083 0.000 1.084 447 T HN 0.195 nan 8.240 nan 0.000 0.483 448 D N 1.107 121.360 120.400 -0.245 0.000 2.346 448 D HA 0.138 4.778 4.640 0.000 0.000 0.260 448 D C 1.128 177.248 176.300 -0.300 0.000 1.252 448 D CA -0.477 53.207 54.000 -0.526 0.000 0.895 448 D CB 0.280 40.684 40.800 -0.659 0.000 1.097 448 D HN 0.548 nan 8.370 nan 0.000 0.489 449 L N 2.854 123.902 121.223 -0.293 0.000 2.191 449 L HA -0.163 4.177 4.340 0.000 0.000 0.212 449 L C 2.323 179.092 176.870 -0.168 0.000 1.103 449 L CA 1.499 56.211 54.840 -0.213 0.000 0.769 449 L CB -0.389 41.537 42.059 -0.221 0.000 0.908 449 L HN 0.544 nan 8.230 nan 0.000 0.438 450 T N -4.225 110.214 114.554 -0.191 0.000 3.067 450 T HA 0.097 4.447 4.350 0.000 0.000 0.261 450 T C 1.555 176.179 174.700 -0.127 0.000 1.110 450 T CA 0.551 62.562 62.100 -0.148 0.000 1.113 450 T CB 0.232 69.009 68.868 -0.153 0.000 0.917 450 T HN 0.447 nan 8.240 nan 0.000 0.499 451 G N 1.875 110.589 108.800 -0.143 0.000 2.155 451 G HA2 -0.306 3.654 3.960 0.000 0.000 0.257 451 G HA3 -0.306 3.654 3.960 0.000 0.000 0.257 451 G C 0.833 175.678 174.900 -0.092 0.000 0.983 451 G CA 0.368 45.404 45.100 -0.107 0.000 0.676 451 G HN 0.540 nan 8.290 nan 0.000 0.528 452 N N 0.341 118.976 118.700 -0.108 0.000 2.463 452 N HA 0.017 4.757 4.740 0.000 0.000 0.181 452 N C 0.427 175.904 175.510 -0.054 0.000 1.078 452 N CA 0.695 53.702 53.050 -0.073 0.000 0.902 452 N CB 0.087 38.531 38.487 -0.073 0.000 0.970 452 N HN 0.589 nan 8.380 nan 0.000 0.451 453 N N -0.793 117.862 118.700 -0.075 0.000 2.425 453 N HA 0.161 4.901 4.740 0.000 0.000 0.289 453 N C 0.140 175.638 175.510 -0.020 0.000 1.074 453 N CA -0.199 52.840 53.050 -0.019 0.000 0.905 453 N CB 1.646 40.169 38.487 0.061 0.000 1.586 453 N HN -0.019 nan 8.380 nan 0.000 0.490 454 G N 1.123 109.916 108.800 -0.013 0.000 2.920 454 G HA2 0.184 4.144 3.960 0.000 0.000 0.208 454 G HA3 0.184 4.144 3.960 0.000 0.000 0.208 454 G C 0.643 175.550 174.900 0.012 0.000 1.159 454 G CA 0.283 45.376 45.100 -0.012 0.000 0.784 454 G HN 0.710 nan 8.290 nan 0.000 0.535 455 A N 0.182 123.026 122.820 0.041 0.000 2.531 455 A HA 0.480 4.800 4.320 0.000 0.000 0.236 455 A C 0.623 178.279 177.584 0.120 0.000 1.062 455 A CA 0.363 52.405 52.037 0.010 0.000 0.760 455 A CB 0.375 19.359 19.000 -0.027 0.000 0.995 455 A HN 0.296 nan 8.150 nan 0.000 0.501 456 S N 1.168 116.876 115.700 0.013 0.000 2.456 456 S HA 0.511 4.981 4.470 0.000 0.000 0.316 456 S C -0.730 173.842 174.600 -0.047 0.000 1.089 456 S CA -0.557 57.668 58.200 0.042 0.000 1.101 456 S CB 0.462 63.667 63.200 0.009 0.000 0.995 456 S HN 0.701 nan 8.310 nan 0.000 0.468 457 V N 5.716 125.599 119.914 -0.052 0.000 2.328 457 V HA 0.380 4.500 4.120 0.000 0.000 0.278 457 V C 0.233 176.180 176.094 -0.245 0.000 1.021 457 V CA -0.614 61.512 62.300 -0.291 0.000 0.838 457 V CB 1.293 32.716 31.823 -0.668 0.000 0.999 457 V HN 0.879 nan 8.190 nan 0.000 0.447 458 T N 6.442 120.854 114.554 -0.237 0.000 2.771 458 T HA 0.474 4.824 4.350 0.000 0.000 0.291 458 T C 0.134 174.681 174.700 -0.255 0.000 0.954 458 T CA -0.307 61.687 62.100 -0.178 0.000 1.045 458 T CB 0.683 69.497 68.868 -0.090 