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 2poz_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKITGVNIYL LKSGRLHPVL VEISTDEGIT GAGEAGIAYG VGGTAAAGXI DATA SEQUENCE KDLSERFLIG KDPSRIEELW STXYDHSFWA KNGGAIIFAG ISAIEQALWD DATA SEQUENCE IKGKCLGVPV YELFGGKIRD RVRAYANGWY GAADTPDEFA RAVERPLKEG DATA SEQUENCE YGALKFYPLA QRVGSALQHV TRRSXSAEAI ELAYRRVKAV RDAAGPEIEL DATA SEQUENCE XVDLSGGLTT DETIRFCRKI GELDICFVEE PCDPFDNGAL KVISEQIPLP DATA SEQUENCE IAVGERVYTR FGFRKIFELQ ACGIIQPDIG TAGGLXETKK ICAXAEAYNX DATA SEQUENCE RVAPHVCGSS LIETATLQLE ANITNFXIHE HYPAFKADDG YVEVLENPPS DATA SEQUENCE ISSGYFEXPN GPGLGAVLIK RNIEPYLWAS CT 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.874 176.870 0.006 0.000 1.165 3 L CA 0.000 54.842 54.840 0.004 0.000 0.813 3 L CB 0.000 42.060 42.059 0.001 0.000 0.961 4 K N 1.896 122.301 120.400 0.009 0.000 2.482 4 K HA 0.591 4.911 4.320 -0.000 0.000 0.251 4 K C -1.277 175.333 176.600 0.016 0.000 0.936 4 K CA -0.626 55.669 56.287 0.013 0.000 0.791 4 K CB 1.967 34.474 32.500 0.012 0.000 1.213 4 K HN 0.552 nan 8.250 nan 0.000 0.428 5 I N 4.390 124.972 120.570 0.021 0.000 2.517 5 I HA -0.032 4.138 4.170 -0.000 0.000 0.285 5 I C 1.324 177.455 176.117 0.024 0.000 1.106 5 I CA 0.213 61.529 61.300 0.027 0.000 1.402 5 I CB 1.174 39.195 38.000 0.035 0.000 1.399 5 I HN 0.836 nan 8.210 nan 0.000 0.535 6 T N 1.173 115.741 114.554 0.024 0.000 2.990 6 T HA 0.363 4.713 4.350 -0.000 0.000 0.250 6 T C 0.591 175.303 174.700 0.021 0.000 1.041 6 T CA 0.004 62.116 62.100 0.020 0.000 1.010 6 T CB 0.605 69.484 68.868 0.018 0.000 1.003 6 T HN 0.735 nan 8.240 nan 0.000 0.499 7 G N 0.082 108.899 108.800 0.029 0.000 2.616 7 G HA2 0.518 4.478 3.960 -0.000 0.000 0.294 7 G HA3 0.518 4.478 3.960 -0.000 0.000 0.294 7 G C -2.157 172.768 174.900 0.042 0.000 1.489 7 G CA -0.602 44.516 45.100 0.029 0.000 0.836 7 G HN 0.236 nan 8.290 nan 0.000 0.527 8 V N 1.032 120.969 119.914 0.038 0.000 2.525 8 V HA 0.458 4.578 4.120 -0.000 0.000 0.299 8 V C -0.303 175.808 176.094 0.029 0.000 1.034 8 V CA -0.979 61.353 62.300 0.052 0.000 0.863 8 V CB 1.679 33.537 31.823 0.058 0.000 0.999 8 V HN 0.738 nan 8.190 nan 0.000 0.423 9 N N 4.130 122.852 118.700 0.037 0.000 2.399 9 N HA 0.734 5.474 4.740 -0.000 0.000 0.295 9 N C -1.200 174.221 175.510 -0.148 0.000 1.048 9 N CA -0.665 52.325 53.050 -0.100 0.000 0.886 9 N CB 2.220 40.645 38.487 -0.103 0.000 1.185 9 N HN 0.543 nan 8.380 nan 0.000 0.487 10 I N 2.609 123.023 120.570 -0.259 0.000 2.406 10 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 10 I C -1.154 174.820 176.117 -0.239 0.000 0.999 10 I CA -0.670 60.574 61.300 -0.094 0.000 1.124 10 I CB 0.877 38.946 38.000 0.116 0.000 1.289 10 I HN 0.408 nan 8.210 nan 0.000 0.441 11 Y N 6.222 126.606 120.300 0.140 0.000 2.364 11 Y HA 0.541 5.091 4.550 -0.000 0.000 0.340 11 Y C -0.459 175.483 175.900 0.071 0.000 0.975 11 Y CA -0.962 57.230 58.100 0.155 0.000 1.089 11 Y CB 1.815 40.356 38.460 0.134 0.000 1.192 11 Y HN 0.344 nan 8.280 nan 0.000 0.454 12 L N 5.167 126.516 121.223 0.210 0.000 2.356 12 L HA 0.520 4.860 4.340 -0.000 0.000 0.264 12 L C -1.498 175.415 176.870 0.071 0.000 1.029 12 L CA -0.620 54.230 54.840 0.017 0.000 0.897 12 L CB -0.110 41.821 42.059 -0.213 0.000 1.256 12 L HN 0.528 nan 8.230 nan 0.000 0.444 13 L N 3.531 124.717 121.223 -0.063 0.000 2.466 13 L HA 0.402 4.741 4.340 -0.000 0.000 0.257 13 L C 0.387 177.037 176.870 -0.366 0.000 1.189 13 L CA 0.246 54.827 54.840 -0.432 0.000 0.813 13 L CB 0.453 42.254 42.059 -0.429 0.000 1.118 13 L HN 0.529 nan 8.230 nan 0.000 0.471 14 K N 0.852 120.863 120.400 -0.648 0.000 2.521 14 K HA 0.438 4.758 4.320 -0.000 0.000 0.248 14 K C -1.034 175.388 176.600 -0.297 0.000 0.978 14 K CA -0.049 56.085 56.287 -0.255 0.000 0.947 14 K CB 0.963 33.434 32.500 -0.049 0.000 1.165 14 K HN 0.473 nan 8.250 nan 0.000 0.445 15 S N 3.519 119.111 115.700 -0.179 0.000 2.395 15 S HA 0.490 4.960 4.470 -0.000 0.000 0.207 15 S C 0.258 174.842 174.600 -0.026 0.000 1.454 15 S CA 0.373 58.495 58.200 -0.131 0.000 1.211 15 S CB 0.315 63.417 63.200 -0.163 0.000 1.093 15 S HN 1.069 nan 8.310 nan 0.000 0.472 16 G N 5.175 113.972 108.800 -0.005 0.000 2.556 16 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.283 16 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.283 16 G C 0.651 175.497 174.900 -0.089 0.000 1.177 16 G CA 0.422 45.511 45.100 -0.018 0.000 0.978 16 G HN 0.922 nan 8.290 nan 0.000 0.554 17 R N 0.450 120.834 120.500 -0.194 0.000 2.307 17 R HA 0.339 4.679 4.340 -0.000 0.000 0.199 17 R C 0.996 177.160 176.300 -0.227 0.000 1.000 17 R CA 0.506 56.462 56.100 -0.239 0.000 1.023 17 R CB -0.265 29.791 30.300 -0.407 0.000 0.908 17 R HN 0.455 nan 8.270 nan 0.000 0.473 18 L N 1.305 122.408 121.223 -0.201 0.000 2.332 18 L HA 0.361 4.701 4.340 -0.000 0.000 0.269 18 L C -0.578 176.199 176.870 -0.155 0.000 1.016 18 L CA -1.486 53.221 54.840 -0.221 0.000 0.809 18 L CB 1.596 43.579 42.059 -0.127 0.000 1.280 18 L HN 0.252 nan 8.230 nan 0.000 0.447 19 H N -1.733 117.308 119.070 -0.048 0.000 2.380 19 H HA 0.442 4.998 4.556 -0.000 0.000 0.231 19 H C -2.822 172.456 175.328 -0.084 0.000 1.415 19 H CA -2.791 53.205 56.048 -0.087 0.000 1.433 19 H CB -0.267 29.443 29.762 -0.086 0.000 1.544 19 H HN 0.194 nan 8.280 nan 0.000 0.503 20 P HA -0.014 nan 4.420 nan 0.000 0.266 20 P C -0.306 177.005 177.300 0.018 0.000 1.195 20 P CA -0.176 62.926 63.100 0.005 0.000 0.768 20 P CB 1.153 32.841 31.700 -0.020 0.000 0.838 21 V N 5.046 124.975 119.914 0.025 0.000 2.378 21 V HA 0.370 4.490 4.120 -0.000 0.000 0.288 21 V C 0.182 176.312 176.094 0.059 0.000 1.016 21 V CA -0.348 61.960 62.300 0.012 0.000 0.840 21 V CB 0.880 32.676 31.823 -0.044 0.000 0.994 21 V HN 0.344 nan 8.190 nan 0.000 0.431 22 L N 4.943 126.242 121.223 0.126 0.000 2.319 22 L HA 0.837 5.177 4.340 -0.000 0.000 0.267 22 L C -0.629 176.396 176.870 0.260 0.000 1.011 22 L CA -1.084 53.857 54.840 0.168 0.000 0.818 22 L CB 2.223 44.364 42.059 0.138 0.000 1.316 22 L HN 0.416 nan 8.230 nan 0.000 0.432 23 V N 0.866 120.914 119.914 0.224 0.000 2.789 23 V HA 0.493 4.613 4.120 -0.000 0.000 0.311 23 V C -1.308 174.925 176.094 0.232 0.000 1.073 23 V CA -0.175 62.262 62.300 0.229 0.000 0.921 23 V CB 2.290 34.202 31.823 0.148 0.000 1.009 23 V HN 0.906 nan 8.190 nan 0.000 0.426 24 E N 5.620 125.980 120.200 0.266 0.000 2.241 24 E HA 0.502 4.852 4.350 -0.000 0.000 0.263 24 E C -1.563 175.129 176.600 0.153 0.000 0.882 24 E CA -0.627 55.902 56.400 0.215 0.000 0.769 24 E CB 1.706 31.585 29.700 0.298 0.000 1.185 24 E HN 0.717 nan 8.360 nan 0.000 0.415 25 I N 3.189 123.826 120.570 0.111 0.000 2.321 25 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 25 I C -0.133 176.025 176.117 0.069 0.000 0.998 25 I CA -0.464 60.887 61.300 0.085 0.000 1.227 25 I CB 1.805 39.849 38.000 0.074 0.000 1.368 25 I HN 0.372 nan 8.210 nan 0.000 0.466 26 S N 3.679 119.416 115.700 0.061 0.000 2.565 26 S HA 0.660 5.130 4.470 -0.000 0.000 0.290 26 S C 0.054 174.676 174.600 0.037 0.000 1.150 26 S CA -0.688 57.541 58.200 0.049 0.000 1.058 26 S CB 1.865 65.095 63.200 0.050 0.000 1.032 26 S HN 0.751 nan 8.310 nan 0.000 0.510 27 T N -1.697 112.874 114.554 0.029 0.000 2.926 27 T HA 0.395 4.744 4.350 -0.000 0.000 0.289 27 T C 0.496 175.208 174.700 0.019 0.000 1.054 27 T CA -0.810 61.303 62.100 0.022 0.000 1.015 27 T CB 1.100 69.979 68.868 0.018 0.000 1.167 27 T HN 0.510 nan 8.240 nan 0.000 0.526 28 D N -0.179 120.230 120.400 0.015 0.000 2.310 28 D HA -0.112 4.528 4.640 -0.000 0.000 0.212 28 D C 0.940 177.247 176.300 0.012 0.000 0.965 28 D CA 0.779 54.787 54.000 0.013 0.000 0.879 28 D CB -0.076 40.730 40.800 0.011 0.000 0.921 28 D HN 0.626 nan 8.370 nan 0.000 0.510 29 E N -0.251 119.956 120.200 0.011 0.000 2.451 29 E HA 0.243 4.593 4.350 -0.000 0.000 0.194 29 E C 1.320 177.927 176.600 0.011 0.000 1.027 29 E CA 0.342 56.748 56.400 0.010 0.000 0.914 29 E CB 0.420 30.125 29.700 0.008 0.000 1.054 29 E HN 0.483 nan 8.360 nan 0.000 0.461 30 G N 1.682 110.490 108.800 0.014 0.000 2.179 30 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 30 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 30 G C 0.434 175.344 174.900 0.017 0.000 0.977 30 G CA 0.088 45.197 45.100 0.016 0.000 0.641 30 G HN 0.327 nan 8.290 nan 0.000 0.533 31 I N 2.781 123.360 120.570 0.016 0.000 2.379 31 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 31 I C 1.104 177.234 176.117 0.023 0.000 1.063 31 I CA 0.313 61.623 61.300 0.016 0.000 1.351 31 I CB 0.944 38.951 38.000 0.011 0.000 1.410 31 I HN 0.284 nan 8.210 nan 0.000 0.505 32 T N 2.365 116.935 114.554 0.027 0.000 2.925 32 T HA 0.748 5.097 4.350 -0.000 0.000 0.285 32 T C -0.041 174.683 174.700 0.040 0.000 1.021 32 T CA -0.792 61.331 62.100 0.038 0.000 1.042 32 T CB 2.014 70.909 68.868 0.044 0.000 1.037 32 T HN 0.687 nan 8.240 nan 0.000 0.481 33 G N -0.103 108.729 108.800 0.052 0.000 2.542 33 G HA2 0.713 4.673 3.960 -0.000 0.000 0.311 33 G HA3 0.713 4.673 3.960 -0.000 0.000 0.311 33 G C -1.061 173.883 174.900 0.074 0.000 1.298 33 G CA -0.925 44.210 45.100 0.058 0.000 0.973 33 G HN 1.101 nan 8.290 nan 0.000 0.487 34 A N 0.337 123.200 122.820 0.072 0.000 2.350 34 A HA 1.011 5.331 4.320 -0.000 0.000 0.324 34 A C 0.182 177.821 177.584 0.092 0.000 1.118 34 A CA -0.145 51.939 52.037 0.078 0.000 0.783 34 A CB 1.948 20.977 19.000 0.047 0.000 1.236 34 A HN 1.740 nan 8.150 nan 0.000 0.457 35 G N -0.162 108.701 108.800 0.105 0.000 2.690 35 G HA2 0.593 4.553 3.960 -0.000 0.000 0.291 35 G HA3 0.593 4.553 3.960 -0.000 0.000 0.291 35 G C -1.562 173.402 174.900 0.107 0.000 1.403 35 G CA -0.388 44.781 45.100 0.115 0.000 0.864 35 G HN 0.806 nan 8.290 nan 0.000 0.480 36 E N -0.339 119.924 120.200 0.105 0.000 2.275 36 E HA 0.608 4.958 4.350 -0.000 0.000 0.270 36 E C -0.411 176.246 176.600 0.095 0.000 0.882 36 E CA -0.906 55.549 56.400 0.091 0.000 0.758 36 E CB 2.024 31.770 29.700 0.075 0.000 1.195 36 E HN 0.756 nan 8.360 nan 0.000 0.419 37 A N 2.620 125.485 122.820 0.075 0.000 2.328 37 A HA 0.491 4.810 4.320 -0.000 0.000 0.284 37 A C 0.817 178.434 177.584 0.056 0.000 1.160 37 A CA 0.092 52.169 52.037 0.067 0.000 0.818 37 A CB 0.784 19.801 19.000 0.029 0.000 1.087 37 A HN 0.733 nan 8.150 nan 0.000 0.504 38 G N 1.699 110.547 108.800 0.079 0.000 3.318 38 G HA2 0.289 4.249 3.960 -0.000 0.000 0.230 38 G HA3 0.289 4.249 3.960 -0.000 0.000 0.230 38 G C 0.251 175.128 174.900 -0.038 0.000 1.317 38 G CA 0.079 45.226 45.100 0.079 0.000 1.197 38 G HN 0.582 nan 8.290 nan 0.000 0.514 39 I N 1.252 121.777 120.570 -0.075 0.000 3.207 39 I HA 0.240 4.410 4.170 -0.000 0.000 0.343 39 I C 1.438 177.487 176.117 -0.114 0.000 1.378 39 I CA -0.748 60.450 61.300 -0.171 0.000 1.004 39 I CB 0.082 38.022 38.000 -0.101 0.000 1.836 39 I HN 0.162 nan 8.210 nan 0.000 0.513 40 A N 2.067 124.777 122.820 -0.183 0.000 2.208 40 A HA 0.110 4.430 4.320 -0.000 0.000 0.209 40 A C 0.661 177.941 177.584 -0.507 0.000 1.161 40 A CA 0.734 52.665 52.037 -0.178 0.000 0.782 40 A CB -0.164 18.833 19.000 -0.004 0.000 0.816 40 A HN 0.535 nan 8.150 nan 0.000 0.477 41 Y N -4.733 115.375 120.300 -0.319 0.000 2.715 41 Y HA 0.650 5.200 4.550 -0.000 0.000 0.331 41 Y C 0.616 176.500 175.900 -0.026 0.000 1.197 41 Y CA -1.341 56.581 58.100 -0.297 0.000 1.079 41 Y CB 0.200 38.578 38.460 -0.138 0.000 1.298 41 Y HN 0.860 nan 8.280 nan 0.000 0.477 42 G N -0.217 108.687 108.800 0.174 0.000 2.693 42 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.226 42 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.226 42 G C -1.667 173.309 174.900 0.127 0.000 1.354 42 G CA -0.492 44.678 45.100 0.116 0.000 0.873 42 G HN 1.159 nan 8.290 nan 0.000 0.562 43 V N 0.958 120.898 119.914 0.043 0.000 2.347 43 V HA 0.707 4.827 4.120 -0.000 0.000 0.280 43 V C 1.148 177.212 176.094 -0.050 0.000 1.021 43 V CA 1.135 63.439 62.300 0.006 0.000 0.847 43 V CB 0.491 32.311 31.823 -0.006 0.000 0.990 43 V HN 2.580 nan 8.190 nan 0.000 0.444 44 G N 3.280 112.017 108.800 -0.104 0.000 3.268 44 G HA2 -0.056 3.903 3.960 -0.000 0.000 0.220 44 G HA3 -0.056 3.903 3.960 -0.000 0.000 0.220 44 G C 0.829 175.613 174.900 -0.194 0.000 0.942 44 G CA 0.143 45.161 45.100 -0.137 0.000 0.918 44 G HN 0.984 nan 8.290 nan 0.000 0.658 45 G N 0.796 109.404 108.800 -0.320 0.000 2.440 45 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.218 45 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.218 45 G C 1.641 176.307 174.900 -0.390 0.000 1.154 45 G CA 2.418 47.288 45.100 -0.384 0.000 0.767 45 G HN 0.523 nan 8.290 nan 0.000 0.552 46 T N 1.500 115.819 114.554 -0.392 0.000 2.867 46 T HA 0.123 4.473 