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 1dgg_1_A DATA FIRST_RESID 5 DATA SEQUENCE RDPASDQMQH WKEQRAAQKA DVLTTGAGNP VGDKLNVITV GPRGPLLVQD DATA SEQUENCE VVFTDEMAHF DRERIPERVV HAKGAGAFGY FEVTHDITKY SKAKVFEHIG DATA SEQUENCE KKTPIAVRFS TVAGESGSAD TVRDPRGFAV KFYTEDGNWD LVGNNTPIFF DATA SEQUENCE IRDPILFPSF IHSQKRNPQT HLKDPDMVWD FWSLRPESLH QVSFLFSDRG DATA SEQUENCE IPDGHRHMNG YGSHTFKLVN ANGEAVYCKF HYKTDQGIKN LSVEDAARLS DATA SEQUENCE QEDPDYGIRD LFNAIATGKY PSWTFYIQVM TFNQAETFPF NPFDLTKVWP DATA SEQUENCE HKDYPLIPVG KLVLNRNPVN YFAEVEQIAF DPSNMPPGIE ASPDKMLQGR DATA SEQUENCE LFAYPDTHRH RLGPNYLHIP VNCPYRARVA NYQRDGPMCM QDNQGGAPNY DATA SEQUENCE YPNSFGAPEQ QPSALEHSIQ YSGEVRRFNT ANDDNVTQVR AFYVNVLNEE DATA SEQUENCE QRKRLCENIA GHLKDAQIFI QKKAVKNFTE VHPDYGSHIQ ALLDKYN 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 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.326 176.300 0.043 0.000 0.893 5 R CA 0.000 56.116 56.100 0.027 0.000 0.921 5 R CB 0.000 30.308 30.300 0.014 0.000 0.687 6 D N 1.384 121.811 120.400 0.044 0.000 2.339 6 D HA 0.177 4.818 4.640 0.001 0.000 0.245 6 D C -1.820 174.539 176.300 0.100 0.000 1.115 6 D CA -1.596 52.448 54.000 0.073 0.000 0.917 6 D CB 0.600 41.441 40.800 0.067 0.000 1.192 6 D HN 0.053 nan 8.370 nan 0.000 0.428 7 P HA -0.192 nan 4.420 nan 0.000 0.216 7 P C 1.353 178.822 177.300 0.282 0.000 1.154 7 P CA 2.653 65.916 63.100 0.273 0.000 0.865 7 P CB 0.011 31.897 31.700 0.310 0.000 0.789 8 A N -0.750 122.229 122.820 0.265 0.000 1.883 8 A HA -0.227 4.093 4.320 0.001 0.000 0.217 8 A C 2.360 179.912 177.584 -0.054 0.000 1.186 8 A CA 2.477 54.527 52.037 0.022 0.000 0.624 8 A CB -1.580 17.386 19.000 -0.057 0.000 0.822 8 A HN 0.155 nan 8.150 nan 0.000 0.444 9 S N 0.072 115.758 115.700 -0.023 0.000 2.383 9 S HA -0.104 4.367 4.470 0.001 0.000 0.227 9 S C 1.021 175.576 174.600 -0.074 0.000 1.026 9 S CA 1.243 59.415 58.200 -0.047 0.000 0.981 9 S CB -0.320 62.863 63.200 -0.027 0.000 0.818 9 S HN 0.581 nan 8.310 nan 0.000 0.472 10 D N 1.178 121.508 120.400 -0.116 0.000 2.323 10 D HA 0.028 4.669 4.640 0.001 0.000 0.239 10 D C 1.734 177.853 176.300 -0.301 0.000 1.129 10 D CA 0.030 53.857 54.000 -0.289 0.000 0.865 10 D CB -0.173 40.297 40.800 -0.550 0.000 0.913 10 D HN 0.279 nan 8.370 nan 0.000 0.517 11 Q N 0.465 120.223 119.800 -0.071 0.000 2.014 11 Q HA -0.183 4.157 4.340 0.001 0.000 0.207 11 Q C 1.886 177.956 176.000 0.117 0.000 0.993 11 Q CA 1.282 57.127 55.803 0.071 0.000 0.850 11 Q CB -0.079 28.673 28.738 0.024 0.000 0.916 11 Q HN 0.346 nan 8.270 nan 0.000 0.417 12 M N -0.028 119.603 119.600 0.052 0.000 2.132 12 M HA -0.207 4.274 4.480 0.001 0.000 0.263 12 M C 2.267 178.671 176.300 0.173 0.000 1.065 12 M CA 1.723 57.084 55.300 0.102 0.000 1.122 12 M CB -0.301 32.311 32.600 0.020 0.000 1.365 12 M HN 0.155 nan 8.290 nan 0.000 0.411 13 Q N 0.265 120.107 119.800 0.069 0.000 2.096 13 Q HA -0.193 4.148 4.340 0.001 0.000 0.204 13 Q C 1.557 177.671 176.000 0.190 0.000 0.982 13 Q CA 2.028 57.879 55.803 0.081 0.000 0.850 13 Q CB -0.442 28.287 28.738 -0.016 0.000 0.901 13 Q HN 0.626 nan 8.270 nan 0.000 0.422 14 H N -2.356 116.802 119.070 0.147 0.000 2.387 14 H HA -0.136 4.421 4.556 0.001 0.000 0.299 14 H C 1.397 176.813 175.328 0.147 0.000 1.090 14 H CA 0.801 56.928 56.048 0.131 0.000 1.332 14 H CB -0.176 29.671 29.762 0.142 0.000 1.386 14 H HN 0.412 nan 8.280 nan 0.000 0.516 15 W N 2.465 123.867 121.300 0.169 0.000 2.358 15 W HA -0.165 4.495 4.660 0.001 0.000 0.303 15 W C 2.555 179.118 176.519 0.074 0.000 1.208 15 W CA 1.535 58.943 57.345 0.104 0.000 1.274 15 W CB 0.061 29.569 29.460 0.080 0.000 1.138 15 W HN -0.038 nan 8.180 nan 0.000 0.515 16 K N 0.485 121.094 120.400 0.348 0.000 2.026 16 K HA -0.240 4.080 4.320 0.001 0.000 0.208 16 K C 1.803 178.407 176.600 0.007 0.000 1.048 16 K CA 2.103 58.505 56.287 0.191 0.000 0.929 16 K CB -0.364 32.267 32.500 0.219 0.000 0.713 16 K HN 0.197 nan 8.250 nan 0.000 0.439 17 E N 0.392 120.621 120.200 0.047 0.000 2.110 17 E HA -0.217 4.134 4.350 0.001 0.000 0.193 17 E C 2.193 178.752 176.600 -0.068 0.000 0.988 17 E CA 1.278 57.685 56.400 0.012 0.000 0.804 17 E CB 0.020 29.761 29.700 0.068 0.000 0.745 17 E HN 0.411 nan 8.360 nan 0.000 0.458 18 Q N 0.184 119.907 119.800 -0.129 0.000 2.170 18 Q HA -0.110 4.231 4.340 0.001 0.000 0.203 18 Q C 1.467 177.317 176.000 -0.250 0.000 0.976 18 Q CA 0.891 56.576 55.803 -0.196 0.000 0.858 18 Q CB 0.081 28.660 28.738 -0.265 0.000 0.907 18 Q HN -0.038 nan 8.270 nan 0.000 0.433 19 R N -0.013 120.291 120.500 -0.326 0.000 2.335 19 R HA 0.177 4.518 4.340 0.001 0.000 0.223 19 R C 1.285 177.496 176.300 -0.147 0.000 0.940 19 R CA 0.503 56.428 56.100 -0.293 0.000 1.086 19 R CB -0.628 29.418 30.300 -0.422 0.000 1.073 19 R HN 0.251 nan 8.270 nan 0.000 0.504 20 A N 1.202 123.958 122.820 -0.107 0.000 1.900 20 A HA -0.289 4.032 4.320 0.001 0.000 0.250 20 A C 1.194 178.751 177.584 -0.045 0.000 2.132 20 A CA 2.112 54.115 52.037 -0.057 0.000 0.861 20 A CB -1.127 17.845 19.000 -0.048 0.000 0.830 20 A HN 0.393 nan 8.150 nan 0.000 0.499 21 A N -1.245 121.546 122.820 -0.047 0.000 2.260 21 A HA 0.619 4.940 4.320 0.001 0.000 0.308 21 A C -0.024 177.534 177.584 -0.044 0.000 1.254 21 A CA 0.178 52.193 52.037 -0.036 0.000 0.874 21 A CB 0.444 19.425 19.000 -0.031 0.000 1.153 21 A HN 0.662 nan 8.150 nan 0.000 0.527 22 Q N 0.637 120.418 119.800 -0.033 0.000 3.195 22 Q HA 0.059 4.399 4.340 0.001 0.000 0.175 22 Q C -1.134 174.858 176.000 -0.014 0.000 1.010 22 Q CA -0.437 55.348 55.803 -0.031 0.000 1.149 22 Q CB 0.667 29.372 28.738 -0.055 0.000 2.015 22 Q HN 0.881 nan 8.270 nan 0.000 0.571 23 K N 1.352 121.749 120.400 -0.004 0.000 2.295 23 K HA 0.648 4.969 4.320 0.001 0.000 0.270 23 K C -0.285 176.327 176.600 0.020 0.000 1.011 23 K CA 0.486 56.778 56.287 0.009 0.000 0.953 23 K CB 0.887 33.392 32.500 0.008 0.000 0.956 23 K HN 0.573 nan 8.250 nan 0.000 0.477 24 A N 3.325 126.167 122.820 0.038 0.000 2.406 24 A HA 0.079 4.399 4.320 0.001 0.000 0.243 24 A C -0.372 177.245 177.584 0.055 0.000 1.082 24 A CA -0.226 51.850 52.037 0.066 0.000 0.786 24 A CB 0.049 19.096 19.000 0.078 0.000 1.029 24 A HN 0.866 nan 8.150 nan 0.000 0.495 25 D N 0.023 120.467 120.400 0.073 0.000 2.368 25 D HA 0.263 4.904 4.640 0.001 0.000 0.240 25 D C 0.020 176.344 176.300 0.040 0.000 1.169 25 D CA 0.157 54.190 54.000 0.054 0.000 0.906 25 D CB 0.953 41.794 40.800 0.068 0.000 1.187 25 D HN 0.181 nan 8.370 nan 0.000 0.435 26 V N 2.587 122.517 119.914 0.026 0.000 2.508 26 V HA -0.029 4.092 4.120 0.001 0.000 0.281 26 V C 0.519 176.622 176.094 0.014 0.000 1.041 26 V CA -0.567 61.743 62.300 0.018 0.000 1.016 26 V CB 1.006 32.837 31.823 0.012 0.000 0.984 26 V HN 0.304 nan 8.190 nan 0.000 0.478 27 L N 7.207 128.437 121.223 0.011 0.000 2.477 27 L HA 0.412 4.752 4.340 0.001 0.000 0.272 27 L C 0.560 177.429 176.870 -0.001 0.000 1.157 27 L CA 0.917 55.759 54.840 0.003 0.000 0.889 27 L CB 0.514 42.574 42.059 0.001 0.000 1.158 27 L HN 0.977 nan 8.230 nan 0.000 0.473 28 T N 0.614 115.163 114.554 -0.008 0.000 2.907 28 T HA 0.735 5.085 4.350 0.001 0.000 0.290 28 T C 0.237 174.926 174.700 -0.019 0.000 1.066 28 T CA -0.166 61.928 62.100 -0.010 0.000 1.012 28 T CB 1.249 70.112 68.868 -0.009 0.000 1.184 28 T HN 0.734 nan 8.240 nan 0.000 0.522 29 T N -1.696 112.848 114.554 -0.016 0.000 2.770 29 T HA 0.482 4.833 4.350 0.001 0.000 0.281 29 T C 1.822 176.503 174.700 -0.031 0.000 0.981 29 T CA -0.086 62.001 62.100 -0.022 0.000 0.955 29 T CB 0.127 68.989 68.868 -0.010 0.000 1.060 29 T HN 0.936 nan 8.240 nan 0.000 0.531 30 G N -0.226 108.551 108.800 -0.038 0.000 2.432 30 G HA2 0.029 3.989 3.960 0.001 0.000 0.219 30 G HA3 0.029 3.989 3.960 0.001 0.000 0.219 30 G C 1.564 176.451 174.900 -0.022 0.000 1.135 30 G CA 0.533 45.608 45.100 -0.043 0.000 0.767 30 G HN 1.099 nan 8.290 nan 0.000 0.550 31 A N -0.299 122.515 122.820 -0.011 0.000 2.235 31 A HA 0.452 4.772 4.320 0.001 0.000 0.208 31 A C 2.016 179.596 177.584 -0.006 0.000 1.172 31 A CA 1.299 53.334 52.037 -0.005 0.000 