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 1aia_1_A DATA FIRST_RESID 5 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGVYKDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKNYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGTGALRV AADFLAKNTS VKXXRXXXVW VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHN PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSHNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRAN YSNPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GRVNVAGMTP DNMAPLCEAI DATA SEQUENCE VXAVL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.235 176.300 -0.109 0.000 1.140 5 M CA 0.000 55.114 55.300 -0.310 0.000 0.988 5 M CB 0.000 32.236 32.600 -0.607 0.000 1.302 6 F N 0.807 120.756 119.950 -0.002 0.000 2.695 6 F HA 0.404 4.926 4.527 -0.008 0.000 0.303 6 F C 1.454 177.253 175.800 -0.003 0.000 1.091 6 F CA 0.256 58.255 58.000 -0.003 0.000 1.300 6 F CB -0.700 38.299 39.000 -0.002 0.000 1.071 6 F HN 0.138 nan 8.300 nan 0.000 0.578 7 E N 0.503 120.780 120.200 0.129 0.000 2.130 7 E HA -0.244 4.102 4.350 -0.008 0.000 0.196 7 E C 1.559 178.197 176.600 0.063 0.000 0.998 7 E CA 1.473 57.919 56.400 0.076 0.000 0.806 7 E CB -0.265 29.454 29.700 0.031 0.000 0.738 7 E HN 0.297 nan 8.360 nan 0.000 0.459 8 N N 0.246 118.984 118.700 0.063 0.000 2.282 8 N HA 0.079 4.814 4.740 -0.008 0.000 0.240 8 N C -0.633 174.906 175.510 0.047 0.000 1.182 8 N CA -0.124 52.952 53.050 0.044 0.000 0.874 8 N CB 0.451 38.957 38.487 0.031 0.000 1.126 8 N HN 0.057 nan 8.380 nan 0.000 0.516 9 I N 2.293 122.902 120.570 0.065 0.000 2.471 9 I HA -0.020 4.146 4.170 -0.008 0.000 0.286 9 I C 0.915 177.045 176.117 0.022 0.000 1.079 9 I CA -0.029 61.299 61.300 0.046 0.000 1.398 9 I CB 1.113 39.142 38.000 0.049 0.000 1.403 9 I HN 0.109 nan 8.210 nan 0.000 0.530 10 T N 2.766 117.326 114.554 0.011 0.000 2.899 10 T HA 0.341 4.687 4.350 -0.008 0.000 0.284 10 T C 1.169 175.864 174.700 -0.007 0.000 1.004 10 T CA -0.441 61.661 62.100 0.003 0.000 1.043 10 T CB 1.714 70.583 68.868 0.001 0.000 1.013 10 T HN 0.655 nan 8.240 nan 0.000 0.518 11 A N 1.697 124.512 122.820 -0.008 0.000 2.194 11 A HA 0.382 4.697 4.320 -0.008 0.000 0.220 11 A C 1.459 179.031 177.584 -0.020 0.000 1.162 11 A CA 0.861 52.890 52.037 -0.014 0.000 0.674 11 A CB -1.751 17.243 19.000 -0.010 0.000 0.789 11 A HN 2.414 nan 8.150 nan 0.000 0.470 12 A N -0.932 121.875 122.820 -0.022 0.000 2.379 12 A HA 0.095 4.410 4.320 -0.008 0.000 0.665 12 A C -1.363 176.207 177.584 -0.025 0.000 0.178 12 A CA 0.016 52.037 52.037 -0.027 0.000 0.125 12 A CB -1.893 17.086 19.000 -0.034 0.000 3.856 12 A HN 0.673 nan 8.150 nan 0.000 0.531 13 P HA 0.508 nan 4.420 nan 0.000 0.272 13 P C 0.265 177.551 177.300 -0.024 0.000 1.230 13 P CA 0.311 63.398 63.100 -0.022 0.000 0.788 13 P CB 0.625 32.310 31.700 -0.025 0.000 0.949 14 A N 1.526 124.337 122.820 -0.016 0.000 2.520 14 A HA 0.033 4.348 4.320 -0.008 0.000 0.245 14 A C 0.596 178.168 177.584 -0.021 0.000 1.072 14 A CA -0.128 51.902 52.037 -0.012 0.000 0.761 14 A CB -0.462 18.538 19.000 0.001 0.000 1.004 14 A HN 0.652 nan 8.150 nan 0.000 0.499 15 D N 4.200 124.585 120.400 -0.025 0.000 2.383 15 D HA 0.093 4.728 4.640 -0.008 0.000 0.252 15 D C -1.192 175.093 176.300 -0.025 0.000 1.166 15 D CA -1.307 52.670 54.000 -0.039 0.000 0.879 15 D CB 1.067 41.841 40.800 -0.044 0.000 1.164 15 D HN 0.310 nan 8.370 nan 0.000 0.462 16 P HA -0.162 nan 4.420 nan 0.000 0.220 16 P C 1.313 178.613 177.300 0.001 0.000 1.144 16 P CA 0.817 63.907 63.100 -0.016 0.000 0.800 16 P CB 0.492 32.174 31.700 -0.030 0.000 0.772 17 I N -2.106 118.462 120.570 -0.002 0.000 2.947 17 I HA -0.004 4.161 4.170 -0.008 0.000 0.263 17 I C 2.324 178.455 176.117 0.023 0.000 1.130 17 I CA 0.352 61.663 61.300 0.018 0.000 1.448 17 I CB -1.546 36.476 38.000 0.037 0.000 1.222 17 I HN -0.122 nan 8.210 nan 0.000 0.453 18 L N 1.501 122.733 121.223 0.015 0.000 2.056 18 L HA 0.003 4.339 4.340 -0.008 0.000 0.207 18 L C 2.614 179.497 176.870 0.022 0.000 1.078 18 L CA 1.957 56.807 54.840 0.016 0.000 0.749 18 L CB -1.677 40.386 42.059 0.006 0.000 0.901 18 L HN 0.254 nan 8.230 nan 0.000 0.433 19 G N -0.797 108.016 108.800 0.022 0.000 2.450 19 G HA2 -0.228 3.727 3.960 -0.008 0.000 0.220 19 G HA3 -0.228 3.727 3.960 -0.008 0.000 0.220 19 G C 1.586 176.523 174.900 0.062 0.000 1.130 19 G CA 0.478 45.598 45.100 0.034 0.000 0.760 19 G HN 0.311 nan 8.290 nan 0.000 0.557 20 L N 0.801 122.068 121.223 0.074 0.000 2.201 20 L HA 0.076 4.411 4.340 -0.008 0.000 0.212 20 L C 2.928 179.871 176.870 0.121 0.000 1.105 20 L CA 1.824 56.740 54.840 0.127 0.000 0.775 20 L CB -0.790 41.343 42.059 0.122 0.000 0.913 20 L HN 0.313 nan 8.230 nan 0.000 0.440 21 A N -0.241 122.616 122.820 0.062 0.000 1.902 21 A HA -0.223 4.093 4.320 -0.008 0.000 0.217 21 A C 1.906 179.549 177.584 0.099 0.000 1.181 21 A CA 1.728 53.796 52.037 0.053 0.000 0.623 21 A CB -0.479 18.535 19.000 0.023 0.000 0.818 21 A HN 0.485 nan 8.150 nan 0.000 0.443 22 D N -0.158 120.286 120.400 0.072 0.000 2.097 22 D HA -0.133 4.502 4.640 -0.008 0.000 0.195 22 D C 1.971 178.308 176.300 0.062 0.000 0.989 22 D CA 1.118 55.151 54.000 0.056 0.000 0.827 22 D CB -0.347 40.478 40.800 0.042 0.000 0.966 22 D HN 0.411 nan 8.370 nan 0.000 0.456 23 L N 0.172 121.457 121.223 0.103 0.000 2.043 23 L HA -0.232 4.103 4.340 -0.008 0.000 0.212 23 L C 2.385 179.331 176.870 0.127 0.000 1.075 23 L CA 1.085 56.018 54.840 0.155 0.000 0.752 23 L CB -0.214 41.992 42.059 0.246 0.000 0.891 23 L HN -0.020 nan 8.230 nan 0.000 0.432 24 F N 0.301 120.134 119.950 -0.194 0.000 2.060 24 F HA -0.218 4.305 4.527 -0.007 0.000 0.295 24 F C 2.800 178.422 175.800 -0.297 0.000 1.120 24 F CA 1.799 59.436 58.000 -0.605 0.000 1.205 24 F CB -0.444 38.138 39.000 -0.697 0.000 0.986 24 F HN -0.076 nan 8.300 nan 0.000 0.470 25 R N 0.783 121.170 120.500 -0.190 0.000 2.094 25 R HA -0.187 4.148 4.340 -0.008 0.000 0.239 25 R C 2.029 178.198 176.300 -0.219 0.000 1.137 25 R CA 1.702 57.674 56.100 -0.213 0.000 0.943 25 R CB -0.985 29.306 30.300 -0.015 0.000 0.850 25 R HN 0.373 nan 8.270 nan 0.000 0.433 26 A N 1.137 123.887 122.820 -0.117 0.000 2.248 26 A HA -0.114 4.202 4.320 -0.008 0.000 0.210 26 A C 1.564 179.100 177.584 -0.080 0.000 1.174 26 A CA 1.256 53.247 52.037 -0.076 0.000 0.750 26 A CB -0.425 18.561 19.000 -0.024 0.000 0.780 26 A HN 0.697 nan 8.150 nan 0.000 0.478 27 D N 1.018 121.333 120.400 -0.141 0.000 2.271 27 D HA -0.161 4.474 4.640 -0.008 0.000 0.206 27 D C 0.644 176.886 176.300 -0.097 0.000 0.967 27 D CA 0.888 54.844 54.000 -0.073 0.000 0.867 27 D CB -0.438 40.360 40.800 -0.004 0.000 0.960 27 D HN 0.635 nan 8.370 nan 0.000 0.509 28 E N 0.486 120.585 120.200 -0.167 0.000 2.162 28 E HA -0.316 4.029 4.350 -0.008 0.000 0.209 28 E C -0.261 176.291 176.600 -0.079 0.000 1.328 28 E CA 0.389 56.711 56.400 -0.130 0.000 0.712 28 E CB -2.099 27.546 29.700 -0.091 0.000 1.107 28 E HN 0.276 nan 8.360 nan 0.000 0.347 29 R N 0.921 121.375 120.500 -0.077 0.000 2.404 29 R HA 0.332 4.668 4.340 -0.008 0.000 0.291 29 R C -1.492 174.789 176.300 -0.032 0.000 1.025 29 R CA -1.412 54.671 56.100 -0.028 0.000 0.991 29 R CB 0.729 31.038 30.300 0.014 0.000 1.053 29 R HN -0.125 nan 8.270 nan 0.000 0.479 30 P HA -0.189 nan 4.420 nan 0.000 0.224 30 P C 0.148 177.461 177.300 0.022 0.000 0.880 30 P CA 1.677 64.779 63.100 0.005 0.000 1.070 30 P CB -0.063 31.646 31.700 0.015 0.000 0.652 31 G N -0.393 108.437 108.800 0.050 0.000 3.414 31 G HA2 0.044 4.000 3.960 -0.008 0.000 0.258 31 G HA3 0.044 4.000 3.960 -0.008 0.000 0.258 31 G C -0.139 174.830 174.900 0.114 0.000 1.348 31 G CA -0.331 44.812 45.100 0.072 0.000 1.319 31 G HN 0.436 nan 8.290 nan 0.000 0.555 32 K N 0.063 120.540 120.400 0.129 0.000 2.524 32 K HA 0.230 4.545 4.320 -0.008 0.000 0.279 32 K C -0.572 176.226 176.600 0.329 0.000 0.993 32 K CA 0.211 56.640 56.287 0.236 0.000 1.030 32 K CB 0.875 33.472 32.500 0.162 0.000 0.891 32 K HN 0.080 nan 8.250 nan 0.000 0.488 33 I N 2.074 122.865 120.570 0.368 0.000 2.465 33 I HA 0.141 4.307 4.170 -0.008 0.000 0.291 33 I C -0.634 175.590 176.117 0.178 0.000 1.014 33 I CA -1.065 60.376 61.300 0.235 0.000 1.093 33 I CB 1.866 39.953 38.000 0.145 0.000 1.267 33 I HN 0.677 nan 8.210 nan 0.000 0.431 34 N N 6.682 125.311 118.700 -0.118 0.000 2.511 34 N HA 0.386 5.122 4.740 -0.008 0.000 0.249 34 N C -0.189 175.212 175.510 -0.181 0.000 0.971 34 N CA -0.323 52.507 53.050 -0.367 0.000 0.938 34 N CB 1.120 38.919 38.487 -1.147 0.000 1.131 34 N HN 0.591 nan 8.380 nan 0.000 0.505 35 L N 1.708 122.898 121.223 -0.054 0.000 2.667 35 L HA 0.347 4.683 4.340 -0.008 0.000 0.232 35 L C 1.741 178.619 176.870 0.013 0.000 1.138 35 L CA -0.069 54.753 54.840 -0.031 0.000 0.921 35 L CB 0.467 42.516 42.059 -0.017 0.000 1.180 35 L HN 0.541 nan 8.230 nan 0.000 0.487 36 G N 0.874 109.669 108.800 -0.008 0.000 2.985 36 G HA2 0.111 4.067 3.960 -0.008 0.000 0.209 36 G HA3 0.111 4.067 3.960 -0.008 0.000 0.209 36 G C 0.881 175.792 174.900 0.019 0.000 1.165 36 G CA -0.328 44.788 45.100 0.026 0.000 0.776 36 G HN 0.356 nan 8.290 nan 0.000 0.541 37 I N -2.220 118.343 120.570 -0.012 0.000 2.938 37 I HA 0.556 4.721 4.170 -0.008 0.000 0.285 37 I C 0.983 177.185 176.117 0.143 0.000 1.182 37 I CA -0.212 61.089 61.300 0.002 0.000 1.388 37 I CB 1.284 39.242 38.000 -0.071 0.000 1.390 37 I HN -0.102 nan 8.210 nan 0.000 0.600 38 G N 4.415 113.298 108.800 0.138 0.000 3.899 38 G HA2 0.476 4.431 3.960 -0.008 0.000 0.293 38 G HA3 0.476 4.431 3.960 -0.008 0.000 0.293 38 G C -0.340 174.715 174.900 0.258 0.000 1.054 38 G CA -0.041 45.248 45.100 0.316 0.000 0.846 38 G HN 0.437 nan 8.290 nan 0.000 0.525 39 V N 0.003 119.968 119.914 0.084 0.000 3.007 39 V HA 0.485 4.600 4.120 -0.008 0.000 0.311 39 V C -1.078 175.073 176.094 0.094 0.000 1.120 39 V CA -1.356 60.913 62.300 -0.052 0.000 0.980 39 V CB 2.486 34.090 31.823 -0.366 0.000 1.033 39 V HN 0.334 nan 8.190 nan 0.000 0.429 40 Y N 4.729 125.128 120.300 0.165 0.000 2.397 40 Y HA 0.453 4.998 4.550 -0.008 0.000 0.335 40 Y C 0.071 176.034 175.900 0.104 0.000 1.213 40 Y CA 0.358 58.563 58.100 0.175 0.000 1.391 40 Y CB 0.546 39.207 38.460 0.336 0.000 1.293 40 Y HN 0.489 nan 8.280 nan 0.000 0.557 41 K N 4.384 124.336 120.400 -0.747 0.000 2.464 41 K HA 0.218 4.533 4.320 -0.008 0.000 0.253 41 K C -1.413 174.646 176.600 -0.901 0.000 0.933 41 K CA -0.646 55.321 56.287 -0.535 0.000 0.801 41 K CB 1.461 33.781 32.500 -0.300 0.000 1.271 41 K HN 0.932 nan 8.250 nan 0.000 0.430 42 D N 0.271 120.405 120.400 -0.443 0.000 2.539 42 D HA 0.046 4.682 4.640 -0.008 0.000 0.276 42 D C 0.906 177.119 176.300 -0.145 0.000 1.206 42 D CA -0.272 53.571 54.000 -0.261 0.000 1.081 42 D CB 0.414 41.229 40.800 0.025 0.000 1.142 42 D HN 0.637 nan 8.370 nan 0.000 0.595 43 E N -1.351 118.818 120.200 -0.051 0.000 2.219 43 E HA -0.240 4.105 4.350 -0.008 0.000 0.198 43 E C 1.330 177.915 176.600 -0.026 0.000 0.998 43 E CA 1.889 58.271 56.400 -0.030 0.000 0.818 43 E CB -0.109 29.591 29.700 0.001 0.000 0.741 43 E HN 0.620 nan 8.360 nan 0.000 0.477 44 T N -4.032 110.510 114.554 -0.020 0.000 3.081 44 T HA 0.265 4.610 4.350 -0.008 0.000 0.250 44 T C 1.274 175.964 174.700 -0.017 0.000 1.100 44 T CA 0.528 62.623 62.100 -0.009 0.000 1.038 44 T CB 0.694 69.566 68.868 0.005 0.000 0.962 44 T HN 0.299 nan 8.240 nan 0.000 0.516 45 G N 1.761 110.535 108.800 -0.043 0.000 2.134 45 G HA2 -0.165 3.791 3.960 -0.008 0.000 0.209 45 G HA3 -0.165 3.791 3.960 -0.008 0.000 0.209 45 G C -0.195 174.679 174.900 -0.043 0.000 0.993 45 G CA 0.096 45.167 45.100 -0.048 0.000 0.669 45 G HN 0.966 nan 8.290 nan 0.000 0.519 46 K N -1.141 119.238 120.400 -0.036 0.000 2.395 46 K HA 0.794 5.109 4.320 -0.008 0.000 0.245 46 K C -0.839 175.767 176.600 0.010 0.000 1.017 46 K CA -0.832 55.450 56.287 -0.008 0.000 0.852 46 K CB 1.603 34.114 32.500 0.019 0.000 1.311 46 K HN -0.011 nan 8.250 nan 0.000 0.452 47 T N 2.937 117.522 114.554 0.052 0.000 3.254 47 T HA 0.285 4.630 4.350 -0.008 0.000 0.385 47 T C -2.371 172.428 174.700 0.166 0.000 1.528 47 T CA -1.099 61.081 62.100 0.134 0.000 1.212 47 T CB 0.330 69.260 68.868 0.103 0.000 1.145 47 T HN 0.457 nan 8.240 nan 0.000 0.631 48 P HA 0.333 nan 4.420 nan 0.000 0.274 48 P C -0.502 176.894 177.300 0.161 0.000 1.246 48 P CA -0.695 62.492 63.100 0.144 0.000 0.795 48 P CB 0.573 32.349 31.700 0.127 0.000 1.006 49 V N 2.249 122.239 119.914 0.126 0.000 2.488 49 V HA 0.039 4.154 4.120 -0.008 0.000 0.277 49 V C 0.675 176.835 176.094 0.110 0.000 1.046 49 V CA -0.540 61.831 62.300 0.119 0.000 0.986 49 V CB 0.200 32.082 31.823 0.098 0.000 0.989 49 V HN 0.373 nan 8.190 nan 0.000 0.475 50 L N 4.710 126.003 121.223 0.117 0.000 2.529 50 L HA 0.018 4.354 4.340 -0.008 0.000 0.287 50 L C 1.775 178.699 176.870 0.091 0.000 1.241 50 L CA 1.102 56.007 54.840 0.108 0.000 0.857 50 L CB 0.273 42.413 42.059 0.134 0.000 1.113 50 L HN 0.800 nan 8.230 nan 0.000 0.504 51 T N -0.359 114.240 114.554 0.076 0.000 2.857 51 T HA -0.128 4.217 4.350 -0.008 0.000 0.266 51 T C 1.837 176.577 174.700 0.066 0.000 1.048 51 T CA 1.451 63.588 62.100 0.062 0.000 1.139 51 T CB -0.074 68.822 68.868 0.047 0.000 0.874 51 T HN 0.847 nan 8.240 nan 0.000 0.455 52 S N 1.337 117.088 115.700 0.084 0.000 2.382 52 S HA -0.088 4.378 4.470 -0.008 0.000 0.228 52 S C 2.148 176.791 174.600 0.072 0.000 1.027 52 S CA 0.853 59.105 58.200 0.088 0.000 0.991 52 S CB -0.918 62.369 63.200 0.144 0.000 0.823 52 S HN 0.293 nan 8.310 nan 0.000 0.469 53 V N 1.907 121.874 119.914 0.087 0.000 2.307 53 V HA -0.089 4.027 4.120 -0.008 0.000 