4.350 -0.000 0.000 0.268 46 T C 2.762 177.252 174.700 -0.350 0.000 1.057 46 T CA 1.234 63.084 62.100 -0.416 0.000 1.136 46 T CB -0.225 68.517 68.868 -0.210 0.000 0.874 46 T HN 0.376 nan 8.240 nan 0.000 0.466 47 A N 1.588 124.268 122.820 -0.233 0.000 1.898 47 A HA 0.213 4.533 4.320 -0.000 0.000 0.216 47 A C 2.663 180.135 177.584 -0.188 0.000 1.181 47 A CA 1.666 53.601 52.037 -0.170 0.000 0.620 47 A CB -1.097 17.819 19.000 -0.140 0.000 0.819 47 A HN 0.497 nan 8.150 nan 0.000 0.442 48 A N -0.073 122.622 122.820 -0.208 0.000 1.902 48 A HA 0.158 4.478 4.320 -0.000 0.000 0.217 48 A C 2.512 179.965 177.584 -0.219 0.000 1.181 48 A CA 2.111 54.044 52.037 -0.175 0.000 0.623 48 A CB -1.041 17.873 19.000 -0.142 0.000 0.818 48 A HN 1.050 nan 8.150 nan 0.000 0.443 49 A N -0.094 122.481 122.820 -0.409 0.000 1.902 49 A HA 0.267 4.587 4.320 -0.000 0.000 0.217 49 A C 1.797 179.145 177.584 -0.393 0.000 1.181 49 A CA 1.431 53.107 52.037 -0.603 0.000 0.623 49 A CB -1.493 16.651 19.000 -1.427 0.000 0.818 49 A HN 0.854 nan 8.150 nan 0.000 0.443 53 K N 1.905 122.379 120.400 0.124 0.000 2.009 53 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 53 K C 1.352 178.001 176.600 0.081 0.000 1.049 53 K CA 2.524 58.892 56.287 0.135 0.000 0.929 53 K CB 0.049 32.691 32.500 0.237 0.000 0.714 53 K HN 0.215 nan 8.250 nan 0.000 0.440 54 D N 0.887 121.333 120.400 0.077 0.000 2.117 54 D HA -0.159 4.480 4.640 -0.000 0.000 0.197 54 D C 2.067 178.390 176.300 0.040 0.000 0.987 54 D CA 1.017 55.043 54.000 0.042 0.000 0.829 54 D CB -0.192 40.638 40.800 0.051 0.000 0.961 54 D HN 0.241 nan 8.370 nan 0.000 0.460 55 L N 0.654 121.938 121.223 0.102 0.000 2.017 55 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 55 L C 2.548 179.530 176.870 0.187 0.000 1.073 55 L CA 0.947 55.915 54.840 0.213 0.000 0.745 55 L CB -0.319 41.852 42.059 0.187 0.000 0.894 55 L HN -0.047 nan 8.230 nan 0.000 0.432 56 S N -0.385 115.383 115.700 0.114 0.000 2.356 56 S HA -0.194 4.276 4.470 -0.000 0.000 0.223 56 S C 1.787 176.410 174.600 0.039 0.000 1.032 56 S CA 1.369 59.624 58.200 0.091 0.000 1.005 56 S CB -0.240 63.004 63.200 0.073 0.000 0.867 56 S HN 0.463 nan 8.310 nan 0.000 0.449 57 E N 0.499 120.697 120.200 -0.002 0.000 2.150 57 E HA -0.135 4.214 4.350 -0.000 0.000 0.193 57 E C 2.224 178.752 176.600 -0.120 0.000 0.985 57 E CA 0.812 57.184 56.400 -0.047 0.000 0.814 57 E CB -0.061 29.611 29.700 -0.048 0.000 0.752 57 E HN 0.195 nan 8.360 nan 0.000 0.466 58 R N -0.022 120.343 120.500 -0.224 0.000 2.140 58 R HA -0.005 4.335 4.340 -0.000 0.000 0.213 58 R C 1.050 176.985 176.300 -0.608 0.000 1.059 58 R CA 1.159 56.946 56.100 -0.521 0.000 1.000 58 R CB 0.103 29.886 30.300 -0.862 0.000 0.910 58 R HN 0.083 nan 8.270 nan 0.000 0.455 59 F N -1.484 118.474 119.950 0.013 0.000 2.789 59 F HA 0.324 4.851 4.527 -0.000 0.000 0.320 59 F C 1.304 177.116 175.800 0.019 0.000 1.079 59 F CA -0.226 57.784 58.000 0.017 0.000 1.205 59 F CB 0.383 39.399 39.000 0.026 0.000 1.046 59 F HN -0.135 nan 8.300 nan 0.000 0.586 60 L N -0.478 120.849 121.223 0.174 0.000 2.286 60 L HA 0.212 4.552 4.340 -0.000 0.000 0.203 60 L C 0.336 177.249 176.870 0.071 0.000 1.068 60 L CA 0.060 54.972 54.840 0.119 0.000 0.811 60 L CB -0.184 41.939 42.059 0.107 0.000 0.989 60 L HN -0.136 nan 8.230 nan 0.000 0.467 61 I N 1.267 121.865 120.570 0.047 0.000 2.752 61 I HA 0.085 4.255 4.170 -0.000 0.000 0.289 61 I C 1.381 177.514 176.117 0.026 0.000 1.197 61 I CA 1.317 62.635 61.300 0.029 0.000 1.432 61 I CB 0.106 38.114 38.000 0.013 0.000 1.359 61 I HN 0.374 nan 8.210 nan 0.000 0.571 62 G N 4.109 112.923 108.800 0.024 0.000 2.225 62 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.254 62 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.254 62 G C 0.545 175.460 174.900 0.025 0.000 0.988 62 G CA -0.224 44.888 45.100 0.020 0.000 0.625 62 G HN 0.531 nan 8.290 nan 0.000 0.527 63 K N 0.638 121.059 120.400 0.035 0.000 2.098 63 K HA 0.395 4.715 4.320 -0.000 0.000 0.257 63 K C -0.569 176.047 176.600 0.025 0.000 0.999 63 K CA -0.532 55.777 56.287 0.036 0.000 0.924 63 K CB 0.755 33.288 32.500 0.055 0.000 1.028 63 K HN 0.118 nan 8.250 nan 0.000 0.466 64 D N 2.900 123.312 120.400 0.020 0.000 2.336 64 D HA 0.048 4.688 4.640 -0.000 0.000 0.249 64 D C -1.519 174.779 176.300 -0.003 0.000 1.213 64 D CA -2.184 51.820 54.000 0.007 0.000 0.870 64 D CB 1.045 41.848 40.800 0.006 0.000 1.076 64 D HN 0.194 nan 8.370 nan 0.000 0.483 65 P HA -0.128 nan 4.420 nan 0.000 0.230 65 P C 1.083 178.336 177.300 -0.078 0.000 1.158 65 P CA 0.543 63.624 63.100 -0.032 0.000 0.769 65 P CB 0.155 31.842 31.700 -0.022 0.000 0.807 66 S N 0.009 115.669 115.700 -0.066 0.000 2.453 66 S HA -0.051 4.419 4.470 -0.000 0.000 0.231 66 S C 1.460 175.993 174.600 -0.111 0.000 1.005 66 S CA 0.161 58.304 58.200 -0.095 0.000 0.949 66 S CB -0.833 62.336 63.200 -0.053 0.000 0.774 66 S HN 0.116 nan 8.310 nan 0.000 0.510 67 R N 1.169 121.628 120.500 -0.068 0.000 4.138 67 R HA 0.379 4.719 4.340 -0.000 0.000 0.206 67 R C 0.657 176.923 176.300 -0.057 0.000 1.667 67 R CA -0.160 55.913 56.100 -0.046 0.000 1.481 67 R CB -0.370 29.928 30.300 -0.003 0.000 1.388 67 R HN 0.506 nan 8.270 nan 0.000 0.776 68 I N 0.408 120.887 120.570 -0.151 0.000 2.142 68 I HA -0.282 3.888 4.170 -0.000 0.000 0.240 68 I C 2.044 178.168 176.117 0.012 0.000 1.078 68 I CA 1.217 62.418 61.300 -0.165 0.000 1.343 68 I CB -0.107 37.577 38.000 -0.527 0.000 1.046 68 I HN 0.387 nan 8.210 nan 0.000 0.405 69 E N 0.765 120.976 120.200 0.019 0.000 2.085 69 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 69 E C 2.015 178.703 176.600 0.147 0.000 0.994 69 E CA 1.362 57.819 56.400 0.095 0.000 0.801 69 E CB -0.221 29.515 29.700 0.060 0.000 0.743 69 E HN 0.554 nan 8.360 nan 0.000 0.453 70 E N 0.313 120.571 120.200 0.097 0.000 2.077 70 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 70 E C 2.135 178.805 176.600 0.117 0.000 0.989 70 E CA 0.521 56.983 56.400 0.103 0.000 0.800 70 E CB 0.128 29.869 29.700 0.069 0.000 0.746 70 E HN 0.072 nan 8.360 nan 0.000 0.452 71 L N -0.123 121.161 121.223 0.102 0.000 2.046 71 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 71 L C 2.151 179.076 176.870 0.093 0.000 1.077 71 L CA 1.532 56.419 54.840 0.078 0.000 0.747 71 L CB -1.421 40.679 42.059 0.068 0.000 0.896 71 L HN 0.437 nan 8.230 nan 0.000 0.432 72 W N 0.464 121.772 121.300 0.013 0.000 2.355 72 W HA -0.256 4.404 4.660 -0.000 0.000 0.309 72 W C 3.152 179.709 176.519 0.064 0.000 1.206 72 W CA 2.280 59.657 57.345 0.054 0.000 1.284 72 W CB -0.177 29.335 29.460 0.087 0.000 1.145 72 W HN 0.086 nan 8.180 nan 0.000 0.502 73 S N -0.428 115.527 115.700 0.425 0.000 2.383 73 S HA -0.130 4.340 4.470 -0.000 0.000 0.229 73 S C 1.131 175.800 174.600 0.114 0.000 1.030 73 S CA 1.627 60.015 58.200 0.313 0.000 1.002 73 S CB -0.915 62.430 63.200 0.241 0.000 0.829 73 S HN 0.147 nan 8.310 nan 0.000 0.467 77 D N 0.149 120.468 120.400 -0.136 0.000 2.178 77 D HA -0.065 4.575 4.640 -0.000 0.000 0.202 77 D C 1.176 177.113 176.300 -0.606 0.000 0.974 77 D CA 1.897 55.676 54.000 -0.369 0.000 0.841 77 D CB -0.082 40.426 40.800 -0.486 0.000 0.953 77 D HN 0.571 nan 8.370 nan 0.000 0.478 78 H N -1.038 117.999 119.070 -0.056 0.000 2.755 78 H HA 0.221 4.777 4.556 -0.000 0.000 0.273 78 H C 1.668 177.123 175.328 0.211 0.000 1.055 78 H CA 0.376 56.488 56.048 0.106 0.000 1.191 78 H CB 0.549 30.472 29.762 0.268 0.000 1.536 78 H HN 0.080 nan 8.280 nan 0.000 0.529 79 S N -0.300 115.474 115.700 0.123 0.000 2.470 79 S HA -0.073 4.397 4.470 -0.000 0.000 0.225 79 S C 1.371 175.987 174.600 0.026 0.000 1.006 79 S CA 0.454 58.753 58.200 0.165 0.000 0.934 79 S CB -0.051 63.163 63.200 0.023 0.000 0.778 79 S HN 0.422 nan 8.310 nan 0.000 0.517 80 F N 0.069 119.817 119.950 -0.336 0.000 2.546 80 F HA -0.329 4.198 4.527 -0.000 0.000 0.676 80 F C 0.635 176.009 175.800 -0.709 0.000 0.489 80 F CA 1.521 59.165 58.000 -0.593 0.000 0.816 80 F CB -1.682 36.823 39.000 -0.825 0.000 1.671 80 F HN 0.333 nan 8.300 nan 0.000 0.264 81 W N 0.972 122.247 121.300 -0.041 0.000 2.937 81 W HA 0.381 5.041 4.660 -0.000 0.000 0.245 81 W C 2.197 178.527 176.519 -0.315 0.000 1.306 81 W CA 0.920 58.182 57.345 -0.138 0.000 1.470 81 W CB -0.722 28.707 29.460 -0.051 0.000 1.132 81 W HN 0.344 nan 8.180 nan 0.000 0.675 82 A N 0.686 123.288 122.820 -0.364 0.000 1.968 82 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 82 A C 1.187 178.532 177.584 -0.398 0.000 1.169 82 A CA 0.581 52.261 52.037 -0.595 0.000 0.638 82 A CB -0.387 18.115 19.000 -0.830 0.000 0.812 82 A HN 0.124 nan 8.150 nan 0.000 0.446 83 K N 0.835 120.928 120.400 -0.512 0.000 2.382 83 K HA 0.082 4.401 4.320 -0.000 0.000 0.286 83 K C 0.132 176.715 176.600 -0.029 0.000 1.062 83 K CA 0.411 56.538 56.287 -0.267 0.000 1.000 83 K CB 0.036 32.306 32.500 -0.384 0.000 0.954 83 K HN 0.390 nan 8.250 nan 0.000 0.470 84 N N 0.958 119.771 118.700 0.190 0.000 2.776 84 N HA -0.144 4.596 4.740 -0.000 0.000 0.250 84 N C -0.131 175.521 175.510 0.238 0.000 1.112 84 N CA 0.964 54.140 53.050 0.210 0.000 0.733 84 N CB -0.987 37.570 38.487 0.116 0.000 1.097 84 N HN 0.785 nan 8.380 nan 0.000 0.558 85 G N -1.474 107.524 108.800 0.329 0.000 2.606 85 G HA2 0.551 4.511 3.960 -0.000 0.000 0.252 85 G HA3 0.551 4.511 3.960 -0.000 0.000 0.252 85 G C 0.776 175.865 174.900 0.315 0.000 1.206 85 G CA -0.054 45.180 45.100 0.223 0.000 0.861 85 G HN 0.460 nan 8.290 nan 0.000 0.561 86 G N -1.171 107.660 108.800 0.052 0.000 2.857 86 G HA2 0.534 4.493 3.960 -0.000 0.000 0.217 86 G HA3 0.534 4.493 3.960 -0.000 0.000 0.217 86 G C 1.297 175.894 174.900 -0.504 0.000 1.357 86 G CA 0.521 45.528 45.100 -0.155 0.000 1.033 86 G HN 1.002 nan 8.290 nan 0.000 0.571 87 A N -0.808 121.502 122.820 -0.851 0.000 1.940 87 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 87 A C 2.294 179.695 177.584 -0.306 0.000 1.176 87 A CA 1.444 53.025 52.037 -0.760 0.000 0.631 87 A CB -0.423 18.327 19.000 -0.417 0.000 0.814 87 A HN 0.392 nan 8.150 nan 0.000 0.446 88 I N -0.674 119.753 120.570 -0.238 0.000 2.193 88 I HA -0.161 4.008 4.170 -0.000 0.000 0.240 88 I C 2.407 178.422 176.117 -0.170 0.000 1.084 88 I CA 1.181 62.379 61.300 -0.171 0.000 1.365 88 I CB -1.268 36.638 38.000 -0.158 0.000 1.064 88 I HN 0.382 nan 8.210 nan 0.000 0.410 89 I N 0.817 121.247 120.570 -0.233 0.000 2.179 89 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 89 I C 2.334 178.222 176.117 -0.383 0.000 1.088 89 I CA 1.777 62.884 61.300 -0.322 0.000 1.357 89 I CB -0.491 37.238 38.000 -0.451 0.000 1.051 89 I HN 0.012 nan 8.210 nan 0.000 0.409 90 F N 0.239 120.128 119.950 -0.102 0.000 2.407 90 F HA -0.001 4.526 4.527 -0.000 0.000 0.299 90 F C 2.409 178.218 175.800 0.015 0.000 1.097 90 F CA 0.772 58.754 58.000 -0.030 0.000 1.422 90 F CB -0.536 38.472 39.000 0.014 0.000 1.067 90 F HN 0.122 nan 8.300 nan 0.000 0.539 91 A N 0.179 123.054 122.820 0.092 0.000 1.968 91 A HA 0.010 4.329 4.320 -0.000 0.000 0.217 91 A C 2.486 180.113 177.584 0.072 0.000 1.169 91 A CA 1.534 53.624 52.037 0.090 0.000 0.638 91 A CB -1.395 17.615 19.000 0.017 0.000 0.812 91 A HN 0.377 nan 8.150 nan 0.000 0.446 92 G N 0.180 108.989 108.800 0.015 0.000 2.404 92 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.215 92 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.215 92 G C 1.519 176.449 174.900 0.050 0.000 1.174 92 G CA 1.078 46.187 45.100 0.015 0.000 0.780 92 G HN 0.446 nan 8.290 nan 0.000 0.537 93 I N 1.127 121.714 120.570 0.028 0.000 2.226 93 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 93 I C 3.018 179.255 176.117 0.200 0.000 1.100 93 I CA 1.103 62.428 61.300 0.041 0.000 1.374 93 I CB -0.183 37.766 38.000 -0.084 0.000 1.057 93 I HN 0.105 nan 8.210 nan 0.000 0.413 94 S N 0.829 116.687 115.700 0.264 0.000 2.356 94 S HA -0.187 4.283 4.470 -0.000 0.000 0.223 94 S C 2.288 177.032 174.600 0.240 0.000 1.032 94 S CA 1.373 59.756 58.200 0.305 0.000 1.005 94 S CB -0.415 62.953 63.200 0.279 0.000 0.867 94 S HN 0.555 nan 8.310 nan 0.000 0.449 95 A N 1.457 124.383 122.820 0.178 0.000 1.883 95 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 95 A C 2.106 179.786 177.584 0.160 0.000 1.186 95 A CA 1.352 53.480 52.037 0.151 0.000 0.624 95 A CB -0.765 18.303 19.000 0.114 0.000 0.822 95 A HN 0.477 nan 8.150 nan 0.000 0.444 96 I N -0.698 119.964 120.570 0.153 0.000 2.179 96 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 96 I C 2.662 178.886 176.117 0.178 0.000 1.088 96 I CA 1.608 62.995 61.300 0.145 0.000 1.357 96 I CB -0.295 37.777 38.000 0.120 0.000 1.051 96 I HN 0.445 nan 8.210 nan 0.000 0.409 97 E N 0.966 121.317 