0.000 0.917 458 T HN 0.292 nan 8.240 nan 0.000 0.484 459 I N 4.749 125.147 120.570 -0.286 0.000 2.471 459 I HA 0.150 4.320 4.170 0.000 0.000 0.286 459 I C 0.971 177.039 176.117 -0.082 0.000 1.079 459 I CA -0.820 60.320 61.300 -0.268 0.000 1.398 459 I CB -0.285 37.492 38.000 -0.372 0.000 1.403 459 I HN 0.693 nan 8.210 nan 0.000 0.530 460 N N 4.726 123.443 118.700 0.028 0.000 2.322 460 N HA 0.098 4.838 4.740 0.000 0.000 0.270 460 N C 1.225 176.784 175.510 0.082 0.000 1.286 460 N CA 0.025 53.124 53.050 0.081 0.000 0.948 460 N CB -0.046 38.532 38.487 0.152 0.000 1.164 460 N HN 0.626 nan 8.380 nan 0.000 0.551 461 G N -1.443 107.403 108.800 0.077 0.000 2.470 461 G HA2 -0.199 3.761 3.960 0.000 0.000 0.220 461 G HA3 -0.199 3.761 3.960 0.000 0.000 0.220 461 G C 0.438 175.411 174.900 0.121 0.000 1.121 461 G CA 0.568 45.714 45.100 0.076 0.000 0.766 461 G HN 0.677 nan 8.290 nan 0.000 0.553 462 D N -0.095 120.420 120.400 0.191 0.000 2.349 462 D HA 0.190 4.830 4.640 0.000 0.000 0.214 462 D C 1.840 178.413 176.300 0.455 0.000 1.063 462 D CA 0.753 54.939 54.000 0.310 0.000 0.847 462 D CB 0.263 41.259 40.800 0.326 0.000 0.933 462 D HN 0.356 nan 8.370 nan 0.000 0.513 463 G N 0.747 109.704 108.800 0.261 0.000 2.132 463 G HA2 -0.234 3.726 3.960 0.000 0.000 0.234 463 G HA3 -0.234 3.726 3.960 0.000 0.000 0.234 463 G C -0.436 174.399 174.900 -0.107 0.000 0.989 463 G CA -0.428 44.678 45.100 0.011 0.000 0.676 463 G HN 0.118 nan 8.290 nan 0.000 0.522 464 W N -0.101 121.244 121.300 0.074 0.000 2.551 464 W HA 0.684 5.344 4.660 0.000 0.000 0.330 464 W C 0.531 177.093 176.519 0.071 0.000 1.063 464 W CA 0.175 57.609 57.345 0.148 0.000 1.222 464 W CB 2.141 31.752 29.460 0.251 0.000 1.349 464 W HN 0.579 nan 8.180 nan 0.000 0.536 465 G N 1.058 109.925 108.800 0.111 0.000 2.612 465 G HA2 0.490 4.450 3.960 0.000 0.000 0.298 465 G HA3 0.490 4.450 3.960 0.000 0.000 0.298 465 G C -1.888 172.401 174.900 -1.018 0.000 1.336 465 G CA -0.837 43.930 45.100 -0.554 0.000 0.953 465 G HN 0.380 nan 8.290 nan 0.000 0.482 466 E N 0.997 120.250 120.200 -1.579 0.000 2.081 466 E HA 0.494 4.844 4.350 0.000 0.000 0.276 466 E C -1.104 174.700 176.600 -1.327 0.000 0.950 466 E CA -0.581 54.818 56.400 -1.669 0.000 0.776 466 E CB 0.621 29.064 29.700 -2.096 0.000 1.094 466 E HN 0.221 nan 8.360 nan 0.000 0.402 467 F N 3.846 123.337 119.950 -0.766 0.000 2.422 467 F HA 0.452 4.979 4.527 0.000 0.000 0.333 467 F C -0.229 175.225 175.800 -0.576 0.000 1.095 467 F CA -0.612 56.986 58.000 -0.670 0.000 1.038 467 F CB 0.797 39.428 39.000 -0.614 0.000 1.156 467 F HN 0.369 nan 8.300 nan 0.000 0.483 468 F N 0.332 120.222 119.950 -0.100 0.000 2.507 468 F HA 0.659 5.186 4.527 0.000 0.000 0.327 468 F C 0.266 176.141 175.800 0.124 0.000 1.068 468 F CA -0.803 57.194 58.000 -0.003 0.000 0.965 468 F CB 2.228 41.209 39.000 -0.032 0.000 1.192 468 F HN 0.312 nan 8.300 nan 0.000 0.476 469 T N 2.021 116.697 114.554 0.203 0.000 2.956 469 T HA 0.377 4.727 4.350 0.000 0.000 0.312 469 T C -0.728 174.030 174.700 0.096 0.000 1.151 469 T CA -0.793 61.380 62.100 0.122 0.000 1.024 469 T CB 0.865 69.757 68.868 0.039 0.000 1.140 469 