0.245 53 V C 2.742 178.865 176.094 0.049 0.000 1.045 53 V CA 2.063 64.400 62.300 0.062 0.000 1.024 53 V CB -0.698 31.177 31.823 0.088 0.000 0.651 53 V HN 0.365 nan 8.190 nan 0.000 0.449 54 K N 0.191 120.628 120.400 0.062 0.000 2.147 54 K HA -0.149 4.166 4.320 -0.008 0.000 0.205 54 K C 2.096 178.732 176.600 0.059 0.000 1.049 54 K CA 1.373 57.697 56.287 0.062 0.000 0.936 54 K CB -0.166 32.371 32.500 0.061 0.000 0.722 54 K HN 0.403 nan 8.250 nan 0.000 0.446 55 K N -0.810 119.623 120.400 0.054 0.000 2.103 55 K HA -0.015 4.300 4.320 -0.008 0.000 0.204 55 K C 2.032 178.672 176.600 0.066 0.000 1.052 55 K CA 1.102 57.422 56.287 0.055 0.000 0.945 55 K CB -0.025 32.498 32.500 0.039 0.000 0.722 55 K HN 0.129 nan 8.250 nan 0.000 0.443 56 A N 1.643 124.485 122.820 0.037 0.000 1.968 56 A HA -0.132 4.183 4.320 -0.008 0.000 0.217 56 A C 1.754 179.386 177.584 0.080 0.000 1.169 56 A CA 1.087 53.140 52.037 0.028 0.000 0.638 56 A CB -0.198 18.774 19.000 -0.047 0.000 0.812 56 A HN 0.254 nan 8.150 nan 0.000 0.446 57 E N -0.773 119.460 120.200 0.055 0.000 2.204 57 E HA -0.213 4.133 4.350 -0.008 0.000 0.194 57 E C 2.106 178.770 176.600 0.106 0.000 0.989 57 E CA 1.147 57.599 56.400 0.087 0.000 0.824 57 E CB -0.052 29.723 29.700 0.126 0.000 0.756 57 E HN 0.674 nan 8.360 nan 0.000 0.477 58 Q N 0.409 120.269 119.800 0.100 0.000 2.083 58 Q HA -0.199 4.136 4.340 -0.008 0.000 0.198 58 Q C 1.817 177.865 176.000 0.081 0.000 0.969 58 Q CA 1.379 57.230 55.803 0.080 0.000 0.838 58 Q CB -0.499 28.285 28.738 0.076 0.000 0.900 58 Q HN 0.390 nan 8.270 nan 0.000 0.436 59 Y N 0.385 120.686 120.300 0.001 0.000 2.081 59 Y HA -0.242 4.304 4.550 -0.007 0.000 0.280 59 Y C 1.716 177.612 175.900 -0.006 0.000 1.163 59 Y CA 2.139 60.235 58.100 -0.006 0.000 1.135 59 Y CB -0.310 38.141 38.460 -0.015 0.000 0.970 59 Y HN 0.168 nan 8.280 nan 0.000 0.498 60 L N -0.451 120.790 121.223 0.030 0.000 2.046 60 L HA -0.258 4.077 4.340 -0.008 0.000 0.208 60 L C 2.633 179.460 176.870 -0.070 0.000 1.077 60 L CA 1.181 55.996 54.840 -0.041 0.000 0.747 60 L CB -0.751 41.342 42.059 0.056 0.000 0.896 60 L HN 0.354 nan 8.230 nan 0.000 0.432 61 L N -0.035 121.175 121.223 -0.021 0.000 2.043 61 L HA -0.268 4.067 4.340 -0.008 0.000 0.212 61 L C 2.454 179.281 176.870 -0.072 0.000 1.075 61 L CA 1.761 56.585 54.840 -0.027 0.000 0.752 61 L CB -0.182 41.875 42.059 -0.004 0.000 0.891 61 L HN 0.388 nan 8.230 nan 0.000 0.432 62 E N -0.880 119.251 120.200 -0.115 0.000 2.230 62 E HA -0.131 4.214 4.350 -0.008 0.000 0.192 62 E C 1.359 177.849 176.600 -0.183 0.000 0.987 62 E CA 0.952 57.272 56.400 -0.133 0.000 0.841 62 E CB 0.136 29.756 29.700 -0.133 0.000 0.783 62 E HN 0.555 nan 8.360 nan 0.000 0.481 63 N N -0.163 118.371 118.700 -0.276 0.000 2.294 63 N HA 0.039 4.774 4.740 -0.008 0.000 0.186 63 N C 0.059 175.474 175.510 -0.158 0.000 1.107 63 N CA -0.025 52.863 53.050 -0.269 0.000 0.884 63 N CB 0.685 38.867 38.487 -0.507 0.000 1.030 63 N HN 0.019 nan 8.380 nan 0.000 0.482 67 T N 0.492 115.025 114.554 -0.036 0.000 2.840 67 T HA 0.526 4.871 4.350 -0.008 0.000 0.317 67 T C -1.564 173.108 174.700 -0.046 0.000 1.401 67 T CA -0.648 61.428 62.100 -0.040 0.000 1.028 67 T CB 1.947 70.796 68.868 -0.032 0.000 1.317 67 T HN 0.058 nan 8.240 nan 0.000 0.495 68 K N 2.379 122.739 120.400 -0.067 0.000 2.726 68 K HA 0.215 4.531 4.320 -0.008 0.000 0.209 68 K C 0.136 176.656 176.600 -0.133 0.000 1.082 68 K CA -0.539 55.697 56.287 -0.085 0.000 1.081 68 K CB 0.178 32.621 32.500 -0.095 0.000 0.830 68 K HN 0.367 nan 8.250 nan 0.000 0.470 69 N N 0.964 119.604 118.700 -0.101 0.000 2.492 69 N HA -0.056 4.679 4.740 -0.008 0.000 0.260 69 N C -0.517 174.967 175.510 -0.043 0.000 1.215 69 N CA 0.154 53.141 53.050 -0.106 0.000 0.923 69 N CB 0.267 38.743 38.487 -0.018 0.000 1.092 69 N HN -0.038 nan 8.380 nan 0.000 0.448 70 Y N 1.477 121.777 120.300 -0.000 0.000 2.903 70 Y HA -0.070 4.475 4.550 -0.008 0.000 0.338 70 Y C 0.961 176.863 175.900 0.004 0.000 1.265 70 Y CA 0.400 58.502 58.100 0.003 0.000 1.532 70 Y CB 0.147 38.610 38.460 0.004 0.000 1.293 70 Y HN 0.275 nan 8.280 nan 0.000 0.609 71 L N 2.374 123.717 121.223 0.200 0.000 2.466 71 L HA 0.335 4.670 4.340 -0.008 0.000 0.257 71 L C 1.236 178.165 176.870 0.097 0.000 1.189 71 L CA -0.449 54.457 54.840 0.111 0.000 0.813 71 L CB 0.285 42.388 42.059 0.073 0.000 1.118 71 L HN 0.835 nan 8.230 nan 0.000 0.471 72 G N 0.485 109.324 108.800 0.066 0.000 2.664 72 G HA2 0.169 4.124 3.960 -0.008 0.000 0.242 72 G HA3 0.169 4.124 3.960 -0.008 0.000 0.242 72 G C 0.940 175.859 174.900 0.032 0.000 1.225 72 G CA -0.450 44.675 45.100 0.042 0.000 0.849 72 G HN 0.691 nan 8.290 nan 0.000 0.581 73 I N 0.295 120.859 120.570 -0.009 0.000 2.423 73 I HA -0.156 4.010 4.170 -0.008 0.000 0.254 73 I C 1.963 178.087 176.117 0.010 0.000 1.151 73 I CA 1.569 62.845 61.300 -0.040 0.000 1.421 73 I CB -0.005 37.930 38.000 -0.108 0.000 1.079 73 I HN 0.613 nan 8.210 nan 0.000 0.431 74 D N -0.011 120.425 120.400 0.060 0.000 2.349 74 D HA 0.180 4.816 4.640 -0.008 0.000 0.214 74 D C 1.051 177.452 176.300 0.167 0.000 1.063 74 D CA 0.752 54.845 54.000 0.155 0.000 0.847 74 D CB 0.143 41.118 40.800 0.292 0.000 0.933 74 D HN 0.340 nan 8.370 nan 0.000 0.513 75 G N 0.940 109.805 108.800 0.109 0.000 2.508 75 G HA2 -0.213 3.743 3.960 -0.008 0.000 0.220 75 G HA3 -0.213 3.743 3.960 -0.008 0.000 0.220 75 G C -0.611 174.333 174.900 0.073 0.000 1.287 75 G CA -0.332 44.808 45.100 0.067 0.000 0.916 75 G HN 0.272 nan 8.290 nan 0.000 0.574 76 I N 3.044 123.644 120.570 0.050 0.000 2.396 76 I HA 0.230 4.395 4.170 -0.008 0.000 0.289 76 I C -0.947 175.254 176.117 0.140 0.000 1.056 76 I CA -1.670 59.673 61.300 0.072 0.000 1.365 76 I CB 1.798 39.814 38.000 0.027 0.000 1.407 76 I HN 0.297 nan 8.210 nan 0.000 0.509 77 P HA -0.206 nan 4.420 nan 0.000 0.215 77 P C 0.885 178.223 177.300 0.063 0.000 1.157 77 P CA 1.459 64.606 63.100 0.079 0.000 0.874 77 P CB 0.212 31.943 31.700 0.052 0.000 0.790 78 E N -1.843 118.390 120.200 0.055 0.000 2.285 78 E HA -0.097 4.248 4.350 -0.008 0.000 0.194 78 E C 1.684 178.288 176.600 0.007 0.000 0.997 78 E CA 0.412 56.822 56.400 0.016 0.000 0.845 78 E CB -1.121 28.581 29.700 0.002 0.000 0.782 78 E HN 0.232 nan 8.360 nan 0.000 0.491 79 F N 1.397 121.299 119.950 -0.080 0.000 2.095 79 F HA -0.106 4.417 4.527 -0.007 0.000 0.298 79 F C 2.186 177.949 175.800 -0.061 0.000 1.104 79 F CA 1.993 59.927 58.000 -0.110 0.000 1.232 79 F CB -0.676 38.260 39.000 -0.107 0.000 0.987 79 F HN 0.074 nan 8.300 nan 0.000 0.475 80 G N 0.106 108.903 108.800 -0.005 0.000 2.418 80 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.217 80 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.217 80 G C 1.738 176.565 174.900 -0.122 0.000 1.158 80 G CA 0.755 45.810 45.100 -0.075 0.000 0.771 80 G HN 0.375 nan 8.290 nan 0.000 0.545 81 R N -0.341 120.110 120.500 -0.082 0.000 2.081 81 R HA -0.048 4.287 4.340 -0.008 0.000 0.235 81 R C 2.609 178.846 176.300 -0.106 0.000 1.131 81 R CA 1.406 57.463 56.100 -0.072 0.000 0.960 81 R CB -0.897 29.375 30.300 -0.047 0.000 0.856 81 R HN 0.358 nan 8.270 nan 0.000 0.436 82 C N 0.196 119.405 119.300 -0.152 0.000 2.435 82 C HA -0.072 4.383 4.460 -0.008 0.000 0.279 82 C C 3.044 177.911 174.990 -0.205 0.000 1.321 82 C CA 1.384 60.301 59.018 -0.170 0.000 1.752 82 C CB -0.890 26.724 27.740 -0.210 0.000 1.959 82 C HN 0.666 nan 8.230 nan 0.000 0.500 83 T N -1.345 113.029 114.554 -0.300 0.000 3.043 83 T HA -0.099 4.247 4.350 -0.008 0.000 0.263 83 T C 1.624 176.167 174.700 -0.262 0.000 1.094 83 T CA 1.132 63.070 62.100 -0.270 0.000 1.127 83 T CB -0.286 68.378 68.868 -0.341 0.000 0.905 83 T HN 0.631 nan 8.240 nan 0.000 0.490 84 Q N 0.577 120.263 119.800 -0.190 0.000 2.079 84 Q HA -0.065 4.270 4.340 -0.008 0.000 0.200 84 Q C 2.418 178.362 176.000 -0.093 0.000 0.974 84 Q CA 1.783 57.517 55.803 -0.115 0.000 0.840 84 Q CB -0.070 28.684 28.738 0.026 0.000 0.898 84 Q HN 0.702 nan 8.270 nan 0.000 0.430 85 E N 0.245 120.403 120.200 -0.070 0.000 2.110 85 E HA -0.199 4.147 4.350 -0.008 0.000 0.193 85 E C 1.881 178.427 176.600 -0.090 0.000 0.988 85 E CA 0.679 57.052 56.400 -0.046 0.000 0.804 85 E CB -0.015 29.664 29.700 -0.035 0.000 0.745 85 E HN 0.145 nan 8.360 nan 0.000 0.458 86 L N 0.537 121.681 121.223 -0.132 0.000 2.056 86 L HA -0.158 4.178 4.340 -0.008 0.000 0.207 86 L C 1.976 178.680 176.870 -0.276 0.000 1.078 86 L CA 1.369 56.129 54.840 -0.133 0.000 0.749 86 L CB -0.276 41.737 42.059 -0.075 0.000 0.901 86 L HN 0.109 nan 8.230 nan 0.000 0.433 87 L N -1.805 119.136 121.223 -0.470 0.000 2.023 87 L HA -0.089 4.246 4.340 -0.008 0.000 0.205 87 L C 1.961 178.445 176.870 -0.644 0.000 1.073 87 L CA 1.788 56.161 54.840 -0.778 0.000 0.745 87 L CB -0.985 40.359 42.059 -1.191 0.000 0.900 87 L HN 0.158 nan 8.230 nan 0.000 0.435 88 F N -0.654 119.199 119.950 -0.162 0.000 2.695 88 F HA 0.538 5.060 4.527 -0.008 0.000 0.303 88 F C 1.272 177.021 175.800 -0.086 0.000 1.091 88 F CA -0.106 57.822 58.000 -0.121 0.000 1.300 88 F CB -0.625 38.314 39.000 -0.101 0.000 1.071 88 F HN 0.096 nan 8.300 nan 0.000 0.578 89 G N 0.800 109.626 108.800 0.044 0.000 2.721 89 G HA2 -0.252 3.704 3.960 -0.008 0.000 0.686 89 G HA3 -0.252 3.704 3.960 -0.008 0.000 0.686 89 G C 0.531 175.451 174.900 0.034 0.000 1.236 89 G CA -0.249 44.867 45.100 0.027 0.000 0.786 89 G HN 0.227 nan 8.290 nan 0.000 0.616 90 K N 0.444 120.852 120.400 0.014 0.000 2.113 90 K HA -0.068 4.247 4.320 -0.008 0.000 0.208 90 K C 2.293 178.900 176.600 0.011 0.000 1.047 90 K CA 2.139 58.431 56.287 0.010 0.000 0.928 90 K CB -0.292 32.210 32.500 0.003 0.000 0.716 90 K HN 0.903 nan 8.250 nan 0.000 0.446 91 G N 0.071 108.877 108.800 0.011 0.000 3.523 91 G HA2 0.023 3.978 3.960 -0.008 0.000 0.270 91 G HA3 0.023 3.978 3.960 -0.008 0.000 0.270 91 G C -0.306 174.596 174.900 0.003 0.000 1.134 91 G CA -0.347 44.756 45.100 0.005 0.000 0.825 91 G HN 0.141 nan 8.290 nan 0.000 0.534 92 S N 0.159 115.867 115.700 0.013 0.000 2.552 92 S HA 0.334 4.800 4.470 -0.008 0.000 0.289 92 S C 1.894 176.472 174.600 -0.036 0.000 1.304 92 S CA 0.221 58.419 58.200 -0.004 0.000 1.063 92 S CB 0.868 64.084 63.200 0.026 0.000 0.848 92 S HN 0.517 nan 8.310 nan 0.000 0.499 93 A N 5.075 127.864 122.820 -0.052 0.000 1.972 93 A HA -0.049 4.267 4.320 -0.008 0.000 0.219 93 A C 1.895 179.425 177.584 -0.089 0.000 1.169 93 A CA 1.273 53.275 52.037 -0.059 0.000 0.635 93 A CB -0.558 18.409 19.000 -0.055 0.000 0.810 93 A HN 0.789 nan 8.150 nan 0.000 0.446 94 L N -0.466 120.665 121.223 -0.153 0.000 2.131 94 L HA -0.134 4.201 4.340 -0.008 0.000 0.210 94 L C 2.268 179.050 176.870 -0.145 0.000 1.092 94 L CA 1.410 56.118 54.840 -0.221 0.000 0.759 94 L CB -0.377 41.382 42.059 -0.499 0.000 0.903 94 L HN 0.412 nan 8.230 nan 0.000 0.435 95 I N -1.203 119.315 120.570 -0.087 0.000 2.400 95 I HA -0.174 3.991 4.170 -0.008 0.000 0.248 95 I C 1.822 177.918 176.117 -0.035 0.000 1.109 95 I CA 0.946 62.224 61.300 -0.036 0.000 1.425 95 I CB -0.288 37.715 38.000 0.006 0.000 1.094 95 I HN 0.304 nan 8.210 nan 0.000 0.425 96 N N 0.810 119.489 118.700 -0.034 0.000 2.244 96 N HA -0.150 4.585 4.740 -0.008 0.000 0.183 96 N C 0.656 176.148 175.510 -0.029 0.000 1.016 96 N CA 0.918 53.952 53.050 -0.027 0.000 0.866 96 N CB 0.063 38.537 38.487 -0.023 0.000 0.980 96 N HN 0.241 nan 8.380 nan 0.000 0.430 97 D N 0.641 121.017 120.400 -0.039 0.000 2.340 97 D HA -0.003 4.632 4.640 -0.008 0.000 0.220 97 D C 0.186 176.463 176.300 -0.038 0.000 1.039 97 D CA 0.304 54.282 54.000 -0.036 0.000 0.866 97 D CB 0.107 40.882 40.800 -0.041 0.000 0.913 97 D HN -0.037 nan 8.370 nan 0.000 0.523 98 K N 0.980 121.354 120.400 -0.043 0.000 3.077 98 K HA -0.235 4.081 4.320 -0.008 0.000 0.264 98 K C 0.179 176.748 176.600 -0.053 0.000 1.008 98 K CA 0.229 56.489 56.287 -0.045 0.000 0.740 98 K CB -1.092 31.389 32.500 -0.031 0.000 1.273 98 K HN 0.335 nan 8.250 nan 0.000 0.477 99 R N -1.083 119.375 120.500 -0.069 0.000 2.334 99 R HA 0.158 4.493 4.340 -0.008 0.000 0.216 99 R C 0.737 176.988 176.300 -0.081 0.000 0.905 99 R CA 0.738 56.797 56.100 -0.069 0.000 1.064 99 R CB 0.655 30.905 30.300 -0.083 0.000 1.046 99 R HN 0.278 nan 8.270 nan 0.000 0.508 100 A N 1.461 124.225 122.820 -0.093 0.000 2.365 100 A HA 0.680 4.995 4.320 -0.008 0.000 0.318 100 A C -0.684 176.812 177.584 -0.148 0.000 1.091 100 A CA -0.782 51.206 52.037 -0.082 0.000 0.763 100 A CB 1.379 20.373 19.000 -0.011 0.000 1.248 100 A HN -0.028 nan 8.150 nan 0.000 0.442 101 R N 1.113 121.464 120.500 -0.247 0.000 2.575 101 R HA 0.623 4.958 4.340 -0.008 0.000 0.293 101 R C -1.312 174.681 176.300 -0.512 0.000 0.983 101 R CA -0.370 55.392 56.100 -0.565 0.000 0.887 101 R CB 1.726 31.343 30.300 -1.139 0.000 1.184 101 R HN 0.706 nan 8.270 nan 0.000 0.445 102 T N 1.384 115.721 114.554 -0.363 0.000 2.792 102 T HA 0.643 4.988 4.350 -0.008 0.000 0.280 102 T C -0.466 174.319 174.700 0.143 0.000 0.990 102 T CA -0.545 61.512 62.100 -0.072 0.000 0.960 102 T CB 1.772 70.621 68.868 -0.032 0.000 0.939 102 T HN 0.594 nan 8.240 nan 0.000 0.439 103 A N 3.075 126.101 122.820 0.344 0.000 2.317 103 A HA 0.609 4.925 4.320 -0.008 0.000 0.327 103 A C 0.048 177.814 177.584 0.302 0.000 1.178 103 A CA -0.747 51.530 52.037 0.400 0.000 0.817 103 A CB 0.834 20.051 19.000 0.362 0.000 1.189 103 A HN 0.787 nan 8.150 nan 0.000 0.489 104 Q N 1.301 121.270 119.800 0.282 0.000 2.314 104 Q HA 0.448 4.784 4.340 -0.008 0.000 0.258 104 Q C -0.066 176.015 176.000 0.136 0.000 0.954 104 Q CA 0.273 56.203 55.803 0.212 0.000 0.890 104 Q CB 0.549 29.276 28.738 -0.019 0.000 