0.786 31 A CB -0.504 18.496 19.000 0.000 0.000 0.804 31 A HN 1.604 nan 8.150 nan 0.000 0.479 32 G N -0.609 108.185 108.800 -0.010 0.000 2.136 32 G HA2 -0.258 3.702 3.960 0.001 0.000 0.242 32 G HA3 -0.258 3.702 3.960 0.001 0.000 0.242 32 G C -0.193 174.705 174.900 -0.004 0.000 0.989 32 G CA 0.107 45.202 45.100 -0.007 0.000 0.682 32 G HN 0.674 nan 8.290 nan 0.000 0.522 33 N N 1.795 120.493 118.700 -0.003 0.000 2.444 33 N HA 0.487 5.227 4.740 0.001 0.000 0.271 33 N C -2.669 172.841 175.510 0.001 0.000 1.069 33 N CA -1.511 51.539 53.050 0.000 0.000 0.965 33 N CB 1.169 39.657 38.487 0.003 0.000 1.092 33 N HN 0.063 nan 8.380 nan 0.000 0.476 34 P HA -0.045 nan 4.420 nan 0.000 0.265 34 P C -0.749 176.554 177.300 0.005 0.000 1.193 34 P CA 0.074 63.176 63.100 0.003 0.000 0.765 34 P CB 0.629 32.332 31.700 0.004 0.000 0.823 35 V N 3.669 123.585 119.914 0.005 0.000 2.394 35 V HA 0.330 4.450 4.120 0.001 0.000 0.282 35 V C 1.543 177.641 176.094 0.007 0.000 1.031 35 V CA 0.374 62.679 62.300 0.007 0.000 0.881 35 V CB 1.030 32.857 31.823 0.006 0.000 0.982 35 V HN 0.787 nan 8.190 nan 0.000 0.451 36 G N 2.741 111.546 108.800 0.008 0.000 2.453 36 G HA2 -0.003 3.958 3.960 0.001 0.000 0.215 36 G HA3 -0.003 3.958 3.960 0.001 0.000 0.215 36 G C 0.185 175.089 174.900 0.007 0.000 1.147 36 G CA 0.518 45.622 45.100 0.007 0.000 0.802 36 G HN 0.656 nan 8.290 nan 0.000 0.535 37 D N -1.230 119.175 120.400 0.009 0.000 2.613 37 D HA 0.200 4.840 4.640 0.001 0.000 0.230 37 D C -0.484 175.824 176.300 0.013 0.000 1.365 37 D CA -0.524 53.480 54.000 0.007 0.000 0.976 37 D CB 1.139 41.941 40.800 0.004 0.000 1.415 37 D HN -0.025 nan 8.370 nan 0.000 0.589 38 K N 4.129 124.535 120.400 0.011 0.000 2.699 38 K HA 0.293 4.613 4.320 0.001 0.000 0.210 38 K C 0.345 176.953 176.600 0.013 0.000 1.076 38 K CA -0.101 56.197 56.287 0.018 0.000 1.109 38 K CB 0.284 32.790 32.500 0.011 0.000 0.862 38 K HN 0.470 nan 8.250 nan 0.000 0.470 39 L N -0.347 120.880 121.223 0.006 0.000 2.878 39 L HA 0.267 4.608 4.340 0.001 0.000 0.253 39 L C -0.254 176.611 176.870 -0.010 0.000 1.135 39 L CA -0.093 54.746 54.840 -0.003 0.000 0.943 39 L CB 0.462 42.517 42.059 -0.007 0.000 1.307 39 L HN 0.075 nan 8.230 nan 0.000 0.545 40 N N 0.384 119.078 118.700 -0.010 0.000 2.287 40 N HA 0.387 5.127 4.740 0.001 0.000 0.289 40 N C -0.702 174.790 175.510 -0.031 0.000 1.066 40 N CA -0.226 52.808 53.050 -0.026 0.000 0.841 40 N CB 3.399 41.871 38.487 -0.025 0.000 1.599 40 N HN -0.203 nan 8.380 nan 0.000 0.476 41 V N -0.898 118.974 119.914 -0.071 0.000 3.036 41 V HA 0.579 4.700 4.120 0.001 0.000 0.308 41 V C 0.599 176.649 176.094 -0.073 0.000 1.070 41 V CA -0.785 61.457 62.300 -0.097 0.000 1.056 41 V CB 0.700 32.375 31.823 -0.247 0.000 1.084 41 V HN 0.486 nan 8.190 nan 0.000 0.471 42 I N 3.018 123.553 120.570 -0.058 0.000 2.396 42 I HA 0.453 4.624 4.170 0.001 0.000 0.289 42 I C 0.559 176.644 176.117 -0.054 0.000 1.056 42 I CA 0.277 61.554 61.300 -0.039 0.000 1.365 42 I CB 1.029 39.020 38.000 -0.015 0.000 1.407 42 I HN 1.025 nan 8.210 nan 0.000 0.509 43 T N 2.394 116.921 114.554 -0.046 0.000 2.901 43 T HA 0.398 4.749 4.350 0.001 0.000 0.293 43 T C -0.468 174.214 174.700 -0.030 0.000 1.084 43 T CA -0.819 61.253 62.100 -0.046 0.000 1.008 43 T CB 2.050 70.886 68.868 -0.053 0.000 1.170 43 T HN 0.262 nan 8.240 nan 0.000 0.509 44 V N 1.953 121.851 119.914 -0.026 0.000 2.299 44 V HA 0.621 4.741 4.120 0.001 0.000 0.255 44 V C 0.622 176.705 176.094 -0.019 0.000 1.100 44 V CA 1.266 63.555 62.300 -0.019 0.000 0.938 44 V CB -0.898 30.916 31.823 -0.015 0.000 1.139 44 V HN 1.826 nan 8.190 nan 0.000 0.490 45 G N 6.746 115.535 108.800 -0.018 0.000 2.707 45 G HA2 -0.125 3.836 3.960 0.001 0.000 0.686 45 G HA3 -0.125 3.836 3.960 0.001 0.000 0.686 45 G C -1.845 173.042 174.900 -0.021 0.000 1.315 45 G CA -0.299 44.791 45.100 -0.017 0.000 0.832 45 G HN 0.532 nan 8.290 nan 0.000 0.573 46 P HA -0.014 nan 4.420 nan 0.000 0.219 46 P C 1.220 178.505 177.300 -0.025 0.000 1.146 46 P CA 1.306 64.393 63.100 -0.021 0.000 0.808 46 P CB 0.048 31.737 31.700 -0.017 0.000 0.779 47 R N -0.842 119.645 120.500 -0.023 0.000 2.776 47 R HA 0.400 4.740 4.340 0.001 0.000 0.391 47 R C 0.529 176.814 176.300 -0.025 0.000 1.116 47 R CA -0.304 55.781 56.100 -0.024 0.000 1.056 47 R CB 0.955 31.243 30.300 -0.020 0.000 1.369 47 R HN 0.101 nan 8.270 nan 0.000 0.590 48 G N 1.351 110.134 108.800 -0.028 0.000 2.509 48 G HA2 0.492 4.453 3.960 0.001 0.000 0.328 48 G HA3 0.492 4.453 3.960 0.001 0.000 0.328 48 G C -2.415 172.464 174.900 -0.036 0.000 1.194 48 G CA -1.287 43.797 45.100 -0.027 0.000 0.967 48 G HN -0.106 nan 8.290 nan 0.000 0.488 49 P HA 0.209 nan 4.420 nan 0.000 0.273 49 P C -0.505 176.765 177.300 -0.050 0.000 1.250 49 P CA -0.568 62.508 63.100 -0.040 0.000 0.793 49 P CB 1.165 32.848 31.700 -0.027 0.000 1.011 50 L N 1.066 122.249 121.223 -0.066 0.000 2.397 50 L HA 0.238 4.579 4.340 0.001 0.000 0.271 50 L C -0.530 176.314 176.870 -0.044 0.000 1.148 50 L CA -0.134 54.656 54.840 -0.084 0.000 0.825 50 L CB -0.326 41.646 42.059 -0.146 0.000 1.117 50 L HN 0.143 nan 8.230 nan 0.000 0.456 51 L N 4.738 125.941 121.223 -0.033 0.000 2.334 51 L HA 0.342 4.682 4.340 0.001 0.000 0.275 51 L C 1.068 177.952 176.870 0.023 0.000 1.036 51 L CA -0.217 54.620 54.840 -0.004 0.000 0.807 51 L CB 1.572 43.630 42.059 -0.003 0.000 1.231 51 L HN 0.475 nan 8.230 nan 0.000 0.438 52 V N 0.745 120.679 119.914 0.033 0.000 2.759 52 V HA -0.195 3.926 4.120 0.001 0.000 0.256 52 V C 2.036 178.162 176.094 0.053 0.000 1.080 52 V CA 1.393 63.724 62.300 0.052 0.000 1.101 52 V CB -0.607 31.240 31.823 0.040 0.000 0.698 52 V HN 0.849 nan 8.190 nan 0.000 0.477 53 Q N -0.404 119.418 119.800 0.037 0.000 2.297 53 Q HA -0.181 4.160 4.340 0.001 0.000 0.208 53 Q C 1.003 177.031 176.000 0.046 0.000 0.981 53 Q CA 0.941 56.764 55.803 0.034 0.000 0.876 53 Q CB -0.145 28.605 28.738 0.021 0.000 0.921 53 Q HN 0.504 nan 8.270 nan 0.000 0.446 54 D N 0.604 121.041 120.400 0.061 0.000 2.545 54 D HA -0.012 4.628 4.640 0.001 0.000 0.227 54 D C 0.994 177.371 176.300 0.128 0.000 1.150 54 D CA -0.122 53.931 54.000 0.089 0.000 1.046 54 D CB 0.692 41.546 40.800 0.090 0.000 1.098 54 D HN 0.053 nan 8.370 nan 0.000 0.502 55 V N 1.283 121.247 119.914 0.082 0.000 2.871 55 V HA -0.109 4.011 4.120 0.001 0.000 0.256 55 V C 2.067 178.195 176.094 0.057 0.000 1.082 55 V CA 0.521 62.860 62.300 0.064 0.000 1.105 55 V CB -0.416 31.430 31.823 0.038 0.000 0.713 55 V HN 0.247 nan 8.190 nan 0.000 0.473 56 V N 0.430 120.386 119.914 0.071 0.000 2.287 56 V HA -0.234 3.887 4.120 0.001 0.000 0.248 56 V C 2.333 178.473 176.094 0.076 0.000 1.053 56 V CA 2.795 65.131 62.300 0.059 0.000 1.027 56 V CB -0.969 30.891 31.823 0.062 0.000 0.646 56 V HN 0.649 nan 8.190 nan 0.000 0.447 57 F N 1.563 121.511 119.950 -0.003 0.000 2.075 57 F HA -0.190 4.338 4.527 0.001 0.000 0.297 57 F C 2.460 178.265 175.800 0.009 0.000 1.113 57 F CA 2.363 60.361 58.000 -0.005 0.000 1.218 57 F CB -0.852 38.144 39.000 -0.008 0.000 0.984 57 F HN 0.124 nan 8.300 nan 0.000 0.472 58 T N -0.139 114.308 114.554 -0.178 0.000 2.684 58 T HA -0.250 4.101 4.350 0.001 0.000 0.267 58 T C 1.479 176.056 174.700 -0.205 0.000 1.036 58 T CA 1.759 63.701 62.100 -0.264 0.000 1.148 58 T CB -0.658 68.199 68.868 -0.019 0.000 0.863 58 T HN 0.427 nan 8.240 nan 0.000 0.436 59 D N 0.898 121.240 120.400 -0.098 0.000 2.106 59 D HA -0.170 4.470 4.640 0.001 0.000 0.191 59 D C 2.173 178.436 176.300 -0.061 0.000 0.997 59 D CA 1.668 55.637 54.000 -0.053 0.000 0.834 59 D CB -0.162 40.623 40.800 -0.024 0.000 0.956 59 D HN 0.553 nan 8.370 nan 0.000 0.448 60 E N -1.219 118.919 120.200 -0.102 0.000 2.047 60 E HA -0.211 4.140 4.350 0.001 0.000 0.191 60 E C 2.032 178.579 176.600 -0.089 0.000 0.987 60 E CA 0.897 57.248 56.400 -0.081 0.000 0.799 60 E CB -0.177 29.471 29.700 -0.087 0.000 0.752 60 E HN 0.246 nan 8.360 nan 0.000 0.449 61 M N 0.915 120.335 119.600 -0.301 0.000 2.117 61 M HA -0.058 4.423 4.480 0.001 0.000 0.262 61 M C 2.000 178.255 176.300 -0.075 