120.200 0.251 0.000 2.085 97 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 97 E C 2.107 178.926 176.600 0.364 0.000 0.994 97 E CA 1.619 58.220 56.400 0.335 0.000 0.801 97 E CB -0.027 29.981 29.700 0.513 0.000 0.743 97 E HN 0.567 nan 8.360 nan 0.000 0.453 98 Q N -0.117 119.877 119.800 0.323 0.000 2.050 98 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 98 Q C 2.206 178.348 176.000 0.237 0.000 0.980 98 Q CA 1.734 57.716 55.803 0.299 0.000 0.840 98 Q CB -0.230 28.632 28.738 0.207 0.000 0.898 98 Q HN 0.319 nan 8.270 nan 0.000 0.424 99 A N 0.623 123.547 122.820 0.174 0.000 1.972 99 A HA -0.153 4.166 4.320 -0.000 0.000 0.219 99 A C 2.025 179.667 177.584 0.096 0.000 1.169 99 A CA 1.060 53.171 52.037 0.125 0.000 0.635 99 A CB -0.584 18.482 19.000 0.111 0.000 0.810 99 A HN 0.289 nan 8.150 nan 0.000 0.446 100 L N -2.798 118.471 121.223 0.076 0.000 2.056 100 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 100 L C 2.567 179.383 176.870 -0.090 0.000 1.078 100 L CA 1.259 56.074 54.840 -0.042 0.000 0.749 100 L CB -0.512 41.476 42.059 -0.118 0.000 0.901 100 L HN 0.602 nan 8.230 nan 0.000 0.433 101 W N 0.417 121.754 121.300 0.062 0.000 2.402 101 W HA -0.199 4.461 4.660 -0.000 0.000 0.286 101 W C 2.366 178.868 176.519 -0.029 0.000 1.221 101 W CA 0.972 58.329 57.345 0.020 0.000 1.257 101 W CB -0.214 29.255 29.460 0.015 0.000 1.120 101 W HN 0.207 nan 8.180 nan 0.000 0.551 102 D N 0.441 120.954 120.400 0.189 0.000 2.097 102 D HA -0.185 4.455 4.640 -0.000 0.000 0.195 102 D C 1.896 178.228 176.300 0.053 0.000 0.989 102 D CA 1.514 55.569 54.000 0.092 0.000 0.827 102 D CB -0.335 40.511 40.800 0.077 0.000 0.966 102 D HN 0.098 nan 8.370 nan 0.000 0.456 103 I N 0.093 120.687 120.570 0.041 0.000 2.226 103 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 103 I C 2.505 178.625 176.117 0.004 0.000 1.100 103 I CA 0.950 62.259 61.300 0.015 0.000 1.374 103 I CB -0.212 37.790 38.000 0.003 0.000 1.057 103 I HN 0.028 nan 8.210 nan 0.000 0.413 104 K N 1.042 121.441 120.400 -0.003 0.000 2.057 104 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 104 K C 2.123 178.744 176.600 0.035 0.000 1.049 104 K CA 1.587 57.874 56.287 -0.001 0.000 0.931 104 K CB -0.348 32.129 32.500 -0.039 0.000 0.714 104 K HN 0.366 nan 8.250 nan 0.000 0.440 105 G N 1.177 110.009 108.800 0.052 0.000 2.418 105 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 105 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 105 G C 1.284 176.175 174.900 -0.016 0.000 1.158 105 G CA 0.693 45.796 45.100 0.004 0.000 0.771 105 G HN 0.280 nan 8.290 nan 0.000 0.545 106 K N -0.438 119.957 120.400 -0.007 0.000 2.097 106 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 106 K C 2.590 179.187 176.600 -0.006 0.000 1.049 106 K CA 1.050 57.331 56.287 -0.010 0.000 0.933 106 K CB -0.325 32.174 32.500 -0.002 0.000 0.717 106 K HN 0.318 nan 8.250 nan 0.000 0.442 107 C N 0.765 120.064 119.300 -0.001 0.000 2.446 107 C HA -0.044 4.416 4.460 -0.000 0.000 0.277 107 C C 2.284 177.274 174.990 0.001 0.000 1.275 107 C CA 0.572 59.591 59.018 0.000 0.000 1.727 107 C CB -0.634 27.106 27.740 -0.000 0.000 2.010 107 C HN 0.402 nan 8.230 nan 0.000 0.486 108 L N 0.415 121.639 121.223 0.002 0.000 2.558 108 L HA 0.195 4.534 4.340 -0.000 0.000 0.225 108 L C 1.818 178.683 176.870 -0.008 0.000 1.128 108 L CA 0.916 55.758 54.840 0.003 0.000 0.868 108 L CB -0.687 41.380 42.059 0.014 0.000 1.006 108 L HN 0.529 nan 8.230 nan 0.000 0.454 109 G N 1.218 110.009 108.800 -0.017 0.000 2.176 109 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.252 109 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.252 109 G C 0.063 174.937 174.900 -0.044 0.000 1.024 109 G CA 0.353 45.438 45.100 -0.025 0.000 0.755 109 G HN 0.334 nan 8.290 nan 0.000 0.507 110 V N -4.881 114.992 119.914 -0.068 0.000 3.188 110 V HA 0.921 5.040 4.120 -0.000 0.000 0.305 110 V C -2.677 173.290 176.094 -0.212 0.000 1.232 110 V CA -2.820 59.408 62.300 -0.120 0.000 1.043 110 V CB 2.020 33.785 31.823 -0.098 0.000 1.068 110 V HN 0.014 nan 8.190 nan 0.000 0.439 111 P HA 0.238 nan 4.420 nan 0.000 0.269 111 P C 1.015 177.957 177.300 -0.597 0.000 1.215 111 P CA 0.050 62.773 63.100 -0.629 0.000 0.780 111 P CB 0.856 31.757 31.700 -1.332 0.000 0.898 112 V N 1.947 121.550 119.914 -0.517 0.000 2.469 112 V HA -0.270 3.850 4.120 -0.000 0.000 0.251 112 V C 1.909 177.583 176.094 -0.701 0.000 1.064 112 V CA 2.021 63.993 62.300 -0.548 0.000 1.066 112 V CB -1.702 29.773 31.823 -0.580 0.000 0.667 112 V HN 0.623 nan 8.190 nan 0.000 0.461 113 Y N 0.281 120.335 120.300 -0.411 0.000 2.403 113 Y HA -0.062 4.488 4.550 -0.000 0.000 0.291 113 Y C 2.169 177.991 175.900 -0.130 0.000 1.143 113 Y CA 0.824 58.755 58.100 -0.282 0.000 1.257 113 Y CB -0.855 37.511 38.460 -0.155 0.000 0.984 113 Y HN 0.201 nan 8.280 nan 0.000 0.550 114 E N 1.103 121.264 120.200 -0.065 0.000 2.107 114 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 114 E C 2.193 178.819 176.600 0.043 0.000 0.982 114 E CA 0.940 57.369 56.400 0.048 0.000 0.809 114 E CB -0.340 29.335 29.700 -0.041 0.000 0.756 114 E HN 0.595 nan 8.360 nan 0.000 0.459 115 L N -0.186 121.026 121.223 -0.019 0.000 2.093 115 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 115 L C 2.042 179.055 176.870 0.239 0.000 1.085 115 L CA 0.678 55.578 54.840 0.099 0.000 0.755 115 L CB -0.387 41.749 42.059 0.129 0.000 0.904 115 L HN 0.034 nan 8.230 nan 0.000 0.435 116 F N 0.447 120.352 119.950 -0.076 0.000 2.771 116 F HA 0.131 4.657 4.527 -0.000 0.000 0.299 116 F C 1.742 177.516 175.800 -0.045 0.000 1.177 116 F CA 0.659 58.593 58.000 -0.111 0.000 1.450 116 F CB -0.733 38.170 39.000 -0.161 0.000 1.114 116 F HN 0.232 nan 8.300 nan 0.000 0.587 117 G N -0.854 108.051 108.800 0.175 0.000 2.151 117 G HA2 0.235 4.195 3.960 -0.000 0.000 0.140 117 G HA3 0.235 4.195 3.960 -0.000 0.000 0.140 117 G C 0.551 175.507 174.900 0.094 0.000 1.020 117 G CA -0.081 45.080 45.100 0.101 0.000 0.688 117 G HN 0.953 nan 8.290 nan 0.000 0.500 118 G N -0.687 108.193 108.800 0.133 0.000 2.757 118 G HA2 0.183 4.143 3.960 -0.000 0.000 0.638 118 G HA3 0.183 4.143 3.960 -0.000 0.000 0.638 118 G C -0.224 174.723 174.900 0.078 0.000 1.344 118 G CA 0.317 45.496 45.100 0.131 0.000 0.855 118 G HN 1.039 nan 8.290 nan 0.000 0.537 119 K N -0.742 119.650 120.400 -0.013 0.000 2.098 119 K HA 0.705 5.025 4.320 -0.000 0.000 0.261 119 K C 0.859 177.385 176.600 -0.123 0.000 0.987 119 K CA -0.780 55.384 56.287 -0.204 0.000 0.916 119 K CB 0.706 32.979 32.500 -0.378 0.000 1.039 119 K HN 0.421 nan 8.250 nan 0.000 0.455 120 I N 1.981 122.466 120.570 -0.142 0.000 4.244 120 I HA 0.055 4.225 4.170 -0.000 0.000 0.318 120 I C 0.246 176.311 176.117 -0.087 0.000 1.282 120 I CA -0.213 61.038 61.300 -0.082 0.000 1.276 120 I CB 0.492 38.462 38.000 -0.050 0.000 1.183 120 I HN 0.568 nan 8.210 nan 0.000 0.431 121 R N -0.087 120.329 120.500 -0.140 0.000 2.698 121 R HA 0.377 4.717 4.340 -0.000 0.000 0.275 121 R C -0.996 175.207 176.300 -0.162 0.000 1.001 121 R CA -0.715 55.315 56.100 -0.116 0.000 0.896 121 R CB 1.476 31.724 30.300 -0.087 0.000 1.218 121 R HN -0.213 nan 8.270 nan 0.000 0.462 122 D N 1.037 121.372 120.400 -0.108 0.000 2.350 122 D HA 0.046 4.686 4.640 -0.000 0.000 0.213 122 D C 0.085 176.339 176.300 -0.076 0.000 1.031 122 D CA 0.554 54.491 54.000 -0.105 0.000 0.861 122 D CB 0.464 41.223 40.800 -0.069 0.000 0.926 122 D HN 0.528 nan 8.370 nan 0.000 0.520 123 R N -0.706 119.764 120.500 -0.049 0.000 2.690 123 R HA 0.521 4.860 4.340 -0.000 0.000 0.269 123 R C -1.404 174.934 176.300 0.063 0.000 1.037 123 R CA -0.940 55.169 56.100 0.016 0.000 0.877 123 R CB 1.332 31.665 30.300 0.055 0.000 1.255 123 R HN -0.159 nan 8.270 nan 0.000 0.467 124 V N -1.589 118.392 119.914 0.111 0.000 2.789 124 V HA 0.649 4.769 4.120 -0.000 0.000 0.311 124 V C -0.269 175.915 176.094 0.150 0.000 1.073 124 V CA -1.194 61.197 62.300 0.151 0.000 0.921 124 V CB 1.847 33.651 31.823 -0.032 0.000 1.009 124 V HN 0.925 nan 8.190 nan 0.000 0.426 125 R N 2.326 122.866 120.500 0.066 0.000 2.490 125 R HA 0.805 5.145 4.340 -0.000 0.000 0.278 125 R C -0.193 176.092 176.300 -0.025 0.000 1.069 125 R CA 0.376 56.211 56.100 -0.441 0.000 1.080 125 R CB 1.351 31.411 30.300 -0.400 0.000 1.030 125 R HN 1.249 nan 8.270 nan 0.000 0.491 126 A N 2.812 125.589 122.820 -0.071 0.000 2.469 126 A HA 0.512 4.832 4.320 -0.000 0.000 0.299 126 A C -1.676 176.058 177.584 0.250 0.000 1.098 126 A CA -0.814 51.336 52.037 0.188 0.000 0.737 126 A CB 1.047 20.261 19.000 0.356 0.000 1.312 126 A HN 0.742 nan 8.150 nan 0.000 0.414 127 Y N -0.893 119.537 120.300 0.217 0.000 2.496 127 Y HA 0.823 5.373 4.550 -0.000 0.000 0.331 127 Y C 0.087 175.974 175.900 -0.022 0.000 1.140 127 Y CA -1.241 56.934 58.100 0.124 0.000 1.166 127 Y CB 1.105 39.602 38.460 0.061 0.000 1.249 127 Y HN 0.859 nan 8.280 nan 0.000 0.479 128 A N 2.822 125.601 122.820 -0.069 0.000 2.306 128 A HA 0.590 4.910 4.320 -0.000 0.000 0.314 128 A C -0.760 176.902 177.584 0.131 0.000 1.164 128 A CA -0.611 51.180 52.037 -0.409 0.000 0.822 128 A CB 0.585 18.937 19.000 -1.080 0.000 1.130 128 A HN 0.842 nan 8.150 nan 0.000 0.496 129 N N -0.222 118.394 118.700 -0.141 0.000 2.629 129 N HA 0.558 5.298 4.740 -0.000 0.000 0.279 129 N C 0.611 175.871 175.510 -0.417 0.000 1.344 129 N CA 0.523 53.450 53.050 -0.205 0.000 0.789 129 N CB 1.733 39.729 38.487 -0.817 0.000 1.508 129 N HN 1.460 nan 8.380 nan 0.000 0.516 130 G N 0.532 109.055 108.800 -0.462 0.000 2.168 130 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.257 130 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.257 130 G C 0.667 175.394 174.900 -0.288 0.000 0.997 130 G CA 0.778 45.650 45.100 -0.380 0.000 0.708 130 G HN 0.668 nan 8.290 nan 0.000 0.520 131 W N -0.488 120.680 121.300 -0.220 0.000 3.278 131 W HA 0.463 5.123 4.660 -0.000 0.000 0.308 131 W C 0.616 177.099 176.519 -0.060 0.000 1.253 131 W CA 0.333 57.622 57.345 -0.093 0.000 1.759 131 W CB -0.761 28.675 29.460 -0.040 0.000 1.093 131 W HN 0.717 nan 8.180 nan 0.000 0.648 132 Y N -1.404 118.597 120.300 -0.498 0.000 2.715 132 Y HA 0.656 5.206 4.550 -0.000 0.000 0.255 132 Y C 1.684 177.366 175.900 -0.363 0.000 1.139 132 Y CA -1.047 56.710 58.100 -0.572 0.000 1.151 132 Y CB -0.385 37.450 38.460 -1.043 0.000 1.201 132 Y HN -0.151 nan 8.280 nan 0.000 0.556 133 G N 1.249 109.786 108.800 -0.438 0.000 2.517 133 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.222 133 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.222 133 G C 1.254 176.060 174.900 -0.156 0.000 1.109 133 G CA 1.146 46.082 45.100 -0.273 0.000 0.746 133 G HN 0.661 nan 8.290 nan 0.000 0.576 134 A N -0.828 121.905 122.820 -0.145 0.000 2.508 134 A HA 0.774 5.094 4.320 -0.000 0.000 0.250 134 A C 1.167 178.676 177.584 -0.125 0.000 1.208 134 A CA 0.791 52.769 52.037 -0.099 0.000 0.960 134 A CB 0.242 19.200 19.000 -0.069 0.000 1.099 134 A HN 0.778 nan 8.150 nan 0.000 0.542 135 A N 0.341 123.005 122.820 -0.260 0.000 2.492 135 A HA 0.410 4.730 4.320 -0.000 0.000 0.254 135 A C 0.663 178.140 177.584 -0.177 0.000 1.091 135 A CA 0.729 52.507 52.037 -0.432 0.000 0.768 135 A CB 0.150 18.415 19.000 -1.224 0.000 1.028 135 A HN 0.345 nan 8.150 nan 0.000 0.498 136 D N 0.850 121.268 120.400 0.030 0.000 3.099 136 D HA 0.031 4.671 4.640 -0.000 0.000 0.291 136 D C 1.133 177.584 176.300 0.252 0.000 1.209 136 D CA 1.389 55.495 54.000 0.178 0.000 1.032 136 D CB -0.003 40.851 40.800 0.089 0.000 1.324 136 D HN 0.620 nan 8.370 nan 0.000 0.440 137 T N -0.962 113.695 114.554 0.172 0.000 2.828 137 T HA 0.307 4.657 4.350 -0.000 0.000 0.290 137 T C -1.807 173.035 174.700 0.236 0.000 1.019 137 T CA -1.132 61.061 62.100 0.155 0.000 1.031 137 T CB 1.543 70.466 68.868 0.093 0.000 1.001 137 T HN -0.194 nan 8.240 nan 0.000 0.531 138 P HA -0.061 nan 4.420 nan 0.000 0.215 138 P C 1.098 178.490 177.300 0.152 0.000 1.153 138 P CA 1.093 64.266 63.100 0.121 0.000 0.853 138 P CB -0.038 31.679 31.700 0.028 0.000 0.788 139 D N -0.634 119.828 120.400 0.103 0.000 2.178 139 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 139 D C 1.732 178.084 176.300 0.088 0.000 0.980 139 D CA 1.034 55.081 54.000 0.078 0.000 0.842 139 D CB -0.225 40.605 40.800 0.050 0.000 0.948 139 D HN 0.210 nan 8.370 nan 0.000 0.472 140 E N -1.097 119.161 120.200 0.097 0.000 2.150 140 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 140 E C 1.757 178.365 176.600 0.014 0.000 0.985 140 E CA 0.440 56.861 56.400 0.036 0.000 0.814 140 E CB -0.124 29.572 29.700 -0.006 0.000 0.752 140 E HN 0.390 nan 8.360 nan 0.000 0.466 141 F N 1.038 121.004 119.950 0.027 