1.210 104 Q HN 0.855 nan 8.270 nan 0.000 0.410 105 T N 0.394 114.999 114.554 0.085 0.000 2.887 105 T HA 0.576 4.922 4.350 -0.008 0.000 0.292 105 T C -2.724 171.893 174.700 -0.138 0.000 1.087 105 T CA -2.058 60.060 62.100 0.030 0.000 1.009 105 T CB 1.721 70.652 68.868 0.104 0.000 1.203 105 T HN 0.470 nan 8.240 nan 0.000 0.518 106 P HA 0.409 nan 4.420 nan 0.000 0.252 106 P C 0.725 177.946 177.300 -0.132 0.000 1.727 106 P CA 0.748 63.686 63.100 -0.269 0.000 1.134 106 P CB -0.497 30.952 31.700 -0.418 0.000 1.876 107 G N 2.619 111.378 108.800 -0.069 0.000 2.795 107 G HA2 -0.118 3.837 3.960 -0.008 0.000 0.664 107 G HA3 -0.118 3.837 3.960 -0.008 0.000 0.664 107 G C 0.902 175.799 174.900 -0.004 0.000 1.381 107 G CA -0.504 44.581 45.100 -0.026 0.000 0.853 107 G HN 0.431 nan 8.290 nan 0.000 0.545 108 G N -1.202 107.588 108.800 -0.016 0.000 2.422 108 G HA2 0.051 4.006 3.960 -0.008 0.000 0.218 108 G HA3 0.051 4.006 3.960 -0.008 0.000 0.218 108 G C 1.902 176.821 174.900 0.031 0.000 1.146 108 G CA 2.398 47.488 45.100 -0.017 0.000 0.769 108 G HN 1.403 nan 8.290 nan 0.000 0.547 109 T N 1.024 115.615 114.554 0.061 0.000 2.759 109 T HA -0.067 4.279 4.350 -0.008 0.000 0.269 109 T C 2.465 177.201 174.700 0.060 0.000 1.042 109 T CA 1.420 63.596 62.100 0.126 0.000 1.140 109 T CB -0.482 68.485 68.868 0.164 0.000 0.864 109 T HN 0.350 nan 8.240 nan 0.000 0.455 110 G N 0.975 109.792 108.800 0.029 0.000 2.408 110 G HA2 0.036 3.991 3.960 -0.008 0.000 0.217 110 G HA3 0.036 3.991 3.960 -0.008 0.000 0.217 110 G C 1.821 176.767 174.900 0.077 0.000 1.150 110 G CA 0.741 45.855 45.100 0.024 0.000 0.776 110 G HN 0.584 nan 8.290 nan 0.000 0.542 111 A N 0.233 123.098 122.820 0.075 0.000 1.930 111 A HA 0.114 4.429 4.320 -0.008 0.000 0.217 111 A C 2.307 179.960 177.584 0.115 0.000 1.175 111 A CA 1.252 53.352 52.037 0.107 0.000 0.627 111 A CB -0.332 18.725 19.000 0.095 0.000 0.815 111 A HN 0.312 nan 8.150 nan 0.000 0.443 112 L N -0.523 120.755 121.223 0.093 0.000 2.072 112 L HA -0.039 4.296 4.340 -0.008 0.000 0.205 112 L C 2.458 179.326 176.870 -0.004 0.000 1.079 112 L CA 2.071 56.953 54.840 0.070 0.000 0.752 112 L CB -0.890 41.206 42.059 0.062 0.000 0.906 112 L HN 0.466 nan 8.230 nan 0.000 0.436 113 R N -0.809 119.685 120.500 -0.009 0.000 2.066 113 R HA -0.101 4.234 4.340 -0.008 0.000 0.232 113 R C 2.168 178.517 176.300 0.082 0.000 1.131 113 R CA 1.823 57.921 56.100 -0.003 0.000 0.955 113 R CB -1.007 29.300 30.300 0.013 0.000 0.851 113 R HN 0.168 nan 8.270 nan 0.000 0.432 114 V N 1.022 121.012 119.914 0.126 0.000 2.324 114 V HA -0.274 3.841 4.120 -0.008 0.000 0.250 114 V C 2.330 178.537 176.094 0.189 0.000 1.060 114 V CA 2.083 64.473 62.300 0.150 0.000 1.042 114 V CB -0.932 30.988 31.823 0.163 0.000 0.650 114 V HN 0.583 nan 8.190 nan 0.000 0.450 115 A N -0.437 122.502 122.820 0.199 0.000 1.898 115 A HA -0.066 4.249 4.320 -0.008 0.000 0.216 115 A C 2.399 180.188 177.584 0.342 0.000 1.181 115 A CA 1.965 54.167 52.037 0.276 0.000 0.620 115 A CB -0.685 18.477 19.000 0.270 0.000 0.819 115 A HN 0.577 nan 8.150 nan 0.000 0.442 116 A N -0.140 122.846 122.820 0.277 0.000 1.898 116 A HA -0.137 4.178 4.320 -0.008 0.000 0.216 116 A C 1.771 179.477 177.584 0.202 0.000 1.181 116 A CA 1.767 53.974 52.037 0.282 0.000 0.620 116 A CB -0.483 18.630 19.000 0.189 0.000 0.819 116 A HN 0.431 nan 8.150 nan 0.000 0.442 117 D N -1.185 119.315 120.400 0.166 0.000 2.178 117 D HA -0.089 4.546 4.640 -0.008 0.000 0.202 117 D C 1.581 177.970 176.300 0.149 0.000 0.974 117 D CA 1.040 55.115 54.000 0.126 0.000 0.841 117 D CB -0.353 40.507 40.800 0.099 0.000 0.953 117 D HN 0.491 nan 8.370 nan 0.000 0.478 118 F N 1.331 121.321 119.950 0.068 0.000 2.113 118 F HA -0.093 4.429 4.527 -0.007 0.000 0.297 118 F C 2.041 177.888 175.800 0.078 0.000 1.103 118 F CA 1.095 59.134 58.000 0.065 0.000 1.248 118 F CB -0.298 38.750 39.000 0.080 0.000 0.999 118 F HN -0.142 nan 8.300 nan 0.000 0.475 119 L N 0.098 121.338 121.223 0.028 0.000 2.027 119 L HA -0.158 4.178 4.340 -0.008 0.000 0.206 119 L C 2.871 179.694 176.870 -0.078 0.000 1.074 119 L CA 1.214 56.019 54.840 -0.059 0.000 0.745 119 L CB -1.238 40.910 42.059 0.148 0.000 0.898 119 L HN 0.270 nan 8.230 nan 0.000 0.433 120 A N -0.107 122.715 122.820 0.004 0.000 1.940 120 A HA -0.181 4.135 4.320 -0.008 0.000 0.219 120 A C 2.190 179.749 177.584 -0.043 0.000 1.176 120 A CA 1.551 53.588 52.037 -0.001 0.000 0.631 120 A CB -0.214 18.808 19.000 0.036 0.000 0.814 120 A HN 0.250 nan 8.150 nan 0.000 0.446 121 K N -0.367 119.990 120.400 -0.072 0.000 2.356 121 K HA 0.113 4.428 4.320 -0.008 0.000 0.195 121 K C 0.372 176.896 176.600 -0.125 0.000 1.037 121 K CA 0.464 56.708 56.287 -0.073 0.000 1.014 121 K CB -0.062 32.412 32.500 -0.044 0.000 0.815 121 K HN 0.505 nan 8.250 nan 0.000 0.507 122 N N 0.413 118.966 118.700 -0.245 0.000 2.197 122 N HA 0.066 4.801 4.740 -0.008 0.000 0.228 122 N C -0.474 174.897 175.510 -0.232 0.000 1.212 122 N CA 0.137 53.021 53.050 -0.277 0.000 0.883 122 N CB 1.579 39.771 38.487 -0.492 0.000 1.107 122 N HN -0.057 nan 8.380 nan 0.000 0.519 123 T N -0.818 113.637 114.554 -0.166 0.000 2.821 123 T HA 0.107 4.452 4.350 -0.008 0.000 0.306 123 T C 0.668 175.344 174.700 -0.039 0.000 1.313 123 T CA -0.435 61.607 62.100 -0.096 0.000 1.012 123 T CB 1.587 70.376 68.868 -0.132 0.000 1.298 123 T HN 0.014 nan 8.240 nan 0.000 0.502 124 S N 0.087 115.785 115.700 -0.004 0.000 2.603 124 S HA 0.134 4.600 4.470 -0.008 0.000 0.220 124 S C 0.752 175.369 174.600 0.028 0.000 0.967 124 S CA -0.254 57.955 58.200 0.015 0.000 0.920 124 S CB -0.339 62.878 63.200 0.028 0.000 0.773 124 S HN 0.459 nan 8.310 nan 0.000 0.529 125 V N 2.788 122.720 119.914 0.029 0.000 2.585 125 V HA 0.258 4.374 4.120 -0.008 0.000 0.296 125 V C 0.440 176.549 176.094 0.026 0.000 1.035 125 V CA 0.284 62.609 62.300 0.041 0.000 1.084 125 V CB 0.762 32.615 31.823 0.049 0.000 0.953 125 V HN 0.432 nan 8.190 nan 0.000 0.483 134 W N 5.552 126.680 121.300 -0.286 0.000 2.361 134 W HA 0.734 5.389 4.660 -0.008 0.000 0.309 134 W C 0.117 176.554 176.519 -0.137 0.000 1.122 134 W CA -0.081 57.165 57.345 -0.166 0.000 1.208 134 W CB 1.858 31.208 29.460 -0.182 0.000 1.246 134 W HN 0.785 nan 8.180 nan 0.000 0.490 135 V N 1.309 121.182 119.914 -0.069 0.000 2.864 135 V HA 0.734 4.850 4.120 -0.008 0.000 0.314 135 V C 0.217 175.951 176.094 -0.600 0.000 1.073 135 V CA -1.184 60.982 62.300 -0.223 0.000 0.956 135 V CB 1.234 32.952 31.823 -0.175 0.000 1.023 135 V HN 0.546 nan 8.190 nan 0.000 0.435 136 S N 2.684 117.866 115.700 -0.864 0.000 2.576 136 S HA 0.234 4.700 4.470 -0.008 0.000 0.272 136 S C 0.035 174.382 174.600 -0.423 0.000 1.352 136 S CA -0.224 57.330 58.200 -1.077 0.000 1.021 136 S CB 0.354 63.067 63.200 -0.811 0.000 0.887 136 S HN 1.078 nan 8.310 nan 0.000 0.542 137 N N 2.737 121.292 118.700 -0.242 0.000 2.476 137 N HA 0.466 5.202 4.740 -0.008 0.000 0.257 137 N C -2.628 172.959 175.510 0.128 0.000 0.970 137 N CA -1.921 51.119 53.050 -0.017 0.000 0.938 137 N CB 1.380 39.889 38.487 0.037 0.000 1.144 137 N HN 0.484 nan 8.380 nan 0.000 0.500 138 P HA 0.317 nan 4.420 nan 0.000 0.279 138 P C -0.655 176.659 177.300 0.024 0.000 1.276 138 P CA -0.389 62.764 63.100 0.089 0.000 0.801 138 P CB 1.505 33.309 31.700 0.173 0.000 1.127 139 S N -1.526 114.195 115.700 0.035 0.000 2.671 139 S HA 0.426 4.891 4.470 -0.008 0.000 0.277 139 S C -1.820 172.874 174.600 0.157 0.000 1.165 139 S CA -0.664 57.598 58.200 0.104 0.000 0.822 139 S CB 0.234 63.589 63.200 0.259 0.000 1.150 139 S HN 0.467 nan 8.310 nan 0.000 0.479 140 W N 4.708 126.003 121.300 -0.008 0.000 2.397 140 W HA 0.315 4.971 4.660 -0.006 0.000 0.327 140 W C -1.823 174.617 176.519 -0.131 0.000 1.421 140 W CA -1.682 55.557 57.345 -0.177 0.000 1.288 140 W CB 0.411 29.647 29.460 -0.374 0.000 1.312 140 W HN 0.491 nan 8.180 nan 0.000 0.559 141 P HA -0.245 nan 4.420 nan 0.000 0.222 141 P C 0.986 177.948 177.300 -0.563 0.000 1.147 141 P CA 1.699 64.601 63.100 -0.330 0.000 0.790 141 P CB 0.236 31.804 31.700 -0.220 0.000 0.780 142 N N -0.784 117.191 118.700 -1.208 0.000 2.521 142 N HA -0.107 4.628 4.740 -0.008 0.000 0.188 142 N C 1.599 176.625 175.510 -0.807 0.000 1.146 142 N CA 0.414 52.794 53.050 -1.117 0.000 0.893 142 N CB -0.775 36.794 38.487 -1.531 0.000 0.975 142 N HN 0.261 nan 8.380 nan 0.000 0.451 143 H N -0.380 118.377 119.070 -0.522 0.000 2.321 143 H HA -0.072 4.479 4.556 -0.008 0.000 0.300 143 H C 1.915 177.230 175.328 -0.023 0.000 1.087 143 H CA 1.351 57.329 56.048 -0.116 0.000 1.319 143 H CB 0.201 30.035 29.762 0.121 0.000 1.379 143 H HN 0.152 nan 8.280 nan 0.000 0.501 144 K N 0.429 120.882 120.400 0.089 0.000 2.103 144 K HA -0.139 4.177 4.320 -0.008 0.000 0.207 144 K C 2.170 178.766 176.600 -0.008 0.000 1.048 144 K CA 1.646 57.971 56.287 0.063 0.000 0.930 144 K CB 0.092 32.584 32.500 -0.013 0.000 0.716 144 K HN 0.159 nan 8.250 nan 0.000 0.444 145 S N 0.378 116.008 115.700 -0.117 0.000 2.406 145 S HA -0.102 4.363 4.470 -0.008 0.000 0.228 145 S C 1.981 176.489 174.600 -0.153 0.000 1.020 145 S CA 1.151 59.271 58.200 -0.134 0.000 0.965 145 S CB -0.106 62.985 63.200 -0.182 0.000 0.798 145 S HN 0.390 nan 8.310 nan 0.000 0.488 146 V N -0.742 119.021 119.914 -0.252 0.000 2.323 146 V HA -0.027 4.088 4.120 -0.008 0.000 0.244 146 V C 1.877 177.786 176.094 -0.309 0.000 1.041 146 V CA 1.349 63.463 62.300 -0.310 0.000 1.025 146 V CB -1.308 30.265 31.823 -0.418 0.000 0.656 146 V HN 0.307 nan 8.190 nan 0.000 0.451 147 F N 1.839 121.789 119.950 0.001 0.000 2.171 147 F HA -0.019 4.503 4.527 -0.008 0.000 0.300 147 F C 2.433 178.220 175.800 -0.021 0.000 1.090 147 F CA 1.792 59.789 58.000 -0.005 0.000 1.293 147 F CB -1.169 37.816 39.000 -0.025 0.000 1.013 147 F HN 0.208 nan 8.300 nan 0.000 0.486 148 N N -0.194 118.567 118.700 0.102 0.000 2.188 148 N HA -0.134 4.601 4.740 -0.008 0.000 0.184 148 N C 2.014 177.535 175.510 0.017 0.000 1.018 148 N CA 1.348 54.423 53.050 0.043 0.000 0.858 148 N CB -0.670 37.820 38.487 0.005 0.000 0.989 148 N HN 0.079 nan 8.380 nan 0.000 0.426 149 S N 0.279 115.973 115.700 -0.009 0.000 2.400 149 S HA -0.066 4.400 4.470 -0.008 0.000 0.232 149 S C 1.734 176.338 174.600 0.007 0.000 1.025 149 S CA 1.095 59.287 58.200 -0.013 0.000 0.993 149 S CB -0.168 63.011 63.200 -0.036 0.000 0.808 149 S HN 0.513 nan 8.310 nan 0.000 0.478 150 A N 0.037 122.873 122.820 0.027 0.000 2.251 150 A HA 0.493 4.809 4.320 -0.008 0.000 0.209 150 A C 1.453 179.068 177.584 0.051 0.000 1.187 150 A CA 0.700 52.766 52.037 0.049 0.000 0.823 150 A CB -0.603 18.449 19.000 0.087 0.000 0.846 150 A HN 0.895 nan 8.150 nan 0.000 0.486 151 G N -1.556 107.270 108.800 0.043 0.000 2.171 151 G HA2 -0.130 3.826 3.960 -0.008 0.000 0.238 151 G HA3 -0.130 3.826 3.960 -0.008 0.000 0.238 151 G C -0.236 174.684 174.900 0.034 0.000 1.039 151 G CA 0.321 45.439 45.100 0.030 0.000 0.759 151 G HN 0.338 nan 8.290 nan 0.000 0.501 155 V N 2.754 122.557 119.914 -0.185 0.000 2.495 155 V HA 0.793 4.909 4.120 -0.008 0.000 0.298 155 V C -0.936 174.932 176.094 -0.377 0.000 1.031 155 V CA -0.547 61.586 62.300 -0.278 0.000 0.871 155 V CB 1.550 33.288 31.823 -0.142 0.000 0.988 155 V HN 0.582 nan 8.190 nan 0.000 0.432 156 R N 3.486 123.599 120.500 -0.645 0.000 2.787 156 R HA 0.626 4.962 4.340 -0.008 0.000 0.271 156 R C -0.822 175.144 176.300 -0.557 0.000 0.993 156 R CA -0.585 55.020 56.100 -0.824 0.000 0.993 156 R CB 2.168 31.396 30.300 -1.786 0.000 1.155 156 R HN 0.897 nan 8.270 nan 0.000 0.486 157 E N 1.326 121.355 120.200 -0.285 0.000 2.171 157 E HA 0.262 4.608 4.350 -0.008 0.000 0.271 157 E C -1.078 175.662 176.600 0.234 0.000 0.916 157 E CA -0.597 55.769 56.400 -0.056 0.000 0.774 157 E CB 1.478 31.142 29.700 -0.061 0.000 1.128 157 E HN 0.393 nan 8.360 nan 0.000 0.403 158 Y N 0.621 121.062 120.300 0.234 0.000 2.457 158 Y HA 0.755 5.300 4.550 -0.008 0.000 0.333 158 Y C 0.001 176.000 175.900 0.165 0.000 1.119 158 Y CA -1.553 56.678 58.100 0.218 0.000 1.143 158 Y CB 0.671 39.214 38.460 0.139 0.000 1.230 158 Y HN 0.445 nan 8.280 nan 0.000 0.469 159 A N 1.814 124.825 122.820 0.319 0.000 2.366 159 A HA 0.354 4.669 4.320 -0.008 0.000 0.249 159 A C -0.625 177.172 177.584 0.354 0.000 1.084 159 A CA 0.230 52.409 52.037 0.236 0.000 0.794 159 A CB -0.051 19.041 19.000 0.154 0.000 1.034 159 A HN 1.063 nan 8.150 nan 0.000 0.491 160 Y N -0.516 119.851 120.300 0.112 0.000 2.840 160 Y HA 0.221 4.766 4.550 -0.008 0.000 0.252 160 Y C -0.496 175.474 175.900 0.118 0.000 1.150 160 Y CA 0.107 58.271 58.100 0.107 0.000 1.193 160 Y CB 0.196 38.654 38.460 -0.004 0.000 1.386 160 Y HN 0.691 nan 8.280 nan 0.000 0.483 161 Y N 2.029 122.383 120.300 0.090 0.000 2.409 161 Y HA 0.527 5.072 4.550 -0.008 0.000 0.339 161 Y C -1.115 174.791 175.900 0.010 0.000 1.033 161 Y CA -1.535 56.583 58.100 0.030 0.000 1.094 161 Y CB 1.288 39.847 38.460 0.164 0.000 1.210 161 Y HN 0.051 nan 8.280 nan 0.000 0.456 162 D N 4.284 124.227 120.400 -0.761 0.000 2.473 162 D HA 0.358 4.993 4.640 -0.008 0.000 0.226 162 D C 0.529 176.224 176.300 -1.008 0.000 1.089 162 D CA 0.207 53.812 54.000 -0.660 0.000 0.883 162 D CB 1.196 41.763 40.800 -0.388 0.000 1.029 162 D HN 0.784 nan 8.370 nan 0.000 0.517 163 A N 3.784 126.119 122.820 -0.809 0.000 2.019 163 A HA -0.158 4.157 4.320 -0.008 0.000 0.219 163 A C 1.824 179.109 177.584 -0.500 0.000 1.164 163 A CA 1.212 52.938 52.037 -0.517 0.000 0.644 163 A CB -0.150 18.755 19.000 -0.159 0.000 0.805 163 A HN 0.626 nan 8.150 nan 0.000 0.449 164 E N -0.397 119.529 120.200 -0.457 0.000 2.028 164 E HA -0.085 4.261 4.350 -0.008 