0.000 1.065 61 M CA 1.897 57.024 55.300 -0.289 0.000 1.114 61 M CB -0.415 31.703 32.600 -0.804 0.000 1.361 61 M HN 0.176 nan 8.290 nan 0.000 0.408 62 A N -1.384 121.370 122.820 -0.110 0.000 1.972 62 A HA -0.217 4.103 4.320 0.001 0.000 0.219 62 A C 2.307 179.886 177.584 -0.008 0.000 1.169 62 A CA 1.852 53.862 52.037 -0.046 0.000 0.635 62 A CB -1.229 17.742 19.000 -0.047 0.000 0.810 62 A HN 0.744 nan 8.150 nan 0.000 0.446 63 H N -1.891 117.159 119.070 -0.033 0.000 2.436 63 H HA -0.075 4.481 4.556 0.001 0.000 0.294 63 H C 1.829 177.155 175.328 -0.004 0.000 1.048 63 H CA 1.618 57.650 56.048 -0.027 0.000 1.353 63 H CB -0.226 29.519 29.762 -0.028 0.000 1.414 63 H HN 0.505 nan 8.280 nan 0.000 0.536 64 F N 2.193 122.146 119.950 0.005 0.000 2.102 64 F HA -0.167 4.360 4.527 0.001 0.000 0.298 64 F C 1.841 177.591 175.800 -0.082 0.000 1.105 64 F CA 1.560 59.542 58.000 -0.029 0.000 1.239 64 F CB -0.356 38.619 39.000 -0.041 0.000 0.991 64 F HN 0.025 nan 8.300 nan 0.000 0.474 65 D N 0.250 120.596 120.400 -0.090 0.000 2.311 65 D HA -0.142 4.499 4.640 0.001 0.000 0.212 65 D C 1.687 177.838 176.300 -0.247 0.000 0.972 65 D CA 1.095 54.983 54.000 -0.187 0.000 0.887 65 D CB -0.257 40.514 40.800 -0.049 0.000 0.915 65 D HN 0.425 nan 8.370 nan 0.000 0.497 66 R N -0.114 120.219 120.500 -0.279 0.000 2.543 66 R HA 0.182 4.523 4.340 0.001 0.000 0.323 66 R C 1.352 177.453 176.300 -0.333 0.000 1.002 66 R CA -0.138 55.790 56.100 -0.286 0.000 1.106 66 R CB 0.556 30.683 30.300 -0.288 0.000 1.280 66 R HN 0.135 nan 8.270 nan 0.000 0.549 67 E N 0.888 120.870 120.200 -0.364 0.000 2.118 67 E HA -0.109 4.242 4.350 0.001 0.000 0.195 67 E C 0.244 176.693 176.600 -0.252 0.000 0.992 67 E CA 0.986 57.184 56.400 -0.337 0.000 0.804 67 E CB 0.227 29.733 29.700 -0.322 0.000 0.741 67 E HN 0.095 nan 8.360 nan 0.000 0.458 68 R N 1.145 121.537 120.500 -0.180 0.000 2.410 68 R HA 0.351 4.692 4.340 0.001 0.000 0.288 68 R C 0.453 176.753 176.300 -0.001 0.000 1.051 68 R CA -0.200 55.866 56.100 -0.056 0.000 1.021 68 R CB 0.557 30.817 30.300 -0.067 0.000 1.032 68 R HN 0.172 nan 8.270 nan 0.000 0.481 69 I N -1.093 119.529 120.570 0.088 0.000 2.957 69 I HA 0.601 4.771 4.170 0.001 0.000 0.310 69 I C -2.287 173.848 176.117 0.030 0.000 1.063 69 I CA -2.971 58.362 61.300 0.055 0.000 1.033 69 I CB 1.919 39.983 38.000 0.106 0.000 1.230 69 I HN 0.247 nan 8.210 nan 0.000 0.447 70 P HA 0.124 nan 4.420 nan 0.000 0.268 70 P C -1.038 176.277 177.300 0.026 0.000 1.204 70 P CA -0.105 62.997 63.100 0.002 0.000 0.768 70 P CB 0.438 32.117 31.700 -0.035 0.000 0.842 71 E N 2.506 122.737 120.200 0.050 0.000 2.374 71 E HA 0.206 4.556 4.350 0.001 0.000 0.260 71 E C -0.500 176.138 176.600 0.062 0.000 1.101 71 E CA -0.888 55.548 56.400 0.061 0.000 0.907 71 E CB 0.613 30.356 29.700 0.071 0.000 1.014 71 E HN 0.253 nan 8.360 nan 0.000 0.427 72 R N 1.016 121.559 120.500 0.072 0.000 2.538 72 R HA -0.051 4.290 4.340 0.001 0.000 0.282 72 R C 1.076 177.421 176.300 0.075 0.000 1.009 72 R CA 0.075 56.221 56.100 0.077 0.000 1.063 72 R CB 0.594 30.962 30.300 0.113 0.000 0.945 72 R HN 0.563 nan 8.270 nan 0.000 0.414 73 V N 4.176 124.123 119.914 0.054 0.000 2.546 73 V HA -0.149 3.971 4.120 0.001 0.000 0.254 73 V C 0.545 176.675 176.094 0.059 0.000 1.076 73 V CA 1.838 64.165 62.300 0.045 0.000 1.087 73 V CB 0.113 31.948 31.823 0.020 0.000 0.674 73 V HN 0.537 nan 8.190 nan 0.000 0.470 74 V N -4.163 115.821 119.914 0.117 0.000 3.049 74 V HA 0.578 4.699 4.120 0.001 0.000 0.309 74 V C 0.229 176.509 176.094 0.310 0.000 1.148 74 V CA -0.618 61.790 62.300 0.180 0.000 0.990 74 V CB 1.472 33.486 31.823 0.318 0.000 1.039 74 V HN 0.444 nan 8.190 nan 0.000 0.430 75 H N 0.423 119.548 119.070 0.091 0.000 2.899 75 H HA -0.236 4.321 4.556 0.001 0.000 0.282 75 H C 1.601 176.984 175.328 0.092 0.000 1.198 75 H CA 0.754 56.864 56.048 0.103 0.000 1.140 75 H CB -1.139 28.695 29.762 0.120 0.000 1.317 75 H HN 1.182 nan 8.280 nan 0.000 0.375 76 A N 0.677 123.592 122.820 0.159 0.000 1.940 76 A HA -0.138 4.183 4.320 0.001 0.000 0.219 76 A C 1.569 179.238 177.584 0.142 0.000 1.176 76 A CA 1.659 53.775 52.037 0.131 0.000 0.631 76 A CB -0.046 19.007 19.000 0.089 0.000 0.814 76 A HN 0.230 nan 8.150 nan 0.000 0.446 77 K N 0.254 120.733 120.400 0.132 0.000 2.267 77 K HA 0.507 4.828 4.320 0.001 0.000 0.282 77 K C 0.020 176.731 176.600 0.186 0.000 1.078 77 K CA 0.657 57.032 56.287 0.146 0.000 0.903 77 K CB 0.363 32.929 32.500 0.110 0.000 1.111 77 K HN 0.340 nan 8.250 nan 0.000 0.475 78 G N 1.269 110.205 108.800 0.227 0.000 2.663 78 G HA2 0.765 4.726 3.960 0.001 0.000 0.299 78 G HA3 0.765 4.726 3.960 0.001 0.000 0.299 78 G C -1.730 173.354 174.900 0.308 0.000 1.372 78 G CA -0.450 44.788 45.100 0.231 0.000 0.781 78 G HN 0.688 nan 8.290 nan 0.000 0.491 79 A N -1.391 121.565 122.820 0.228 0.000 2.449 79 A HA 0.949 5.270 4.320 0.001 0.000 0.302 79 A C -0.055 177.608 177.584 0.131 0.000 1.048 79 A CA 0.072 52.288 52.037 0.298 0.000 0.708 79 A CB 1.795 21.012 19.000 0.362 0.000 1.274 79 A HN 1.953 nan 8.150 nan 0.000 0.410 80 G N -0.634 108.237 108.800 0.118 0.000 2.537 80 G HA2 0.944 4.904 3.960 0.001 0.000 0.308 80 G HA3 0.944 4.904 3.960 0.001 0.000 0.308 80 G C -0.538 174.313 174.900 -0.080 0.000 1.237 80 G CA -0.102 44.937 45.100 -0.102 0.000 0.968 80 G HN 2.054 nan 8.290 nan 0.000 0.481 81 A N -0.646 121.935 122.820 -0.400 0.000 2.586 81 A HA 0.835 5.156 4.320 0.001 0.000 0.290 81 A C -1.983 175.139 177.584 -0.771 0.000 1.086 81 A CA -0.708 51.156 52.037 -0.288 0.000 0.665 81 A CB 0.915 19.923 19.000 0.014 0.000 1.279 81 A HN 0.776 nan 8.150 nan 0.000 0.423 82 F N -0.759 119.197 119.950 0.011 0.000 2.603 82 F HA 0.877 5.404 4.527 0.001 0.000 0.317 82 F C 0.912 176.701 175.800 -0.019 0.000 1.066 82 F CA 0.365 58.364 58.000 -0.001 0.000 0.941 82 F CB 2.465 41.472 39.000 0.012 0.000 1.291 82 F HN 1.218 nan 8.300 nan 0.000 0.472 83 G N 0.085 108.984 108.800 0.166 0.000 2.565 83 G HA2 0.464 4.424 3.960 0.001 0.000 0.142 83 G HA3 0.464 4.424 3.960 0.001 0.000 0.142 83 G C -2.076 172.929 174.900 0.175 0.000 1.181 83 G CA -0.184 44.969 45.100 0.088 0.000 1.066 83 G HN 0.871 nan 8.290 nan 0.000 0.530 84 Y N -1.650 118.672 120.300 0.036 0.000 2.670 84 Y HA 0.824 5.374 4.550 0.001 0.000 0.334 84 Y C -1.842 174.109 175.900 0.084 0.000 1.185 84 Y CA -2.177 55.956 58.100 0.055 0.000 1.053 84 Y CB 1.651 40.136 38.460 0.042 0.000 1.298 84 Y HN 0.808 nan 8.280 nan 0.000 0.459 85 F N 1.976 122.028 119.950 0.169 0.000 2.493 85 F HA 0.571 5.099 4.527 0.001 0.000 0.329 85 F C -0.874 175.079 175.800 0.256 0.000 1.126 85 F CA -0.700 57.353 58.000 0.089 0.000 0.937 85 F CB 1.653 40.692 39.000 0.066 0.000 1.146 85 F HN 0.749 nan 8.300 nan 0.000 0.442 86 E N 5.802 125.683 120.200 -0.532 0.000 2.176 86 E HA 0.456 4.806 4.350 0.001 0.000 0.267 86 E C -1.453 174.709 176.600 -0.730 0.000 0.893 86 E CA -0.858 55.303 56.400 -0.399 0.000 0.761 86 E CB 1.832 31.548 29.700 0.027 0.000 1.133 86 E HN 0.558 nan 8.360 nan 0.000 0.409 87 V N 4.496 124.101 119.914 -0.516 0.000 2.521 87 V HA 0.023 4.143 4.120 0.001 0.000 0.286 87 V C 1.363 177.411 176.094 -0.077 0.000 1.034 87 V CA 0.745 62.909 62.300 -0.228 0.000 1.045 87 V CB 0.872 32.695 31.823 0.000 0.000 0.974 87 V HN 0.941 nan 8.190 nan 0.000 0.480 88 T N 0.897 115.467 114.554 0.027 0.000 3.018 88 T HA 0.196 4.547 4.350 0.001 0.000 0.246 88 T C 0.502 175.169 174.700 -0.056 0.000 1.026 88 T CA 0.225 62.343 62.100 0.029 0.000 1.081 88 T CB 0.109 69.053 68.868 0.127 0.000 0.970 88 T HN 0.645 nan 8.240 nan 0.000 0.475 89 H N 0.337 119.449 119.070 0.069 0.000 2.797 89 H HA 0.624 5.181 4.556 0.001 0.000 0.372 89 H C -1.321 174.064 175.328 0.094 0.000 1.168 89 H CA -1.029 55.067 56.048 0.080 0.000 1.163 89 H CB 1.375 31.191 29.762 0.089 0.000 1.778 89 H HN 0.037 nan 8.280 nan 0.000 0.551 90 D N 2.145 122.664 120.400 0.199 0.000 2.347 90 D HA 0.106 4.747 4.640 0.001 0.000 0.235 90 D C 0.311 176.683 176.300 0.120 0.000 1.149 90 D CA -0.215 53.868 54.000 0.139 0.000 0.850 90 D CB 0.477 