0.000 2.186 141 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 141 F C 2.423 178.255 175.800 0.052 0.000 1.090 141 F CA 1.038 59.056 58.000 0.031 0.000 1.307 141 F CB -0.242 38.725 39.000 -0.056 0.000 1.019 141 F HN 0.000 nan 8.300 nan 0.000 0.489 142 A N 0.027 122.953 122.820 0.177 0.000 1.902 142 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 142 A C 2.319 179.936 177.584 0.053 0.000 1.181 142 A CA 1.321 53.405 52.037 0.079 0.000 0.623 142 A CB -0.423 18.604 19.000 0.044 0.000 0.818 142 A HN 0.134 nan 8.150 nan 0.000 0.443 143 R N -0.363 120.169 120.500 0.055 0.000 2.115 143 R HA 0.002 4.342 4.340 -0.000 0.000 0.230 143 R C 2.319 178.651 176.300 0.053 0.000 1.111 143 R CA 1.271 57.392 56.100 0.035 0.000 0.976 143 R CB -1.210 29.105 30.300 0.026 0.000 0.870 143 R HN 0.526 nan 8.270 nan 0.000 0.445 144 A N 1.190 124.073 122.820 0.105 0.000 2.019 144 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 144 A C 2.272 179.990 177.584 0.223 0.000 1.164 144 A CA 1.569 53.736 52.037 0.217 0.000 0.644 144 A CB -0.572 18.596 19.000 0.279 0.000 0.805 144 A HN 0.221 nan 8.150 nan 0.000 0.449 145 V N -2.323 117.601 119.914 0.017 0.000 2.809 145 V HA -0.180 3.940 4.120 -0.000 0.000 0.256 145 V C 1.738 177.689 176.094 -0.239 0.000 1.080 145 V CA 2.066 64.142 62.300 -0.374 0.000 1.102 145 V CB -0.885 30.717 31.823 -0.368 0.000 0.705 145 V HN 0.587 nan 8.190 nan 0.000 0.475 146 E N 0.817 120.959 120.200 -0.097 0.000 2.070 146 E HA -0.277 4.073 4.350 -0.000 0.000 0.197 146 E C 2.390 178.959 176.600 -0.052 0.000 1.004 146 E CA 2.094 58.456 56.400 -0.064 0.000 0.805 146 E CB -0.281 29.404 29.700 -0.025 0.000 0.744 146 E HN 0.669 nan 8.360 nan 0.000 0.451 147 R N 0.405 120.890 120.500 -0.025 0.000 2.070 147 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 147 R C -0.609 175.690 176.300 -0.000 0.000 1.138 147 R CA 1.847 57.949 56.100 0.003 0.000 0.936 147 R CB -0.978 29.346 30.300 0.039 0.000 0.839 147 R HN 0.152 nan 8.270 nan 0.000 0.429 148 P HA -0.171 nan 4.420 nan 0.000 0.216 148 P C 1.395 178.741 177.300 0.076 0.000 1.150 148 P CA 1.420 64.502 63.100 -0.030 0.000 0.837 148 P CB -0.137 31.320 31.700 -0.404 0.000 0.786 149 L N -0.813 120.366 121.223 -0.073 0.000 2.141 149 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 149 L C 2.617 179.475 176.870 -0.019 0.000 1.094 149 L CA 1.288 56.099 54.840 -0.048 0.000 0.763 149 L CB -0.766 41.230 42.059 -0.105 0.000 0.908 149 L HN -0.073 nan 8.230 nan 0.000 0.437 150 K N 0.431 120.823 120.400 -0.014 0.000 2.211 150 K HA -0.117 4.203 4.320 -0.000 0.000 0.203 150 K C 1.688 178.282 176.600 -0.010 0.000 1.050 150 K CA 0.985 57.265 56.287 -0.012 0.000 0.945 150 K CB -0.048 32.448 32.500 -0.007 0.000 0.732 150 K HN 0.445 nan 8.250 nan 0.000 0.451 151 E N -0.434 119.778 120.200 0.021 0.000 2.482 151 E HA -0.023 4.327 4.350 -0.000 0.000 0.196 151 E C 0.699 177.209 176.600 -0.149 0.000 1.047 151 E CA 0.418 56.811 56.400 -0.013 0.000 0.869 151 E CB 0.168 29.937 29.700 0.116 0.000 0.836 151 E HN 0.474 nan 8.360 nan 0.000 0.520 152 G N 0.598 109.331 108.800 -0.110 0.000 2.159 152 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.227 152 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.227 152 G C -0.251 174.525 174.900 -0.206 0.000 0.986 152 G CA -0.397 44.609 45.100 -0.157 0.000 0.651 152 G HN 0.190 nan 8.290 nan 0.000 0.523 153 Y N 0.481 120.740 120.300 -0.069 0.000 2.511 153 Y HA 0.401 4.951 4.550 -0.000 0.000 0.332 153 Y C 1.720 177.577 175.900 -0.072 0.000 1.177 153 Y CA 1.277 59.331 58.100 -0.077 0.000 1.422 153 Y CB 1.414 39.817 38.460 -0.095 0.000 1.271 153 Y HN 0.109 nan 8.280 nan 0.000 0.550 154 G N 1.321 110.168 108.800 0.078 0.000 3.277 154 G HA2 0.490 4.449 3.960 -0.000 0.000 0.243 154 G HA3 0.490 4.449 3.960 -0.000 0.000 0.243 154 G C -0.221 174.704 174.900 0.042 0.000 1.107 154 G CA 0.436 45.559 45.100 0.038 0.000 0.771 154 G HN 0.749 nan 8.290 nan 0.000 0.544 155 A N 0.125 122.998 122.820 0.089 0.000 2.547 155 A HA 0.776 5.096 4.320 -0.000 0.000 0.297 155 A C -1.489 176.142 177.584 0.079 0.000 1.056 155 A CA -0.476 51.601 52.037 0.067 0.000 0.688 155 A CB 1.261 20.321 19.000 0.100 0.000 1.282 155 A HN 0.182 nan 8.150 nan 0.000 0.400 156 L N 1.277 122.516 121.223 0.028 0.000 2.408 156 L HA 0.639 4.979 4.340 -0.000 0.000 0.268 156 L C -0.255 176.779 176.870 0.273 0.000 0.986 156 L CA -0.622 54.288 54.840 0.117 0.000 0.820 156 L CB 2.454 44.438 42.059 -0.124 0.000 1.303 156 L HN 0.797 nan 8.230 nan 0.000 0.411 157 K N 2.963 123.631 120.400 0.445 0.000 2.259 157 K HA 0.795 5.115 4.320 -0.000 0.000 0.252 157 K C -1.556 175.342 176.600 0.496 0.000 0.936 157 K CA -0.466 55.965 56.287 0.240 0.000 0.810 157 K CB 1.749 34.216 32.500 -0.054 0.000 1.143 157 K HN 0.494 nan 8.250 nan 0.000 0.427 158 F N 0.601 120.510 119.950 -0.067 0.000 2.693 158 F HA 0.383 4.910 4.527 -0.000 0.000 0.309 158 F C -1.928 173.686 175.800 -0.309 0.000 1.129 158 F CA -1.393 56.282 58.000 -0.542 0.000 0.948 158 F CB 0.754 39.210 39.000 -0.907 0.000 1.315 158 F HN 0.400 nan 8.300 nan 0.000 0.447 159 Y N 4.983 125.014 120.300 -0.449 0.000 2.385 159 Y HA 0.535 5.085 4.550 -0.000 0.000 0.341 159 Y C -2.180 173.632 175.900 -0.146 0.000 0.965 159 Y CA -2.787 55.200 58.100 -0.189 0.000 1.180 159 Y CB 1.801 40.288 38.460 0.045 0.000 1.139 159 Y HN 0.439 nan 8.280 nan 0.000 0.502 160 P HA 0.086 nan 4.420 nan 0.000 0.261 160 P C 0.192 177.143 177.300 -0.581 0.000 1.268 160 P CA 0.498 63.309 63.100 -0.481 0.000 0.833 160 P CB 0.477 31.987 31.700 -0.317 0.000 1.231 161 L N -0.962 119.659 121.223 -1.004 0.000 2.667 161 L HA 0.356 4.696 4.340 -0.000 0.000 0.232 161 L C 1.112 177.713 176.870 -0.449 0.000 1.138 161 L CA -0.525 53.857 54.840 -0.762 0.000 0.921 161 L CB -0.257 41.355 42.059 -0.745 0.000 1.180 161 L HN -0.136 nan 8.230 nan 0.000 0.487 162 A N 0.934 123.582 122.820 -0.286 0.000 2.462 162 A HA 0.353 4.673 4.320 -0.000 0.000 0.243 162 A C 0.061 177.675 177.584 0.050 0.000 1.076 162 A CA 0.048 52.139 52.037 0.090 0.000 0.773 162 A CB 0.236 19.374 19.000 0.230 0.000 1.010 162 A HN 0.269 nan 8.150 nan 0.000 0.493 163 Q N 0.922 120.764 119.800 0.070 0.000 2.337 163 Q HA 0.414 4.753 4.340 -0.000 0.000 0.266 163 Q C -0.736 175.299 176.000 0.058 0.000 1.023 163 Q CA -0.848 54.985 55.803 0.050 0.000 0.829 163 Q CB 1.960 30.722 28.738 0.041 0.000 1.306 163 Q HN 0.688 nan 8.270 nan 0.000 0.449 164 R N 1.055 121.585 120.500 0.050 0.000 2.248 164 R HA 0.356 4.696 4.340 -0.000 0.000 0.328 164 R C -1.083 175.240 176.300 0.038 0.000 1.067 164 R CA -0.009 56.118 56.100 0.045 0.000 0.924 164 R CB 0.297 30.622 30.300 0.042 0.000 1.013 164 R HN 0.373 nan 8.270 nan 0.000 0.454 165 V N 6.101 126.038 119.914 0.038 0.000 2.325 165 V HA 0.544 4.664 4.120 -0.000 0.000 0.280 165 V C 0.966 177.077 176.094 0.028 0.000 1.016 165 V CA 0.426 62.746 62.300 0.033 0.000 0.818 165 V CB 0.618 32.464 31.823 0.038 0.000 1.019 165 V HN 1.073 nan 8.190 nan 0.000 0.434 166 G N 5.312 114.126 108.800 0.024 0.000 2.779 166 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.284 166 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.284 166 G C 0.789 175.700 174.900 0.019 0.000 1.326 166 G CA 0.716 45.829 45.100 0.020 0.000 0.983 166 G HN 1.519 nan 8.290 nan 0.000 0.555 167 S N 0.213 115.923 115.700 0.018 0.000 2.730 167 S HA 0.781 5.251 4.470 -0.000 0.000 0.244 167 S C 0.357 174.965 174.600 0.014 0.000 1.022 167 S CA 1.097 59.306 58.200 0.014 0.000 1.014 167 S CB 0.857 64.063 63.200 0.011 0.000 0.963 167 S HN 2.240 nan 8.310 nan 0.000 0.540 168 A N 1.173 124.005 122.820 0.019 0.000 2.454 168 A HA 0.802 5.122 4.320 -0.000 0.000 0.302 168 A C -0.920 176.683 177.584 0.031 0.000 1.079 168 A CA -0.828 51.220 52.037 0.019 0.000 0.731 168 A CB 1.103 20.114 19.000 0.019 0.000 1.299 168 A HN 0.384 nan 8.150 nan 0.000 0.413 169 L N 1.643 122.885 121.223 0.031 0.000 2.334 169 L HA 0.562 4.902 4.340 -0.000 0.000 0.277 169 L C 0.441 177.341 176.870 0.051 0.000 1.075 169 L CA -0.276 54.593 54.840 0.050 0.000 0.804 169 L CB 1.305 43.400 42.059 0.059 0.000 1.174 169 L HN 0.927 nan 8.230 nan 0.000 0.438 170 Q N 0.225 120.067 119.800 0.070 0.000 2.501 170 Q HA 0.472 4.811 4.340 -0.000 0.000 0.288 170 Q C -1.138 174.933 176.000 0.119 0.000 1.051 170 Q CA -1.106 54.752 55.803 0.091 0.000 0.788 170 Q CB 1.582 30.387 28.738 0.111 0.000 1.469 170 Q HN 0.456 nan 8.270 nan 0.000 0.416 171 H N -0.373 118.779 119.070 0.137 0.000 2.767 171 H HA 0.180 4.735 4.556 -0.000 0.000 0.380 171 H C -0.071 175.364 175.328 0.179 0.000 1.409 171 H CA 0.063 56.231 56.048 0.201 0.000 1.463 171 H CB 0.479 30.276 29.762 0.058 0.000 1.514 171 H HN 0.329 nan 8.280 nan 0.000 0.619 172 V N 1.331 121.455 119.914 0.350 0.000 2.788 172 V HA -0.039 4.080 4.120 -0.000 0.000 0.307 172 V C 0.564 176.739 176.094 0.135 0.000 1.069 172 V CA 0.567 62.974 62.300 0.180 0.000 1.173 172 V CB 0.626 32.532 31.823 0.139 0.000 0.925 172 V HN 0.733 nan 8.190 nan 0.000 0.492 173 T N 6.308 120.913 114.554 0.085 0.000 2.767 173 T HA 0.389 4.739 4.350 -0.000 0.000 0.284 173 T C 0.547 175.275 174.700 0.045 0.000 0.973 173 T CA -0.510 61.629 62.100 0.065 0.000 0.996 173 T CB 0.484 69.383 68.868 0.053 0.000 0.927 173 T HN 0.716 nan 8.240 nan 0.000 0.456 174 R N 2.553 123.078 120.500 0.042 0.000 3.405 174 R HA -0.223 4.117 4.340 -0.000 0.000 0.258 174 R C 0.202 176.518 176.300 0.026 0.000 1.030 174 R CA 0.351 56.470 56.100 0.030 0.000 0.691 174 R CB -1.577 28.736 30.300 0.022 0.000 1.093 174 R HN 0.743 nan 8.270 nan 0.000 0.448 175 R N -1.819 118.702 120.500 0.034 0.000 3.610 175 R HA -0.220 4.120 4.340 -0.000 0.000 0.274 175 R C -0.445 175.860 176.300 0.009 0.000 1.123 175 R CA 1.278 57.394 56.100 0.026 0.000 0.747 175 R CB -1.432 28.882 30.300 0.024 0.000 1.149 175 R HN 0.422 nan 8.270 nan 0.000 0.471 179 A N 0.839 123.656 122.820 -0.005 0.000 1.940 179 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 179 A C 1.717 179.304 177.584 0.005 0.000 1.176 179 A CA 2.167 54.203 52.037 -0.000 0.000 0.631 179 A CB -1.200 17.801 19.000 0.001 0.000 0.814 179 A HN 0.909 nan 8.150 nan 0.000 0.446 180 E N 0.102 120.305 120.200 0.005 0.000 2.072 180 E HA 0.011 4.361 4.350 -0.000 0.000 0.191 180 E C 2.225 178.830 176.600 0.009 0.000 0.985 180 E CA 1.207 57.614 56.400 0.011 0.000 0.801 180 E CB -0.392 29.314 29.700 0.011 0.000 0.750 180 E HN 0.590 nan 8.360 nan 0.000 0.452 181 A N 0.917 123.733 122.820 -0.006 0.000 1.898 181 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 181 A C 2.238 179.797 177.584 -0.043 0.000 1.181 181 A CA 1.048 53.070 52.037 -0.025 0.000 0.620 181 A CB -0.609 18.369 19.000 -0.037 0.000 0.819 181 A HN 0.166 nan 8.150 nan 0.000 0.442 182 I N -0.512 120.035 120.570 -0.039 0.000 2.226 182 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 182 I C 2.556 178.719 176.117 0.075 0.000 1.100 182 I CA 1.848 63.126 61.300 -0.037 0.000 1.374 182 I CB -0.297 37.694 38.000 -0.015 0.000 1.057 182 I HN 0.445 nan 8.210 nan 0.000 0.413 183 E N 1.444 121.690 120.200 0.077 0.000 2.110 183 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 183 E C 2.152 178.845 176.600 0.155 0.000 0.988 183 E CA 1.192 57.669 56.400 0.129 0.000 0.804 183 E CB -0.326 29.420 29.700 0.077 0.000 0.745 183 E HN 0.311 nan 8.360 nan 0.000 0.458 184 L N 0.133 121.400 121.223 0.074 0.000 2.083 184 L HA -0.050 4.290 4.340 -0.000 0.000 0.209 184 L C 2.145 179.020 176.870 0.008 0.000 1.083 184 L CA 2.006 56.868 54.840 0.038 0.000 0.752 184 L CB -1.286 40.780 42.059 0.012 0.000 0.899 184 L HN 0.299 nan 8.230 nan 0.000 0.433 185 A N -0.708 122.116 122.820 0.006 0.000 1.902 185 A HA -0.321 3.999 4.320 -0.000 0.000 0.217 185 A C 2.185 179.878 177.584 0.183 0.000 1.181 185 A CA 1.792 53.809 52.037 -0.033 0.000 0.623 185 A CB -1.107 17.751 19.000 -0.236 0.000 0.818 185 A HN 0.615 nan 8.150 nan 0.000 0.443 186 Y N 0.505 120.950 120.300 0.243 0.000 2.181 186 Y HA -0.187 4.363 4.550 -0.000 0.000 0.288 186 Y C 2.390 178.306 175.900 0.027 0.000 1.146 186 Y CA 1.948 60.144 58.100 0.160 0.000 1.164 186 Y CB -0.134 38.387 38.460 0.102 0.000 0.982 186 Y HN 0.159 nan 8.280 nan 0.000 0.515 187 R N 0.583 121.016 120.500 -0.110 0.000 2.115 187 R HA -0.088 4.252 4.340 -0.000 0.000 0.230 187 R C 2.276 178.441 176.300 -0.226 0.000 1.111 187 R CA 1.432 57.411 56.100 -0.201 0.000 0.976 187 R CB -0.585 29.701 30.300 -0.023 0.000 0.870 187 R HN 0.456 nan 8.270 nan 0.000 0.445 188 R N 0.015 120.378 120.500 -0.229 0.000 2.075 188 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 188 R C 2.321 178.440 176.300 -0.301 0.000 1.126 188 R CA 1.293 57.162 56.100 -0.386 0.000 0.963 188 R CB -0.396 29.443 30.300 -0.768 0.000 0.858 188 R HN -0.017 nan 8.270 nan 0.000 0.435 189 V N 1.458 121.270 119.914 -0.170 0.000 2.343 189 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 189 V C 2.354 178.365 176.094 -0.139 0.000 1.051 189 V CA 1.775 64.080 62.300 0.008 0.000 1.036 189 V CB -0.456 31.348 31.823 -0.031 0.000 0.654 189 V HN 0.313 nan 8.190 nan 0.000 0.451 190 K N 0.381 120.575 120.400 -0.343 0.000 2.097 190 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 190 K C 2.171 178.665 176.600 -0.177 0.000 1.049 190 K CA 1.427 57.523 56.287 -0.317 0.000 0.933 190 K CB -0.302 31.898 32.500 -0.500 0.000 0.717 190 K HN 0.422 nan 8.250 nan 0.000 0.442 191 A N 0.564 123.291 122.820 -0.156 0.000 1.933 191 A HA -0.092 4.227 4.320 -0.000 0.000 0.218 191 A C 2.186 179.727 177.584 -0.072 0.000 1.175 191 A CA 1.480 53.468 52.037 -0.081 0.000 0.628 191 A CB -0.511 18.470 19.000 -0.032 0.000 0.814 191 A HN 0.171 nan 8.150 nan 0.000 0.444 192 V N 0.122 119.967 119.914 -0.115 0.000 2.358 192 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 192 V C 2.685 178.711 176.094 -0.113 0.000 1.047 192 V CA 2.309 64.516 62.300 -0.154 0.000 1.035 192 V CB -0.783 30.786 31.823 -0.424 0.000 0.658 192 V HN 0.660 nan 8.190 nan 0.000 0.452 193 R N 1.101 121.552 120.500 -0.082 0.000 2.073 193 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 193 R C 1.849 178.112 176.300 -0.061 0.000 1.134 193 R CA 2.077 58.141 56.100 -0.059 0.000 0.952 193 R CB -1.058 29.211 30.300 -0.053 0.000 0.850 193 R HN 0.497 nan 8.270 nan 0.000 0.433 194 D N 0.074 120.436 120.400 -0.063 0.000 2.117 194 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 194 D C 1.639 177.912 176.300 -0.046 0.000 0.987 194 D CA 1.840 55.810 54.000 -0.049 0.000 0.829 194 D CB -0.352 40.421 40.800 -0.045 0.000 0.961 194 D HN 0.416 nan 8.370 nan 0.000 0.460 195 A N 0.636 123.424 122.820 -0.053 0.000 1.970 195 A HA 0.166 4.486 4.320 -0.000 0.000 0.216 195 A C 2.226 179.768 177.584 -0.070 0.000 1.170 195 A CA 1.572 53.578 52.037 -0.052 0.000 0.645 195 A CB -0.334 18.639 19.000 -0.045 0.000 0.816 195 A HN 0.219 nan 8.150 nan 0.000 0.447 196 A N -1.244 121.523 122.820 -0.088 0.000 1.970 196 A HA 0.453 4.773 4.320 -0.000 0.000 0.216 196 A C 1.521 179.064 177.584 -0.069 0.000 1.170 196 A CA 1.460 53.437 52.037 -0.100 0.000 0.645 196 A CB -0.892 18.033 19.000 -0.125 0.000 0.816 196 A HN 2.104 nan 8.150 nan 0.000 0.447 197 G N -1.495 107.272 108.800 -0.055 0.000 2.663 197 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.686 197 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.686 197 G C -1.555 173.323 174.900 -0.036 0.000 1.288 197 G CA -0.189 44.887 45.100 -0.041 0.000 0.836 197 G HN 0.169 nan 8.290 nan 0.000 0.584 198 P HA 0.024 nan 4.420 nan 0.000 0.229 198 P C 0.948 178.235 177.300 -0.021 0.000 1.160 198 P CA 1.393 64.479 63.100 -0.023 0.000 0.777 198 P CB 0.168 31.857 31.700 -0.018 0.000 0.814 199 E N -0.699 119.488 120.200 -0.022 0.000 2.442 199 E HA 0.065 4.415 4.350 -0.000 0.000 0.195 199 E C 0.639 177.228 176.600 -0.019 0.000 1.030 199 E CA -0.028 56.362 56.400 -0.017 0.000 0.869 199 E CB 0.104 29.795 29.700 -0.014 0.000 0.857 199 E HN 0.233 nan 8.360 nan 0.000 0.505 200 I N 2.556 123.109 120.570 -0.029 0.000 2.395 200 I HA 0.070 4.240 4.170 -0.000 0.000 0.289 200 I C 0.490 176.588 176.117 -0.031 0.000 1.023 200 I CA -0.182 61.098 61.300 -0.033 0.000 1.350 200 I CB 0.746 38.711 38.000 -0.059 0.000 1.409 200 I HN -0.049 nan 8.210 nan 0.000 0.507 201 E N 6.373 126.557 120.200 -0.027 0.000 2.289 201 E HA 0.440 4.790 4.350 -0.000 0.000 0.278 201 E C -0.599 175.964 176.600 -0.062 0.000 1.032 201 E CA -0.306 56.066 56.400 -0.045 0.000 0.854 201 E CB 1.360 31.034 29.700 -0.043 0.000 1.046 201 E HN 0.402 nan 8.360 nan 0.000 0.409 205 D N 4.360 124.658 120.400 -0.169 0.000 2.274 205 D HA 0.488 5.128 4.640 -0.000 0.000 0.239 205 D C 0.681 177.083 176.300 0.170 0.000 1.104 205 D CA -0.218 53.820 54.000 0.064 0.000 0.840 205 D CB 1.637 42.519 40.800 0.137 0.000 1.100 205 D HN 0.455 nan 8.370 nan 0.000 0.477 206 L N 2.479 123.805 121.223 0.172 0.000 2.554 206 L HA 0.100 4.440 4.340 -0.000 0.000 0.225 206 L C 1.130 178.214 176.870 0.356 0.000 1.104 206 L CA -0.158 54.804 54.840 0.202 0.000 0.866 206 L CB -0.207 41.915 42.059 0.104 0.000 1.047 206 L HN 0.512 nan 8.230 nan 0.000 0.468 207 S N 0.647 116.500 115.700 0.256 0.000 3.491 207 S HA -0.240 4.230 4.470 -0.000 0.000 0.371 207 S C 1.149 175.829 174.600 0.133 0.000 0.980 207 S CA 0.975 59.267 58.200 0.153 0.000 1.204 207 S CB -1.124 62.111 63.200 0.058 0.000 0.915 207 S HN 0.908 nan 8.310 nan 0.000 0.482 208 G N -1.214 107.650 108.800 0.106 0.000 2.339 208 G HA2 0.200 4.160 3.960 -0.000 0.000 0.209 208 G HA3 0.200 4.160 3.960 -0.000 0.000 0.209 208 G C 1.138 176.087 174.900 0.081 0.000 1.015 208 G CA 0.630 45.778 45.100 0.079 0.000 0.635 208 G HN 2.252 nan 8.290 nan 0.000 0.499 209 G N -0.125 108.737 108.800 0.103 0.000 2.569 209 G HA2 -0.025 3.934 3.960 -0.000 0.000 0.259 209 G HA3 -0.025 3.934 3.960 -0.000 0.000 0.259 209 G C 0.374 175.290 174.900 0.026 0.000 1.263 209 G CA 0.613 45.743 45.100 0.050 0.000 0.928 209 G HN 1.383 nan 8.290 nan 0.000 0.572 210 L N -0.368 120.856 121.223 0.001 0.000 2.755 210 L HA 0.656 4.996 4.340 -0.000 0.000 0.243 210 L C 1.571 178.448 176.870 0.012 0.000 1.579 210 L CA -0.375 54.463 54.840 -0.004 0.000 1.669 210 L CB 0.325 42.363 42.059 -0.034 0.000 2.294 210 L HN 0.956 nan 8.230 nan 0.000 0.588 211 T N -3.377 111.183 114.554 0.009 0.000 2.813 211 T HA 0.082 4.431 4.350 -0.000 0.000 0.297 211 T C 0.996 175.707 174.700 0.018 0.000 1.036 211 T CA -0.257 61.851 62.100 0.013 0.000 1.044 211 T CB 1.007 69.880 68.868 0.009 0.000 0.993 211 T HN 0.528 nan 8.240 nan 0.000 0.535 212 T N 1.802 116.368 114.554 0.019 0.000 2.624 212 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 212 T C 1.816 176.531 174.700 0.025 0.000 1.041 212 T CA 1.984 64.098 62.100 0.023 0.000 1.159 212 T CB -0.701 68.178 68.868 0.018 0.000 0.863 212 T HN 0.935 nan 8.240 nan 0.000 0.434 213 D N 1.650 122.061 120.400 0.019 0.000 2.106 213 D HA -0.173 4.467 4.640 -0.000 0.000 0.191 213 D C 1.914 178.231 176.300 0.027 0.000 0.997 213 D CA 1.214 55.225 54.000 0.019 0.000 0.834 213 D CB -0.584 40.223 40.800 0.012 0.000 0.956 213 D HN 0.254 nan 8.370 nan 0.000 0.448 214 E N 0.024 120.240 120.200 0.026 0.000 2.150 214 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 214 E C 2.252 178.892 176.600 0.067 0.000 0.985 214 E CA 0.973 57.393 56.400 0.035 0.000 0.814 214 E CB -0.556 29.151 29.700 0.011 0.000 0.752 214 E HN 0.419 nan 8.360 nan 0.000 0.466 215 T N 1.495 116.084 114.554 0.059 0.000 2.777 215 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 215 T C 2.105 176.877 174.700 0.120 0.000 1.040 215 T CA 0.703 62.860 62.100 0.094 0.000 1.141 215 T CB -0.138 68.769 68.868 0.064 0.000 0.868 215 T HN 0.104 nan 8.240 nan 0.000 0.444 216 I N 0.785 121.399 120.570 0.072 0.000 2.179 216 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 216 I C 2.802 178.950 176.117 0.052 0.000 1.088 216 I CA 1.322 62.653 61.300 0.052 0.000 1.357 216 I CB -0.363 37.656 38.000 0.031 0.000 1.051 216 I HN 0.148 nan 8.210 nan 0.000 0.409 217 R N 0.732 121.267 120.500 0.059 0.000 2.083 217 R HA -0.260 4.080 4.340 -0.000 0.000 0.237 217 R C 2.445 178.788 176.300 0.071 0.000 1.137 217 R CA 2.025 58.153 56.100 0.047 0.000 0.951 217 R CB -0.493 29.835 30.300 0.047 0.000 0.851 217 R HN 0.248 nan 8.270 nan 0.000 0.434 218 F N 0.780 120.715 119.950 -0.026 0.000 2.134 218 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 218 F C 2.163 177.957 175.800 -0.009 0.000 1.097 218 F CA 1.390 59.378 58.000 -0.021 0.000 1.264 218 F CB -0.489 38.498 39.000 -0.022 0.000 1.001 218 F HN 0.108 nan 8.300 nan 0.000 0.479 219 C N 0.556 119.849 119.300 -0.011 0.000 2.425 219 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 219 C C 2.777 177.689 174.990 -0.130 0.000 1.280 219 C CA 0.929 59.886 59.018 -0.102 0.000 1.744 219 C CB -1.301 26.445 27.740 0.010 0.000 1.989 219 C HN 0.426 nan 8.230 nan 0.000 0.491 220 R N 0.824 121.273 120.500 -0.085 0.000 2.092 220 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 220 R C 2.283 178.513 176.300 -0.117 0.000 1.119 220 R CA 1.106 57.159 56.100 -0.078 0.000 0.970 220 R CB -0.263 30.007 30.300 -0.050 0.000 0.864 220 R HN 0.537 nan 8.270 nan 0.000 0.440 221 K N 1.414 121.711 120.400 -0.171 0.000 2.057 221 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 221 K C 1.950 178.463 176.600 -0.145 0.000 1.049 221 K CA 1.449 57.606 56.287 -0.217 0.000 0.931 221 K CB -0.029 32.286 32.500 -0.308 0.000 0.714 221 K HN 0.279 nan 8.250 nan 0.000 0.440 222 I N -3.126 117.307 120.570 -0.228 0.000 3.578 222 I HA 0.165 4.335 4.170 -0.000 0.000 0.295 222 I C 1.776 177.832 176.117 -0.100 0.000 1.280 222 I CA 0.571 61.783 61.300 -0.146 0.000 1.347 222 I CB -0.236 37.550 38.000 -0.358 0.000 1.051 222 I HN 0.016 nan 8.210 nan 0.000 0.460 223 G N 1.805 110.547 108.800 -0.097 0.000 2.475 223 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 223 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 223 G C 1.248 176.126 174.900 -0.037 0.000 1.125 223 G CA 0.850 45.913 45.100 -0.062 0.000 0.755 223 G HN 0.451 nan 8.290 nan 0.000 0.565 224 E N -0.083 120.104 120.200 -0.022 0.000 2.482 224 E HA 0.130 4.480 4.350 -0.000 0.000 0.196 224 E C 2.058 178.655 176.600 -0.005 0.000 1.047 224 E CA 0.064 56.460 56.400 -0.007 0.000 0.869 224 E CB -0.063 29.641 29.700 0.007 0.000 0.836 224 E HN 0.441 nan 8.360 nan 0.000 0.520 225 L N 0.348 121.562 121.223 -0.015 0.000 2.611 225 L HA 0.111 4.450 4.340 -0.000 0.000 0.229 225 L C -0.121 176.731 176.870 -0.030 0.000 1.137 225 L CA -0.208 54.615 54.840 -0.027 0.000 0.901 225 L CB -0.287 41.742 42.059 -0.050 0.000 1.098 225 L HN 0.056 nan 8.230 nan 0.000 0.456 226 D N 1.571 121.953 120.400 -0.030 0.000 3.133 226 D HA -0.181 4.459 4.640 -0.000 0.000 0.239 226 D C -0.567 175.709 176.300 -0.040 0.000 1.136 226 D CA 0.284 54.266 54.000 -0.029 0.000 0.898 226 D CB -0.326 40.461 40.800 -0.023 0.000 0.959 226 D HN -0.063 nan 8.370 nan 0.000 0.415 227 I N 2.600 123.140 120.570 -0.051 0.000 2.331 227 I HA 0.133 4.303 4.170 -0.000 0.000 0.292 227 I C 2.125 178.199 176.117 -0.072 0.000 0.998 227 I CA -0.704 60.549 61.300 -0.079 0.000 1.267 227 I CB 0.552 38.495 38.000 -0.095 0.000 1.386 227 I HN 0.525 nan 8.210 nan 0.000 0.476 228 C N 7.598 126.823 119.300 -0.126 0.000 2.442 228 C HA -0.067 4.393 4.460 -0.000 0.000 0.279 228 C C 0.723 175.734 174.990 0.035 0.000 1.237 228 C CA 0.820 59.784 59.018 -0.090 0.000 1.722 228 C CB -0.613 27.002 27.740 -0.209 0.000 2.056 228 C HN 0.722 nan 8.230 nan 0.000 0.469 229 F N -2.167 117.739 119.950 -0.074 0.000 2.741 229 F HA 0.617 5.144 4.527 -0.000 0.000 0.311 229 F C -1.203 174.548 175.800 -0.081 0.000 1.149 229 F CA -1.511 56.449 58.000 -0.067 0.000 0.930 229 F CB 0.843 39.808 39.000 -0.059 0.000 1.312 229 F HN -0.136 nan 8.300 nan 0.000 0.450 230 V N 1.771 121.872 119.914 0.312 0.000 2.417 230 V HA 0.492 4.612 4.120 -0.000 0.000 0.291 230 V C -0.773 175.477 176.094 0.260 0.000 1.024 230 V CA -0.235 62.178 62.300 0.187 0.000 0.861 230 V CB 1.444 33.321 31.823 0.090 0.000 0.985 230 V HN 0.964 nan 8.190 nan 0.000 0.436 231 E N 4.436 124.780 120.200 0.241 0.000 2.216 231 E HA 0.339 4.689 4.350 -0.000 0.000 0.279 231 E C -0.242 176.419 176.600 0.102 0.000 0.997 231 E CA -0.373 56.133 56.400 0.177 0.000 0.817 231 E CB 0.815 30.658 29.700 0.238 0.000 1.096 231 E HN 0.821 nan 8.360 nan 0.000 0.393 232 E N 3.157 123.388 120.200 0.053 0.000 2.246 232 E HA -0.173 4.177 4.350 -0.000 0.000 0.173 232 E C -1.853 174.781 176.600 0.056 0.000 1.532 232 E CA 0.079 56.499 56.400 0.034 0.000 0.672 232 E CB -0.383 29.332 29.700 0.026 0.000 1.078 232 E HN 0.535 nan 8.360 nan 0.000 0.338 233 P HA -0.127 nan 4.420 nan 0.000 0.225 233 P C 0.743 178.074 177.300 0.053 0.000 1.148 233 P CA 1.198 64.336 63.100 0.063 0.000 0.779 233 P CB -0.044 31.691 31.700 0.059 0.000 0.780 234 C N -2.856 116.468 119.300 0.039 0.000 3.236 234 C HA 0.544 5.004 4.460 -0.000 0.000 0.312 234 C C -0.066 174.946 174.990 0.035 0.000 1.374 234 C CA -1.398 57.643 59.018 0.038 0.000 1.455 234 C CB 0.985 28.744 27.740 0.032 0.000 1.834 234 C HN 0.008 nan 8.230 nan 0.000 0.460 235 D N 1.778 122.207 120.400 0.048 0.000 2.531 235 D HA 0.125 4.765 4.640 -0.000 0.000 0.239 235 D C -1.338 174.990 176.300 0.047 0.000 1.144 