0.000 0.190 164 E C 1.210 177.466 176.600 -0.574 0.000 0.984 164 E CA 0.995 57.158 56.400 -0.394 0.000 0.800 164 E CB -0.137 29.416 29.700 -0.246 0.000 0.758 164 E HN 0.557 nan 8.360 nan 0.000 0.448 165 N N -0.021 118.360 118.700 -0.533 0.000 2.280 165 N HA -0.002 4.733 4.740 -0.008 0.000 0.192 165 N C -0.767 174.505 175.510 -0.395 0.000 1.109 165 N CA 0.192 52.992 53.050 -0.416 0.000 0.855 165 N CB 0.386 38.742 38.487 -0.219 0.000 0.974 165 N HN 0.231 nan 8.380 nan 0.000 0.482 166 H N -0.117 118.799 119.070 -0.256 0.000 2.748 166 H HA -0.152 4.399 4.556 -0.008 0.000 0.322 166 H C -0.020 175.306 175.328 -0.004 0.000 1.208 166 H CA 0.800 56.738 56.048 -0.184 0.000 1.151 166 H CB -1.801 27.590 29.762 -0.619 0.000 1.505 166 H HN 0.295 nan 8.280 nan 0.000 0.429 167 T N -2.686 111.854 114.554 -0.024 0.000 2.754 167 T HA 0.494 4.839 4.350 -0.008 0.000 0.296 167 T C -0.347 174.322 174.700 -0.052 0.000 1.205 167 T CA -1.282 60.820 62.100 0.003 0.000 1.009 167 T CB 1.987 70.826 68.868 -0.048 0.000 1.368 167 T HN 0.203 nan 8.240 nan 0.000 0.509 168 L N 1.956 123.109 121.223 -0.118 0.000 2.283 168 L HA 0.438 4.774 4.340 -0.008 0.000 0.287 168 L C -0.706 176.074 176.870 -0.150 0.000 1.073 168 L CA -0.261 54.419 54.840 -0.266 0.000 0.822 168 L CB 0.288 42.152 42.059 -0.325 0.000 1.186 168 L HN 0.954 nan 8.230 nan 0.000 0.436 169 D N 3.489 123.805 120.400 -0.140 0.000 2.485 169 D HA 0.026 4.661 4.640 -0.008 0.000 0.221 169 D C 0.749 177.055 176.300 0.010 0.000 1.112 169 D CA -0.468 53.502 54.000 -0.051 0.000 0.911 169 D CB 0.553 41.299 40.800 -0.090 0.000 1.019 169 D HN 0.412 nan 8.370 nan 0.000 0.516 170 F N 2.814 122.686 119.950 -0.130 0.000 2.134 170 F HA -0.148 4.375 4.527 -0.006 0.000 0.299 170 F C 1.533 177.307 175.800 -0.042 0.000 1.097 170 F CA 1.463 59.405 58.000 -0.097 0.000 1.264 170 F CB 0.039 38.982 39.000 -0.094 0.000 1.001 170 F HN 0.389 nan 8.300 nan 0.000 0.479 171 D N 0.223 120.613 120.400 -0.017 0.000 2.104 171 D HA -0.195 4.440 4.640 -0.008 0.000 0.194 171 D C 2.367 178.612 176.300 -0.090 0.000 0.994 171 D CA 1.626 55.575 54.000 -0.084 0.000 0.830 171 D CB -0.652 40.136 40.800 -0.019 0.000 0.959 171 D HN 0.368 nan 8.370 nan 0.000 0.452 172 A N 1.246 124.039 122.820 -0.045 0.000 1.972 172 A HA -0.150 4.165 4.320 -0.008 0.000 0.219 172 A C 2.207 179.787 177.584 -0.006 0.000 1.169 172 A CA 1.136 53.162 52.037 -0.018 0.000 0.635 172 A CB -0.596 18.406 19.000 0.004 0.000 0.810 172 A HN 0.276 nan 8.150 nan 0.000 0.446 173 L N -0.733 120.477 121.223 -0.021 0.000 2.056 173 L HA -0.008 4.328 4.340 -0.008 0.000 0.207 173 L C 2.063 178.871 176.870 -0.104 0.000 1.078 173 L CA 1.956 56.815 54.840 0.032 0.000 0.749 173 L CB -0.614 41.495 42.059 0.082 0.000 0.901 173 L HN 0.291 nan 8.230 nan 0.000 0.433 174 I N 0.060 120.488 120.570 -0.237 0.000 2.546 174 I HA -0.187 3.979 4.170 -0.008 0.000 0.255 174 I C 1.789 177.838 176.117 -0.114 0.000 1.163 174 I CA 0.873 62.036 61.300 -0.227 0.000 1.457 174 I CB -0.274 37.492 38.000 -0.389 0.000 1.092 174 I HN 0.403 nan 8.210 nan 0.000 0.434 175 N N -0.271 118.377 118.700 -0.087 0.000 2.376 175 N HA -0.076 4.660 4.740 -0.008 0.000 0.177 175 N C 1.943 177.437 175.510 -0.028 0.000 1.024 175 N CA 1.394 54.416 53.050 -0.047 0.000 0.893 175 N CB -0.166 38.303 38.487 -0.031 0.000 0.980 175 N HN 0.388 nan 8.380 nan 0.000 0.439 176 S N 0.276 115.968 115.700 -0.014 0.000 2.446 176 S HA 0.118 4.584 4.470 -0.008 0.000 0.225 176 S C 1.675 176.194 174.600 -0.136 0.000 1.016 176 S CA 0.153 58.363 58.200 0.017 0.000 0.943 176 S CB -0.345 62.934 63.200 0.131 0.000 0.786 176 S HN 0.164 nan 8.310 nan 0.000 0.508 177 L N 1.706 122.801 121.223 -0.214 0.000 2.645 177 L HA 0.216 4.551 4.340 -0.008 0.000 0.235 177 L C 0.543 177.325 176.870 -0.148 0.000 1.150 177 L CA -0.044 54.546 54.840 -0.416 0.000 0.911 177 L CB -0.611 41.198 42.059 -0.418 0.000 1.077 177 L HN 0.341 nan 8.230 nan 0.000 0.438 178 N N 0.415 119.057 118.700 -0.097 0.000 2.508 178 N HA 0.074 4.810 4.740 -0.008 0.000 0.285 178 N C 0.701 176.184 175.510 -0.045 0.000 1.144 178 N CA 0.013 53.051 53.050 -0.021 0.000 0.978 178 N CB 1.841 40.320 38.487 -0.013 0.000 1.180 178 N HN 0.053 nan 8.380 nan 0.000 0.484 179 E N 1.985 122.190 120.200 0.009 0.000 3.397 179 E HA -0.373 3.973 4.350 -0.008 0.000 0.365 179 E C -0.242 176.378 176.600 0.033 0.000 1.403 179 E CA 2.422 58.841 56.400 0.032 0.000 1.492 179 E CB -1.555 28.171 29.700 0.043 0.000 1.589 179 E HN 0.912 nan 8.360 nan 0.000 0.428 180 A N 1.801 124.584 122.820 -0.061 0.000 2.208 180 A HA -0.286 4.029 4.320 -0.008 0.000 0.277 180 A C 0.354 177.982 177.584 0.074 0.000 1.377 180 A CA 1.877 53.779 52.037 -0.224 0.000 0.758 180 A CB -1.941 16.450 19.000 -1.015 0.000 1.122 180 A HN 0.521 nan 8.150 nan 0.000 0.350 181 Q N -1.197 118.701 119.800 0.162 0.000 2.804 181 Q HA 0.039 4.375 4.340 -0.008 0.000 0.397 181 Q C 0.728 176.876 176.000 0.246 0.000 1.406 181 Q CA 0.839 56.752 55.803 0.183 0.000 0.991 181 Q CB -0.130 28.704 28.738 0.160 0.000 1.275 181 Q HN 1.761 nan 8.270 nan 0.000 0.546 182 A N 1.226 124.149 122.820 0.172 0.000 2.488 182 A HA 0.432 4.747 4.320 -0.008 0.000 0.249 182 A C 1.314 179.002 177.584 0.173 0.000 1.083 182 A CA 0.575 52.710 52.037 0.163 0.000 0.768 182 A CB -0.230 18.817 19.000 0.078 0.000 1.017 182 A HN 1.303 nan 8.150 nan 0.000 0.496 183 G N 2.065 110.990 108.800 0.209 0.000 2.157 183 G HA2 -0.168 3.787 3.960 -0.008 0.000 0.239 183 G HA3 -0.168 3.787 3.960 -0.008 0.000 0.239 183 G C -0.168 174.846 174.900 0.189 0.000 0.982 183 G CA 0.261 45.467 45.100 0.177 0.000 0.650 183 G HN 0.812 nan 8.290 nan 0.000 0.527 184 D N -0.178 120.365 120.400 0.239 0.000 2.283 184 D HA 0.531 5.166 4.640 -0.008 0.000 0.248 184 D C 0.586 176.989 176.300 0.172 0.000 1.072 184 D CA -0.189 53.938 54.000 0.212 0.000 0.929 184 D CB 1.784 42.739 40.800 0.258 0.000 1.182 184 D HN 0.102 nan 8.370 nan 0.000 0.433 185 V N 2.050 122.034 119.914 0.117 0.000 2.465 185 V HA 0.264 4.379 4.120 -0.008 0.000 0.279 185 V C 0.107 176.183 176.094 -0.030 0.000 1.045 185 V CA -0.623 61.708 62.300 0.051 0.000 0.938 185 V CB 1.625 33.436 31.823 -0.019 0.000 0.986 185 V HN 0.223 nan 8.190 nan 0.000 0.467 186 V N 6.422 126.267 119.914 -0.115 0.000 2.384 186 V HA 0.414 4.529 4.120 -0.008 0.000 0.287 186 V C -0.162 175.654 176.094 -0.463 0.000 1.020 186 V CA -0.528 61.557 62.300 -0.358 0.000 0.850 186 V CB 1.640 33.075 31.823 -0.647 0.000 0.987 186 V HN 0.711 nan 8.190 nan 0.000 0.436 187 L N 5.646 126.611 121.223 -0.430 0.000 2.265 187 L HA 0.584 4.919 4.340 -0.008 0.000 0.288 187 L C -1.172 175.391 176.870 -0.512 0.000 1.058 187 L CA 0.004 54.611 54.840 -0.388 0.000 0.809 187 L CB 0.492 42.375 42.059 -0.294 0.000 1.179 187 L HN 0.485 nan 8.230 nan 0.000 0.429 188 F N 2.834 122.642 119.950 -0.238 0.000 2.458 188 F HA 0.359 4.882 4.527 -0.007 0.000 0.336 188 F C 0.053 175.800 175.800 -0.088 0.000 1.114 188 F CA -0.635 57.234 58.000 -0.219 0.000 0.987 188 F CB 1.003 39.503 39.000 -0.834 0.000 1.130 188 F HN 0.421 nan 8.300 nan 0.000 0.458 189 H N 1.547 120.724 119.070 0.179 0.000 2.819 189 H HA 0.245 4.796 4.556 -0.008 0.000 0.303 189 H C 1.208 176.646 175.328 0.184 0.000 1.058 189 H CA 0.147 56.279 56.048 0.140 0.000 1.471 189 H CB 1.025 30.877 29.762 0.149 0.000 1.480 189 H HN 0.815 nan 8.280 nan 0.000 0.517 190 G N 2.132 110.888 108.800 -0.073 0.000 2.402 190 G HA2 -0.094 3.861 3.960 -0.008 0.000 0.216 190 G HA3 -0.094 3.861 3.960 -0.008 0.000 0.216 190 G C 0.160 174.960 174.900 -0.166 0.000 1.162 190 G CA 1.012 45.820 45.100 -0.487 0.000 0.777 190 G HN 0.797 nan 8.290 nan 0.000 0.539 191 C N -4.513 114.755 119.300 -0.054 0.000 3.285 191 C HA 0.546 5.001 4.460 -0.008 0.000 0.325 191 C C 0.258 175.373 174.990 0.208 0.000 1.304 191 C CA -1.034 58.093 59.018 0.181 0.000 1.319 191 C CB 0.722 28.577 27.740 0.192 0.000 1.640 191 C HN 0.924 nan 8.230 nan 0.000 0.477 192 C N 2.663 122.075 119.300 0.187 0.000 3.873 192 C HA -0.128 4.327 4.460 -0.008 0.000 0.302 192 C C 0.548 175.585 174.990 0.078 0.000 1.266 192 C CA 1.045 60.106 59.018 0.071 0.000 2.185 192 C CB -3.306 24.372 27.740 -0.102 0.000 1.380 192 C HN 1.239 nan 8.230 nan 0.000 0.623 193 H N 1.848 120.951 119.070 0.054 0.000 3.167 193 H HA 0.023 4.575 4.556 -0.008 0.000 0.306 193 H C 0.523 175.822 175.328 -0.048 0.000 0.965 193 H CA 1.360 57.382 56.048 -0.043 0.000 1.408 193 H CB 0.496 30.160 29.762 -0.163 0.000 1.406 193 H HN 0.724 nan 8.280 nan 0.000 0.576 194 N N 7.123 125.659 118.700 -0.274 0.000 2.425 194 N HA 0.153 4.889 4.740 -0.008 0.000 0.268 194 N C -2.126 173.146 175.510 -0.396 0.000 0.991 194 N CA -2.257 50.660 53.050 -0.220 0.000 0.931 194 N CB 1.494 39.918 38.487 -0.106 0.000 1.130 194 N HN 0.379 nan 8.380 nan 0.000 0.493 195 P HA 0.114 nan 4.420 nan 0.000 0.267 195 P C 0.560 177.575 177.300 -0.475 0.000 1.289 195 P CA 0.329 63.176 63.100 -0.422 0.000 0.866 195 P CB 0.370 31.802 31.700 -0.445 0.000 1.309 196 T N -5.019 109.352 114.554 -0.305 0.000 3.044 196 T HA 0.250 4.595 4.350 -0.008 0.000 0.255 196 T C 1.691 176.358 174.700 -0.054 0.000 1.073 196 T CA 1.063 62.948 62.100 -0.358 0.000 1.125 196 T CB -1.073 67.557 68.868 -0.397 0.000 0.908 196 T HN 0.137 nan 8.240 nan 0.000 0.480 197 G N 1.483 110.323 108.800 0.067 0.000 2.168 197 G HA2 -0.220 3.735 3.960 -0.008 0.000 0.263 197 G HA3 -0.220 3.735 3.960 -0.008 0.000 0.263 197 G C 0.025 174.998 174.900 0.122 0.000 0.977 197 G CA 0.293 45.447 45.100 0.090 0.000 0.659 197 G HN 0.672 nan 8.290 nan 0.000 0.533 198 I N 1.613 122.260 120.570 0.129 0.000 2.304 198 I HA 0.365 4.530 4.170 -0.008 0.000 0.291 198 I C -0.664 175.545 176.117 0.154 0.000 1.018 198 I CA -0.642 60.728 61.300 0.117 0.000 1.260 198 I CB 1.093 39.149 38.000 0.093 0.000 1.390 198 I HN -0.076 nan 8.210 nan 0.000 0.475 199 D N 7.886 128.359 120.400 0.122 0.000 2.252 199 D HA 0.437 5.072 4.640 -0.008 0.000 0.245 199 D C -2.293 173.979 176.300 -0.047 0.000 1.009 199 D CA -1.429 52.652 54.000 0.135 0.000 0.870 199 D CB 1.458 42.385 40.800 0.213 0.000 1.251 199 D HN 0.161 nan 8.370 nan 0.000 0.460 200 P HA 0.105 nan 4.420 nan 0.000 0.270 200 P C 0.026 177.118 177.300 -0.347 0.000 1.223 200 P CA -0.277 62.503 63.100 -0.533 0.000 0.785 200 P CB 0.315 31.346 31.700 -1.115 0.000 0.923 201 T N -1.132 113.253 114.554 -0.282 0.000 2.847 201 T HA 0.146 4.492 4.350 -0.008 0.000 0.279 201 T C 1.118 175.844 174.700 0.043 0.000 0.984 201 T CA -0.826 61.227 62.100 -0.079 0.000 0.988 201 T CB 0.321 69.127 68.868 -0.103 0.000 1.040 201 T HN 0.266 nan 8.240 nan 0.000 0.528 202 L N 0.068 121.393 121.223 0.170 0.000 2.201 202 L HA -0.039 4.296 4.340 -0.008 0.000 0.212 202 L C 2.270 179.243 176.870 0.171 0.000 1.105 202 L CA 1.791 56.793 54.840 0.270 0.000 0.775 202 L CB -0.846 41.329 42.059 0.194 0.000 0.913 202 L HN 0.830 nan 8.230 nan 0.000 0.440 203 E N -0.514 119.720 120.200 0.055 0.000 2.072 203 E HA -0.233 4.113 4.350 -0.008 0.000 0.190 203 E C 2.055 178.647 176.600 -0.013 0.000 0.982 203 E CA 1.037 57.448 56.400 0.019 0.000 0.803 203 E CB 0.027 29.713 29.700 -0.024 0.000 0.755 203 E HN 0.644 nan 8.360 nan 0.000 0.453 204 Q N -0.559 119.142 119.800 -0.164 0.000 2.167 204 Q HA -0.152 4.183 4.340 -0.008 0.000 0.202 204 Q C 1.745 177.745 176.000 0.001 0.000 0.970 204 Q CA 1.074 56.675 55.803 -0.336 0.000 0.855 204 Q CB -0.091 28.150 28.738 -0.828 0.000 0.911 204 Q HN 0.414 nan 8.270 nan 0.000 0.438 205 W N 1.063 122.423 121.300 0.099 0.000 2.409 205 W HA -0.134 4.520 4.660 -0.009 0.000 0.299 205 W C 2.326 178.934 176.519 0.149 0.000 1.203 205 W CA 0.530 58.008 57.345 0.220 0.000 1.298 205 W CB 0.161 29.769 29.460 0.247 0.000 1.127 205 W HN 0.187 nan 8.180 nan 0.000 0.528 206 Q N -0.531 119.454 119.800 0.308 0.000 2.124 206 Q HA -0.161 4.175 4.340 -0.008 0.000 0.202 206 Q C 2.034 178.082 176.000 0.079 0.000 0.977 206 Q CA 2.153 58.040 55.803 0.140 0.000 0.850 206 Q CB -0.299 28.504 28.738 0.108 0.000 0.901 206 Q HN 0.168 nan 8.270 nan 0.000 0.429 207 T N 0.941 115.576 114.554 0.135 0.000 2.701 207 T HA -0.115 4.230 4.350 -0.008 0.000 0.263 207 T C 1.767 176.543 174.700 0.127 0.000 1.040 207 T CA 0.909 63.096 62.100 0.145 0.000 1.147 207 T CB -0.275 68.758 68.868 0.275 0.000 0.865 207 T HN 0.202 nan 8.240 nan 0.000 0.426 208 L N 0.818 122.181 121.223 0.232 0.000 2.081 208 L HA -0.179 4.156 4.340 -0.008 0.000 0.212 208 L C 3.006 179.844 176.870 -0.053 0.000 1.080 208 L CA 1.300 56.285 54.840 0.241 0.000 0.754 208 L CB -0.692 41.633 42.059 0.444 0.000 0.893 208 L HN 0.277 nan 8.230 nan 0.000 0.433 209 A N -0.661 121.895 122.820 -0.440 0.000 1.898 209 A HA -0.236 4.080 4.320 -0.008 0.000 0.216 209 A C 2.202 179.619 177.584 -0.278 0.000 1.181 209 A CA 1.456 53.008 52.037 -0.808 0.000 0.620 209 A CB -0.366 18.221 19.000 -0.688 0.000 0.819 209 A HN 0.412 nan 8.150 nan 0.000 0.442 210 Q N -1.134 118.565 119.800 -0.168 0.000 2.046 210 Q HA -0.094 4.242 4.340 -0.008 0.000 0.200 210 Q C 2.046 177.949 176.000 -0.161 0.000 0.975 210 Q CA 1.493 57.215 55.803 -0.134 0.000 0.836 210 Q CB -0.276 28.414 28.738 -0.080 0.000 0.896 210 Q HN 0.565 nan 8.270 nan 0.000 0.428 211 L N -0.088 121.051 121.223 -0.139 0.000 2.131 211 L HA -0.153 4.182 4.340 -0.008 0.000 0.210 211 L C 2.238 178.810 176.870 -0.496 0.000 1.092 211 L CA 1.537 56.236 54.840 -0.236 0.000 0.759 211 L CB -0.594 41.389 42.059 -0.126 0.000 0.903 211 L HN 0.110 nan 8.230 nan 0.000 0.435 212 S N -1.118 114.426 115.700 -0.260 0.000 2.348 212 S HA -0.164 4.302 4.470 -0.008 0.000 0.221 212 