41.332 40.800 0.092 0.000 1.061 90 D HN 0.645 nan 8.370 nan 0.000 0.487 91 I N 1.156 121.792 120.570 0.110 0.000 3.762 91 I HA 0.150 4.321 4.170 0.001 0.000 0.333 91 I C 1.399 177.547 176.117 0.051 0.000 1.566 91 I CA -0.491 60.871 61.300 0.103 0.000 1.129 91 I CB 0.293 38.374 38.000 0.135 0.000 1.218 91 I HN 0.094 nan 8.210 nan 0.000 0.456 92 T N -1.080 113.497 114.554 0.039 0.000 3.007 92 T HA -0.119 4.231 4.350 0.001 0.000 0.270 92 T C 1.630 176.303 174.700 -0.045 0.000 1.107 92 T CA 1.320 63.447 62.100 0.044 0.000 1.118 92 T CB -0.393 68.510 68.868 0.057 0.000 0.889 92 T HN 0.691 nan 8.240 nan 0.000 0.506 93 K N 0.063 120.351 120.400 -0.187 0.000 2.283 93 K HA -0.074 4.246 4.320 0.001 0.000 0.202 93 K C 1.425 177.826 176.600 -0.331 0.000 1.048 93 K CA 1.089 57.188 56.287 -0.313 0.000 0.948 93 K CB -0.463 31.740 32.500 -0.494 0.000 0.742 93 K HN 0.515 nan 8.250 nan 0.000 0.458 94 Y N 0.555 120.858 120.300 0.005 0.000 2.500 94 Y HA 0.168 4.718 4.550 0.001 0.000 0.284 94 Y C 1.148 177.048 175.900 -0.000 0.000 1.118 94 Y CA -0.393 57.703 58.100 -0.007 0.000 1.241 94 Y CB 0.977 39.435 38.460 -0.004 0.000 1.171 94 Y HN -0.014 nan 8.280 nan 0.000 0.540 95 S N 0.129 115.933 115.700 0.174 0.000 2.541 95 S HA 0.279 4.750 4.470 0.001 0.000 0.280 95 S C 0.017 174.701 174.600 0.141 0.000 1.112 95 S CA -0.899 57.395 58.200 0.157 0.000 0.925 95 S CB 1.226 64.573 63.200 0.244 0.000 1.067 95 S HN 0.360 nan 8.310 nan 0.000 0.479 96 K N 2.365 122.814 120.400 0.082 0.000 2.374 96 K HA 0.477 4.797 4.320 0.001 0.000 0.196 96 K C 0.612 177.225 176.600 0.020 0.000 1.023 96 K CA -0.016 56.302 56.287 0.051 0.000 1.103 96 K CB 0.106 32.617 32.500 0.017 0.000 0.848 96 K HN 0.524 nan 8.250 nan 0.000 0.528 97 A N 2.425 125.245 122.820 0.000 0.000 2.566 97 A HA -0.020 4.301 4.320 0.001 0.000 0.245 97 A C 0.705 178.174 177.584 -0.193 0.000 1.056 97 A CA 0.030 51.959 52.037 -0.180 0.000 0.757 97 A CB 0.182 18.936 19.000 -0.410 0.000 0.979 97 A HN 0.393 nan 8.150 nan 0.000 0.508 98 K N 2.065 122.352 120.400 -0.189 0.000 2.160 98 K HA -0.146 4.174 4.320 0.001 0.000 0.206 98 K C 1.660 178.150 176.600 -0.183 0.000 1.047 98 K CA 1.419 57.628 56.287 -0.130 0.000 0.930 98 K CB -0.250 32.190 32.500 -0.099 0.000 0.720 98 K HN 0.594 nan 8.250 nan 0.000 0.450 99 V N 0.684 120.361 119.914 -0.395 0.000 2.867 99 V HA -0.182 3.939 4.120 0.001 0.000 0.260 99 V C 0.678 176.596 176.094 -0.295 0.000 1.099 99 V CA 1.588 63.627 62.300 -0.435 0.000 1.122 99 V CB -0.286 31.080 31.823 -0.761 0.000 0.708 99 V HN 0.182 nan 8.190 nan 0.000 0.490 100 F N 0.137 120.097 119.950 0.018 0.000 2.688 100 F HA 0.265 4.793 4.527 0.001 0.000 0.310 100 F C 1.881 177.705 175.800 0.039 0.000 1.098 100 F CA -0.159 57.889 58.000 0.081 0.000 1.228 100 F CB -0.536 38.516 39.000 0.087 0.000 1.042 100 F HN 0.349 nan 8.300 nan 0.000 0.557 101 E N 1.617 121.893 120.200 0.126 0.000 2.130 101 E HA -0.211 4.140 4.350 0.001 0.000 0.196 101 E C -0.030 176.684 176.600 0.191 0.000 0.998 101 E CA 1.994 58.475 56.400 0.134 0.000 0.806 101 E CB -0.589 29.191 29.700 0.134 0.000 0.738 101 E HN 0.604 nan 8.360 nan 0.000 0.459 102 H N -2.481 116.653 119.070 0.107 0.000 3.046 102 H HA 0.439 4.995 4.556 0.001 0.000 0.361 102 H C -0.858 174.512 175.328 0.070 0.000 1.235 102 H CA -1.070 55.023 56.048 0.075 0.000 1.146 102 H CB 0.422 30.209 29.762 0.042 0.000 1.859 102 H HN -0.031 nan 8.280 nan 0.000 0.548 103 I N 1.920 122.593 120.570 0.173 0.000 2.710 103 I HA 0.199 4.370 4.170 0.001 0.000 0.286 103 I C 1.394 177.579 176.117 0.114 0.000 1.181 103 I CA 1.633 62.986 61.300 0.087 0.000 1.430 103 I CB 0.511 38.540 38.000 0.049 0.000 1.367 103 I HN 1.146 nan 8.210 nan 0.000 0.577 104 G N 4.609 113.418 108.800 0.016 0.000 2.217 104 G HA2 -0.303 3.658 3.960 0.001 0.000 0.246 104 G HA3 -0.303 3.658 3.960 0.001 0.000 0.246 104 G C 0.499 175.383 174.900 -0.028 0.000 0.990 104 G CA 0.040 45.150 45.100 0.016 0.000 0.627 104 G HN 0.653 nan 8.290 nan 0.000 0.522 105 K N 1.444 121.743 120.400 -0.169 0.000 2.447 105 K HA 0.337 4.657 4.320 0.001 0.000 0.281 105 K C 0.091 176.620 176.600 -0.117 0.000 1.031 105 K CA 0.295 56.420 56.287 -0.270 0.000 1.019 105 K CB 0.127 32.207 32.500 -0.700 0.000 0.918 105 K HN 0.288 nan 8.250 nan 0.000 0.476 106 K N 2.759 123.131 120.400 -0.047 0.000 2.221 106 K HA 0.288 4.609 4.320 0.001 0.000 0.258 106 K C -0.988 175.669 176.600 0.096 0.000 0.944 106 K CA -0.747 55.549 56.287 0.016 0.000 0.823 106 K CB 2.144 34.581 32.500 -0.105 0.000 1.113 106 K HN 0.503 nan 8.250 nan 0.000 0.431 107 T N 3.554 118.244 114.554 0.227 0.000 2.848 107 T HA 0.336 4.687 4.350 0.001 0.000 0.285 107 T C -2.684 172.176 174.700 0.268 0.000 0.995 107 T CA -1.768 60.471 62.100 0.231 0.000 0.970 107 T CB 1.858 70.905 68.868 0.298 0.000 0.976 107 T HN 0.242 nan 8.240 nan 0.000 0.441 108 P HA 0.369 nan 4.420 nan 0.000 0.271 108 P C -0.637 176.863 177.300 0.333 0.000 1.216 108 P CA -0.383 62.887 63.100 0.284 0.000 0.776 108 P CB 0.321 32.175 31.700 0.256 0.000 0.881 109 I N -1.137 119.569 120.570 0.227 0.000 2.934 109 I HA 0.917 5.087 4.170 0.001 0.000 0.306 109 I C -1.364 174.823 176.117 0.117 0.000 1.110 109 I CA -1.531 59.767 61.300 -0.003 0.000 1.019 109 I CB 2.656 40.410 38.000 -0.409 0.000 1.227 109 I HN 0.233 nan 8.210 nan 0.000 0.434 110 A N 4.004 126.796 122.820 -0.046 0.000 2.374 110 A HA 0.832 5.152 4.320 0.001 0.000 0.305 110 A C -1.119 176.292 177.584 -0.289 0.000 1.053 110 A CA -0.587 51.369 52.037 -0.135 0.000 0.726 110 A CB 1.689 20.765 19.000 0.126 0.000 1.229 110 A HN 0.566 nan 8.150 nan 0.000 0.431 111 V N 1.943 121.571 119.914 -0.477 0.000 2.823 111 V HA 0.716 4.837 4.120 0.001 0.000 0.312 111 V C -0.034 175.733 176.094 -0.546 0.000 1.072 111 V CA -0.705 61.282 62.300 -0.521 0.000 0.937 111 V CB 2.073 33.476 31.823 -0.700 0.000 1.013 111 V HN 0.957 nan 8.190 nan 0.000 0.430 112 R N 2.507 122.651 120.500 -0.594 0.000 2.514 112 R HA 0.605 4.945 4.340 0.001 0.000 0.296 112 R C -1.905 173.997 176.300 -0.663 0.000 1.012 112 R CA -0.401 55.423 56.100 -0.460 0.000 0.897 112 R CB 1.346 31.610 30.300 -0.061 0.000 1.184 112 R HN 0.571 nan 8.270 nan 0.000 0.440 113 F N 1.899 121.609 119.950 -0.401 0.000 2.432 113 F HA 0.599 5.127 4.527 0.001 0.000 0.329 113 F C 0.542 176.147 175.800 -0.326 0.000 1.076 113 F CA -0.149 57.518 58.000 -0.556 0.000 1.018 113 F CB 2.196 40.472 39.000 -1.207 0.000 1.201 113 F HN 0.670 nan 8.300 nan 0.000 0.489 114 S N -0.878 114.874 115.700 0.086 0.000 2.636 114 S HA 0.578 5.049 4.470 0.001 0.000 0.266 114 S C -0.672 174.073 174.600 0.241 0.000 1.147 114 S CA -0.697 57.624 58.200 0.202 0.000 0.815 114 S CB 1.181 64.534 63.200 0.255 0.000 1.119 114 S HN 0.742 nan 8.310 nan 0.000 0.470 115 T N -1.355 113.300 114.554 0.169 0.000 2.920 115 T HA 0.767 5.118 4.350 0.001 0.000 0.292 115 T C 0.817 175.439 174.700 -0.130 0.000 1.093 115 T CA 0.149 62.292 62.100 0.071 0.000 0.944 115 T CB 0.265 69.171 68.868 0.063 0.000 1.605 115 T HN 0.895 nan 8.240 nan 0.000 0.590 116 V N -0.511 119.290 119.914 -0.189 0.000 3.161 116 V HA 0.368 4.488 4.120 0.001 0.000 0.221 116 V C 2.786 178.765 176.094 -0.192 0.000 1.296 116 V CA 0.515 62.598 62.300 -0.363 0.000 1.306 116 V CB -0.935 30.709 31.823 -0.299 0.000 1.171 116 V HN 0.973 nan 8.190 nan 0.000 0.513 117 A N 0.859 123.581 122.820 -0.164 0.000 1.897 117 A HA 0.250 4.571 4.320 0.001 0.000 0.215 117 A C 1.606 179.119 177.584 -0.119 0.000 1.181 117 A CA 1.303 53.236 52.037 -0.174 0.000 0.620 117 A CB -1.070 17.800 19.000 -0.216 0.000 0.821 117 A HN 0.620 nan 8.150 nan 0.000 0.443 118 G N 0.069 108.822 108.800 -0.079 0.000 2.491 118 G HA2 0.415 4.375 3.960 0.001 0.000 0.242 118 G HA3 0.415 4.375 3.960 0.001 0.000 0.242 118 G C -0.248 174.642 174.900 -0.017 0.000 1.266 118 G CA -0.246 44.826 45.100 -0.047 0.000 0.844 118 G HN 0.461 nan 8.290 nan 0.000 0.571 119 E N -0.021 120.172 120.200 -0.011 0.000 2.602 119 E HA 0.392 4.742 4.350 0.001 0.000 0.255 119 E C 0.538 177.161 176.600 0.038 0.000 1.268 119 E