235 D CA -0.554 53.483 54.000 0.061 0.000 0.869 235 D CB 1.202 42.062 40.800 0.101 0.000 1.160 235 D HN 0.369 nan 8.370 nan 0.000 0.484 236 P HA -0.112 nan 4.420 nan 0.000 0.220 236 P C 1.230 178.502 177.300 -0.047 0.000 1.144 236 P CA 0.853 63.904 63.100 -0.081 0.000 0.800 236 P CB -0.014 31.588 31.700 -0.163 0.000 0.772 237 F N -0.846 119.080 119.950 -0.039 0.000 2.325 237 F HA -0.070 4.457 4.527 -0.000 0.000 0.299 237 F C 1.005 176.788 175.800 -0.030 0.000 1.090 237 F CA 0.298 58.282 58.000 -0.027 0.000 1.392 237 F CB 0.223 39.217 39.000 -0.010 0.000 1.053 237 F HN -0.177 nan 8.300 nan 0.000 0.521 238 D N 0.084 120.588 120.400 0.174 0.000 2.485 238 D HA 0.065 4.705 4.640 -0.000 0.000 0.229 238 D C 0.307 176.630 176.300 0.040 0.000 1.101 238 D CA -0.013 54.039 54.000 0.087 0.000 0.906 238 D CB 0.081 40.917 40.800 0.060 0.000 1.019 238 D HN 0.029 nan 8.370 nan 0.000 0.516 239 N N 1.661 120.377 118.700 0.026 0.000 2.494 239 N HA -0.024 4.716 4.740 -0.000 0.000 0.182 239 N C 1.715 177.226 175.510 0.002 0.000 1.076 239 N CA 0.357 53.405 53.050 -0.004 0.000 0.908 239 N CB 0.390 38.864 38.487 -0.023 0.000 0.967 239 N HN 0.507 nan 8.380 nan 0.000 0.449 240 G N 0.677 109.484 108.800 0.011 0.000 2.394 240 G HA2 -0.102 3.857 3.960 -0.000 0.000 0.215 240 G HA3 -0.102 3.857 3.960 -0.000 0.000 0.215 240 G C 1.634 176.540 174.900 0.011 0.000 1.165 240 G CA 0.837 45.943 45.100 0.010 0.000 0.784 240 G HN 0.362 nan 8.290 nan 0.000 0.535 241 A N 0.511 123.339 122.820 0.014 0.000 1.933 241 A HA 0.056 4.376 4.320 -0.000 0.000 0.218 241 A C 2.335 179.928 177.584 0.014 0.000 1.175 241 A CA 1.638 53.684 52.037 0.016 0.000 0.628 241 A CB -0.447 18.565 19.000 0.020 0.000 0.814 241 A HN 0.425 nan 8.150 nan 0.000 0.444 242 L N 0.034 121.263 121.223 0.010 0.000 2.012 242 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 242 L C 2.276 179.150 176.870 0.007 0.000 1.073 242 L CA 2.756 57.598 54.840 0.004 0.000 0.748 242 L CB -0.587 41.465 42.059 -0.012 0.000 0.891 242 L HN 0.469 nan 8.230 nan 0.000 0.431 243 K N -1.328 119.077 120.400 0.007 0.000 2.057 243 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 243 K C 1.897 178.505 176.600 0.014 0.000 1.050 243 K CA 1.565 57.858 56.287 0.011 0.000 0.935 243 K CB -0.121 32.386 32.500 0.012 0.000 0.715 243 K HN 0.253 nan 8.250 nan 0.000 0.439 244 V N 1.590 121.512 119.914 0.013 0.000 2.287 244 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 244 V C 2.257 178.360 176.094 0.016 0.000 1.053 244 V CA 1.910 64.218 62.300 0.014 0.000 1.027 244 V CB -0.371 31.459 31.823 0.013 0.000 0.646 244 V HN 0.335 nan 8.190 nan 0.000 0.447 245 I N 1.009 121.590 120.570 0.018 0.000 2.179 245 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 245 I C 2.716 178.845 176.117 0.020 0.000 1.088 245 I CA 1.872 63.185 61.300 0.022 0.000 1.357 245 I CB -0.537 37.479 38.000 0.027 0.000 1.051 245 I HN 0.501 nan 8.210 nan 0.000 0.409 246 S N 0.548 116.259 115.700 0.019 0.000 2.400 246 S HA -0.222 4.248 4.470 -0.000 0.000 0.232 246 S C 1.659 176.269 174.600 0.017 0.000 1.025 246 S CA 1.359 59.570 58.200 0.019 0.000 0.993 246 S CB -0.572 62.639 63.200 0.018 0.000 0.808 246 S HN 0.553 nan 8.310 nan 0.000 0.478 247 E N 0.338 120.548 120.200 0.016 0.000 2.435 247 E HA 0.064 4.414 4.350 -0.000 0.000 0.195 247 E C 1.709 178.315 176.600 0.011 0.000 1.029 247 E CA 0.435 56.844 56.400 0.014 0.000 0.865 247 E CB 0.027 29.735 29.700 0.014 0.000 0.833 247 E HN 0.519 nan 8.360 nan 0.000 0.510 248 Q N 0.002 119.809 119.800 0.012 0.000 2.281 248 Q HA 0.205 4.545 4.340 -0.000 0.000 0.215 248 Q C 0.886 176.891 176.000 0.008 0.000 0.867 248 Q CA 0.164 55.972 55.803 0.010 0.000 0.940 248 Q CB 1.038 29.783 28.738 0.011 0.000 1.111 248 Q HN 0.368 nan 8.270 nan 0.000 0.513 249 I N -2.297 118.279 120.570 0.010 0.000 2.797 249 I HA 0.478 4.648 4.170 -0.000 0.000 0.307 249 I C -1.915 174.204 176.117 0.004 0.000 1.033 249 I CA -2.359 58.945 61.300 0.006 0.000 1.071 249 I CB 2.172 40.179 38.000 0.012 0.000 1.255 249 I HN -0.289 nan 8.210 nan 0.000 0.445 250 P HA 0.265 nan 4.420 nan 0.000 0.262 250 P C -0.333 176.969 177.300 0.003 0.000 1.304 250 P CA 0.204 63.302 63.100 -0.002 0.000 0.859 250 P CB 0.284 31.977 31.700 -0.011 0.000 1.310 251 L N 0.670 121.897 121.223 0.008 0.000 2.325 251 L HA 0.520 4.860 4.340 -0.000 0.000 0.278 251 L C -2.433 174.462 176.870 0.042 0.000 1.023 251 L CA -2.708 52.145 54.840 0.021 0.000 0.811 251 L CB 0.966 43.033 42.059 0.015 0.000 1.249 251 L HN -0.305 nan 8.230 nan 0.000 0.431 252 P HA 0.291 nan 4.420 nan 0.000 0.271 252 P C -0.799 176.547 177.300 0.077 0.000 1.218 252 P CA 0.013 63.151 63.100 0.064 0.000 0.780 252 P CB 0.753 32.504 31.700 0.085 0.000 0.901 253 I N 1.212 121.796 120.570 0.023 0.000 2.562 253 I HA 0.669 4.839 4.170 -0.000 0.000 0.301 253 I C -0.063 175.991 176.117 -0.104 0.000 1.003 253 I CA -0.830 60.471 61.300 0.002 0.000 1.127 253 I CB 1.951 39.954 38.000 0.006 0.000 1.304 253 I HN 0.286 nan 8.210 nan 0.000 0.446 254 A N 5.476 128.200 122.820 -0.160 0.000 2.393 254 A HA 0.872 5.192 4.320 -0.000 0.000 0.306 254 A C -0.816 176.692 177.584 -0.127 0.000 1.050 254 A CA -0.500 51.365 52.037 -0.287 0.000 0.724 254 A CB 1.704 20.222 19.000 -0.804 0.000 1.248 254 A HN 0.626 nan 8.150 nan 0.000 0.424 255 V N -0.947 118.918 119.914 -0.083 0.000 3.182 255 V HA 1.003 5.123 4.120 -0.000 0.000 0.308 255 V C 0.400 176.492 176.094 -0.003 0.000 1.240 255 V CA 0.006 62.273 62.300 -0.054 0.000 1.063 255 V CB 1.160 32.933 31.823 -0.083 0.000 1.076 255 V HN 2.440 nan 8.190 nan 0.000 0.446 256 G N -0.038 108.734 108.800 -0.047 0.000 2.813 256 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.194 256 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.194 256 G C 0.766 175.666 174.900 -0.000 0.000 1.010 256 G CA 0.645 45.784 45.100 0.065 0.000 0.771 256 G HN 1.161 nan 8.290 nan 0.000 0.485 257 E N 0.444 120.607 120.200 -0.061 0.000 2.160 257 E HA -0.030 4.320 4.350 -0.000 0.000 0.195 257 E C 1.757 178.269 176.600 -0.146 0.000 0.991 257 E CA 0.798 57.130 56.400 -0.114 0.000 0.810 257 E CB -0.037 29.500 29.700 -0.273 0.000 0.742 257 E HN 0.467 nan 8.360 nan 0.000 0.466 258 R N 0.125 120.459 120.500 -0.275 0.000 2.748 258 R HA 0.259 4.599 4.340 -0.000 0.000 0.395 258 R C -1.249 174.476 176.300 -0.958 0.000 1.128 258 R CA -0.293 55.554 56.100 -0.421 0.000 1.042 258 R CB 1.520 31.716 30.300 -0.174 0.000 1.392 258 R HN -0.080 nan 8.270 nan 0.000 0.582 259 V N 0.982 120.207 119.914 -1.148 0.000 2.604 259 V HA 0.453 4.573 4.120 -0.000 0.000 0.305 259 V C -0.977 174.364 176.094 -1.256 0.000 1.043 259 V CA -0.895 60.639 62.300 -1.276 0.000 0.888 259 V CB 1.720 32.690 31.823 -1.421 0.000 0.995 259 V HN 0.162 nan 8.190 nan 0.000 0.429 260 Y N 1.845 121.975 120.300 -0.282 0.000 2.425 260 Y HA 0.647 5.197 4.550 -0.000 0.000 0.344 260 Y C 0.601 176.367 175.900 -0.222 0.000 0.969 260 Y CA -0.242 57.775 58.100 -0.139 0.000 1.052 260 Y CB 2.005 40.411 38.460 -0.089 0.000 1.215 260 Y HN 0.974 nan 8.280 nan 0.000 0.451 261 T N -1.057 113.469 114.554 -0.046 0.000 0.541 261 T HA -0.256 4.094 4.350 -0.000 0.000 0.774 261 T C 0.678 175.315 174.700 -0.106 0.000 0.992 261 T CA 0.587 62.557 62.100 -0.217 0.000 4.077 261 T CB -0.237 68.309 68.868 -0.537 0.000 2.303 261 T HN 0.914 nan 8.240 nan 0.000 0.398 262 R N 0.431 120.723 120.500 -0.346 0.000 2.105 262 R HA 0.036 4.376 4.340 -0.000 0.000 0.239 262 R C 2.408 178.698 176.300 -0.017 0.000 1.135 262 R CA 2.437 58.427 56.100 -0.182 0.000 0.967 262 R CB -0.504 29.614 30.300 -0.302 0.000 0.861 262 R HN 0.725 nan 8.270 nan 0.000 0.442 263 F N -1.024 118.934 119.950 0.014 0.000 2.234 263 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 263 F C 2.518 178.288 175.800 -0.051 0.000 1.087 263 F CA 0.386 58.389 58.000 0.005 0.000 1.340 263 F CB -0.338 38.691 39.000 0.048 0.000 1.031 263 F HN 0.171 nan 8.300 nan 0.000 0.500 264 G N -0.175 108.644 108.800 0.032 0.000 2.396 264 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.214 264 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.214 264 G C 1.342 175.996 174.900 -0.411 0.000 1.166 264 G CA 0.221 45.215 45.100 -0.176 0.000 0.793 264 G HN 0.232 nan 8.290 nan 0.000 0.533 265 F N 0.853 120.589 119.950 -0.357 0.000 2.365 265 F HA 0.102 4.629 4.527 -0.000 0.000 0.300 265 F C 2.645 177.887 175.800 -0.931 0.000 1.090 265 F CA 1.013 58.582 58.000 -0.718 0.000 1.408 265 F CB 0.009 38.510 39.000 -0.832 0.000 1.060 265 F HN 0.030 nan 8.300 nan 0.000 0.534 266 R N 1.198 121.527 120.500 -0.286 0.000 2.091 266 R HA -0.213 4.127 4.340 -0.000 0.000 0.238 266 R C 1.977 178.178 176.300 -0.166 0.000 1.136 266 R CA 1.785 57.824 56.100 -0.101 0.000 0.959 266 R CB -0.228 30.123 30.300 0.085 0.000 0.856 266 R HN 0.192 nan 8.270 nan 0.000 0.437 267 K N -0.032 120.258 120.400 -0.183 0.000 2.152 267 K HA -0.110 4.209 4.320 -0.000 0.000 0.206 267 K C 2.020 178.504 176.600 -0.192 0.000 1.048 267 K CA 1.257 57.456 56.287 -0.147 0.000 0.933 267 K CB -0.021 32.398 32.500 -0.135 0.000 0.721 267 K HN 0.211 nan 8.250 nan 0.000 0.447 268 I N 0.265 120.635 120.570 -0.334 0.000 2.277 268 I HA -0.176 3.994 4.170 -0.000 0.000 0.243 268 I C 2.087 178.101 176.117 -0.172 0.000 1.094 268 I CA 1.411 62.541 61.300 -0.282 0.000 1.393 268 I CB -1.174 36.602 38.000 -0.373 0.000 1.078 268 I HN 0.102 nan 8.210 nan 0.000 0.417 269 F N 1.644 121.431 119.950 -0.273 0.000 2.091 269 F HA -0.240 4.286 4.527 -0.000 0.000 0.299 269 F C 2.520 177.996 175.800 -0.539 0.000 1.103 269 F CA 0.988 58.597 58.000 -0.652 0.000 1.228 269 F CB -0.465 37.839 39.000 -1.159 0.000 0.984 269 F HN 0.179 nan 8.300 nan 0.000 0.477 270 E N 0.479 120.615 120.200 -0.106 0.000 2.333 270 E HA -0.167 4.182 4.350 -0.000 0.000 0.198 270 E C 2.080 178.711 176.600 0.051 0.000 1.007 270 E CA 0.656 57.077 56.400 0.036 0.000 0.845 270 E CB -0.195 29.537 29.700 0.053 0.000 0.766 270 E HN 0.538 nan 8.360 nan 0.000 0.507 271 L N -0.060 121.171 121.223 0.013 0.000 2.240 271 L HA -0.062 4.278 4.340 -0.000 0.000 0.211 271 L C 0.946 177.848 176.870 0.052 0.000 1.106 271 L CA 0.310 55.164 54.840 0.023 0.000 0.793 271 L CB -0.159 41.897 42.059 -0.005 0.000 0.927 271 L HN 0.089 nan 8.230 nan 0.000 0.446 272 Q N -0.738 119.107 119.800 0.076 0.000 2.435 272 Q HA -0.283 4.057 4.340 -0.000 0.000 0.312 272 Q C 0.745 176.786 176.000 0.068 0.000 1.333 272 Q CA 0.280 56.148 55.803 0.108 0.000 0.883 272 Q CB -0.649 28.171 28.738 0.138 0.000 1.170 272 Q HN 0.606 nan 8.270 nan 0.000 0.443 273 A N -1.589 121.260 122.820 0.047 0.000 2.192 273 A HA 0.210 4.530 4.320 -0.000 0.000 0.208 273 A C 0.402 178.001 177.584 0.025 0.000 1.220 273 A CA 0.350 52.405 52.037 0.030 0.000 0.900 273 A CB 0.728 19.738 19.000 0.017 0.000 0.937 273 A HN 0.488 nan 8.150 nan 0.000 0.487 274 C N -1.116 118.202 119.300 0.030 0.000 2.397 274 C HA 0.669 5.129 4.460 -0.000 0.000 0.343 274 C C 1.742 176.747 174.990 0.026 0.000 1.188 274 C CA 0.098 59.126 59.018 0.016 0.000 1.992 274 C CB 1.174 28.921 27.740 0.011 0.000 2.358 274 C HN 0.519 nan 8.230 nan 0.000 0.518 275 G N 0.511 109.306 108.800 -0.009 0.000 3.062 275 G HA2 0.412 4.372 3.960 -0.000 0.000 0.228 275 G HA3 0.412 4.372 3.960 -0.000 0.000 0.228 275 G C 0.051 174.925 174.900 -0.044 0.000 1.094 275 G CA 0.234 45.329 45.100 -0.009 0.000 0.782 275 G HN 0.672 nan 8.290 nan 0.000 0.541 276 I N 1.286 121.802 120.570 -0.091 0.000 2.656 276 I HA 0.416 4.585 4.170 -0.000 0.000 0.292 276 I C -0.856 175.202 176.117 -0.097 0.000 1.144 276 I CA -1.200 60.013 61.300 -0.145 0.000 1.038 276 I CB 2.563 40.349 38.000 -0.357 0.000 1.244 276 I HN 0.053 nan 8.210 nan 0.000 0.420 277 I N 1.958 122.510 120.570 -0.030 0.000 2.603 277 I HA 0.581 4.751 4.170 -0.000 0.000 0.300 277 I C -0.790 175.335 176.117 0.012 0.000 1.017 277 I CA -0.508 60.820 61.300 0.047 0.000 1.098 277 I CB 1.880 39.952 38.000 0.120 0.000 1.279 277 I HN 0.611 nan 8.210 nan 0.000 0.437 278 Q N 4.359 124.207 119.800 0.080 0.000 2.656 278 Q HA 0.366 4.706 4.340 -0.000 0.000 0.389 278 Q C -2.529 173.573 176.000 0.170 0.000 0.883 278 Q CA -1.750 54.119 55.803 0.110 0.000 1.056 278 Q CB 0.755 29.566 28.738 0.121 0.000 1.391 278 Q HN 0.517 nan 8.270 nan 0.000 0.399 279 P HA -0.039 nan 4.420 nan 0.000 0.272 279 P C -0.627 176.781 177.300 0.180 0.000 1.223 279 P CA 0.112 63.294 63.100 0.138 0.000 0.784 279 P CB 1.089 32.689 31.700 -0.166 0.000 0.923 280 D N 1.820 122.362 120.400 0.236 0.000 2.344 280 D HA 0.133 4.773 4.640 -0.000 0.000 0.239 280 D C 1.423 177.848 176.300 0.208 0.000 1.064 280 D CA -0.711 53.446 54.000 0.261 