S C 2.018 176.509 174.600 -0.181 0.000 1.033 212 S CA 1.720 59.859 58.200 -0.101 0.000 1.010 212 S CB -0.494 62.998 63.200 0.487 0.000 0.891 212 S HN 0.477 nan 8.310 nan 0.000 0.442 213 V N -0.022 119.758 119.914 -0.225 0.000 2.667 213 V HA 0.031 4.146 4.120 -0.008 0.000 0.252 213 V C 2.225 178.166 176.094 -0.254 0.000 1.065 213 V CA 1.929 64.054 62.300 -0.292 0.000 1.083 213 V CB -0.870 30.727 31.823 -0.376 0.000 0.692 213 V HN 0.525 nan 8.190 nan 0.000 0.468 214 E N 1.163 121.193 120.200 -0.282 0.000 2.047 214 E HA -0.272 4.074 4.350 -0.008 0.000 0.191 214 E C 2.062 178.486 176.600 -0.294 0.000 0.987 214 E CA 1.643 57.894 56.400 -0.249 0.000 0.799 214 E CB 0.005 29.564 29.700 -0.235 0.000 0.752 214 E HN 0.577 nan 8.360 nan 0.000 0.449 215 K N -0.829 119.272 120.400 -0.498 0.000 2.365 215 K HA 0.053 4.369 4.320 -0.008 0.000 0.197 215 K C 0.786 177.124 176.600 -0.437 0.000 1.042 215 K CA 0.755 56.678 56.287 -0.607 0.000 0.987 215 K CB 0.269 32.005 32.500 -1.273 0.000 0.779 215 K HN 0.333 nan 8.250 nan 0.000 0.484 216 G N 0.336 108.963 108.800 -0.288 0.000 2.182 216 G HA2 -0.186 3.769 3.960 -0.008 0.000 0.248 216 G HA3 -0.186 3.769 3.960 -0.008 0.000 0.248 216 G C -0.492 174.500 174.900 0.154 0.000 1.042 216 G CA -0.175 44.899 45.100 -0.042 0.000 0.775 216 G HN 0.054 nan 8.290 nan 0.000 0.501 217 W N -1.209 120.172 121.300 0.135 0.000 2.183 217 W HA 0.702 5.357 4.660 -0.008 0.000 0.348 217 W C 0.308 176.963 176.519 0.226 0.000 1.257 217 W CA -1.480 55.959 57.345 0.157 0.000 1.324 217 W CB 0.553 30.113 29.460 0.167 0.000 1.144 217 W HN 0.207 nan 8.180 nan 0.000 0.622 218 L N 5.609 127.093 121.223 0.435 0.000 2.294 218 L HA 0.465 4.801 4.340 -0.008 0.000 0.283 218 L C -2.164 174.901 176.870 0.325 0.000 1.015 218 L CA -2.323 52.726 54.840 0.349 0.000 0.831 218 L CB 1.029 43.243 42.059 0.258 0.000 1.217 218 L HN -0.012 nan 8.230 nan 0.000 0.420 219 P HA 0.131 nan 4.420 nan 0.000 0.276 219 P C -1.110 176.357 177.300 0.278 0.000 1.235 219 P CA -0.158 63.157 63.100 0.359 0.000 0.772 219 P CB 1.262 33.225 31.700 0.438 0.000 0.871 220 L N 4.895 126.217 121.223 0.165 0.000 2.342 220 L HA 0.436 4.771 4.340 -0.008 0.000 0.276 220 L C -0.859 176.080 176.870 0.115 0.000 0.997 220 L CA -0.994 53.951 54.840 0.176 0.000 0.838 220 L CB 0.437 42.562 42.059 0.110 0.000 1.224 220 L HN 0.176 nan 8.230 nan 0.000 0.416 221 F N 2.638 122.675 119.950 0.145 0.000 2.404 221 F HA 0.253 4.775 4.527 -0.008 0.000 0.345 221 F C 0.546 176.424 175.800 0.129 0.000 1.110 221 F CA -0.297 57.781 58.000 0.130 0.000 1.130 221 F CB 0.957 40.033 39.000 0.127 0.000 1.129 221 F HN 0.385 nan 8.300 nan 0.000 0.500 222 D N 3.378 123.876 120.400 0.164 0.000 2.280 222 D HA 0.195 4.831 4.640 -0.008 0.000 0.236 222 D C -1.314 175.032 176.300 0.077 0.000 1.082 222 D CA -0.209 53.859 54.000 0.115 0.000 0.834 222 D CB 0.380 41.189 40.800 0.014 0.000 1.100 222 D HN 0.239 nan 8.370 nan 0.000 0.486 223 F N 2.946 122.912 119.950 0.026 0.000 2.449 223 F HA 0.437 4.959 4.527 -0.009 0.000 0.344 223 F C 0.853 176.564 175.800 -0.147 0.000 1.180 223 F CA -0.601 57.392 58.000 -0.012 0.000 1.209 223 F CB 1.183 40.155 39.000 -0.047 0.000 1.440 223 F HN 0.532 nan 8.300 nan 0.000 0.526 224 A N 1.765 124.527 122.820 -0.096 0.000 2.220 224 A HA 0.108 4.424 4.320 -0.008 0.000 0.211 224 A C 0.212 177.368 177.584 -0.714 0.000 1.176 224 A CA 0.654 52.403 52.037 -0.481 0.000 0.834 224 A CB -0.237 18.216 19.000 -0.911 0.000 0.868 224 A HN 0.569 nan 8.150 nan 0.000 0.488 225 Y N -0.318 120.000 120.300 0.031 0.000 2.721 225 Y HA 0.296 4.841 4.550 -0.008 0.000 0.251 225 Y C 0.514 176.582 175.900 0.280 0.000 1.136 225 Y CA -0.908 57.191 58.100 -0.002 0.000 1.142 225 Y CB -0.153 38.202 38.460 -0.176 0.000 1.212 225 Y HN 0.343 nan 8.280 nan 0.000 0.565 226 Q N 0.924 120.979 119.800 0.424 0.000 2.274 226 Q HA 0.334 4.669 4.340 -0.008 0.000 0.280 226 Q C 1.162 177.377 176.000 0.359 0.000 1.047 226 Q CA 1.559 57.609 55.803 0.411 0.000 0.907 226 Q CB 0.324 29.200 28.738 0.230 0.000 1.171 226 Q HN 0.791 nan 8.270 nan 0.000 0.381 227 G N 3.292 112.253 108.800 0.268 0.000 2.195 227 G HA2 -0.258 3.697 3.960 -0.008 0.000 0.224 227 G HA3 -0.258 3.697 3.960 -0.008 0.000 0.224 227 G C 0.130 175.041 174.900 0.019 0.000 0.990 227 G CA 0.053 45.209 45.100 0.095 0.000 0.639 227 G HN 0.656 nan 8.290 nan 0.000 0.514 228 F N 1.204 121.199 119.950 0.074 0.000 2.749 228 F HA 0.598 5.123 4.527 -0.005 0.000 0.300 228 F C 2.307 178.118 175.800 0.018 0.000 1.103 228 F CA 1.306 59.327 58.000 0.035 0.000 1.342 228 F CB 0.439 39.479 39.000 0.066 0.000 1.098 228 F HN 0.361 nan 8.300 nan 0.000 0.586 229 A N -0.234 122.697 122.820 0.186 0.000 1.997 229 A HA 0.210 4.526 4.320 -0.008 0.000 0.214 229 A C 2.012 179.642 177.584 0.076 0.000 1.458 229 A CA 0.539 52.654 52.037 0.131 0.000 0.692 229 A CB -0.049 19.045 19.000 0.157 0.000 1.145 229 A HN 0.211 nan 8.150 nan 0.000 0.515 230 R N -2.305 118.239 120.500 0.073 0.000 2.470 230 R HA 0.394 4.729 4.340 -0.008 0.000 0.210 230 R C 0.513 176.816 176.300 0.004 0.000 0.873 230 R CA 0.911 57.035 56.100 0.039 0.000 1.015 230 R CB 1.230 31.569 30.300 0.065 0.000 1.348 230 R HN 0.735 nan 8.270 nan 0.000 0.650 234 E N 0.605 120.807 120.200 0.002 0.000 2.076 234 E HA -0.115 4.230 4.350 -0.008 0.000 0.190 234 E C 1.566 178.183 176.600 0.028 0.000 0.979 234 E CA 1.317 57.719 56.400 0.004 0.000 0.807 234 E CB 0.284 29.983 29.700 -0.001 0.000 0.761 234 E HN 0.479 nan 8.360 nan 0.000 0.454 235 E N 1.167 121.391 120.200 0.039 0.000 2.085 235 E HA -0.170 4.175 4.350 -0.008 0.000 0.194 235 E C 1.577 178.238 176.600 0.102 0.000 0.994 235 E CA 1.320 57.758 56.400 0.063 0.000 0.801 235 E CB -0.087 29.648 29.700 0.059 0.000 0.743 235 E HN 0.148 nan 8.360 nan 0.000 0.453 236 D N -0.410 120.067 120.400 0.128 0.000 2.310 236 D HA -0.053 4.582 4.640 -0.008 0.000 0.212 236 D C 1.087 177.545 176.300 0.263 0.000 0.965 236 D CA 1.052 55.177 54.000 0.209 0.000 0.879 236 D CB -0.020 40.935 40.800 0.259 0.000 0.921 236 D HN 0.211 nan 8.370 nan 0.000 0.510 237 A N 0.217 123.133 122.820 0.160 0.000 2.345 237 A HA 0.079 4.394 4.320 -0.008 0.000 0.225 237 A C 1.576 179.161 177.584 0.003 0.000 1.243 237 A CA -0.086 52.026 52.037 0.126 0.000 0.875 237 A CB -0.139 18.812 19.000 -0.083 0.000 0.929 237 A HN 0.093 nan 8.150 nan 0.000 0.502 238 E N 0.061 120.264 120.200 0.006 0.000 2.153 238 E HA -0.102 4.243 4.350 -0.008 0.000 0.194 238 E C 1.993 178.516 176.600 -0.128 0.000 0.988 238 E CA 0.967 57.358 56.400 -0.016 0.000 0.811 238 E CB -0.269 29.462 29.700 0.052 0.000 0.746 238 E HN 0.531 nan 8.360 nan 0.000 0.466 239 G N 1.820 110.378 108.800 -0.403 0.000 2.433 239 G HA2 -0.276 3.680 3.960 -0.008 0.000 0.216 239 G HA3 -0.276 3.680 3.960 -0.008 0.000 0.216 239 G C 1.579 176.086 174.900 -0.655 0.000 1.186 239 G CA 0.843 45.316 45.100 -1.046 0.000 0.779 239 G HN 0.199 nan 8.290 nan 0.000 0.543 240 L N 0.449 121.230 121.223 -0.735 0.000 2.012 240 L HA -0.000 4.335 4.340 -0.008 0.000 0.210 240 L C 2.820 179.507 176.870 -0.304 0.000 1.073 240 L CA 2.041 56.336 54.840 -0.909 0.000 0.748 240 L CB -0.485 41.230 42.059 -0.572 0.000 0.891 240 L HN 0.120 nan 8.230 nan 0.000 0.431 241 R N -0.576 119.847 120.500 -0.129 0.000 2.115 241 R HA -0.031 4.305 4.340 -0.008 0.000 0.230 241 R C 2.297 178.624 176.300 0.045 0.000 1.111 241 R CA 1.271 57.377 56.100 0.010 0.000 0.976 241 R CB -0.601 29.708 30.300 0.015 0.000 0.870 241 R HN 0.584 nan 8.270 nan 0.000 0.445 242 A N -0.303 122.553 122.820 0.060 0.000 1.930 242 A HA -0.125 4.190 4.320 -0.008 0.000 0.217 242 A C 1.743 179.425 177.584 0.163 0.000 1.175 242 A CA 1.123 53.228 52.037 0.114 0.000 0.627 242 A CB -0.499 18.597 19.000 0.160 0.000 0.815 242 A HN 0.235 nan 8.150 nan 0.000 0.443 243 F N 0.052 120.009 119.950 0.013 0.000 2.206 243 F HA 0.031 4.553 4.527 -0.008 0.000 0.298 243 F C 2.718 178.590 175.800 0.120 0.000 1.090 243 F CA 0.698 58.758 58.000 0.100 0.000 1.323 243 F CB -0.549 38.464 39.000 0.022 0.000 1.028 243 F HN 0.242 nan 8.300 nan 0.000 0.492 244 A N -0.287 122.648 122.820 0.191 0.000 2.067 244 A HA 0.049 4.364 4.320 -0.008 0.000 0.219 244 A C 2.339 179.948 177.584 0.043 0.000 1.158 244 A CA 1.409 53.492 52.037 0.076 0.000 0.661 244 A CB -1.049 17.940 19.000 -0.018 0.000 0.801 244 A HN 0.277 nan 8.150 nan 0.000 0.452 245 A N -0.712 122.148 122.820 0.066 0.000 1.970 245 A HA 0.084 4.399 4.320 -0.008 0.000 0.216 245 A C 2.086 179.692 177.584 0.038 0.000 1.170 245 A CA 1.466 53.522 52.037 0.031 0.000 0.645 245 A CB -0.329 18.687 19.000 0.027 0.000 0.816 245 A HN 0.504 nan 8.150 nan 0.000 0.447 246 M N -1.346 118.306 119.600 0.087 0.000 2.414 246 M HA 0.162 4.637 4.480 -0.008 0.000 0.251 246 M C -0.159 176.116 176.300 -0.041 0.000 1.116 246 M CA 0.162 55.465 55.300 0.005 0.000 1.056 246 M CB 0.146 32.715 32.600 -0.051 0.000 1.388 246 M HN 0.329 nan 8.290 nan 0.000 0.487 247 H N 0.289 119.385 119.070 0.043 0.000 2.479 247 H HA 0.278 4.830 4.556 -0.008 0.000 0.335 247 H C 0.676 176.031 175.328 0.045 0.000 1.142 247 H CA -0.304 55.789 56.048 0.075 0.000 1.234 247 H CB 1.239 31.102 29.762 0.168 0.000 1.503 247 H HN -0.186 nan 8.280 nan 0.000 0.510 248 K N 1.238 121.727 120.400 0.149 0.000 2.098 248 K HA 0.072 4.388 4.320 -0.008 0.000 0.203 248 K C -0.146 176.529 176.600 0.125 0.000 1.051 248 K CA 0.934 57.277 56.287 0.093 0.000 0.957 248 K CB 0.381 32.921 32.500 0.066 0.000 0.738 248 K HN 0.686 nan 8.250 nan 0.000 0.447 249 E N -0.098 120.221 120.200 0.198 0.000 2.277 249 E HA 0.596 4.941 4.350 -0.008 0.000 0.266 249 E C -1.198 175.546 176.600 0.241 0.000 0.901 249 E CA -0.691 55.827 56.400 0.198 0.000 0.782 249 E CB 2.373 32.193 29.700 0.200 0.000 1.228 249 E HN -0.126 nan 8.360 nan 0.000 0.424 250 L N 1.903 123.253 121.223 0.211 0.000 2.731 250 L HA 0.460 4.795 4.340 -0.008 0.000 0.256 250 L C -1.982 175.026 176.870 0.231 0.000 0.947 250 L CA -0.193 54.785 54.840 0.230 0.000 0.914 250 L CB 1.656 43.835 42.059 0.200 0.000 1.470 250 L HN 0.545 nan 8.230 nan 0.000 0.421 251 I N 3.370 124.097 120.570 0.262 0.000 2.545 251 I HA 0.649 4.814 4.170 -0.008 0.000 0.292 251 I C -1.103 175.177 176.117 0.273 0.000 1.040 251 I CA -0.960 60.483 61.300 0.239 0.000 1.068 251 I CB 2.186 40.326 38.000 0.234 0.000 1.251 251 I HN 0.142 nan 8.210 nan 0.000 0.424 252 V N 4.453 124.501 119.914 0.225 0.000 2.531 252 V HA 0.664 4.780 4.120 -0.008 0.000 0.301 252 V C -0.103 176.085 176.094 0.157 0.000 1.034 252 V CA -0.645 61.787 62.300 0.220 0.000 0.865 252 V CB 1.670 33.557 31.823 0.106 0.000 0.995 252 V HN 0.804 nan 8.190 nan 0.000 0.424 253 A N 3.784 126.711 122.820 0.179 0.000 2.256 253 A HA 0.837 5.152 4.320 -0.008 0.000 0.317 253 A C 0.198 177.837 177.584 0.091 0.000 1.318 253 A CA -0.345 51.769 52.037 0.127 0.000 0.894 253 A CB 0.714 19.803 19.000 0.149 0.000 1.165 253 A HN 1.008 nan 8.150 nan 0.000 0.525 254 S N 1.369 117.066 115.700 -0.004 0.000 2.648 254 S HA 0.846 5.311 4.470 -0.008 0.000 0.305 254 S C -0.160 174.336 174.600 -0.174 0.000 1.094 254 S CA -0.640 57.499 58.200 -0.101 0.000 0.983 254 S CB 1.790 64.831 63.200 -0.266 0.000 1.101 254 S HN 0.943 nan 8.310 nan 0.000 0.514 255 S N -0.360 115.194 115.700 -0.243 0.000 2.542 255 S HA 0.620 5.086 4.470 -0.008 0.000 0.293 255 S C -1.417 173.014 174.600 -0.281 0.000 1.089 255 S CA -0.581 57.506 58.200 -0.188 0.000 0.961 255 S CB 0.725 63.844 63.200 -0.136 0.000 1.062 255 S HN 0.686 nan 8.310 nan 0.000 0.483 256 Y N 1.927 122.234 120.300 0.012 0.000 2.636 256 Y HA 0.308 4.853 4.550 -0.009 0.000 0.260 256 Y C 2.046 177.937 175.900 -0.015 0.000 1.177 256 Y CA -0.222 57.910 58.100 0.053 0.000 1.209 256 Y CB 0.242 38.655 38.460 -0.079 0.000 1.166 256 Y HN 0.574 nan 8.280 nan 0.000 0.531 257 S N -0.780 114.917 115.700 -0.004 0.000 2.382 257 S HA -0.153 4.313 4.470 -0.008 0.000 0.228 257 S C 1.577 175.821 174.600 -0.593 0.000 1.027 257 S CA 1.410 59.426 58.200 -0.305 0.000 0.991 257 S CB -0.148 62.876 63.200 -0.292 0.000 0.823 257 S HN 0.600 nan 8.310 nan 0.000 0.469 258 H N 1.344 120.342 119.070 -0.121 0.000 2.388 258 H HA 0.132 4.683 4.556 -0.008 0.000 0.304 258 H C 1.825 177.301 175.328 0.247 0.000 1.049 258 H CA 1.171 57.204 56.048 -0.024 0.000 1.371 258 H CB -0.339 29.324 29.762 -0.165 0.000 1.436 258 H HN 0.597 nan 8.280 nan 0.000 0.544 259 N N -0.166 118.846 118.700 0.519 0.000 2.515 259 N HA -0.058 4.677 4.740 -0.008 0.000 0.185 259 N C 0.595 176.351 175.510 0.411 0.000 1.109 259 N CA 0.483 53.883 53.050 0.584 0.000 0.903 259 N CB 0.088 38.934 38.487 0.598 0.000 0.969 259 N HN 0.104 nan 8.380 nan 0.000 0.450 260 F N 0.026 120.123 119.950 0.244 0.000 2.746 260 F HA 0.359 4.883 4.527 -0.005 0.000 0.320 260 F C 1.413 177.207 175.800 -0.011 0.000 1.097 260 F CA -0.071 58.003 58.000 0.124 0.000 1.195 260 F CB 0.905 39.871 39.000 -0.058 0.000 1.056 260 F HN 0.084 nan 8.300 nan 0.000 0.562 261 G N 1.379 110.165 108.800 -0.022 0.000 2.305 261 G HA2 -0.296 3.660 3.960 -0.008 0.000 0.287 261 G HA3 -0.296 3.660 3.960 -0.008 0.000 0.287 261 G C 0.366 175.123 174.900 -0.240 0.000 1.036 261 G CA 0.223 45.191 45.100 -0.219 0.000 0.887 261 G HN 0.229 nan 8.290 nan 0.000 0.505 262 L N -0.130 120.902 121.223 -0.318 0.000 2.928 262 L HA 0.433 4.768 4.340 -0.008 0.000 0.246 262 L C 1.967 178.735 176.870 -0.170 0.000 1.239 262 L CA -1.011 53.740 54.840 -0.147 0.000 1.035 262 L CB -1.051 40.952 42.059 -0.094 0.000 1.360 262 L HN 0.372 nan 8.230 nan 0.000 0.529 263 Y N 0.406 120.696 120.300 -0.016 0.000 2.029 263 Y HA -0.373 4.172 