CA -0.354 56.056 56.400 0.016 0.000 1.007 119 E CB 0.438 30.146 29.700 0.013 0.000 1.208 119 E HN 0.345 nan 8.360 nan 0.000 0.584 120 S N -0.027 115.705 115.700 0.054 0.000 2.549 120 S HA 0.387 4.857 4.470 0.001 0.000 0.283 120 S C 1.053 175.681 174.600 0.045 0.000 1.320 120 S CA 0.484 58.723 58.200 0.065 0.000 1.058 120 S CB 0.458 63.705 63.200 0.078 0.000 0.882 120 S HN 0.784 nan 8.310 nan 0.000 0.498 121 G N 2.121 110.945 108.800 0.040 0.000 2.279 121 G HA2 -0.295 3.665 3.960 0.001 0.000 0.223 121 G HA3 -0.295 3.665 3.960 0.001 0.000 0.223 121 G C 0.373 175.289 174.900 0.026 0.000 1.015 121 G CA 0.050 45.167 45.100 0.028 0.000 0.621 121 G HN 1.174 nan 8.290 nan 0.000 0.506 122 S N 0.748 116.465 115.700 0.028 0.000 2.587 122 S HA 0.680 5.150 4.470 0.001 0.000 0.260 122 S C 0.702 175.322 174.600 0.033 0.000 1.353 122 S CA 0.679 58.892 58.200 0.021 0.000 0.995 122 S CB 1.482 64.689 63.200 0.011 0.000 0.912 122 S HN 1.984 nan 8.310 nan 0.000 0.568 123 A N 0.657 123.493 122.820 0.027 0.000 2.340 123 A HA 0.412 4.733 4.320 0.001 0.000 0.268 123 A C 0.705 178.320 177.584 0.051 0.000 1.100 123 A CA -0.638 51.420 52.037 0.036 0.000 0.803 123 A CB 0.028 19.039 19.000 0.020 0.000 1.043 123 A HN 0.876 nan 8.150 nan 0.000 0.488 124 D N 0.666 121.111 120.400 0.075 0.000 2.123 124 D HA -0.062 4.578 4.640 0.001 0.000 0.200 124 D C 1.291 177.626 176.300 0.058 0.000 0.976 124 D CA 2.141 56.200 54.000 0.098 0.000 0.831 124 D CB -0.326 40.555 40.800 0.135 0.000 0.974 124 D HN 0.673 nan 8.370 nan 0.000 0.469 125 T N 0.189 114.752 114.554 0.015 0.000 4.313 125 T HA 0.371 4.721 4.350 0.001 0.000 0.272 125 T C 0.263 174.943 174.700 -0.033 0.000 1.298 125 T CA -0.576 61.497 62.100 -0.044 0.000 1.124 125 T CB -0.908 67.864 68.868 -0.161 0.000 1.352 125 T HN -0.058 nan 8.240 nan 0.000 1.013 126 V N -0.991 118.917 119.914 -0.010 0.000 3.007 126 V HA 0.634 4.755 4.120 0.001 0.000 0.311 126 V C 0.012 176.093 176.094 -0.023 0.000 1.120 126 V CA -1.897 60.393 62.300 -0.017 0.000 0.980 126 V CB 1.879 33.693 31.823 -0.015 0.000 1.033 126 V HN 0.563 nan 8.190 nan 0.000 0.429 127 R N 1.750 122.220 120.500 -0.050 0.000 2.421 127 R HA 0.470 4.810 4.340 0.001 0.000 0.305 127 R C -1.034 175.215 176.300 -0.085 0.000 1.039 127 R CA 0.652 56.697 56.100 -0.091 0.000 1.003 127 R CB -0.074 30.113 30.300 -0.188 0.000 0.959 127 R HN 1.004 nan 8.270 nan 0.000 0.427 128 D N 3.809 124.189 120.400 -0.032 0.000 2.884 128 D HA 0.174 4.814 4.640 0.001 0.000 0.255 128 D C -2.813 173.541 176.300 0.091 0.000 1.142 128 D CA -0.789 53.222 54.000 0.019 0.000 0.726 128 D CB 1.668 42.467 40.800 -0.001 0.000 1.436 128 D HN 0.228 nan 8.370 nan 0.000 0.441 129 P HA 0.340 nan 4.420 nan 0.000 0.274 129 P C -0.657 176.765 177.300 0.203 0.000 1.256 129 P CA -0.538 62.686 63.100 0.207 0.000 0.795 129 P CB 0.665 32.548 31.700 0.305 0.000 1.038 130 R N -0.093 120.557 120.500 0.250 0.000 2.562 130 R HA 0.536 4.876 4.340 0.001 0.000 0.298 130 R C 0.387 176.898 176.300 0.352 0.000 0.961 130 R CA -0.628 55.640 56.100 0.280 0.000 0.881 130 R CB 1.643 32.112 30.300 0.281 0.000 1.159 130 R HN 0.616 nan 8.270 nan 0.000 0.450 131 G N 1.173 110.207 108.800 0.389 0.000 2.415 131 G HA2 0.399 4.360 3.960 0.001 0.000 0.269 131 G HA3 0.399 4.360 3.960 0.001 0.000 0.269 131 G C -1.026 174.008 174.900 0.223 0.000 1.209 131 G CA -0.022 45.283 45.100 0.342 0.000 0.835 131 G HN 0.403 nan 8.290 nan 0.000 0.534 132 F N 2.339 122.248 119.950 -0.068 0.000 2.872 132 F HA 0.572 5.099 4.527 0.001 0.000 0.363 132 F C 0.219 175.785 175.800 -0.389 0.000 1.357 132 F CA -1.752 56.139 58.000 -0.183 0.000 1.174 132 F CB 0.537 39.555 39.000 0.031 0.000 1.860 132 F HN 0.653 nan 8.300 nan 0.000 0.615 133 A N 2.750 125.313 122.820 -0.428 0.000 2.328 133 A HA 0.726 5.046 4.320 0.001 0.000 0.284 133 A C -1.003 176.066 177.584 -0.857 0.000 1.160 133 A CA -0.352 51.147 52.037 -0.897 0.000 0.818 133 A CB 0.669 18.548 19.000 -1.868 0.000 1.087 133 A HN 0.304 nan 8.150 nan 0.000 0.504 134 V N 3.345 122.868 119.914 -0.652 0.000 2.444 134 V HA 0.383 4.504 4.120 0.001 0.000 0.294 134 V C 0.045 175.851 176.094 -0.480 0.000 1.022 134 V CA -0.701 61.228 62.300 -0.618 0.000 0.850 134 V CB 1.453 32.743 31.823 -0.888 0.000 0.992 134 V HN 0.918 nan 8.190 nan 0.000 0.426 135 K N 4.474 124.673 120.400 -0.336 0.000 2.240 135 K HA 0.597 4.917 4.320 0.001 0.000 0.271 135 K C -1.605 174.627 176.600 -0.614 0.000 1.018 135 K CA -0.456 55.611 56.287 -0.367 0.000 0.874 135 K CB 0.768 33.010 32.500 -0.430 0.000 1.098 135 K HN 0.458 nan 8.250 nan 0.000 0.458 136 F N 3.938 123.565 119.950 -0.538 0.000 2.415 136 F HA 0.274 4.801 4.527 0.001 0.000 0.348 136 F C -0.458 175.143 175.800 -0.333 0.000 1.119 136 F CA -0.717 57.066 58.000 -0.360 0.000 1.069 136 F CB 0.821 39.666 39.000 -0.259 0.000 1.124 136 F HN 0.405 nan 8.300 nan 0.000 0.472 137 Y N 1.586 121.896 120.300 0.015 0.000 2.724 137 Y HA 0.257 4.808 4.550 0.001 0.000 0.332 137 Y C 1.052 176.869 175.900 -0.139 0.000 1.276 137 Y CA -0.891 57.125 58.100 -0.139 0.000 1.597 137 Y CB -0.226 38.004 38.460 -0.384 0.000 1.584 137 Y HN 0.599 nan 8.280 nan 0.000 0.478 138 T N -2.827 111.744 114.554 0.028 0.000 2.788 138 T HA 0.163 4.513 4.350 0.001 0.000 0.280 138 T C 1.052 175.719 174.700 -0.055 0.000 0.984 138 T CA -0.569 61.519 62.100 -0.021 0.000 0.972 138 T CB 1.070 69.896 68.868 -0.070 0.000 1.039 138 T HN 0.494 nan 8.240 nan 0.000 0.530 139 E N -0.083 120.081 120.200 -0.059 0.000 2.208 139 E HA 0.002 4.353 4.350 0.001 0.000 0.193 139 E C 0.816 177.382 176.600 -0.057 0.000 0.988 139 E CA 0.784 57.151 56.400 -0.056 0.000 0.828 139 E CB -0.017 29.659 29.700 -0.041 0.000 0.763 139 E HN 0.576 nan 8.360 nan 0.000 0.478 140 D N 0.263 120.621 120.400 -0.070 0.000 2.538 140 D HA 0.233 4.874 4.640 0.001 0.000 0.234 140 D C 0.380 176.642 176.300 -0.063 0.000 1.191 140 D CA 0.625 54.583 54.000 -0.070 0.000 0.828 140 D CB 0.049 40.792 40.800 -0.094 0.000 0.981 140 D HN 0.187 nan 8.370 nan 0.000 0.490 141 G N 0.670 109.439 108.800 -0.051 0.000 2.685 141 G HA2 -0.231 3.730 3.960 0.001 0.000 0.387 141 G HA3 -0.231 3.730 3.960 0.001 0.000 0.387 141 G C -0.366 174.519 174.900 -0.026 0.000 1.324 141 G CA -1.045 44.033 45.100 -0.036 0.000 0.878 141 G HN 0.164 nan 8.290 nan 0.000 0.527 142 N N -0.484 118.203 118.700 -0.021 0.000 2.530 142 N HA 0.480 5.221 4.740 0.001 0.000 0.273 142 N C -0.612 174.927 175.510 0.048 0.000 1.173 142 N CA 0.032 53.060 53.050 -0.037 0.000 0.967 142 N CB 1.006 39.431 38.487 -0.104 0.000 1.109 142 N HN 0.684 nan 8.380 nan 0.000 0.453 143 W N 2.694 123.891 121.300 -0.172 0.000 2.475 143 W HA 0.360 5.021 4.660 0.001 0.000 0.320 143 W C -1.435 175.027 176.519 -0.095 0.000 1.022 143 W CA -0.929 56.292 57.345 -0.205 0.000 1.240 143 W CB 0.623 29.833 29.460 -0.416 0.000 1.328 143 W HN 0.325 nan 8.180 nan 0.000 0.439 144 D N 6.077 126.398 120.400 -0.132 0.000 2.349 144 D HA 0.252 4.892 4.640 0.001 0.000 0.232 144 D C -0.637 175.393 176.300 -0.449 0.000 1.071 144 D CA -0.177 53.680 54.000 -0.238 0.000 0.832 144 D CB 1.856 42.642 40.800 -0.024 0.000 1.086 144 D HN 0.407 nan 8.370 nan 0.000 0.504 145 L N 3.406 124.253 121.223 -0.627 0.000 2.321 145 L HA 0.232 4.572 4.340 0.001 0.000 0.272 145 L C -0.569 176.087 176.870 -0.357 0.000 1.050 145 L CA -0.684 53.813 54.840 -0.571 0.000 0.893 145 L CB 0.917 42.497 42.059 -0.798 0.000 1.272 145 L HN 0.068 nan 8.230 nan 0.000 0.435 146 V N 4.590 124.353 119.914 -0.252 0.000 2.223 146 V HA 0.292 4.412 4.120 0.001 0.000 0.249 146 V C 1.058 177.069 176.094 -0.138 0.000 1.233 146 V CA -0.298 61.830 62.300 -0.287 0.000 1.131 146 V CB 0.133 31.754 31.823 -0.336 0.000 1.298 146 V HN 0.769 nan 8.190 nan 0.000 0.498 147 G N 3.023 111.767 108.800 -0.093 0.000 2.557 147 G HA2 0.575 4.535 3.960 0.001 0.000 0.302 147 G HA3 0.575 4.535 3.960 0.001 0.000 0.302 147 G C -0.600 174.339 174.900 0.066 0.000 1.311 147 G CA -0.573 44.534 45.100 0.011 0.000 1.030 147 G HN 0.498 nan 8.290 nan 0.000 0.509 148 N N -1.027 117.738 