0.000 0.829 280 D CB 0.867 41.894 40.800 0.378 0.000 1.129 280 D HN 0.315 nan 8.370 nan 0.000 0.506 281 I N 1.107 121.774 120.570 0.162 0.000 2.700 281 I HA 0.043 4.213 4.170 -0.000 0.000 0.261 281 I C 1.477 177.705 176.117 0.186 0.000 1.219 281 I CA 0.930 62.322 61.300 0.154 0.000 1.463 281 I CB -0.056 38.020 38.000 0.126 0.000 1.092 281 I HN 0.332 nan 8.210 nan 0.000 0.452 282 G N 0.696 109.608 108.800 0.187 0.000 2.985 282 G HA2 0.015 3.975 3.960 -0.000 0.000 0.209 282 G HA3 0.015 3.975 3.960 -0.000 0.000 0.209 282 G C 1.333 176.356 174.900 0.205 0.000 1.165 282 G CA 0.900 46.109 45.100 0.181 0.000 0.776 282 G HN 0.571 nan 8.290 nan 0.000 0.541 283 T N -4.642 110.069 114.554 0.261 0.000 3.051 283 T HA 0.396 4.746 4.350 -0.000 0.000 0.254 283 T C 2.227 177.187 174.700 0.433 0.000 0.916 283 T CA 1.144 63.435 62.100 0.319 0.000 0.894 283 T CB 0.012 69.107 68.868 0.379 0.000 1.251 283 T HN 0.158 nan 8.240 nan 0.000 0.517 284 A N 1.186 124.223 122.820 0.362 0.000 2.172 284 A HA 0.589 4.908 4.320 -0.000 0.000 0.216 284 A C 2.028 179.744 177.584 0.220 0.000 1.154 284 A CA 1.317 53.538 52.037 0.308 0.000 0.701 284 A CB -0.988 18.142 19.000 0.217 0.000 0.789 284 A HN 1.520 nan 8.150 nan 0.000 0.465 285 G N -3.830 105.160 108.800 0.318 0.000 2.485 285 G HA2 0.446 4.406 3.960 -0.000 0.000 0.181 285 G HA3 0.446 4.406 3.960 -0.000 0.000 0.181 285 G C 0.970 176.177 174.900 0.511 0.000 0.999 285 G CA 0.435 45.824 45.100 0.483 0.000 0.721 285 G HN 2.215 nan 8.290 nan 0.000 0.486 286 G N -0.873 108.118 108.800 0.319 0.000 2.343 286 G HA2 0.313 4.273 3.960 -0.000 0.000 0.562 286 G HA3 0.313 4.273 3.960 -0.000 0.000 0.562 286 G C -0.189 174.820 174.900 0.183 0.000 1.269 286 G CA -0.363 44.916 45.100 0.299 0.000 1.011 286 G HN 0.904 nan 8.290 nan 0.000 0.498 290 T N 1.169 115.636 114.554 -0.144 0.000 2.821 290 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 290 T C 1.629 176.224 174.700 -0.175 0.000 1.046 290 T CA 1.519 63.536 62.100 -0.137 0.000 1.139 290 T CB -0.144 68.695 68.868 -0.048 0.000 0.871 290 T HN 0.140 nan 8.240 nan 0.000 0.454 291 K N 1.271 121.538 120.400 -0.222 0.000 2.057 291 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 291 K C 2.129 178.579 176.600 -0.250 0.000 1.049 291 K CA 1.280 57.403 56.287 -0.272 0.000 0.931 291 K CB -0.007 32.171 32.500 -0.537 0.000 0.714 291 K HN 0.214 nan 8.250 nan 0.000 0.440 292 K N 0.480 120.720 120.400 -0.268 0.000 2.057 292 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 292 K C 2.129 178.640 176.600 -0.149 0.000 1.049 292 K CA 1.604 57.763 56.287 -0.214 0.000 0.931 292 K CB -0.147 32.207 32.500 -0.243 0.000 0.714 292 K HN 0.177 nan 8.250 nan 0.000 0.440 293 I N 0.851 121.320 120.570 -0.168 0.000 2.208 293 I HA -0.367 3.803 4.170 -0.000 0.000 0.245 293 I C 2.343 178.406 176.117 -0.089 0.000 1.097 293 I CA 1.015 62.236 61.300 -0.131 0.000 1.363 293 I CB -0.368 37.418 38.000 -0.357 0.000 1.051 293 I HN 0.275 nan 8.210 nan 0.000 0.413 294 C N 0.782 119.999 119.300 -0.138 0.000 2.425 294 C HA 0.053 4.513 4.460 -0.000 0.000 0.277 294 C C 1.978 176.907 174.990 -0.102 0.000 1.280 294 C CA 0.036 58.992 59.018 -0.104 0.000 1.744 294 C CB -1.380 26.312 27.740 -0.080 0.000 1.989 294 C HN 0.499 nan 8.230 nan 0.000 0.491 298 E N 0.565 120.664 120.200 -0.168 0.000 2.204 298 E HA -0.077 4.273 4.350 -0.000 0.000 0.195 298 E C 1.886 178.405 176.600 -0.136 0.000 0.990 298 E CA 0.985 57.317 56.400 -0.114 0.000 0.821 298 E CB -0.101 29.545 29.700 -0.091 0.000 0.750 298 E HN 0.667 nan 8.360 nan 0.000 0.477 299 A N -0.281 122.431 122.820 -0.180 0.000 2.209 299 A HA -0.092 4.228 4.320 -0.000 0.000 0.212 299 A C 0.735 178.034 177.584 -0.475 0.000 1.158 299 A CA 0.675 52.541 52.037 -0.284 0.000 0.742 299 A CB -0.135 18.687 19.000 -0.297 0.000 0.790 299 A HN 0.257 nan 8.150 nan 0.000 0.472 300 Y N -1.073 119.082 120.300 -0.242 0.000 2.660 300 Y HA 0.271 4.821 4.550 -0.000 0.000 0.254 300 Y C 0.557 176.391 175.900 -0.109 0.000 1.176 300 Y CA -0.583 57.412 58.100 -0.174 0.000 1.195 300 Y CB -0.146 38.176 38.460 -0.230 0.000 1.190 300 Y HN 0.407 nan 8.280 nan 0.000 0.535 304 V N 0.088 119.966 119.914 -0.060 0.000 2.588 304 V HA 0.780 4.900 4.120 -0.000 0.000 0.304 304 V C -0.546 175.500 176.094 -0.079 0.000 1.042 304 V CA -0.458 61.816 62.300 -0.043 0.000 0.877 304 V CB 1.619 33.453 31.823 0.018 0.000 0.996 304 V HN 0.915 nan 8.190 nan 0.000 0.425 305 A N 6.137 128.940 122.820 -0.028 0.000 2.802 305 A HA 0.766 5.086 4.320 -0.000 0.000 0.344 305 A C -2.739 174.929 177.584 0.139 0.000 1.215 305 A CA -1.621 50.444 52.037 0.046 0.000 0.821 305 A CB 0.371 19.434 19.000 0.106 0.000 1.099 305 A HN 0.620 nan 8.150 nan 0.000 0.479 306 P HA -0.067 nan 4.420 nan 0.000 0.262 306 P C -0.201 177.193 177.300 0.157 0.000 1.182 306 P CA 0.578 63.773 63.100 0.158 0.000 0.761 306 P CB 0.161 31.962 31.700 0.169 0.000 0.795 307 H N 3.566 122.706 119.070 0.117 0.000 2.548 307 H HA 0.425 4.981 4.556 -0.000 0.000 0.331 307 H C -0.815 174.587 175.328 0.123 0.000 1.093 307 H CA -0.525 55.609 56.048 0.145 0.000 1.367 307 H CB 0.755 30.627 29.762 0.184 0.000 1.455 307 H HN 0.198 nan 8.280 nan 0.000 0.519 308 V N 2.825 122.425 119.914 -0.523 0.000 2.655 308 V HA 0.355 4.475 4.120 -0.000 0.000 0.301 308 V C -0.884 175.016 176.094 -0.322 0.000 1.082 308 V CA -0.898 61.209 62.300 -0.321 0.000 0.899 308 V CB 0.707 32.437 31.823 -0.156 0.000 1.014 308 V HN 0.835 nan 8.190 nan 0.000 0.429 309 C N 4.415 123.566 119.300 -0.248 0.000 3.220 309 C HA 0.933 5.393 4.460 -0.000 0.000 0.352 309 C C 0.561 175.533 174.990 -0.030 0.000 1.031 309 C CA 0.897 59.732 59.018 -0.305 0.000 1.338 309 C CB -0.009 27.370 27.740 -0.603 0.000 1.763 309 C HN 1.788 nan 8.230 nan 0.000 0.548 310 G N 2.943 111.738 108.800 -0.008 0.000 2.791 310 G HA2 0.660 4.620 3.960 -0.000 0.000 0.158 310 G HA3 0.660 4.620 3.960 -0.000 0.000 0.158 310 G C -0.273 174.678 174.900 0.086 0.000 1.193 310 G CA 0.472 45.606 45.100 0.057 0.000 1.032 310 G HN 1.298 nan 8.290 nan 0.000 0.557 311 S N -0.536 115.213 115.700 0.081 0.000 2.694 311 S HA 0.493 4.963 4.470 -0.000 0.000 0.278 311 S C 1.412 176.084 174.600 0.120 0.000 1.152 311 S CA 0.823 59.089 58.200 0.109 0.000 1.010 311 S CB 1.360 64.584 63.200 0.040 0.000 1.104 311 S HN 0.635 nan 8.310 nan 0.000 0.547 312 S N 0.219 116.005 115.700 0.143 0.000 2.419 312 S HA -0.091 4.379 4.470 -0.000 0.000 0.235 312 S C 1.616 176.251 174.600 0.059 0.000 1.019 312 S CA 1.095 59.368 58.200 0.122 0.000 0.982 312 S CB -0.828 62.455 63.200 0.137 0.000 0.789 312 S HN 0.613 nan 8.310 nan 0.000 0.490 313 L N 1.910 123.161 121.223 0.047 0.000 1.976 313 L HA 0.050 4.390 4.340 -0.000 0.000 0.209 313 L C 1.993 178.885 176.870 0.037 0.000 1.071 313 L CA 1.631 56.490 54.840 0.032 0.000 0.746 313 L CB -0.722 41.354 42.059 0.028 0.000 0.890 313 L HN 0.312 nan 8.230 nan 0.000 0.432 314 I N -0.758 119.842 120.570 0.049 0.000 2.454 314 I HA -0.285 3.885 4.170 -0.000 0.000 0.254 314 I C 2.224 178.365 176.117 0.041 0.000 1.156 314 I CA 1.300 62.633 61.300 0.055 0.000 1.433 314 I CB -0.075 37.964 38.000 0.066 0.000 1.082 314 I HN 0.469 nan 8.210 nan 0.000 0.432 315 E N -0.270 119.949 120.200 0.033 0.000 2.072 315 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 315 E C 2.014 178.580 176.600 -0.057 0.000 0.985 315 E CA 1.849 58.254 56.400 0.009 0.000 0.801 315 E CB -0.134 29.569 29.700 0.005 0.000 0.750 315 E HN 0.479 nan 8.360 nan 0.000 0.452 316 T N 0.957 115.474 114.554 -0.061 0.000 2.777 316 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 316 T C 2.010 176.688 174.700 -0.037 0.000 1.040 316 T CA 1.120 63.174 62.100 -0.077 0.000 1.141 316 T CB -0.188 68.655 68.868 -0.042 0.000 0.868 316 T HN 0.229 nan 8.240 nan 0.000 0.444 317 A N 1.331 124.150 122.820 -0.002 0.000 1.933 317 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 317 A C 2.531 180.128 177.584 0.022 0.000 1.175 317 A CA 1.972 54.018 52.037 0.015 0.000 0.628 317 A CB -1.224 17.804 19.000 0.047 0.000 0.814 317 A HN 0.456 nan 8.150 nan 0.000 0.444 318 T N 0.568 115.143 114.554 0.036 0.000 2.833 318 T HA -0.066 4.284 4.350 -0.000 0.000 0.269 318 T C 1.696 176.420 174.700 0.039 0.000 1.054 318 T CA 1.315 63.452 62.100 0.062 0.000 1.135 318 T CB -0.371 68.553 68.868 0.093 0.000 0.869 318 T HN 0.399 nan 8.240 nan 0.000 0.466 319 L N 0.807 122.019 121.223 -0.017 0.000 2.191 319 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 319 L C 2.929 179.777 176.870 -0.037 0.000 1.103 319 L CA 0.883 55.673 54.840 -0.083 0.000 0.769 319 L CB -0.558 41.412 42.059 -0.147 0.000 0.908 319 L HN 0.197 nan 8.230 nan 0.000 0.438 320 Q N -0.124 119.684 119.800 0.014 0.000 2.096 320 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 320 Q C 2.274 178.303 176.000 0.047 0.000 0.982 320 Q CA 1.617 57.458 55.803 0.064 0.000 0.850 320 Q CB -0.402 28.297 28.738 -0.065 0.000 0.901 320 Q HN 0.436 nan 8.270 nan 0.000 0.422 321 L N 1.090 122.336 121.223 0.038 0.000 2.044 321 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 321 L C 1.870 178.739 176.870 -0.003 0.000 1.075 321 L CA 1.606 56.492 54.840 0.077 0.000 0.747 321 L CB -0.243 41.867 42.059 0.085 0.000 0.903 321 L HN 0.117 nan 8.230 nan 0.000 0.435 322 E N -0.200 119.947 120.200 -0.089 0.000 2.333 322 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 322 E C 1.977 178.327 176.600 -0.415 0.000 1.007 322 E CA 0.753 56.950 56.400 -0.337 0.000 0.845 322 E CB -0.218 29.161 29.700 -0.534 0.000 0.766 322 E HN 0.661 nan 8.360 nan 0.000 0.507 323 A N 1.332 123.984 122.820 -0.279 0.000 2.072 323 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 323 A C 1.949 179.379 177.584 -0.257 0.000 1.156 323 A CA 0.830 52.655 52.037 -0.353 0.000 0.701 323 A CB -0.116 18.550 19.000 -0.558 0.000 0.816 323 A HN 0.162 nan 8.150 nan 0.000 0.458 324 N N 0.181 118.813 118.700 -0.113 0.000 2.510 324 N HA 0.059 4.799 4.740 -0.000 0.000 0.186 324 N C 0.748 176.257 175.510 -0.002 0.000 1.051 324 N CA 0.170 53.210 53.050 -0.016 0.000 0.877 324 N CB 0.136 38.699 38.487 0.127 0.000 1.183 324 N HN 0.554 nan 8.380 nan 0.000 0.443 325 I N 1.255 121.829 120.570 0.008 0.000 2.692 325 I HA 0.073 4.243 4.170 -0.000 0.000 0.284 325 I C 1.486 177.632 176.117 0.047 0.000 1.159 325 I CA -0.100 61.216 61.300 0.026 0.000 1.423 325 I CB 0.994 39.029 38.000 0.057 0.000 1.380 325 I HN -0.087 nan 8.210 nan 0.000 0.580 326 T N 0.353 114.924 114.554 0.029 0.000 3.043 326 T HA -0.060 4.290 4.350 -0.000 0.000 0.263 326 T C 0.985 175.720 174.700 0.058 0.000 1.094 326 T CA 0.649 62.769 62.100 0.034 0.000 1.127 326 T CB -0.526 68.345 68.868 0.004 0.000 0.905 326 T HN 0.839 nan 8.240 nan 0.000 0.490 327 N N 0.861 119.597 118.700 0.059 0.000 2.546 327 N HA 0.184 4.924 4.740 -0.000 0.000 0.286 327 N C -0.423 175.142 175.510 0.092 0.000 1.259 327 N CA -0.884 52.197 53.050 0.051 0.000 0.939 327 N CB -0.639 37.850 38.487 0.003 0.000 1.243 327 N HN 0.424 nan 8.380 nan 0.000 0.511 331 H N 4.195 123.459 119.070 0.324 0.000 2.483 331 H HA 0.508 5.064 4.556 -0.000 0.000 0.338 331 H C -1.043 174.214 175.328 -0.119 0.000 1.152 331 H CA -0.145 56.062 56.048 0.265 0.000 1.264 331 H CB 1.469 31.434 29.762 0.338 0.000 1.510 331 H HN 0.544 nan 8.280 nan 0.000 0.530 332 E N 2.685 122.460 120.200 -0.709 0.000 2.171 332 E HA 0.220 4.570 4.350 -0.000 0.000 0.271 332 E C -1.520 174.868 176.600 -0.354 0.000 0.916 332 E CA -0.878 55.003 56.400 -0.866 0.000 0.774 332 E CB 0.792 30.113 29.700 -0.631 0.000 1.128 332 E HN 0.681 nan 8.360 nan 0.000 0.403 333 H N 2.836 121.716 119.070 -0.316 0.000 2.851 333 H HA 0.307 4.863 4.556 -0.000 0.000 0.372 333 H C -1.823 173.375 175.328 -0.215 0.000 1.158 333 H CA -0.592 55.463 56.048 0.011 0.000 1.159 333 H CB 0.979 30.953 29.762 0.352 0.000 1.757 333 H HN 0.536 nan 8.280 nan 0.000 0.546 334 Y N 5.650 125.482 120.300 -0.781 0.000 2.836 334 Y HA 0.213 4.763 4.550 -0.000 0.000 0.359 334 Y C -1.644 173.746 175.900 -0.850 0.000 1.060 334 Y CA -1.865 55.718 58.100 -0.862 0.000 1.161 334 Y CB 0.998 38.671 38.460 -1.311 0.000 1.225 334 Y HN 0.598 nan 8.280 nan 0.000 0.621 335 P HA -0.284 nan 4.420 nan 0.000 0.216 335 P C 1.432 178.691 177.300 -0.069 0.000 1.150 335 P CA 1.884 64.850 63.100 -0.224 0.000 0.843 335 P CB 0.404 32.154 31.700 0.083 0.000 0.787 336 A N -0.536 122.271 122.820 -0.023 0.000 1.972 336 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 336 A C 2.001 179.715 177.584 0.217 0.000 1.169 336 A CA 1.227 53.327 52.037 0.104 0.000 0.635 336 A CB -1.618 17.472 19.000 0.150 0.000 0.810 336 A HN 0.026 nan 8.150 nan 0.000 0.446 