4.550 -0.008 0.000 0.269 263 Y C 2.135 178.016 175.900 -0.031 0.000 1.201 263 Y CA 2.105 60.170 58.100 -0.059 0.000 1.115 263 Y CB -0.886 37.538 38.460 -0.059 0.000 0.945 263 Y HN 0.556 nan 8.280 nan 0.000 0.497 264 N N -0.349 118.446 118.700 0.158 0.000 2.383 264 N HA -0.064 4.671 4.740 -0.008 0.000 0.192 264 N C 0.655 176.188 175.510 0.037 0.000 1.141 264 N CA 0.631 53.730 53.050 0.083 0.000 0.851 264 N CB -0.253 38.280 38.487 0.077 0.000 0.976 264 N HN 0.354 nan 8.380 nan 0.000 0.465 265 E N 0.718 120.931 120.200 0.022 0.000 2.472 265 E HA 0.092 4.437 4.350 -0.008 0.000 0.196 265 E C -0.255 176.321 176.600 -0.041 0.000 1.033 265 E CA -0.082 56.320 56.400 0.003 0.000 0.886 265 E CB 0.169 29.879 29.700 0.017 0.000 0.944 265 E HN 0.194 nan 8.360 nan 0.000 0.492 266 R N -0.067 120.407 120.500 -0.043 0.000 2.855 266 R HA -0.105 4.230 4.340 -0.008 0.000 0.288 266 R C -0.959 175.287 176.300 -0.089 0.000 0.942 266 R CA 0.199 56.261 56.100 -0.064 0.000 0.705 266 R CB -2.687 27.561 30.300 -0.087 0.000 1.791 266 R HN -0.094 nan 8.270 nan 0.000 0.478 267 V N 0.817 120.699 119.914 -0.053 0.000 2.376 267 V HA 0.863 4.978 4.120 -0.008 0.000 0.287 267 V C 0.935 177.105 176.094 0.127 0.000 1.015 267 V CA 0.050 62.335 62.300 -0.024 0.000 0.834 267 V CB 2.084 33.875 31.823 -0.054 0.000 1.001 267 V HN 0.754 nan 8.190 nan 0.000 0.428 268 G N 2.868 111.766 108.800 0.163 0.000 2.663 268 G HA2 0.908 4.863 3.960 -0.008 0.000 0.299 268 G HA3 0.908 4.863 3.960 -0.008 0.000 0.299 268 G C -1.496 173.567 174.900 0.271 0.000 1.372 268 G CA -0.088 45.118 45.100 0.177 0.000 0.781 268 G HN 1.118 nan 8.290 nan 0.000 0.491 269 A N -1.613 121.309 122.820 0.170 0.000 2.572 269 A HA 0.678 4.993 4.320 -0.008 0.000 0.295 269 A C -1.193 176.458 177.584 0.111 0.000 1.072 269 A CA -0.371 51.786 52.037 0.200 0.000 0.691 269 A CB 1.541 20.634 19.000 0.156 0.000 1.291 269 A HN 1.821 nan 8.150 nan 0.000 0.404 270 C N 1.797 121.181 119.300 0.141 0.000 2.316 270 C HA 0.774 5.230 4.460 -0.008 0.000 0.324 270 C C -0.024 175.037 174.990 0.119 0.000 1.226 270 C CA 0.013 59.108 59.018 0.128 0.000 1.450 270 C CB -0.414 27.414 27.740 0.146 0.000 2.123 270 C HN 0.809 nan 8.230 nan 0.000 0.454 271 T N 6.802 121.406 114.554 0.084 0.000 2.794 271 T HA 0.403 4.748 4.350 -0.008 0.000 0.280 271 T C -0.546 174.211 174.700 0.095 0.000 0.987 271 T CA -0.287 61.853 62.100 0.067 0.000 0.993 271 T CB 1.067 69.967 68.868 0.053 0.000 0.939 271 T HN 0.612 nan 8.240 nan 0.000 0.449 272 L N 4.881 126.131 121.223 0.045 0.000 2.287 272 L HA 0.693 5.028 4.340 -0.008 0.000 0.287 272 L C -0.362 176.533 176.870 0.042 0.000 1.022 272 L CA -0.742 54.123 54.840 0.043 0.000 0.814 272 L CB 1.268 43.327 42.059 0.001 0.000 1.217 272 L HN 0.497 nan 8.230 nan 0.000 0.420 273 V N 3.170 123.131 119.914 0.078 0.000 2.628 273 V HA 0.969 5.085 4.120 -0.008 0.000 0.306 273 V C -0.502 175.629 176.094 0.062 0.000 1.045 273 V CA -0.226 62.092 62.300 0.028 0.000 0.905 273 V CB 1.718 33.516 31.823 -0.041 0.000 0.997 273 V HN 0.874 nan 8.190 nan 0.000 0.436 274 A N 3.954 126.799 122.820 0.042 0.000 2.485 274 A HA 0.930 5.246 4.320 -0.008 0.000 0.292 274 A C 1.104 178.711 177.584 0.038 0.000 1.147 274 A CA -0.319 51.758 52.037 0.067 0.000 0.750 274 A CB 1.401 20.450 19.000 0.081 0.000 1.331 274 A HN 2.193 nan 8.150 nan 0.000 0.419 275 A N -0.233 122.616 122.820 0.047 0.000 2.084 275 A HA 0.192 4.507 4.320 -0.008 0.000 0.221 275 A C 0.564 178.154 177.584 0.011 0.000 1.161 275 A CA 2.455 54.509 52.037 0.028 0.000 0.653 275 A CB -0.905 18.114 19.000 0.032 0.000 0.802 275 A HN 1.202 nan 8.150 nan 0.000 0.457 276 D N -5.416 114.992 120.400 0.014 0.000 2.692 276 D HA 0.326 4.961 4.640 -0.008 0.000 0.290 276 D C 0.545 176.850 176.300 0.007 0.000 1.281 276 D CA 0.073 54.076 54.000 0.005 0.000 0.804 276 D CB 0.265 41.070 40.800 0.009 0.000 1.331 276 D HN -0.145 nan 8.370 nan 0.000 0.432 277 S N -0.679 115.021 115.700 0.001 0.000 2.359 277 S HA -0.313 4.152 4.470 -0.008 0.000 0.223 277 S C 1.517 176.128 174.600 0.019 0.000 1.039 277 S CA 2.128 60.329 58.200 0.001 0.000 1.042 277 S CB -0.525 62.674 63.200 -0.002 0.000 0.915 277 S HN 0.557 nan 8.310 nan 0.000 0.439 278 E N -0.640 119.575 120.200 0.025 0.000 2.110 278 E HA -0.128 4.217 4.350 -0.008 0.000 0.193 278 E C 1.878 178.509 176.600 0.052 0.000 0.988 278 E CA 1.636 58.058 56.400 0.036 0.000 0.804 278 E CB -0.303 29.415 29.700 0.031 0.000 0.745 278 E HN 0.636 nan 8.360 nan 0.000 0.458 279 T N 0.872 115.457 114.554 0.052 0.000 2.812 279 T HA -0.098 4.247 4.350 -0.008 0.000 0.264 279 T C 2.035 176.789 174.700 0.091 0.000 1.042 279 T CA 1.469 63.612 62.100 0.072 0.000 1.140 279 T CB -0.218 68.691 68.868 0.069 0.000 0.870 279 T HN 0.180 nan 8.240 nan 0.000 0.445 280 V N 1.527 121.482 119.914 0.069 0.000 2.490 280 V HA -0.125 3.991 4.120 -0.008 0.000 0.250 280 V C 1.956 178.116 176.094 0.109 0.000 1.061 280 V CA 1.535 63.877 62.300 0.070 0.000 1.064 280 V CB -0.773 31.047 31.823 -0.005 0.000 0.670 280 V HN 0.258 nan 8.190 nan 0.000 0.461 281 D N 0.153 120.612 120.400 0.098 0.000 2.224 281 D HA -0.072 4.563 4.640 -0.008 0.000 0.205 281 D C 2.282 178.678 176.300 0.160 0.000 0.965 281 D CA 1.182 55.265 54.000 0.138 0.000 0.852 281 D CB -0.145 40.709 40.800 0.091 0.000 0.947 281 D HN 0.434 nan 8.370 nan 0.000 0.494 282 R N 0.353 120.933 120.500 0.133 0.000 2.062 282 R HA 0.085 4.420 4.340 -0.008 0.000 0.226 282 R C 2.063 178.465 176.300 0.170 0.000 1.125 282 R CA 1.087 57.262 56.100 0.125 0.000 0.966 282 R CB -0.037 30.324 30.300 0.101 0.000 0.861 282 R HN 0.070 nan 8.270 nan 0.000 0.433 283 A N -0.025 122.922 122.820 0.213 0.000 1.930 283 A HA -0.154 4.162 4.320 -0.008 0.000 0.217 283 A C 1.870 179.630 177.584 0.295 0.000 1.175 283 A CA 0.937 53.168 52.037 0.324 0.000 0.627 283 A CB -0.603 18.602 19.000 0.341 0.000 0.815 283 A HN 0.466 nan 8.150 nan 0.000 0.443 284 F N 1.651 121.622 119.950 0.035 0.000 2.407 284 F HA -0.085 4.438 4.527 -0.007 0.000 0.299 284 F C 2.606 178.413 175.800 0.011 0.000 1.097 284 F CA 1.268 59.246 58.000 -0.037 0.000 1.422 284 F CB -0.166 38.817 39.000 -0.028 0.000 1.067 284 F HN 0.321 nan 8.300 nan 0.000 0.539 285 S N -0.867 114.862 115.700 0.049 0.000 2.402 285 S HA -0.167 4.298 4.470 -0.008 0.000 0.229 285 S C 1.828 176.407 174.600 -0.035 0.000 1.021 285 S CA 0.759 58.940 58.200 -0.032 0.000 0.974 285 S CB -0.436 62.788 63.200 0.040 0.000 0.800 285 S HN 0.416 nan 8.310 nan 0.000 0.484 286 Q N 0.498 120.345 119.800 0.080 0.000 2.187 286 Q HA 0.186 4.521 4.340 -0.008 0.000 0.199 286 Q C 2.080 178.194 176.000 0.190 0.000 0.957 286 Q CA 0.937 56.833 55.803 0.155 0.000 0.857 286 Q CB -0.411 28.490 28.738 0.272 0.000 0.929 286 Q HN 0.700 nan 8.270 nan 0.000 0.453 287 M N 0.569 120.209 119.600 0.068 0.000 2.159 287 M HA -0.178 4.297 4.480 -0.008 0.000 0.263 287 M C 1.693 177.851 176.300 -0.237 0.000 1.063 287 M CA 1.506 56.723 55.300 -0.139 0.000 1.110 287 M CB 0.133 32.450 32.600 -0.472 0.000 1.374 287 M HN -0.020 nan 8.290 nan 0.000 0.411 288 K N -0.090 120.075 120.400 -0.391 0.000 2.103 288 K HA -0.031 4.285 4.320 -0.008 0.000 0.204 288 K C 1.985 178.468 176.600 -0.196 0.000 1.052 288 K CA 1.201 57.279 56.287 -0.348 0.000 0.945 288 K CB -0.246 32.015 32.500 -0.399 0.000 0.722 288 K HN 0.408 nan 8.250 nan 0.000 0.443 289 A N 1.680 124.425 122.820 -0.125 0.000 1.978 289 A HA -0.140 4.175 4.320 -0.008 0.000 0.220 289 A C 2.340 179.880 177.584 -0.073 0.000 1.170 289 A CA 1.867 53.855 52.037 -0.081 0.000 0.636 289 A CB -0.547 18.432 19.000 -0.036 0.000 0.810 289 A HN 0.335 nan 8.150 nan 0.000 0.448 290 A N -0.308 122.487 122.820 -0.042 0.000 1.969 290 A HA 0.007 4.323 4.320 -0.008 0.000 0.218 290 A C 2.070 179.588 177.584 -0.111 0.000 1.169 290 A CA 1.349 53.370 52.037 -0.027 0.000 0.635 290 A CB -0.488 18.553 19.000 0.068 0.000 0.810 290 A HN 0.501 nan 8.150 nan 0.000 0.445 291 I N -1.170 119.284 120.570 -0.194 0.000 2.233 291 I HA -0.186 3.979 4.170 -0.008 0.000 0.243 291 I C 2.609 178.437 176.117 -0.481 0.000 1.093 291 I CA 1.361 62.417 61.300 -0.406 0.000 1.380 291 I CB -0.197 37.591 38.000 -0.354 0.000 1.067 291 I HN 0.223 nan 8.210 nan 0.000 0.413 292 R N 1.885 122.208 120.500 -0.295 0.000 2.105 292 R HA -0.097 4.238 4.340 -0.008 0.000 0.239 292 R C 1.774 177.963 176.300 -0.184 0.000 1.135 292 R CA 1.837 57.800 56.100 -0.229 0.000 0.967 292 R CB -0.644 29.557 30.300 -0.165 0.000 0.861 292 R HN 0.357 nan 8.270 nan 0.000 0.442 293 A N -0.415 122.315 122.820 -0.151 0.000 2.307 293 A HA 0.136 4.452 4.320 -0.008 0.000 0.218 293 A C 1.343 178.875 177.584 -0.088 0.000 1.228 293 A CA 0.321 52.299 52.037 -0.098 0.000 0.857 293 A CB -0.374 18.588 19.000 -0.063 0.000 0.897 293 A HN 0.393 nan 8.150 nan 0.000 0.495 294 N N -0.699 117.912 118.700 -0.149 0.000 3.039 294 N HA 0.046 4.781 4.740 -0.008 0.000 0.231 294 N C 0.936 176.424 175.510 -0.037 0.000 1.053 294 N CA 1.492 54.496 53.050 -0.077 0.000 1.191 294 N CB 0.025 38.476 38.487 -0.060 0.000 1.597 294 N HN 0.411 nan 8.380 nan 0.000 0.585 295 Y N -1.388 118.907 120.300 -0.008 0.000 2.500 295 Y HA 0.578 5.124 4.550 -0.008 0.000 0.246 295 Y C 1.266 177.160 175.900 -0.010 0.000 1.146 295 Y CA 0.389 58.487 58.100 -0.004 0.000 1.230 295 Y CB 0.019 38.480 38.460 0.002 0.000 1.214 295 Y HN 0.128 nan 8.280 nan 0.000 0.526 296 S N 0.945 116.461 115.700 -0.307 0.000 1.476 296 S HA -0.311 4.154 4.470 -0.008 0.000 0.242 296 S C -0.106 174.378 174.600 -0.192 0.000 0.711 296 S CA 1.961 60.029 58.200 -0.221 0.000 1.268 296 S CB -1.852 61.279 63.200 -0.116 0.000 1.523 296 S HN 1.021 nan 8.310 nan 0.000 0.510 297 N N 0.851 119.553 118.700 0.003 0.000 2.710 297 N HA 0.693 5.429 4.740 -0.008 0.000 0.257 297 N C -3.349 172.349 175.510 0.313 0.000 1.327 297 N CA -1.103 52.012 53.050 0.107 0.000 0.861 297 N CB 1.519 40.034 38.487 0.047 0.000 1.532 297 N HN 0.296 nan 8.380 nan 0.000 0.499 298 P HA 0.457 nan 4.420 nan 0.000 0.283 298 P C -2.718 174.596 177.300 0.023 0.000 1.271 298 P CA -1.547 61.645 63.100 0.153 0.000 0.841 298 P CB 0.144 31.908 31.700 0.107 0.000 1.122 299 P HA 0.017 nan 4.420 nan 0.000 0.258 299 P C 0.622 177.870 177.300 -0.087 0.000 1.187 299 P CA 0.435 63.496 63.100 -0.066 0.000 0.767 299 P CB -0.102 31.540 31.700 -0.096 0.000 0.770 300 A N 3.294 126.085 122.820 -0.049 0.000 1.930 300 A HA -0.192 4.123 4.320 -0.008 0.000 0.215 300 A C 2.026 179.569 177.584 -0.069 0.000 1.176 300 A CA 1.388 53.383 52.037 -0.070 0.000 0.632 300 A CB -1.266 17.717 19.000 -0.029 0.000 0.819 300 A HN 0.586 nan 8.150 nan 0.000 0.445 301 H N -0.147 118.855 119.070 -0.115 0.000 2.270 301 H HA -0.051 4.500 4.556 -0.007 0.000 0.299 301 H C 2.226 177.471 175.328 -0.137 0.000 1.077 301 H CA 2.236 58.221 56.048 -0.105 0.000 1.294 301 H CB -0.562 29.153 29.762 -0.078 0.000 1.371 301 H HN 0.330 nan 8.280 nan 0.000 0.491 302 G N -0.346 108.364 108.800 -0.150 0.000 2.418 302 G HA2 -0.244 3.711 3.960 -0.008 0.000 0.217 302 G HA3 -0.244 3.711 3.960 -0.008 0.000 0.217 302 G C 1.859 176.540 174.900 -0.365 0.000 1.158 302 G CA 0.937 45.888 45.100 -0.249 0.000 0.771 302 G HN 0.610 nan 8.290 nan 0.000 0.545 303 A N 0.432 123.006 122.820 -0.410 0.000 2.014 303 A HA 0.134 4.450 4.320 -0.008 0.000 0.218 303 A C 2.645 179.981 177.584 -0.413 0.000 1.163 303 A CA 1.972 53.638 52.037 -0.619 0.000 0.652 303 A CB -0.361 18.041 19.000 -0.996 0.000 0.808 303 A HN 0.290 nan 8.150 nan 0.000 0.449 304 S N -0.468 115.047 115.700 -0.308 0.000 2.383 304 S HA -0.110 4.355 4.470 -0.008 0.000 0.227 304 S C 1.877 176.340 174.600 -0.228 0.000 1.026 304 S CA 1.303 59.380 58.200 -0.205 0.000 0.981 304 S CB -0.331 62.779 63.200 -0.150 0.000 0.818 304 S HN 0.352 nan 8.310 nan 0.000 0.472 305 V N 1.449 121.166 119.914 -0.328 0.000 2.343 305 V HA -0.143 3.972 4.120 -0.008 0.000 0.247 305 V C 2.284 178.164 176.094 -0.356 0.000 1.051 305 V CA 1.471 63.584 62.300 -0.312 0.000 1.036 305 V CB -0.629 30.980 31.823 -0.356 0.000 0.654 305 V HN 0.338 nan 8.190 nan 0.000 0.451 306 V N 0.147 119.751 119.914 -0.516 0.000 2.343 306 V HA -0.225 3.890 4.120 -0.008 0.000 0.247 306 V C 2.633 178.451 176.094 -0.460 0.000 1.051 306 V CA 1.944 63.766 62.300 -0.798 0.000 1.036 306 V CB -1.005 30.159 31.823 -1.099 0.000 0.654 306 V HN 0.566 nan 8.190 nan 0.000 0.451 307 A N -0.554 122.130 122.820 -0.226 0.000 1.969 307 A HA -0.173 4.142 4.320 -0.008 0.000 0.218 307 A C 2.382 179.880 177.584 -0.144 0.000 1.169 307 A CA 2.221 54.180 52.037 -0.130 0.000 0.635 307 A CB -0.759 18.228 19.000 -0.020 0.000 0.810 307 A HN 0.491 nan 8.150 nan 0.000 0.445 308 T N 0.277 114.735 114.554 -0.160 0.000 2.737 308 T HA -0.047 4.299 4.350 -0.008 0.000 0.265 308 T C 1.809 176.402 174.700 -0.178 0.000 1.038 308 T CA 1.411 63.403 62.100 -0.180 0.000 1.144 308 T CB -0.345 68.414 68.868 -0.181 0.000 0.866 308 T HN 0.413 nan 8.240 nan 0.000 0.434 309 I N 0.805 121.280 120.570 -0.158 0.000 2.113 309 I HA -0.134 4.031 4.170 -0.008 0.000 0.238 309 I C 2.263 178.337 176.117 -0.072 0.000 1.070 309 I CA 1.328 62.573 61.300 -0.092 0.000 1.332 309 I CB -0.387 37.585 38.000 -0.046 0.000 1.044 309 I HN 0.176 nan 8.210 nan 0.000 0.402 310 L N 0.407 121.554 121.223 -0.126 0.000 2.261 310 L HA -0.184 4.151 4.340 -0.008 0.000 0.216 310 L C 2.461 179.295 176.870 -0.059 0.000 1.114 310 L CA 1.559 56.346 54.840 -0.088 0.000 0.777 310 L CB -0.510 41.454 42.059 -0.159 0.000 0.910 310 L HN 0.408 nan 8.230 nan 0.000 0.440 311 S N -2.636 113.015 115.700 -0.082 0.000 2.524 311 S HA 0.071 4.537 4.470 -0.008 0.000 