118.700 0.108 0.000 2.629 148 N HA 0.206 4.946 4.740 0.001 0.000 0.279 148 N C 0.329 175.996 175.510 0.262 0.000 1.344 148 N CA -0.752 52.433 53.050 0.225 0.000 0.789 148 N CB 1.480 40.114 38.487 0.244 0.000 1.508 148 N HN 0.521 nan 8.380 nan 0.000 0.516 149 N N -1.083 117.812 118.700 0.325 0.000 2.362 149 N HA -0.018 4.723 4.740 0.001 0.000 0.204 149 N C -0.392 175.378 175.510 0.434 0.000 1.166 149 N CA 0.098 53.371 53.050 0.371 0.000 0.831 149 N CB 0.035 38.722 38.487 0.334 0.000 1.008 149 N HN 0.397 nan 8.380 nan 0.000 0.472 150 T N -0.034 114.699 114.554 0.299 0.000 2.909 150 T HA 0.374 4.725 4.350 0.001 0.000 0.299 150 T C -2.494 171.974 174.700 -0.387 0.000 1.073 150 T CA -1.725 60.351 62.100 -0.039 0.000 0.999 150 T CB 2.357 71.208 68.868 -0.028 0.000 1.098 150 T HN -0.168 nan 8.240 nan 0.000 0.477 151 P HA 0.208 nan 4.420 nan 0.000 0.245 151 P C 0.467 177.470 177.300 -0.494 0.000 1.206 151 P CA 0.207 62.828 63.100 -0.799 0.000 0.781 151 P CB -0.061 31.093 31.700 -0.910 0.000 0.994 152 I N -5.619 114.656 120.570 -0.492 0.000 3.445 152 I HA 0.684 4.854 4.170 0.001 0.000 0.303 152 I C -1.015 174.924 176.117 -0.296 0.000 1.129 152 I CA -1.659 59.363 61.300 -0.463 0.000 0.989 152 I CB 1.858 39.401 38.000 -0.761 0.000 1.314 152 I HN -0.297 nan 8.210 nan 0.000 0.488 153 F N -0.502 119.173 119.950 -0.458 0.000 2.664 153 F HA 0.489 5.017 4.527 0.001 0.000 0.317 153 F C -0.043 175.514 175.800 -0.405 0.000 1.108 153 F CA -0.725 57.052 58.000 -0.372 0.000 0.957 153 F CB 1.952 40.880 39.000 -0.120 0.000 1.365 153 F HN 0.424 nan 8.300 nan 0.000 0.475 154 F N 2.187 121.577 119.950 -0.933 0.000 2.171 154 F HA -0.020 4.508 4.527 0.001 0.000 0.300 154 F C 0.857 176.476 175.800 -0.303 0.000 1.090 154 F CA 1.124 58.711 58.000 -0.688 0.000 1.293 154 F CB -0.322 38.019 39.000 -1.099 0.000 1.013 154 F HN 0.122 nan 8.300 nan 0.000 0.486 155 I N -1.830 118.827 120.570 0.145 0.000 3.170 155 I HA 0.493 4.663 4.170 0.001 0.000 0.312 155 I C 0.729 176.978 176.117 0.220 0.000 1.085 155 I CA -1.098 60.323 61.300 0.203 0.000 0.999 155 I CB 2.195 40.375 38.000 0.300 0.000 1.233 155 I HN -0.053 nan 8.210 nan 0.000 0.467 156 R N -0.317 120.280 120.500 0.163 0.000 2.487 156 R HA 0.367 4.707 4.340 0.001 0.000 0.272 156 R C -0.536 175.844 176.300 0.132 0.000 0.928 156 R CA -0.277 55.902 56.100 0.132 0.000 1.077 156 R CB 0.472 30.822 30.300 0.084 0.000 1.265 156 R HN 0.704 nan 8.270 nan 0.000 0.537 157 D N 1.788 122.281 120.400 0.154 0.000 2.629 157 D HA 0.205 4.845 4.640 0.001 0.000 0.250 157 D C -1.837 174.566 176.300 0.172 0.000 1.126 157 D CA -2.286 51.796 54.000 0.136 0.000 0.852 157 D CB 2.598 43.471 40.800 0.122 0.000 1.335 157 D HN -0.171 nan 8.370 nan 0.000 0.518 158 P HA -0.107 nan 4.420 nan 0.000 0.221 158 P C 1.716 179.126 177.300 0.184 0.000 1.145 158 P CA 0.447 63.632 63.100 0.141 0.000 0.795 158 P CB 0.608 32.340 31.700 0.055 0.000 0.775 159 I N -1.133 119.524 120.570 0.145 0.000 2.916 159 I HA -0.130 4.040 4.170 0.001 0.000 0.267 159 I C 1.794 178.012 176.117 0.168 0.000 1.263 159 I CA 0.702 62.080 61.300 0.130 0.000 1.471 159 I CB -0.053 37.999 38.000 0.086 0.000 1.089 159 I HN -0.148 nan 8.210 nan 0.000 0.468 160 L N -0.992 120.372 121.223 0.235 0.000 2.567 160 L HA 0.007 4.348 4.340 0.001 0.000 0.225 160 L C 1.782 178.831 176.870 0.299 0.000 1.119 160 L CA 0.253 55.267 54.840 0.290 0.000 0.871 160 L CB -0.310 41.975 42.059 0.377 0.000 1.036 160 L HN 0.154 nan 8.230 nan 0.000 0.459 161 F N 1.925 121.975 119.950 0.167 0.000 2.069 161 F HA -0.155 4.372 4.527 0.001 0.000 0.298 161 F C -0.423 175.385 175.800 0.013 0.000 1.113 161 F CA 1.771 59.877 58.000 0.176 0.000 1.214 161 F CB -0.980 38.109 39.000 0.148 0.000 0.978 161 F HN 0.087 nan 8.300 nan 0.000 0.474 162 P HA -0.168 nan 4.420 nan 0.000 0.216 162 P C 1.813 178.736 177.300 -0.629 0.000 1.153 162 P CA 2.361 65.253 63.100 -0.347 0.000 0.858 162 P CB -0.070 31.496 31.700 -0.223 0.000 0.789 163 S N -1.370 114.115 115.700 -0.359 0.000 2.368 163 S HA -0.163 4.307 4.470 0.001 0.000 0.225 163 S C 1.655 175.868 174.600 -0.645 0.000 1.030 163 S CA 1.036 59.035 58.200 -0.335 0.000 0.999 163 S CB -1.244 61.921 63.200 -0.059 0.000 0.844 163 S HN 0.183 nan 8.310 nan 0.000 0.459 164 F N 2.325 121.731 119.950 -0.907 0.000 2.095 164 F HA -0.166 4.361 4.527 0.001 0.000 0.298 164 F C 1.881 177.153 175.800 -0.880 0.000 1.104 164 F CA 1.280 58.534 58.000 -1.243 0.000 1.232 164 F CB -0.141 38.445 39.000 -0.689 0.000 0.987 164 F HN 0.088 nan 8.300 nan 0.000 0.475 165 I N 0.492 120.412 120.570 -1.084 0.000 2.286 165 I HA -0.309 3.862 4.170 0.001 0.000 0.248 165 I C 2.363 178.099 176.117 -0.634 0.000 1.115 165 I CA 1.721 62.436 61.300 -0.976 0.000 1.392 165 I CB -1.844 35.695 38.000 -0.767 0.000 1.065 165 I HN 0.359 nan 8.210 nan 0.000 0.418 166 H N 0.488 119.216 119.070 -0.570 0.000 2.353 166 H HA -0.132 4.424 4.556 0.001 0.000 0.300 166 H C 2.461 177.512 175.328 -0.462 0.000 1.090 166 H CA 1.553 57.353 56.048 -0.414 0.000 1.327 166 H CB 0.218 29.803 29.762 -0.295 0.000 1.383 166 H HN 0.382 nan 8.280 nan 0.000 0.508 167 S N 0.398 115.810 115.700 -0.480 0.000 2.423 167 S HA -0.122 4.348 4.470 0.001 0.000 0.231 167 S C 1.842 176.080 174.600 -0.603 0.000 1.014 167 S CA 0.710 58.605 58.200 -0.508 0.000 0.965 167 S CB 0.083 62.928 63.200 -0.591 0.000 0.785 167 S HN 0.349 nan 8.310 nan 0.000 0.495 168 Q N 0.902 120.231 119.800 -0.785 0.000 2.389 168 Q HA 0.281 4.621 4.340 0.001 0.000 0.204 168 Q C 0.847 176.564 176.000 -0.472 0.000 0.944 168 Q CA 0.661 56.019 55.803 -0.740 0.000 0.908 168 Q CB 0.102 28.247 28.738 -0.989 0.000 1.002 168 Q HN 0.654 nan 8.270 nan 0.000 0.493 169 K N 0.088 120.251 120.400 -0.395 0.000 2.617 169 K HA 0.346 4.666 4.320 0.001 0.000 0.298 169 K C 0.184 176.637 176.600 -0.246 0.000 0.984 169 K CA -0.657 55.459 56.287 -0.285 0.000 1.299 169 K CB 0.551 32.909 32.500 -0.238 0.000 1.608 169 K HN -0.133 nan 8.250 nan 0.000 0.730 170 R N 1.672 122.029 120.500 -0.238 0.000 2.459 170 R HA 0.129 4.469 4.340 0.001 0.000 0.281 170 R C 0.038 176.234 176.300 -0.173 0.000 1.050 170 R CA -0.642 55.318 56.100 -0.234 0.000 1.055 170 R CB 0.449 30.519 30.300 -0.383 0.000 1.045 170 R HN 0.473 nan 8.270 nan 0.000 0.495 171 N N 3.600 122.224 118.700 -0.127 0.000 2.454 171 N HA -0.019 4.722 4.740 0.001 0.000 0.260 171 N C -1.551 173.926 175.510 -0.056 0.000 1.218 171 N CA -1.125 51.873 53.050 -0.088 0.000 0.904 171 N CB 0.983 39.437 38.487 -0.055 0.000 1.065 171 N HN 0.365 nan 8.380 nan 0.000 0.462 172 P HA -0.168 nan 4.420 nan 0.000 0.221 172 P C 0.824 178.112 177.300 -0.020 0.000 1.145 172 P CA 1.388 64.454 63.100 -0.058 0.000 0.795 172 P CB 0.449 32.090 31.700 -0.097 0.000 0.775 173 Q N 0.006 119.798 119.800 -0.013 0.000 2.388 173 Q HA -0.031 4.310 4.340 0.001 0.000 0.204 173 Q C 2.168 178.177 176.000 0.015 0.000 0.946 173 Q CA 1.471 57.270 55.803 -0.006 0.000 0.880 173 Q CB -0.223 28.508 28.738 -0.011 0.000 0.997 173 Q HN 0.184 nan 8.270 nan 0.000 0.552 174 T N -2.835 111.731 114.554 0.020 0.000 2.985 174 T HA -0.110 4.240 4.350 0.001 0.000 0.266 174 T C 0.424 175.186 174.700 0.104 0.000 1.076 174 T CA 1.192 63.314 62.100 0.037 0.000 1.135 174 T CB -0.247 68.629 68.868 0.014 0.000 0.890 174 T HN 0.638 nan 8.240 nan 0.000 0.480 175 H N -0.133 118.907 119.070 -0.049 0.000 2.903 175 H HA -0.092 4.465 4.556 0.001 0.000 0.285 175 H C -0.765 174.534 175.328 -0.048 0.000 1.231 175 H CA 0.385 56.402 56.048 -0.053 0.000 1.135 175 H CB -2.237 27.499 29.762 -0.043 0.000 1.328 175 H HN 0.560 nan 8.280 nan 0.000 0.388 176 L N -0.015 121.166 121.223 -0.069 0.000 2.319 176 L HA 0.451 4.792 4.340 0.001 0.000 0.267 176 L C 0.623 177.427 176.870 -0.110 0.000 1.011 176 L CA -1.492 53.294 54.840 -0.088 0.000 0.818 176 L CB 1.235 43.273 42.059 -0.035 0.000 1.316 176 L HN -0.100 nan 8.230 nan 0.000 0.432 177 K N 1.169 121.511 120.400 -0.098 0.000 2.448 177 K HA 0.067 4.388 4.320 0.001 0.000 0.278 177 K C -0.695 175.868 176.600 -0.061 0.000 1.009 177 K CA 0.415 