T HN 0.523 nan 8.240 nan 0.000 0.473 470 N N 1.040 119.784 118.700 0.074 0.000 2.364 470 N HA 0.404 5.144 4.740 0.000 0.000 0.264 470 N C 0.595 176.142 175.510 0.062 0.000 1.263 470 N CA -0.242 52.846 53.050 0.063 0.000 0.959 470 N CB 0.469 38.984 38.487 0.047 0.000 1.204 470 N HN 0.813 nan 8.380 nan 0.000 0.550 471 G N -1.730 107.108 108.800 0.064 0.000 2.483 471 G HA2 0.355 4.315 3.960 0.000 0.000 0.248 471 G HA3 0.355 4.315 3.960 0.000 0.000 0.248 471 G C 0.696 175.661 174.900 0.109 0.000 1.248 471 G CA 0.104 45.252 45.100 0.080 0.000 0.838 471 G HN 0.713 nan 8.290 nan 0.000 0.566 472 G N -0.598 108.305 108.800 0.171 0.000 2.412 472 G HA2 0.035 3.995 3.960 0.000 0.000 0.297 472 G HA3 0.035 3.995 3.960 0.000 0.000 0.297 472 G C 0.394 175.434 174.900 0.234 0.000 0.965 472 G CA 1.116 46.396 45.100 0.301 0.000 1.134 472 G HN 1.398 nan 8.290 nan 0.000 0.511 473 S N -2.082 113.695 115.700 0.129 0.000 2.671 473 S HA 0.804 5.274 4.470 0.000 0.000 0.277 473 S C -0.906 173.681 174.600 -0.022 0.000 1.165 473 S CA 0.098 58.326 58.200 0.047 0.000 0.822 473 S CB 2.409 65.632 63.200 0.039 0.000 1.150 473 S HN 1.610 nan 8.310 nan 0.000 0.479 474 V N 1.405 121.278 119.914 -0.068 0.000 2.888 474 V HA 0.861 4.981 4.120 0.000 0.000 0.309 474 V C -1.195 174.820 176.094 -0.130 0.000 1.114 474 V CA -0.091 62.139 62.300 -0.115 0.000 0.940 474 V CB 2.044 33.772 31.823 -0.158 0.000 1.021 474 V HN 0.929 nan 8.190 nan 0.000 0.426 475 S N 3.825 119.431 115.700 -0.156 0.000 2.548 475 S HA 0.807 5.277 4.470 0.000 0.000 0.286 475 S C -1.140 173.288 174.600 -0.286 0.000 1.098 475 S CA -0.562 57.488 58.200 -0.251 0.000 0.930 475 S CB 2.013 65.052 63.200 -0.268 0.000 1.070 475 S HN 0.749 nan 8.310 nan 0.000 0.480 476 V N 3.409 123.102 119.914 -0.369 0.000 2.398 476 V HA 0.349 4.469 4.120 0.000 0.000 0.282 476 V C -1.607 174.294 176.094 -0.321 0.000 1.014 476 V CA -0.638 61.497 62.300 -0.276 0.000 0.838 476 V CB 0.336 32.038 31.823 -0.203 0.000 1.018 476 V HN 0.842 nan 8.190 nan 0.000 0.432 477 Y N 4.087 124.307 120.300 -0.132 0.000 2.316 477 Y HA 0.652 5.202 4.550 0.000 0.000 0.331 477 Y C 0.448 176.215 175.900 -0.222 0.000 1.083 477 Y CA -0.519 57.572 58.100 -0.015 0.000 1.206 477 Y CB 1.662 40.328 38.460 0.343 0.000 1.195 477 Y HN 0.536 nan 8.280 nan 0.000 0.497 478 V N -0.258 119.455 119.914 -0.335 0.000 3.181 478 V HA 0.447 4.567 4.120 0.000 0.000 0.308 478 V C -0.651 174.894 176.094 -0.914 0.000 1.214 478 V CA -1.354 60.355 62.300 -0.986 0.000 1.053 478 V CB 2.246 33.284 31.823 -1.308 0.000 1.069 478 V HN 0.826 nan 8.190 nan 0.000 0.441 479 N N 2.022 120.090 118.700 -1.052 0.000 3.050 479 N HA 0.181 4.921 4.740 0.000 0.000 0.289 479 N C 0.177 175.606 175.510 -0.135 0.000 1.209 479 N CA -0.298 52.490 53.050 -0.437 0.000 1.154 479 N CB 0.237 38.609 38.487 -0.191 0.000 1.444 479 N HN 0.882 nan 8.380 nan 0.000 0.529 480 Q N 0.000 119.716 119.800 -0.139 0.000 2.315 480 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 480 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 480 Q CB 0.000 28.681 28.738 -0.094 0.000 1.108 480 Q HN 0.000 nan 8.270 nan 0.000 0.481