0.215 311 S C 0.650 175.211 174.600 -0.064 0.000 0.986 311 S CA -0.517 57.644 58.200 -0.066 0.000 0.911 311 S CB -0.105 63.052 63.200 -0.072 0.000 0.805 311 S HN 0.372 nan 8.310 nan 0.000 0.501 312 N N 2.222 120.875 118.700 -0.078 0.000 2.469 312 N HA 0.214 4.949 4.740 -0.008 0.000 0.253 312 N C -0.714 174.775 175.510 -0.036 0.000 0.970 312 N CA -0.404 52.599 53.050 -0.078 0.000 0.940 312 N CB 1.407 39.812 38.487 -0.136 0.000 1.128 312 N HN 0.149 nan 8.380 nan 0.000 0.503 313 D N 2.012 122.399 120.400 -0.020 0.000 2.228 313 D HA -0.172 4.463 4.640 -0.008 0.000 0.203 313 D C 1.768 178.070 176.300 0.005 0.000 0.988 313 D CA 0.900 54.900 54.000 -0.000 0.000 0.864 313 D CB 0.196 40.994 40.800 -0.004 0.000 0.928 313 D HN 0.609 nan 8.370 nan 0.000 0.469 314 A N 1.017 123.833 122.820 -0.006 0.000 1.841 314 A HA -0.103 4.213 4.320 -0.008 0.000 0.214 314 A C 2.418 180.009 177.584 0.011 0.000 1.195 314 A CA 0.717 52.753 52.037 -0.002 0.000 0.611 314 A CB -0.841 18.153 19.000 -0.011 0.000 0.835 314 A HN 0.170 nan 8.150 nan 0.000 0.443 315 L N -1.003 120.222 121.223 0.005 0.000 2.079 315 L HA -0.200 4.136 4.340 -0.008 0.000 0.210 315 L C 2.853 179.781 176.870 0.097 0.000 1.081 315 L CA 1.784 56.641 54.840 0.028 0.000 0.752 315 L CB -0.427 41.623 42.059 -0.015 0.000 0.896 315 L HN 0.487 nan 8.230 nan 0.000 0.433 316 R N 0.014 120.576 120.500 0.103 0.000 2.090 316 R HA -0.127 4.208 4.340 -0.008 0.000 0.228 316 R C 2.331 178.734 176.300 0.172 0.000 1.110 316 R CA 1.160 57.390 56.100 0.216 0.000 0.973 316 R CB -0.117 30.277 30.300 0.157 0.000 0.869 316 R HN 0.323 nan 8.270 nan 0.000 0.440 317 A N 1.114 123.974 122.820 0.067 0.000 1.877 317 A HA -0.143 4.172 4.320 -0.008 0.000 0.216 317 A C 2.099 179.670 177.584 -0.021 0.000 1.186 317 A CA 1.364 53.404 52.037 0.004 0.000 0.620 317 A CB -0.447 18.549 19.000 -0.005 0.000 0.822 317 A HN 0.333 nan 8.150 nan 0.000 0.443 318 I N -2.417 118.162 120.570 0.016 0.000 2.252 318 I HA -0.231 3.934 4.170 -0.008 0.000 0.245 318 I C 2.398 178.514 176.117 -0.003 0.000 1.102 318 I CA 1.423 62.724 61.300 0.002 0.000 1.385 318 I CB -0.348 37.668 38.000 0.028 0.000 1.064 318 I HN 0.732 nan 8.210 nan 0.000 0.414 319 W N 2.418 123.651 121.300 -0.112 0.000 2.355 319 W HA -0.206 4.453 4.660 -0.003 0.000 0.309 319 W C 2.280 178.671 176.519 -0.214 0.000 1.206 319 W CA 1.553 58.786 57.345 -0.186 0.000 1.284 319 W CB -0.384 28.937 29.460 -0.232 0.000 1.145 319 W HN 0.065 nan 8.180 nan 0.000 0.502 320 E N -0.407 119.410 120.200 -0.640 0.000 2.118 320 E HA -0.293 4.053 4.350 -0.008 0.000 0.195 320 E C 2.194 178.476 176.600 -0.530 0.000 0.992 320 E CA 1.401 57.328 56.400 -0.789 0.000 0.804 320 E CB -0.285 29.150 29.700 -0.443 0.000 0.741 320 E HN 0.244 nan 8.360 nan 0.000 0.458 321 Q N 0.618 120.221 119.800 -0.328 0.000 2.079 321 Q HA -0.146 4.190 4.340 -0.008 0.000 0.200 321 Q C 1.828 177.671 176.000 -0.261 0.000 0.974 321 Q CA 1.206 56.863 55.803 -0.243 0.000 0.840 321 Q CB 0.005 28.654 28.738 -0.148 0.000 0.898 321 Q HN 0.402 nan 8.270 nan 0.000 0.430 322 E N 0.086 120.126 120.200 -0.266 0.000 2.110 322 E HA -0.192 4.154 4.350 -0.008 0.000 0.193 322 E C 1.946 178.341 176.600 -0.342 0.000 0.988 322 E CA 0.782 57.045 56.400 -0.227 0.000 0.804 322 E CB -0.086 29.532 29.700 -0.138 0.000 0.745 322 E HN 0.122 nan 8.360 nan 0.000 0.458 323 L N 0.906 121.807 121.223 -0.536 0.000 2.109 323 L HA -0.088 4.248 4.340 -0.008 0.000 0.207 323 L C 2.198 178.750 176.870 -0.530 0.000 1.086 323 L CA 1.767 56.244 54.840 -0.605 0.000 0.760 323 L CB -0.568 40.993 42.059 -0.831 0.000 0.910 323 L HN -0.024 nan 8.230 nan 0.000 0.437 324 T N -0.355 113.941 114.554 -0.430 0.000 2.746 324 T HA -0.154 4.191 4.350 -0.008 0.000 0.267 324 T C 1.415 175.958 174.700 -0.262 0.000 1.039 324 T CA 1.619 63.529 62.100 -0.317 0.000 1.142 324 T CB -0.278 68.441 68.868 -0.249 0.000 0.866 324 T HN 0.374 nan 8.240 nan 0.000 0.444 325 D N 0.828 121.088 120.400 -0.234 0.000 2.117 325 D HA 0.020 4.656 4.640 -0.008 0.000 0.198 325 D C 2.109 178.305 176.300 -0.174 0.000 0.982 325 D CA 0.892 54.797 54.000 -0.159 0.000 0.828 325 D CB -0.293 40.439 40.800 -0.113 0.000 0.967 325 D HN 0.375 nan 8.370 nan 0.000 0.464 326 M N 0.004 119.409 119.600 -0.325 0.000 2.086 326 M HA -0.138 4.337 4.480 -0.008 0.000 0.261 326 M C 2.352 178.433 176.300 -0.365 0.000 1.067 326 M CA 1.185 56.190 55.300 -0.492 0.000 1.116 326 M CB -0.223 31.848 32.600 -0.881 0.000 1.348 326 M HN -0.067 nan 8.290 nan 0.000 0.407 327 R N 0.621 120.841 120.500 -0.468 0.000 2.091 327 R HA -0.208 4.128 4.340 -0.008 0.000 0.238 327 R C 1.973 178.195 176.300 -0.130 0.000 1.136 327 R CA 1.904 57.815 56.100 -0.315 0.000 0.959 327 R CB -0.191 29.913 30.300 -0.327 0.000 0.856 327 R HN 0.504 nan 8.270 nan 0.000 0.437 328 Q N -0.469 119.261 119.800 -0.117 0.000 2.172 328 Q HA -0.121 4.214 4.340 -0.008 0.000 0.200 328 Q C 2.210 178.202 176.000 -0.013 0.000 0.964 328 Q CA 1.055 56.823 55.803 -0.057 0.000 0.855 328 Q CB -0.083 28.618 28.738 -0.061 0.000 0.918 328 Q HN 0.286 nan 8.270 nan 0.000 0.444 329 R N 0.786 121.296 120.500 0.016 0.000 2.081 329 R HA -0.144 4.192 4.340 -0.008 0.000 0.235 329 R C 1.970 178.315 176.300 0.076 0.000 1.131 329 R CA 1.221 57.364 56.100 0.073 0.000 0.960 329 R CB -0.150 30.256 30.300 0.178 0.000 0.856 329 R HN 0.257 nan 8.270 nan 0.000 0.436 330 I N 0.743 121.368 120.570 0.093 0.000 2.252 330 I HA -0.265 3.901 4.170 -0.008 0.000 0.245 330 I C 2.453 178.589 176.117 0.032 0.000 1.102 330 I CA 1.288 62.632 61.300 0.074 0.000 1.385 330 I CB -0.196 37.869 38.000 0.109 0.000 1.064 330 I HN 0.258 nan 8.210 nan 0.000 0.414 331 Q N 0.200 120.013 119.800 0.022 0.000 2.084 331 Q HA -0.228 4.107 4.340 -0.008 0.000 0.202 331 Q C 2.348 178.358 176.000 0.017 0.000 0.978 331 Q CA 1.387 57.199 55.803 0.016 0.000 0.844 331 Q CB -0.132 28.610 28.738 0.006 0.000 0.898 331 Q HN 0.289 nan 8.270 nan 0.000 0.426 332 R N 0.087 120.596 120.500 0.015 0.000 2.083 332 R HA -0.074 4.261 4.340 -0.008 0.000 0.237 332 R C 2.091 178.404 176.300 0.021 0.000 1.137 332 R CA 1.435 57.544 56.100 0.015 0.000 0.951 332 R CB -0.324 29.984 30.300 0.013 0.000 0.851 332 R HN 0.250 nan 8.270 nan 0.000 0.434 333 M N 0.220 119.831 119.600 0.018 0.000 2.229 333 M HA -0.075 4.400 4.480 -0.008 0.000 0.264 333 M C 1.890 178.210 176.300 0.033 0.000 1.063 333 M CA 1.505 56.812 55.300 0.013 0.000 1.114 333 M CB -0.674 31.914 32.600 -0.019 0.000 1.387 333 M HN 0.112 nan 8.290 nan 0.000 0.420 334 R N -0.206 120.311 120.500 0.029 0.000 2.062 334 R HA -0.149 4.186 4.340 -0.008 0.000 0.231 334 R C 2.244 178.589 176.300 0.075 0.000 1.136 334 R CA 1.307 57.441 56.100 0.056 0.000 0.948 334 R CB -0.418 29.904 30.300 0.037 0.000 0.845 334 R HN 0.360 nan 8.270 nan 0.000 0.430 335 Q N 0.719 120.545 119.800 0.043 0.000 2.050 335 Q HA -0.150 4.185 4.340 -0.008 0.000 0.202 335 Q C 2.020 178.035 176.000 0.025 0.000 0.980 335 Q CA 1.270 57.089 55.803 0.027 0.000 0.840 335 Q CB -0.238 28.509 28.738 0.015 0.000 0.898 335 Q HN 0.145 nan 8.270 nan 0.000 0.424 336 L N -0.415 120.830 121.223 0.037 0.000 2.191 336 L HA -0.096 4.240 4.340 -0.008 0.000 0.212 336 L C 1.808 178.714 176.870 0.060 0.000 1.103 336 L CA 1.403 56.263 54.840 0.033 0.000 0.769 336 L CB -0.406 41.673 42.059 0.034 0.000 0.908 336 L HN 0.212 nan 8.230 nan 0.000 0.438 337 F N -0.377 119.521 119.950 -0.087 0.000 2.113 337 F HA -0.138 4.384 4.527 -0.009 0.000 0.297 337 F C 2.387 178.086 175.800 -0.167 0.000 1.103 337 F CA 1.928 59.850 58.000 -0.130 0.000 1.248 337 F CB -0.700 38.220 39.000 -0.134 0.000 0.999 337 F HN 0.026 nan 8.300 nan 0.000 0.475 338 V N -0.929 118.889 119.914 -0.161 0.000 2.667 338 V HA -0.179 3.936 4.120 -0.008 0.000 0.252 338 V C 1.796 177.766 176.094 -0.206 0.000 1.065 338 V CA 2.286 64.413 62.300 -0.288 0.000 1.083 338 V CB -1.176 30.567 31.823 -0.133 0.000 0.692 338 V HN 0.412 nan 8.190 nan 0.000 0.468 339 N N 0.841 119.470 118.700 -0.119 0.000 2.080 339 N HA -0.130 4.605 4.740 -0.008 0.000 0.189 339 N C 1.857 177.301 175.510 -0.111 0.000 1.036 339 N CA 2.101 55.098 53.050 -0.087 0.000 0.846 339 N CB -0.409 38.049 38.487 -0.047 0.000 1.015 339 N HN 0.528 nan 8.380 nan 0.000 0.423 340 T N 1.237 115.716 114.554 -0.125 0.000 2.759 340 T HA -0.101 4.244 4.350 -0.008 0.000 0.269 340 T C 1.703 176.283 174.700 -0.199 0.000 1.042 340 T CA 0.655 62.676 62.100 -0.131 0.000 1.140 340 T CB -0.192 68.614 68.868 -0.103 0.000 0.864 340 T HN 0.048 nan 8.240 nan 0.000 0.455 341 L N 0.996 122.015 121.223 -0.339 0.000 2.017 341 L HA -0.028 4.308 4.340 -0.008 0.000 0.208 341 L C 2.536 179.288 176.870 -0.197 0.000 1.073 341 L CA 1.716 56.319 54.840 -0.396 0.000 0.745 341 L CB -1.245 40.372 42.059 -0.736 0.000 0.894 341 L HN 0.133 nan 8.230 nan 0.000 0.432 342 Q N -0.377 119.339 119.800 -0.139 0.000 2.084 342 Q HA -0.179 4.156 4.340 -0.008 0.000 0.202 342 Q C 2.219 178.186 176.000 -0.054 0.000 0.978 342 Q CA 1.460 57.226 55.803 -0.062 0.000 0.844 342 Q CB -0.195 28.516 28.738 -0.046 0.000 0.898 342 Q HN 0.521 nan 8.270 nan 0.000 0.426 343 E N -0.160 120.001 120.200 -0.066 0.000 2.077 343 E HA -0.135 4.211 4.350 -0.008 0.000 0.193 343 E C 1.247 177.817 176.600 -0.050 0.000 0.989 343 E CA 0.870 57.240 56.400 -0.051 0.000 0.800 343 E CB 0.120 29.791 29.700 -0.049 0.000 0.746 343 E HN 0.097 nan 8.360 nan 0.000 0.452 344 K N -0.636 119.722 120.400 -0.070 0.000 2.525 344 K HA 0.073 4.389 4.320 -0.008 0.000 0.192 344 K C 1.035 177.608 176.600 -0.046 0.000 1.029 344 K CA 0.779 57.030 56.287 -0.060 0.000 1.029 344 K CB 0.741 33.193 32.500 -0.081 0.000 0.814 344 K HN 0.299 nan 8.250 nan 0.000 0.503 345 G N 0.332 109.109 108.800 -0.039 0.000 2.175 345 G HA2 -0.194 3.762 3.960 -0.008 0.000 0.182 345 G HA3 -0.194 3.762 3.960 -0.008 0.000 0.182 345 G C 0.181 175.080 174.900 -0.002 0.000 1.003 345 G CA -0.196 44.894 45.100 -0.016 0.000 0.666 345 G HN 0.436 nan 8.290 nan 0.000 0.506 346 A N 0.450 123.265 122.820 -0.008 0.000 2.537 346 A HA 0.459 4.774 4.320 -0.008 0.000 0.260 346 A C 1.315 178.954 177.584 0.092 0.000 1.082 346 A CA 1.256 53.331 52.037 0.062 0.000 0.765 346 A CB -0.172 18.884 19.000 0.093 0.000 1.019 346 A HN 0.892 nan 8.150 nan 0.000 0.507 347 N N 1.899 120.652 118.700 0.089 0.000 2.247 347 N HA -0.166 4.569 4.740 -0.008 0.000 0.189 347 N C 0.790 176.324 175.510 0.039 0.000 1.009 347 N CA 1.837 54.923 53.050 0.059 0.000 0.872 347 N CB 0.015 38.536 38.487 0.058 0.000 0.980 347 N HN 0.753 nan 8.380 nan 0.000 0.436 348 R N -0.515 120.013 120.500 0.047 0.000 2.832 348 R HA 0.241 4.577 4.340 -0.008 0.000 0.271 348 R C -1.513 174.734 176.300 -0.089 0.000 0.996 348 R CA -0.783 55.251 56.100 -0.110 0.000 0.977 348 R CB 1.176 31.249 30.300 -0.379 0.000 1.168 348 R HN 0.100 nan 8.270 nan 0.000 0.482 349 D N 1.368 121.705 120.400 -0.104 0.000 2.339 349 D HA 0.061 4.697 4.640 -0.008 0.000 0.256 349 D C -0.602 175.627 176.300 -0.119 0.000 1.214 349 D CA 0.129 54.115 54.000 -0.023 0.000 0.877 349 D CB 0.404 41.223 40.800 0.031 0.000 1.111 349 D HN 0.395 nan 8.370 nan 0.000 0.478 350 F N 1.911 121.792 119.950 -0.115 0.000 2.708 350 F HA 0.109 4.632 4.527 -0.008 0.000 0.300 350 F C 2.203 177.681 175.800 -0.536 0.000 1.118 350 F CA -0.326 57.437 58.000 -0.394 0.000 1.307 350 F CB 0.178 38.937 39.000 -0.402 0.000 0.986 350 F HN 0.433 nan 8.300 nan 0.000 0.522 351 S N 0.288 115.938 115.700 -0.083 0.000 2.442 351 S HA -0.258 4.207 4.470 -0.008 0.000 0.236 351 S C 2.030 176.600 174.600 -0.051 0.000 1.007 351 S CA 1.055 59.225 58.200 -0.051 0.000 0.965 351 S CB -1.202 62.018 63.200 0.033 0.000 0.773 351 S HN 0.493 nan 8.310 nan 0.000 0.504 352 F N 1.608 121.641 119.950 0.138 0.000 2.307 352 F HA 0.089 4.611 4.527 -0.007 0.000 0.301 352 F C 1.792 177.679 175.800 0.146 0.000 1.076 352 F CA -0.034 58.053 58.000 0.145 0.000 1.383 352 F CB -0.834 38.278 39.000 0.187 0.000 1.055 352 F HN 0.130 nan 8.300 nan 0.000 0.526 353 I N 1.326 121.722 120.570 -0.290 0.000 2.286 353 I HA -0.260 3.906 4.170 -0.008 0.000 0.248 353 I C 2.461 178.614 176.117 0.060 0.000 1.115 353 I CA 1.474 62.749 61.300 -0.042 0.000 1.392 353 I CB -0.818 37.138 38.000 -0.074 0.000 1.065 353 I HN 0.294 nan 8.210 nan 0.000 0.418 354 I N 0.549 121.138 120.570 0.033 0.000 2.493 354 I HA -0.245 3.920 4.170 -0.008 0.000 0.254 354 I C 2.227 178.389 176.117 0.075 0.000 1.160 354 I CA 1.044 62.374 61.300 0.050 0.000 1.445 354 I CB -0.322 37.697 38.000 0.033 0.000 1.086 354 I HN 0.180 nan 8.210 nan 0.000 0.433 355 K N 0.453 120.919 120.400 0.110 0.000 2.217 355 K HA -0.031 4.285 4.320 -0.008 0.000 0.202 355 K C 0.741 177.415 176.600 0.124 0.000 1.051 355 K CA 0.584 56.943 56.287 0.120 0.000 0.952 355 K CB 0.013 32.606 32.500 0.155 0.000 0.736 355 K HN 0.385 nan 8.250 nan 0.000 0.453 356 Q N 0.631 120.520 119.800 0.148 0.000 2.317 356 Q HA 0.186 4.522 4.340 -0.008 0.000 0.229 356 Q C -0.811 175.246 176.000 0.095 0.000 0.984 356 Q CA -0.191 55.695 55.803 0.139 0.000 0.911 356 Q CB 1.118 29.970 28.738 0.189 0.000 1.217 356 Q HN 0.149 nan 8.270 nan 0.000 0.501 357 N N -0.676 118.073 118.700 0.081 0.000 2.272 357 N HA 0.641 5.376 4.740 -0.008 0.000 0.305 357 N C -0.484 175.032 175.510 0.009 0.000 1.103 357 N CA -0.137 52.951 53.050 0.063 0.000 0.791 357 N CB 1.956 40.499 38.487 0.092 0.000 1.356 357 N HN 0.769 nan 8.380 nan 0.000 0.486 358 G N 0.524 109.333 108.800 0.014 0.000 2.632 358 G HA2 -0.284 3.672 3.960 -0.008 0.000 0.224 358 G HA3 -0.284 3.672 3.960 -0.008 0.000 0.224 358 G C 0.390 175.174 174.900 -0.193 0.000 