56.650 56.287 -0.087 0.000 0.995 177 K CB 0.102 32.575 32.500 -0.045 0.000 0.917 177 K HN 0.333 nan 8.250 nan 0.000 0.481 178 D N 4.847 125.203 120.400 -0.074 0.000 2.420 178 D HA 0.191 4.831 4.640 0.001 0.000 0.255 178 D C -1.950 174.327 176.300 -0.039 0.000 1.185 178 D CA -2.110 51.856 54.000 -0.055 0.000 0.904 178 D CB 1.321 42.080 40.800 -0.068 0.000 1.102 178 D HN 0.228 nan 8.370 nan 0.000 0.534 179 P HA -0.095 nan 4.420 nan 0.000 0.225 179 P C 0.673 178.044 177.300 0.118 0.000 1.148 179 P CA 0.587 63.721 63.100 0.057 0.000 0.779 179 P CB 0.838 32.475 31.700 -0.106 0.000 0.780 180 D N -0.703 119.718 120.400 0.035 0.000 2.123 180 D HA -0.021 4.619 4.640 0.001 0.000 0.200 180 D C 2.157 178.471 176.300 0.023 0.000 0.976 180 D CA 1.061 55.080 54.000 0.031 0.000 0.831 180 D CB -0.534 40.273 40.800 0.011 0.000 0.974 180 D HN 0.126 nan 8.370 nan 0.000 0.469 181 M N -0.345 119.238 119.600 -0.028 0.000 2.099 181 M HA -0.132 4.349 4.480 0.001 0.000 0.262 181 M C 2.227 178.432 176.300 -0.157 0.000 1.067 181 M CA 0.765 56.020 55.300 -0.074 0.000 1.124 181 M CB -0.041 32.484 32.600 -0.126 0.000 1.353 181 M HN -0.106 nan 8.290 nan 0.000 0.410 182 V N -0.835 118.925 119.914 -0.258 0.000 2.233 182 V HA -0.293 3.827 4.120 0.001 0.000 0.247 182 V C 1.746 177.482 176.094 -0.597 0.000 1.050 182 V CA 2.178 64.118 62.300 -0.600 0.000 1.010 182 V CB -0.771 30.715 31.823 -0.562 0.000 0.637 182 V HN 0.593 nan 8.190 nan 0.000 0.444 183 W N -0.266 121.019 121.300 -0.025 0.000 2.584 183 W HA -0.014 4.647 4.660 0.001 0.000 0.264 183 W C 2.255 178.812 176.519 0.063 0.000 1.264 183 W CA 0.795 58.206 57.345 0.111 0.000 1.306 183 W CB -0.276 29.251 29.460 0.113 0.000 1.110 183 W HN 0.288 nan 8.180 nan 0.000 0.606 184 D N -0.073 120.434 120.400 0.179 0.000 2.117 184 D HA -0.236 4.404 4.640 0.001 0.000 0.198 184 D C 1.817 178.208 176.300 0.152 0.000 0.982 184 D CA 1.222 55.299 54.000 0.127 0.000 0.828 184 D CB -0.409 40.455 40.800 0.106 0.000 0.967 184 D HN 0.113 nan 8.370 nan 0.000 0.464 185 F N -0.304 119.640 119.950 -0.010 0.000 2.051 185 F HA -0.135 4.392 4.527 0.001 0.000 0.296 185 F C 1.937 177.815 175.800 0.130 0.000 1.122 185 F CA 1.405 59.404 58.000 -0.002 0.000 1.201 185 F CB -0.279 38.642 39.000 -0.131 0.000 0.978 185 F HN 0.011 nan 8.300 nan 0.000 0.472 186 W N 1.073 122.430 121.300 0.096 0.000 2.338 186 W HA -0.191 4.469 4.660 0.001 0.000 0.304 186 W C 3.078 179.572 176.519 -0.042 0.000 1.212 186 W CA 1.859 59.202 57.345 -0.004 0.000 1.264 186 W CB -1.776 27.689 29.460 0.009 0.000 1.142 186 W HN 0.265 nan 8.180 nan 0.000 0.512 187 S N -0.353 115.523 115.700 0.293 0.000 2.402 187 S HA -0.123 4.347 4.470 0.001 0.000 0.229 187 S C 1.914 176.525 174.600 0.018 0.000 1.021 187 S CA 1.076 59.354 58.200 0.130 0.000 0.974 187 S CB -0.876 62.410 63.200 0.143 0.000 0.800 187 S HN 0.250 nan 8.310 nan 0.000 0.484 188 L N 0.020 121.233 121.223 -0.017 0.000 2.341 188 L HA 0.211 4.552 4.340 0.001 0.000 0.214 188 L C 0.914 177.697 176.870 -0.144 0.000 1.115 188 L CA 0.398 55.197 54.840 -0.067 0.000 0.820 188 L CB -0.042 41.980 42.059 -0.061 0.000 0.944 188 L HN 0.133 nan 8.230 nan 0.000 0.452 189 R N 0.584 120.947 120.500 -0.227 0.000 2.860 189 R HA 0.216 4.556 4.340 0.001 0.000 0.282 189 R C -1.875 174.341 176.300 -0.140 0.000 1.408 189 R CA -1.988 53.968 56.100 -0.240 0.000 1.636 189 R CB 0.063 30.069 30.300 -0.489 0.000 1.187 189 R HN 0.000 nan 8.270 nan 0.000 0.611 190 P HA -0.190 nan 4.420 nan 0.000 0.227 190 P C 0.790 178.013 177.300 -0.129 0.000 1.145 190 P CA 0.993 64.012 63.100 -0.135 0.000 0.769 190 P CB 0.366 31.990 31.700 -0.128 0.000 0.769 191 E N 0.901 121.041 120.200 -0.100 0.000 2.409 191 E HA -0.106 4.244 4.350 0.001 0.000 0.198 191 E C 1.448 177.980 176.600 -0.114 0.000 1.024 191 E CA 1.234 57.580 56.400 -0.090 0.000 0.861 191 E CB -0.888 28.782 29.700 -0.051 0.000 0.788 191 E HN 0.362 nan 8.360 nan 0.000 0.521 192 S N 0.660 116.286 115.700 -0.123 0.000 2.522 192 S HA 0.030 4.500 4.470 0.001 0.000 0.227 192 S C 2.100 176.540 174.600 -0.266 0.000 0.986 192 S CA 0.048 58.143 58.200 -0.176 0.000 0.929 192 S CB -0.579 62.550 63.200 -0.118 0.000 0.769 192 S HN 0.186 nan 8.310 nan 0.000 0.529 193 L N 1.018 122.116 121.223 -0.209 0.000 2.051 193 L HA -0.242 4.098 4.340 0.001 0.000 0.214 193 L C 2.854 179.699 176.870 -0.040 0.000 1.076 193 L CA 2.251 57.007 54.840 -0.139 0.000 0.758 193 L CB -0.854 41.126 42.059 -0.131 0.000 0.890 193 L HN 0.512 nan 8.230 nan 0.000 0.433 194 H N -0.960 117.952 119.070 -0.263 0.000 2.293 194 H HA -0.245 4.311 4.556 0.001 0.000 0.300 194 H C 2.396 177.310 175.328 -0.689 0.000 1.082 194 H CA 1.549 57.352 56.048 -0.407 0.000 1.308 194 H CB 0.339 29.814 29.762 -0.477 0.000 1.375 194 H HN 0.210 nan 8.280 nan 0.000 0.495 195 Q N 0.529 119.901 119.800 -0.714 0.000 2.172 195 Q HA -0.064 4.276 4.340 0.001 0.000 0.200 195 Q C 2.234 177.855 176.000 -0.631 0.000 0.964 195 Q CA 1.124 56.333 55.803 -0.991 0.000 0.855 195 Q CB -0.160 27.743 28.738 -1.391 0.000 0.918 195 Q HN 0.331 nan 8.270 nan 0.000 0.444 196 V N 0.091 119.767 119.914 -0.397 0.000 2.515 196 V HA -0.205 3.915 4.120 0.001 0.000 0.250 196 V C 2.111 178.360 176.094 0.260 0.000 1.058 196 V CA 1.857 64.093 62.300 -0.107 0.000 1.064 196 V CB -0.544 31.106 31.823 -0.287 0.000 0.675 196 V HN 0.328 nan 8.190 nan 0.000 0.461 197 S N -0.620 115.240 115.700 0.267 0.000 2.402 197 S HA -0.042 4.428 4.470 0.001 0.000 0.229 197 S C 1.754 176.655 174.600 0.502 0.000 1.021 197 S CA 1.304 59.814 58.200 0.517 0.000 0.974 197 S CB -0.332 63.250 63.200 0.637 0.000 0.800 197 S HN 0.593 nan 8.310 nan 0.000 0.484 198 F N 0.751 120.616 119.950 -0.142 0.000 2.128 198 F HA -0.044 4.484 4.527 0.001 0.000 0.295 198 F C 2.230 178.014 175.800 -0.027 0.000 1.100 198 F CA 0.245 58.123 58.000 -0.204 0.000 1.260 198 F CB -0.238 38.519 39.000 -0.405 0.000 1.009 198 F HN 0.177 nan 8.300 nan 0.000 0.476 199 L N -0.180 121.140 121.223 0.160 0.000 2.042 199 L HA -0.211 4.130 4.340 0.001 0.000 0.210 199 L C 1.487 178.344 176.870 -0.021 0.000 1.076 199 L CA 1.940 56.809 54.840 0.047 0.000 0.749 199 L CB -0.928 41.146 42.059 0.026 0.000 0.893 199 L HN 0.010 nan 8.230 nan 0.000 0.432 200 F N -0.677 119.381 119.950 0.180 0.000 2.773 200 F HA 0.155 4.682 4.527 0.001 0.000 0.304 200 F C 1.660 177.561 175.800 0.169 0.000 1.129 200 F CA 0.235 58.345 58.000 0.184 0.000 1.378 200 F CB -0.548 38.584 39.000 0.221 0.000 1.095 200 F HN 0.170 nan 8.300 nan 0.000 0.565 201 S N -1.070 114.804 115.700 0.290 0.000 2.646 201 S HA 0.109 4.580 4.470 0.001 0.000 0.273 201 S C 1.245 175.924 174.600 0.132 0.000 1.168 201 S CA -0.646 57.688 58.200 0.223 0.000 1.013 201 S CB 0.625 63.986 63.200 0.269 0.000 1.098 201 S HN 0.095 nan 8.310 nan 0.000 0.544 202 D N 0.551 121.005 120.400 0.089 0.000 2.149 202 D HA -0.069 4.571 4.640 0.001 0.000 0.198 202 D C 1.782 178.116 176.300 0.056 0.000 0.990 202 D CA 1.115 55.149 54.000 0.057 0.000 0.839 202 D CB -0.281 40.538 40.800 0.032 0.000 0.948 202 D HN 0.519 nan 8.370 nan 0.000 0.460 203 R N 0.489 121.028 120.500 0.063 0.000 2.339 203 R HA 0.046 4.386 4.340 0.001 0.000 0.199 203 R C 2.061 178.404 176.300 0.073 0.000 1.018 203 R CA 0.354 56.496 56.100 0.069 0.000 1.036 203 R CB -0.229 30.111 30.300 0.066 0.000 0.899 203 R HN 0.115 nan 8.270 nan 0.000 0.473 204 G N 1.148 109.981 108.800 0.056 0.000 2.422 204 G HA2 -0.119 3.841 3.960 0.001 0.000 0.218 204 G HA3 -0.119 3.841 3.960 0.001 0.000 0.218 204 G C 0.840 175.754 174.900 0.023 0.000 1.140 204 G CA 0.374 45.489 45.100 0.025 0.000 0.775 204 G HN 0.203 nan 8.290 nan 0.000 0.545 205 I N 2.367 122.954 120.570 0.027 0.000 2.698 205 I HA 0.242 4.412 4.170 0.001 0.000 0.276 205 I C -2.435 173.701 176.117 0.032 0.000 1.166 205 I CA -2.027 59.285 61.300 0.020 0.000 1.101 205 I CB 2.124 40.120 38.000 -0.007 0.000 1.305 205 I HN -0.084 nan 8.210 nan 0.000 0.526 206 P HA -0.015 nan 4.420 nan 0.000 0.272 206 P C -0.481 176.865 177.300 0.076 0.000 1.223 206 P CA -0.111 63.039 63.100 0.084 