337 F N 0.171 120.064 119.950 -0.095 0.000 2.269 337 F HA -0.082 4.445 4.527 -0.000 0.000 0.301 337 F C 1.945 177.610 175.800 -0.225 0.000 1.082 337 F CA 1.399 59.331 58.000 -0.113 0.000 1.360 337 F CB -0.667 38.273 39.000 -0.099 0.000 1.041 337 F HN 0.102 nan 8.300 nan 0.000 0.512 338 K N 0.057 120.347 120.400 -0.184 0.000 2.442 338 K HA 0.031 4.351 4.320 -0.000 0.000 0.198 338 K C 1.898 178.235 176.600 -0.437 0.000 1.042 338 K CA 0.795 56.638 56.287 -0.741 0.000 0.958 338 K CB -0.526 31.653 32.500 -0.535 0.000 0.766 338 K HN 0.155 nan 8.250 nan 0.000 0.474 339 A N 0.272 123.012 122.820 -0.134 0.000 2.267 339 A HA 0.064 4.384 4.320 -0.000 0.000 0.213 339 A C -0.185 177.407 177.584 0.013 0.000 1.192 339 A CA -0.208 51.809 52.037 -0.033 0.000 0.851 339 A CB 0.011 19.012 19.000 0.000 0.000 0.881 339 A HN 0.091 nan 8.150 nan 0.000 0.494 340 D N 1.970 122.380 120.400 0.016 0.000 2.419 340 D HA 0.146 4.786 4.640 -0.000 0.000 0.236 340 D C -0.424 175.919 176.300 0.072 0.000 1.165 340 D CA 0.404 54.419 54.000 0.025 0.000 0.882 340 D CB 0.446 41.243 40.800 -0.005 0.000 1.201 340 D HN 0.233 nan 8.370 nan 0.000 0.443 341 D N 0.067 120.495 120.400 0.046 0.000 2.424 341 D HA 0.325 4.965 4.640 -0.000 0.000 0.244 341 D C 1.500 177.843 176.300 0.072 0.000 1.134 341 D CA 0.477 54.512 54.000 0.058 0.000 0.881 341 D CB 0.971 41.793 40.800 0.037 0.000 1.191 341 D HN 0.575 nan 8.370 nan 0.000 0.445 342 G N 1.695 110.547 108.800 0.088 0.000 2.162 342 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 342 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 342 G C 0.256 175.203 174.900 0.077 0.000 0.976 342 G CA 0.352 45.498 45.100 0.078 0.000 0.655 342 G HN 0.582 nan 8.290 nan 0.000 0.533 343 Y N 0.915 121.223 120.300 0.013 0.000 2.712 343 Y HA 0.388 4.938 4.550 -0.000 0.000 0.333 343 Y C 0.285 176.199 175.900 0.023 0.000 1.225 343 Y CA 0.147 58.253 58.100 0.011 0.000 1.499 343 Y CB 0.800 39.279 38.460 0.033 0.000 1.288 343 Y HN 0.207 nan 8.280 nan 0.000 0.575 344 V N 7.067 126.480 119.914 -0.834 0.000 2.357 344 V HA 0.174 4.294 4.120 -0.000 0.000 0.284 344 V C -0.497 175.053 176.094 -0.907 0.000 1.018 344 V CA -0.944 60.967 62.300 -0.648 0.000 0.841 344 V CB 1.153 32.778 31.823 -0.330 0.000 0.991 344 V HN 0.714 nan 8.190 nan 0.000 0.437 345 E N 3.843 123.694 120.200 -0.581 0.000 2.180 345 E HA 0.177 4.527 4.350 -0.000 0.000 0.283 345 E C 0.674 177.195 176.600 -0.131 0.000 1.061 345 E CA -0.130 56.119 56.400 -0.250 0.000 0.861 345 E CB 1.415 31.130 29.700 0.026 0.000 1.056 345 E HN 0.555 nan 8.360 nan 0.000 0.407 346 V N 3.069 122.925 119.914 -0.096 0.000 3.506 346 V HA 0.277 4.397 4.120 -0.000 0.000 0.263 346 V C 0.606 176.681 176.094 -0.032 0.000 1.203 346 V CA 0.253 62.510 62.300 -0.072 0.000 1.133 346 V CB -0.511 31.267 31.823 -0.075 0.000 0.802 346 V HN 0.441 nan 8.190 nan 0.000 0.459 347 L N 0.372 121.598 121.223 0.005 0.000 2.334 347 L HA 0.551 4.891 4.340 -0.000 0.000 0.273 347 L C 1.238 178.123 176.870 0.026 0.000 1.013 347 L CA -0.446 54.404 54.840 0.017 0.000 0.816 347 L CB 1.903 43.982 42.059 0.033 0.000 1.278 347 L HN 0.023 nan 8.230 nan 0.000 0.431 348 E N 1.841 122.052 120.200 0.019 0.000 2.152 348 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 348 E C 0.057 176.677 176.600 0.034 0.000 0.983 348 E CA 0.991 57.405 56.400 0.024 0.000 0.818 348 E CB 0.207 29.917 29.700 0.015 0.000 0.758 348 E HN 0.689 nan 8.360 nan 0.000 0.467 349 N N 0.652 119.372 118.700 0.033 0.000 2.813 349 N HA 0.250 4.990 4.740 -0.000 0.000 0.282 349 N C -2.721 172.818 175.510 0.048 0.000 1.748 349 N CA -1.510 51.564 53.050 0.039 0.000 0.860 349 N CB 0.875 39.379 38.487 0.028 0.000 1.204 349 N HN -0.059 nan 8.380 nan 0.000 0.490 350 P HA 0.181 nan 4.420 nan 0.000 0.269 350 P C -2.376 174.978 177.300 0.091 0.000 1.215 350 P CA -0.731 62.422 63.100 0.087 0.000 0.780 350 P CB 0.294 32.074 31.700 0.133 0.000 0.898 351 P HA 0.072 nan 4.420 nan 0.000 0.276 351 P C -0.423 177.039 177.300 0.270 0.000 1.230 351 P CA -0.025 63.145 63.100 0.117 0.000 0.776 351 P CB 0.501 32.160 31.700 -0.068 0.000 0.888 352 S N 2.838 118.674 115.700 0.226 0.000 2.433 352 S HA 0.537 5.007 4.470 -0.000 0.000 0.310 352 S C 0.344 174.941 174.600 -0.005 0.000 1.097 352 S CA -0.835 57.450 58.200 0.142 0.000 1.103 352 S CB 0.042 63.282 63.200 0.068 0.000 0.992 352 S HN 0.272 nan 8.310 nan 0.000 0.469 353 I N 1.307 121.713 120.570 -0.274 0.000 2.696 353 I HA 0.582 4.752 4.170 -0.000 0.000 0.284 353 I C 0.514 176.441 176.117 -0.318 0.000 1.129 353 I CA -0.296 60.600 61.300 -0.672 0.000 1.410 353 I CB 0.698 38.146 38.000 -0.920 0.000 1.399 353 I HN 0.628 nan 8.210 nan 0.000 0.579 354 S N 3.179 118.711 115.700 -0.279 0.000 2.774 354 S HA 0.464 4.934 4.470 -0.000 0.000 0.297 354 S C 0.003 174.515 174.600 -0.148 0.000 1.143 354 S CA -0.394 57.708 58.200 -0.165 0.000 1.090 354 S CB -0.061 63.073 63.200 -0.109 0.000 1.019 354 S HN 0.783 nan 8.310 nan 0.000 0.482 355 S N 3.212 118.797 115.700 -0.192 0.000 3.614 355 S HA -0.164 4.305 4.470 -0.000 0.000 0.360 355 S C 1.086 175.530 174.600 -0.260 0.000 1.023 355 S CA 1.157 59.243 58.200 -0.191 0.000 1.114 355 S CB -1.751 61.406 63.200 -0.071 0.000 0.907 355 S HN 2.210 nan 8.310 nan 0.000 0.470 356 G N -1.062 107.375 108.800 -0.605 0.000 2.143 356 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.248 356 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.248 356 G C -0.295 174.286 174.900 -0.532 0.000 0.991 356 G CA 0.483 45.104 45.100 -0.798 0.000 0.689 356 G HN 0.736 nan 8.290 nan 0.000 0.522 357 Y N -1.404 118.645 120.300 -0.418 0.000 2.462 357 Y HA 0.712 5.261 4.550 -0.000 0.000 0.346 357 Y C -0.174 175.481 175.900 -0.408 0.000 0.976 357 Y CA -1.223 56.707 58.100 -0.284 0.000 1.044 357 Y CB 1.578 39.938 38.460 -0.167 0.000 1.230 357 Y HN 0.025 nan 8.280 nan 0.000 0.455 358 F N 2.266 122.196 119.950 -0.034 0.000 2.458 358 F HA 0.384 4.911 4.527 -0.000 0.000 0.336 358 F C 0.384 176.131 175.800 -0.088 0.000 1.114 358 F CA -1.043 56.877 58.000 -0.133 0.000 0.987 358 F CB 1.250 40.059 39.000 -0.319 0.000 1.130 358 F HN 0.427 nan 8.300 nan 0.000 0.458 362 N N -1.046 117.695 118.700 0.068 0.000 2.197 362 N HA 0.218 4.958 4.740 -0.000 0.000 0.201 362 N C 0.957 176.459 175.510 -0.014 0.000 1.148 362 N CA -0.081 53.003 53.050 0.057 0.000 0.883 362 N CB 0.767 39.285 38.487 0.052 0.000 1.012 362 N HN 0.578 nan 8.380 nan 0.000 0.507 363 G N 2.312 111.098 108.800 -0.024 0.000 2.636 363 G HA2 0.162 4.122 3.960 -0.000 0.000 0.246 363 G HA3 0.162 4.122 3.960 -0.000 0.000 0.246 363 G C -2.334 172.515 174.900 -0.086 0.000 1.216 363 G CA -0.671 44.404 45.100 -0.041 0.000 0.854 363 G HN -0.063 nan 8.290 nan 0.000 0.572 364 P HA 0.271 nan 4.420 nan 0.000 0.272 364 P C 1.014 178.260 177.300 -0.090 0.000 1.230 364 P CA 1.019 64.064 63.100 -0.093 0.000 0.788 364 P CB 0.871 32.537 31.700 -0.056 0.000 0.949 365 G N 1.429 110.166 108.800 -0.106 0.000 2.556 365 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.283 365 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.283 365 G C 0.836 175.673 174.900 -0.105 0.000 1.177 365 G CA 0.279 45.335 45.100 -0.073 0.000 0.978 365 G HN 0.477 nan 8.290 nan 0.000 0.554 366 L N 2.217 123.410 121.223 -0.051 0.000 2.478 366 L HA 0.325 4.665 4.340 -0.000 0.000 0.223 366 L C 2.392 179.231 176.870 -0.051 0.000 1.140 366 L CA 1.081 55.892 54.840 -0.049 0.000 0.842 366 L CB -0.602 41.456 42.059 -0.002 0.000 0.953 366 L HN 2.043 nan 8.230 nan 0.000 0.452 367 G N 0.434 109.202 108.800 -0.053 0.000 2.160 367 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.251 367 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.251 367 G C 0.146 175.036 174.900 -0.016 0.000 1.008 367 G CA 0.190 45.267 45.100 -0.039 0.000 0.724 367 G HN 0.538 nan 8.290 nan 0.000 0.514 368 A N -0.586 122.227 122.820 -0.010 0.000 2.343 368 A HA 0.808 5.128 4.320 -0.000 0.000 0.308 368 A C -0.313 177.272 177.584 0.001 0.000 1.092 368 A CA -0.372 51.664 52.037 -0.001 0.000 0.751 368 A CB 2.175 21.177 19.000 0.003 0.000 1.203 368 A HN 1.162 nan 8.150 nan 0.000 0.452 369 V N 4.261 124.176 119.914 0.003 0.000 2.357 369 V HA 0.304 4.424 4.120 -0.000 0.000 0.284 369 V C 0.165 176.257 176.094 -0.005 0.000 1.018 369 V CA -0.358 61.943 62.300 0.001 0.000 0.841 369 V CB 1.021 32.846 31.823 0.003 0.000 0.991 369 V HN 0.822 nan 8.190 nan 0.000 0.437 370 L N 5.148 126.362 121.223 -0.015 0.000 2.452 370 L HA 0.388 4.728 4.340 -0.000 0.000 0.267 370 L C -0.008 176.842 176.870 -0.033 0.000 1.188 370 L CA -0.061 54.758 54.840 -0.036 0.000 0.821 370 L CB 0.688 42.708 42.059 -0.066 0.000 1.102 370 L HN 0.496 nan 8.230 nan 0.000 0.470 371 I N 3.314 123.859 120.570 -0.042 0.000 2.361 371 I HA 0.096 4.266 4.170 -0.000 0.000 0.282 371 I C 0.897 176.987 176.117 -0.045 0.000 1.075 371 I CA -0.589 60.695 61.300 -0.028 0.000 1.205 371 I CB 0.905 38.895 38.000 -0.017 0.000 1.406 371 I HN 0.624 nan 8.210 nan 0.000 0.481 372 K N 3.975 124.352 120.400 -0.039 0.000 2.113 372 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 372 K C 1.919 178.509 176.600 -0.016 0.000 1.047 372 K CA 1.371 57.634 56.287 -0.040 0.000 0.928 372 K CB -0.285 32.214 32.500 -0.003 0.000 0.716 372 K HN 0.513 nan 8.250 nan 0.000 0.446 373 R N 1.045 121.543 120.500 -0.003 0.000 2.120 373 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 373 R C 1.392 177.699 176.300 0.011 0.000 1.123 373 R CA 1.406 57.510 56.100 0.007 0.000 0.975 373 R CB -0.002 30.303 30.300 0.007 0.000 0.866 373 R HN 0.137 nan 8.270 nan 0.000 0.446 374 N N 0.566 119.270 118.700 0.007 0.000 2.354 374 N HA -0.070 4.670 4.740 -0.000 0.000 0.179 374 N C 1.680 177.248 175.510 0.097 0.000 1.021 374 N CA 1.387 54.458 53.050 0.035 0.000 0.887 374 N CB 0.051 38.539 38.487 0.001 0.000 0.974 374 N HN 0.534 nan 8.380 nan 0.000 0.437 375 I N -2.325 118.261 120.570 0.026 0.000 3.708 375 I HA 0.242 4.412 4.170 -0.000 0.000 0.302 375 I C 1.903 178.124 176.117 0.174 0.000 1.255 375 I CA 0.384 61.718 61.300 0.057 0.000 1.362 375 I CB 0.019 37.817 38.000 -0.337 0.000 1.100 375 I HN -0.256 nan 8.210 nan 0.000 0.434 376 E N 2.877 123.146 120.200 0.115 0.000 2.130 376 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 376 E C -0.547 176.125 176.600 0.120 0.000 0.998 376 E CA 2.077 58.601 56.400 0.206 0.000 0.806 376 E CB -1.420 28.345 29.700 0.107 0.000 0.738 376 E HN 0.392 nan 8.360 nan 0.000 0.459 377 P HA -0.106 nan 4.420 nan 0.000 0.225 377 P C 0.093 177.160 177.300 -0.389 0.000 1.148 377 P CA 1.072 63.999 63.100 -0.288 0.000 0.779 377 P CB -0.054 31.344 31.700 -0.503 0.000 0.780 378 Y N -2.040 118.369 120.300 0.181 0.000 2.524 378 Y HA 0.240 4.790 4.550 -0.000 0.000 0.266 378 Y C 0.870 176.934 175.900 0.273 0.000 1.180 378 Y CA -1.193 57.034 58.100 0.211 0.000 1.244 378 Y CB -0.621 37.952 38.460 0.188 0.000 1.125 378 Y HN -0.140 nan 8.280 nan 0.000 0.524 379 L N -0.165 121.244 121.223 0.309 0.000 2.601 379 L HA -0.155 4.185 4.340 -0.000 0.000 0.277 379 L C 0.512 177.446 176.870 0.106 0.000 1.219 379 L CA 0.606 55.473 54.840 0.044 0.000 0.915 379 L CB 0.318 42.367 42.059 -0.016 0.000 1.160 379 L HN 0.501 nan 8.230 nan 0.000 0.494 380 W N 5.276 126.496 121.300 -0.133 0.000 2.842 380 W HA 0.603 5.263 4.660 -0.000 0.000 0.267 380 W C 0.084 176.547 176.519 -0.095 0.000 1.219 380 W CA 0.563 57.866 57.345 -0.070 0.000 1.458 380 W CB 0.387 29.827 29.460 -0.033 0.000 1.006 380 W HN 0.723 nan 8.180 nan 0.000 0.603 381 A N 0.168 122.999 122.820 0.020 0.000 2.605 381 A HA 0.650 4.970 4.320 -0.000 0.000 0.294 381 A C -1.259 176.274 177.584 -0.085 0.000 1.062 381 A CA -0.493 51.485 52.037 -0.099 0.000 0.682 381 A CB 0.988 19.972 19.000 -0.027 0.000 1.278 381 A HN -0.132 nan 8.150 nan 0.000 0.410 382 S N -0.213 115.433 115.700 -0.090 0.000 2.557 382 S HA 0.646 5.116 4.470 -0.000 0.000 0.291 382 S C -0.891 173.682 174.600 -0.044 0.000 1.116 382 S CA -0.401 57.758 58.200 -0.068 0.000 0.992 382 S CB 1.221 64.380 63.200 -0.067 0.000 1.028 382 S HN 0.990 nan 8.310 nan 0.000 0.484 383 C N 2.855 122.142 119.300 -0.021 0.000 2.364 383 C HA 0.883 5.343 4.460 -0.000 0.000 0.324 383 C C 0.638 175.624 174.990 -0.006 0.000 1.234 383 C CA -0.829 58.181 59.018 -0.014 0.000 1.417 383 C CB 0.162 27.903 27.740 0.001 0.000 2.101 383 C HN 0.989 nan 8.230 nan 0.000 0.466 384 T N 0.000 114.547 114.554 -0.012 0.000 3.816 384 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 384 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 384 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 384 T HN 0.000 nan 8.240 nan 0.000 0.658