1.341 358 G CA -0.138 44.923 45.100 -0.066 0.000 0.880 358 G HN 0.507 nan 8.290 nan 0.000 0.566 359 M N -0.420 118.876 119.600 -0.507 0.000 2.514 359 M HA 0.331 4.806 4.480 -0.008 0.000 0.258 359 M C 0.157 175.981 176.300 -0.794 0.000 1.119 359 M CA 0.889 55.799 55.300 -0.651 0.000 1.111 359 M CB 0.162 32.222 32.600 -0.899 0.000 1.390 359 M HN 0.202 nan 8.290 nan 0.000 0.475 360 F N -0.301 119.545 119.950 -0.173 0.000 2.458 360 F HA 0.578 5.101 4.527 -0.006 0.000 0.330 360 F C 0.239 175.986 175.800 -0.089 0.000 1.082 360 F CA -1.150 56.769 58.000 -0.135 0.000 0.995 360 F CB 1.634 40.521 39.000 -0.188 0.000 1.170 360 F HN -0.282 nan 8.300 nan 0.000 0.478 361 S N 1.178 116.986 115.700 0.180 0.000 2.537 361 S HA 0.544 5.010 4.470 -0.008 0.000 0.270 361 S C -1.608 173.143 174.600 0.252 0.000 1.142 361 S CA -0.612 57.684 58.200 0.159 0.000 0.870 361 S CB 1.014 64.344 63.200 0.216 0.000 1.112 361 S HN 0.246 nan 8.310 nan 0.000 0.466 362 F N 3.076 123.086 119.950 0.101 0.000 2.444 362 F HA 0.204 4.726 4.527 -0.007 0.000 0.360 362 F C 1.988 177.928 175.800 0.232 0.000 1.106 362 F CA -1.094 56.960 58.000 0.089 0.000 1.170 362 F CB 0.787 39.769 39.000 -0.030 0.000 1.113 362 F HN 0.705 nan 8.300 nan 0.000 0.521 363 S N 1.666 117.623 115.700 0.427 0.000 2.474 363 S HA 0.046 4.511 4.470 -0.008 0.000 0.235 363 S C 1.526 176.426 174.600 0.501 0.000 0.997 363 S CA 0.520 59.002 58.200 0.471 0.000 0.949 363 S CB -0.595 62.812 63.200 0.346 0.000 0.766 363 S HN 1.262 nan 8.310 nan 0.000 0.517 364 G N 0.464 109.433 108.800 0.281 0.000 2.204 364 G HA2 -0.144 3.812 3.960 -0.008 0.000 0.244 364 G HA3 -0.144 3.812 3.960 -0.008 0.000 0.244 364 G C -0.434 174.553 174.900 0.145 0.000 1.062 364 G CA 0.079 45.277 45.100 0.163 0.000 0.798 364 G HN 0.424 nan 8.290 nan 0.000 0.496 365 L N 0.098 121.390 121.223 0.115 0.000 2.330 365 L HA 0.767 5.103 4.340 -0.008 0.000 0.271 365 L C 1.093 177.979 176.870 0.027 0.000 1.013 365 L CA -0.524 54.373 54.840 0.095 0.000 0.816 365 L CB 1.531 43.660 42.059 0.117 0.000 1.287 365 L HN 0.130 nan 8.230 nan 0.000 0.435 366 T N 1.465 116.038 114.554 0.032 0.000 2.868 366 T HA 0.075 4.421 4.350 -0.008 0.000 0.292 366 T C 1.248 175.949 174.700 0.001 0.000 1.028 366 T CA -0.302 61.803 62.100 0.009 0.000 1.059 366 T CB 0.678 69.560 68.868 0.023 0.000 0.991 366 T HN 0.512 nan 8.240 nan 0.000 0.531 367 K N 1.597 121.991 120.400 -0.011 0.000 2.103 367 K HA -0.160 4.156 4.320 -0.008 0.000 0.207 367 K C 1.503 178.106 176.600 0.004 0.000 1.048 367 K CA 1.828 58.110 56.287 -0.009 0.000 0.930 367 K CB 0.008 32.501 32.500 -0.012 0.000 0.716 367 K HN 0.527 nan 8.250 nan 0.000 0.444 368 E N 0.462 120.668 120.200 0.011 0.000 2.158 368 E HA -0.078 4.267 4.350 -0.008 0.000 0.191 368 E C 2.145 178.764 176.600 0.032 0.000 0.982 368 E CA 0.868 57.278 56.400 0.017 0.000 0.823 368 E CB 0.013 29.723 29.700 0.017 0.000 0.766 368 E HN 0.376 nan 8.360 nan 0.000 0.468 369 Q N 0.062 119.887 119.800 0.042 0.000 2.079 369 Q HA -0.101 4.234 4.340 -0.008 0.000 0.200 369 Q C 2.186 178.222 176.000 0.061 0.000 0.974 369 Q CA 1.289 57.130 55.803 0.063 0.000 0.840 369 Q CB -0.028 28.752 28.738 0.070 0.000 0.898 369 Q HN 0.162 nan 8.270 nan 0.000 0.430 370 V N 1.233 121.171 119.914 0.040 0.000 2.407 370 V HA -0.248 3.867 4.120 -0.008 0.000 0.248 370 V C 2.140 178.237 176.094 0.005 0.000 1.055 370 V CA 1.480 63.796 62.300 0.027 0.000 1.049 370 V CB -0.456 31.377 31.823 0.016 0.000 0.662 370 V HN 0.367 nan 8.190 nan 0.000 0.455 371 L N -1.036 120.188 121.223 0.002 0.000 2.093 371 L HA -0.102 4.234 4.340 -0.008 0.000 0.208 371 L C 2.831 179.703 176.870 0.002 0.000 1.085 371 L CA 1.188 56.020 54.840 -0.014 0.000 0.755 371 L CB -0.680 41.374 42.059 -0.009 0.000 0.904 371 L HN 0.231 nan 8.230 nan 0.000 0.435 372 R N 0.531 121.058 120.500 0.044 0.000 2.083 372 R HA -0.162 4.173 4.340 -0.008 0.000 0.237 372 R C 2.273 178.682 176.300 0.183 0.000 1.137 372 R CA 1.508 57.663 56.100 0.091 0.000 0.951 372 R CB -0.686 29.697 30.300 0.137 0.000 0.851 372 R HN 0.365 nan 8.270 nan 0.000 0.434 373 L N 0.036 121.386 121.223 0.211 0.000 2.017 373 L HA -0.193 4.143 4.340 -0.008 0.000 0.208 373 L C 2.801 179.739 176.870 0.113 0.000 1.073 373 L CA 1.392 56.401 54.840 0.282 0.000 0.745 373 L CB -0.457 41.678 42.059 0.126 0.000 0.894 373 L HN 0.166 nan 8.230 nan 0.000 0.432 374 R N -0.110 120.337 120.500 -0.088 0.000 2.080 374 R HA -0.156 4.179 4.340 -0.008 0.000 0.236 374 R C 2.270 178.473 176.300 -0.161 0.000 1.137 374 R CA 1.504 57.416 56.100 -0.315 0.000 0.943 374 R CB -0.342 29.703 30.300 -0.426 0.000 0.846 374 R HN 0.455 nan 8.270 nan 0.000 0.431 375 E N 0.437 120.581 120.200 -0.093 0.000 2.015 375 E HA -0.148 4.198 4.350 -0.008 0.000 0.191 375 E C 2.001 178.532 176.600 -0.115 0.000 0.991 375 E CA 0.949 57.302 56.400 -0.078 0.000 0.802 375 E CB -0.056 29.605 29.700 -0.065 0.000 0.759 375 E HN 0.357 nan 8.360 nan 0.000 0.447 376 E N 0.164 120.247 120.200 -0.195 0.000 2.028 376 E HA -0.034 4.311 4.350 -0.008 0.000 0.190 376 E C 1.034 177.296 176.600 -0.563 0.000 0.984 376 E CA 0.774 56.885 56.400 -0.481 0.000 0.800 376 E CB -0.167 29.021 29.700 -0.853 0.000 0.758 376 E HN 0.080 nan 8.360 nan 0.000 0.448 377 F N -0.573 119.380 119.950 0.006 0.000 2.452 377 F HA 0.440 4.963 4.527 -0.007 0.000 0.353 377 F C 1.831 177.661 175.800 0.050 0.000 1.089 377 F CA -0.386 57.630 58.000 0.027 0.000 1.080 377 F CB 0.327 39.344 39.000 0.028 0.000 1.399 377 F HN -0.111 nan 8.300 nan 0.000 0.492 378 G N -0.308 108.677 108.800 0.309 0.000 2.985 378 G HA2 0.179 4.134 3.960 -0.008 0.000 0.209 378 G HA3 0.179 4.134 3.960 -0.008 0.000 0.209 378 G C -0.219 174.899 174.900 0.363 0.000 1.165 378 G CA 0.045 45.319 45.100 0.290 0.000 0.776 378 G HN 0.233 nan 8.290 nan 0.000 0.541 379 V N 1.271 121.340 119.914 0.257 0.000 2.455 379 V HA 0.242 4.358 4.120 -0.008 0.000 0.273 379 V C -0.710 175.449 176.094 0.108 0.000 1.045 379 V CA -0.670 61.758 62.300 0.213 0.000 0.976 379 V CB 0.025 31.924 31.823 0.127 0.000 0.993 379 V HN 0.208 nan 8.190 nan 0.000 0.475 380 Y N 3.423 123.790 120.300 0.111 0.000 2.342 380 Y HA 0.702 5.247 4.550 -0.008 0.000 0.338 380 Y C 0.415 176.329 175.900 0.024 0.000 0.965 380 Y CA -0.279 57.869 58.100 0.080 0.000 1.159 380 Y CB 1.676 40.180 38.460 0.074 0.000 1.157 380 Y HN 0.763 nan 8.280 nan 0.000 0.486 381 A N 2.409 125.296 122.820 0.111 0.000 2.469 381 A HA 0.788 5.103 4.320 -0.008 0.000 0.299 381 A C -1.128 176.505 177.584 0.080 0.000 1.098 381 A CA -0.813 51.277 52.037 0.088 0.000 0.737 381 A CB 0.899 19.943 19.000 0.073 0.000 1.312 381 A HN 0.436 nan 8.150 nan 0.000 0.414 382 V N 1.412 121.372 119.914 0.077 0.000 2.843 382 V HA 0.271 4.387 4.120 -0.008 0.000 0.305 382 V C 1.868 177.990 176.094 0.045 0.000 1.065 382 V CA 0.812 63.150 62.300 0.063 0.000 1.116 382 V CB 1.110 32.968 31.823 0.059 0.000 0.968 382 V HN 1.288 nan 8.190 nan 0.000 0.487 383 A N 3.271 126.107 122.820 0.028 0.000 2.032 383 A HA -0.151 4.165 4.320 -0.008 0.000 0.221 383 A C 2.242 179.811 177.584 -0.026 0.000 1.165 383 A CA 2.014 54.054 52.037 0.005 0.000 0.645 383 A CB -0.670 18.331 19.000 0.002 0.000 0.807 383 A HN 1.123 nan 8.150 nan 0.000 0.453 384 S N -1.757 113.929 115.700 -0.024 0.000 2.547 384 S HA 0.266 4.731 4.470 -0.008 0.000 0.235 384 S C 1.570 176.017 174.600 -0.255 0.000 0.980 384 S CA 1.178 59.307 58.200 -0.118 0.000 0.941 384 S CB -0.634 62.586 63.200 0.033 0.000 0.763 384 S HN 1.961 nan 8.310 nan 0.000 0.532 385 G N 1.318 110.073 108.800 -0.074 0.000 2.179 385 G HA2 -0.318 3.637 3.960 -0.008 0.000 0.260 385 G HA3 -0.318 3.637 3.960 -0.008 0.000 0.260 385 G C 0.123 175.123 174.900 0.166 0.000 0.977 385 G CA 0.092 45.184 45.100 -0.014 0.000 0.641 385 G HN 0.701 nan 8.290 nan 0.000 0.533 386 R N 0.638 121.305 120.500 0.279 0.000 2.421 386 R HA 0.427 4.762 4.340 -0.008 0.000 0.305 386 R C 0.722 177.148 176.300 0.209 0.000 1.039 386 R CA 0.519 56.836 56.100 0.361 0.000 1.003 386 R CB 0.346 30.803 30.300 0.261 0.000 0.959 386 R HN 0.673 nan 8.270 nan 0.000 0.427 387 V N 1.514 121.549 119.914 0.202 0.000 2.881 387 V HA 0.467 4.583 4.120 -0.008 0.000 0.316 387 V C -0.470 175.724 176.094 0.166 0.000 1.070 387 V CA -1.088 61.282 62.300 0.116 0.000 0.976 387 V CB 1.884 33.705 31.823 -0.003 0.000 1.038 387 V HN 0.860 nan 8.190 nan 0.000 0.446 388 N N 1.668 120.428 118.700 0.100 0.000 2.476 388 N HA 0.408 5.143 4.740 -0.008 0.000 0.257 388 N C 0.466 175.900 175.510 -0.126 0.000 0.970 388 N CA -0.610 52.449 53.050 0.015 0.000 0.938 388 N CB 1.922 40.462 38.487 0.088 0.000 1.144 388 N HN 0.568 nan 8.380 nan 0.000 0.500 389 V N 3.485 123.290 119.914 -0.182 0.000 2.594 389 V HA -0.176 3.939 4.120 -0.008 0.000 0.253 389 V C 2.133 178.138 176.094 -0.149 0.000 1.069 389 V CA 2.099 64.280 62.300 -0.198 0.000 1.082 389 V CB -0.620 31.100 31.823 -0.172 0.000 0.680 389 V HN 0.873 nan 8.190 nan 0.000 0.469 390 A N 0.092 122.830 122.820 -0.135 0.000 2.225 390 A HA 0.017 4.332 4.320 -0.008 0.000 0.215 390 A C 2.150 179.624 177.584 -0.185 0.000 1.164 390 A CA 1.352 53.301 52.037 -0.146 0.000 0.710 390 A CB -0.614 18.313 19.000 -0.121 0.000 0.780 390 A HN 0.554 nan 8.150 nan 0.000 0.473 391 G N -1.337 107.374 108.800 -0.148 0.000 2.939 391 G HA2 0.307 4.262 3.960 -0.008 0.000 0.210 391 G HA3 0.307 4.262 3.960 -0.008 0.000 0.210 391 G C 0.565 175.400 174.900 -0.108 0.000 1.160 391 G CA -0.260 44.762 45.100 -0.129 0.000 0.770 391 G HN 0.460 nan 8.290 nan 0.000 0.543 392 M N 1.919 121.450 119.600 -0.116 0.000 2.233 392 M HA 0.403 4.878 4.480 -0.008 0.000 0.355 392 M C 0.026 176.288 176.300 -0.065 0.000 1.191 392 M CA -0.183 55.065 55.300 -0.086 0.000 1.101 392 M CB 1.807 34.340 32.600 -0.112 0.000 1.592 392 M HN 0.077 nan 8.290 nan 0.000 0.461 393 T N -1.470 113.063 114.554 -0.036 0.000 2.916 393 T HA 0.502 4.848 4.350 -0.008 0.000 0.292 393 T C -2.191 172.505 174.700 -0.007 0.000 1.055 393 T CA -1.757 60.327 62.100 -0.026 0.000 1.009 393 T CB 1.721 70.574 68.868 -0.024 0.000 1.118 393 T HN 0.435 nan 8.240 nan 0.000 0.497 394 P HA -0.090 nan 4.420 nan 0.000 0.221 394 P C 0.251 177.554 177.300 0.006 0.000 1.145 394 P CA 1.199 64.302 63.100 0.004 0.000 0.795 394 P CB 0.115 31.817 31.700 0.004 0.000 0.775 395 D N 0.332 120.735 120.400 0.005 0.000 2.149 395 D HA -0.108 4.527 4.640 -0.008 0.000 0.206 395 D C 1.576 177.884 176.300 0.014 0.000 0.967 395 D CA 1.108 55.114 54.000 0.009 0.000 0.848 395 D CB -0.633 40.172 40.800 0.008 0.000 0.998 395 D HN 0.274 nan 8.370 nan 0.000 0.474 396 N N -0.002 118.707 118.700 0.014 0.000 2.398 396 N HA -0.016 4.719 4.740 -0.008 0.000 0.188 396 N C 1.290 176.815 175.510 0.025 0.000 1.122 396 N CA 0.145 53.209 53.050 0.023 0.000 0.866 396 N CB -0.133 38.370 38.487 0.026 0.000 0.970 396 N HN 0.046 nan 8.380 nan 0.000 0.462 397 M N 0.975 120.589 119.600 0.023 0.000 2.065 397 M HA 0.032 4.508 4.480 -0.008 0.000 0.259 397 M C 1.958 178.272 176.300 0.024 0.000 1.069 397 M CA 1.708 57.031 55.300 0.038 0.000 1.110 397 M CB -0.649 31.973 32.600 0.037 0.000 1.328 397 M HN 0.290 nan 8.290 nan 0.000 0.405 398 A N 0.636 123.460 122.820 0.007 0.000 1.858 398 A HA -0.065 4.251 4.320 -0.008 0.000 0.216 398 A C -0.241 177.336 177.584 -0.011 0.000 1.190 398 A CA 1.676 53.707 52.037 -0.010 0.000 0.617 398 A CB -2.388 16.607 19.000 -0.008 0.000 0.827 398 A HN 0.518 nan 8.150 nan 0.000 0.443 399 P HA -0.167 nan 4.420 nan 0.000 0.218 399 P C 1.630 178.923 177.300 -0.012 0.000 1.148 399 P CA 1.442 64.547 63.100 0.009 0.000 0.822 399 P CB -0.207 31.516 31.700 0.038 0.000 0.784 400 L N -0.048 121.177 121.223 0.003 0.000 2.027 400 L HA -0.047 4.288 4.340 -0.008 0.000 0.206 400 L C 2.335 179.181 176.870 -0.040 0.000 1.074 400 L CA 1.837 56.679 54.840 0.005 0.000 0.745 400 L CB -1.640 40.451 42.059 0.053 0.000 0.898 400 L HN -0.089 nan 8.230 nan 0.000 0.433 401 C N 0.582 119.857 119.300 -0.041 0.000 2.435 401 C HA -0.054 4.401 4.460 -0.008 0.000 0.279 401 C C 2.626 177.523 174.990 -0.155 0.000 1.321 401 C CA 0.720 59.663 59.018 -0.125 0.000 1.752 401 C CB -0.920 26.730 27.740 -0.150 0.000 1.959 401 C HN 0.612 nan 8.230 nan 0.000 0.500 402 E N 1.354 121.476 120.200 -0.130 0.000 2.072 402 E HA -0.143 4.203 4.350 -0.008 0.000 0.191 402 E C 2.390 178.835 176.600 -0.259 0.000 0.985 402 E CA 1.478 57.797 56.400 -0.135 0.000 0.801 402 E CB -0.476 29.178 29.700 -0.076 0.000 0.750 402 E HN 0.688 nan 8.360 nan 0.000 0.452 403 A N 2.046 124.626 122.820 -0.400 0.000 1.898 403 A HA -0.114 4.201 4.320 -0.008 0.000 0.216 403 A C 2.315 179.495 177.584 -0.673 0.000 1.181 403 A CA 1.280 52.746 52.037 -0.952 0.000 0.620 403 A CB -0.694 17.797 19.000 -0.848 0.000 0.819 403 A HN 0.370 nan 8.150 nan 0.000 0.442 404 I N -2.036 118.347 120.570 -0.312 0.000 2.500 404 I HA 0.042 4.207 4.170 -0.008 0.000 0.252 404 I C 0.885 176.936 176.117 -0.111 0.000 1.142 404 I CA 0.262 61.464 61.300 -0.163 0.000 1.451 404 I CB -0.328 37.636 38.000 -0.059 0.000 1.093 404 I HN 0.027 nan 8.210 nan 0.000 0.430 408 V N -0.811 119.123 119.914 0.033 0.000 3.621 408 V HA 0.484 4.599 4.120 -0.008 0.000 0.285 408 V C 0.846 176.986 176.094 0.076 0.000 1.346 408 V CA -0.099 62.256 62.300 0.092 0.000 1.104 408 V CB -0.614 31.275 31.823 0.111 0.000 0.913 408 V HN 0.342 nan 8.190 nan 0.000 0.432 409 L N 0.000 121.264 121.223 0.069 0.000 2.949 409 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 409 L CA 0.000 54.889 54.840 0.081 0.000 0.813 409 L CB 0.000 42.120 42.059 0.102 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502