0.000 0.784 206 P CB 1.141 32.916 31.700 0.125 0.000 0.923 207 D N 1.436 121.899 120.400 0.106 0.000 2.455 207 D HA 0.297 4.938 4.640 0.001 0.000 0.234 207 D C 0.932 177.379 176.300 0.246 0.000 1.224 207 D CA 0.862 54.958 54.000 0.161 0.000 0.999 207 D CB -1.101 39.763 40.800 0.106 0.000 1.072 207 D HN 0.653 nan 8.370 nan 0.000 0.514 208 G N 3.599 112.499 108.800 0.167 0.000 2.860 208 G HA2 -0.263 3.697 3.960 0.001 0.000 0.553 208 G HA3 -0.263 3.697 3.960 0.001 0.000 0.553 208 G C 0.777 175.569 174.900 -0.181 0.000 1.439 208 G CA -0.447 44.610 45.100 -0.072 0.000 0.879 208 G HN 0.618 nan 8.290 nan 0.000 0.545 209 H N 0.573 119.529 119.070 -0.191 0.000 2.529 209 H HA 0.026 4.583 4.556 0.001 0.000 0.277 209 H C 2.705 177.808 175.328 -0.376 0.000 0.999 209 H CA 1.431 57.160 56.048 -0.533 0.000 1.256 209 H CB 0.142 29.144 29.762 -1.266 0.000 1.402 209 H HN 0.544 nan 8.280 nan 0.000 0.566 210 R N 0.180 120.599 120.500 -0.135 0.000 2.236 210 R HA -0.001 4.340 4.340 0.001 0.000 0.208 210 R C 0.417 176.550 176.300 -0.280 0.000 1.036 210 R CA 0.508 56.505 56.100 -0.170 0.000 1.001 210 R CB 0.056 30.119 30.300 -0.396 0.000 0.896 210 R HN 0.444 nan 8.270 nan 0.000 0.464 211 H N 0.175 119.279 119.070 0.057 0.000 2.524 211 H HA 0.230 4.786 4.556 0.001 0.000 0.297 211 H C 0.047 175.455 175.328 0.134 0.000 1.115 211 H CA -0.448 55.638 56.048 0.063 0.000 1.027 211 H CB 0.199 29.982 29.762 0.035 0.000 1.591 211 H HN 0.102 nan 8.280 nan 0.000 0.543 212 M N -1.762 118.030 119.600 0.321 0.000 2.631 212 M HA 0.532 5.012 4.480 0.001 0.000 0.288 212 M C -1.307 175.294 176.300 0.502 0.000 1.260 212 M CA -1.185 54.320 55.300 0.342 0.000 0.842 212 M CB 2.192 34.966 32.600 0.290 0.000 1.743 212 M HN -0.188 nan 8.290 nan 0.000 0.461 213 N N -0.170 118.746 118.700 0.361 0.000 2.491 213 N HA 0.841 5.581 4.740 0.001 0.000 0.279 213 N C -0.729 174.788 175.510 0.013 0.000 1.236 213 N CA -0.185 52.986 53.050 0.202 0.000 0.982 213 N CB 1.642 40.075 38.487 -0.089 0.000 1.194 213 N HN 0.904 nan 8.380 nan 0.000 0.582 214 G N -0.723 107.634 108.800 -0.738 0.000 2.667 214 G HA2 0.669 4.629 3.960 0.001 0.000 0.298 214 G HA3 0.669 4.629 3.960 0.001 0.000 0.298 214 G C -1.939 171.814 174.900 -1.913 0.000 1.377 214 G CA -0.326 43.971 45.100 -1.338 0.000 0.964 214 G HN 0.392 nan 8.290 nan 0.000 0.493 215 Y N -0.517 119.238 120.300 -0.908 0.000 2.562 215 Y HA 0.507 5.058 4.550 0.001 0.000 0.345 215 Y C 1.169 176.908 175.900 -0.268 0.000 1.045 215 Y CA -0.488 57.258 58.100 -0.590 0.000 1.028 215 Y CB 2.446 40.647 38.460 -0.432 0.000 1.297 215 Y HN 0.648 nan 8.280 nan 0.000 0.463 216 G N -0.143 108.733 108.800 0.127 0.000 2.572 216 G HA2 0.111 4.071 3.960 0.001 0.000 0.216 216 G HA3 0.111 4.071 3.960 0.001 0.000 0.216 216 G C 0.856 175.868 174.900 0.187 0.000 1.133 216 G CA 0.909 46.192 45.100 0.305 0.000 0.791 216 G HN 0.718 nan 8.290 nan 0.000 0.538 217 S N -0.949 114.741 115.700 -0.017 0.000 1.577 217 S HA -0.241 4.229 4.470 0.001 0.000 0.240 217 S C 0.994 175.429 174.600 -0.276 0.000 0.755 217 S CA 1.370 59.430 58.200 -0.233 0.000 1.398 217 S CB -1.241 61.760 63.200 -0.333 0.000 1.552 217 S HN 0.687 nan 8.310 nan 0.000 0.510 218 H N 1.664 120.674 119.070 -0.101 0.000 2.703 218 H HA 0.328 4.884 4.556 0.001 0.000 0.377 218 H C 0.476 175.609 175.328 -0.324 0.000 1.392 218 H CA 0.939 56.811 56.048 -0.293 0.000 1.458 218 H CB 0.012 29.427 29.762 -0.579 0.000 1.529 218 H HN 0.360 nan 8.280 nan 0.000 0.619 219 T N 2.368 116.801 114.554 -0.202 0.000 2.767 219 T HA 0.343 4.694 4.350 0.001 0.000 0.288 219 T C -0.066 174.550 174.700 -0.140 0.000 0.963 219 T CA -0.246 61.756 62.100 -0.162 0.000 1.019 219 T CB 0.027 68.898 68.868 0.004 0.000 0.923 219 T HN 0.205 nan 8.240 nan 0.000 0.468 220 F N 1.356 121.370 119.950 0.107 0.000 2.671 220 F HA 0.647 5.175 4.527 0.001 0.000 0.373 220 F C 0.528 176.510 175.800 0.303 0.000 1.122 220 F CA -1.189 56.933 58.000 0.204 0.000 1.082 220 F CB 1.441 40.604 39.000 0.271 0.000 1.399 220 F HN 0.218 nan 8.300 nan 0.000 0.509 221 K N 1.363 122.062 120.400 0.498 0.000 2.397 221 K HA 0.651 4.972 4.320 0.001 0.000 0.253 221 K C -1.909 174.818 176.600 0.212 0.000 0.932 221 K CA -0.436 56.054 56.287 0.338 0.000 0.795 221 K CB 1.272 33.946 32.500 0.290 0.000 1.159 221 K HN 0.564 nan 8.250 nan 0.000 0.424 222 L N 3.999 125.295 121.223 0.122 0.000 2.329 222 L HA 0.576 4.917 4.340 0.001 0.000 0.279 222 L C -0.867 176.007 176.870 0.006 0.000 1.014 222 L CA -1.273 53.619 54.840 0.087 0.000 0.814 222 L CB 1.970 44.092 42.059 0.106 0.000 1.257 222 L HN 0.330 nan 8.230 nan 0.000 0.424 223 V N 1.783 121.697 119.914 0.000 0.000 2.588 223 V HA 0.387 4.508 4.120 0.001 0.000 0.304 223 V C -0.382 175.706 176.094 -0.010 0.000 1.042 223 V CA -0.855 61.411 62.300 -0.056 0.000 0.877 223 V CB 1.895 33.689 31.823 -0.048 0.000 0.996 223 V HN 0.907 nan 8.190 nan 0.000 0.425 224 N N 3.761 122.446 118.700 -0.025 0.000 2.491 224 N HA 0.517 5.257 4.740 0.001 0.000 0.279 224 N C 1.147 176.651 175.510 -0.009 0.000 1.236 224 N CA -0.125 52.922 53.050 -0.006 0.000 0.982 224 N CB 1.019 39.494 38.487 -0.019 0.000 1.194 224 N HN 0.583 nan 8.380 nan 0.000 0.582 225 A N -0.013 122.805 122.820 -0.003 0.000 1.958 225 A HA -0.264 4.057 4.320 0.001 0.000 0.221 225 A C 0.887 178.468 177.584 -0.004 0.000 1.178 225 A CA 1.785 53.821 52.037 -0.001 0.000 0.642 225 A CB -1.131 17.869 19.000 0.000 0.000 0.816 225 A HN 0.853 nan 8.150 nan 0.000 0.453 226 N N -1.551 117.142 118.700 -0.012 0.000 2.671 226 N HA 0.315 5.056 4.740 0.001 0.000 0.303 226 N C 0.783 176.287 175.510 -0.010 0.000 1.351 226 N CA 0.492 53.536 53.050 -0.010 0.000 0.991 226 N CB 0.232 38.711 38.487 -0.013 0.000 1.307 226 N HN 0.599 nan 8.380 nan 0.000 0.512 227 G N 0.764 109.563 108.800 -0.002 0.000 2.200 227 G HA2 -0.339 3.622 3.960 0.001 0.000 0.267 227 G HA3 -0.339 3.622 3.960 0.001 0.000 0.267 227 G C -0.228 174.654 174.900 -0.030 0.000 0.993 227 G CA 0.404 45.514 45.100 0.018 0.000 0.701 227 G HN 0.602 nan 8.290 nan 0.000 0.524 228 E N 0.215 120.361 120.200 -0.089 0.000 2.331 228 E HA 0.626 4.976 4.350 0.001 0.000 0.272 228 E C 0.428 176.858 176.600 -0.283 0.000 1.036 228 E CA 0.239 56.535 56.400 -0.174 0.000 0.864 228 E CB 1.289 30.914 29.700 -0.125 0.000 1.035 228 E HN 0.633 nan 8.360 nan 0.000 0.408 229 A N 2.188 124.696 122.820 -0.520 0.000 2.401 229 A HA 0.731 5.051 4.320 0.001 0.000 0.310 229 A C -0.743 176.520 177.584 -0.535 0.000 1.075 229 A CA -0.693 50.991 52.037 -0.587 0.000 0.746 229 A CB 1.265 19.663 19.000 -1.003 0.000 1.277 229 A HN 0.434 nan 8.150 nan 0.000 0.425 230 V N -1.535 118.257 119.914 -0.203 0.000 3.130 230 V HA 0.802 4.922 4.120 0.001 0.000 0.310 230 V C -1.290 174.840 176.094 0.061 0.000 1.158 230 V CA -1.056 61.235 62.300 -0.014 0.000 1.029 230 V CB 1.199 33.054 31.823 0.053 0.000 1.057 230 V HN 0.774 nan 8.190 nan 0.000 0.436 231 Y N 1.102 121.595 120.300 0.322 0.000 2.403 231 Y HA 0.845 5.395 4.550 0.001 0.000 0.323 231 Y C 0.680 176.756 175.900 0.294 0.000 1.226 231 Y CA -0.038 58.252 58.100 0.318 0.000 1.235 231 Y CB 1.653 40.324 38.460 0.352 0.000 1.248 231 Y HN 1.274 nan 8.280 nan 0.000 0.489 232 C N 0.297 119.839 119.300 0.403 0.000 3.332 232 C HA 0.792 5.253 4.460 0.001 0.000 0.329 232 C C -1.727 173.090 174.990 -0.289 0.000 1.434 232 C CA -1.273 57.791 59.018 0.076 0.000 1.314 232 C CB 2.041 29.668 27.740 -0.188 0.000 1.664 232 C HN 0.732 nan 8.230 nan 0.000 0.457 233 K N 0.690 120.825 120.400 -0.441 0.000 2.422 233 K HA 0.648 4.969 4.320 0.001 0.000 0.251 233 K C -1.789 174.622 176.600 -0.314 0.000 0.933 233 K CA -0.110 55.919 56.287 -0.431 0.000 0.798 233 K CB 1.880 34.080 32.500 -0.499 0.000 1.238 233 K HN 0.712 nan 8.250 nan 0.000 0.428 234 F N 1.993 121.949 119.950 0.011 0.000 2.420 234 F HA 0.365 4.893 4.527 0.001 0.000 0.342 234 F C 0.771 176.473 175.800 -0.164 0.000 1.113 234 F CA -0.278 57.690 58.000 -0.052 0.000 1.059 234 F CB 1.090 40.088 39.000 -0.003 0.000 1.128 234 F HN 0.253 nan 8.300 nan 0.000 0.475 235 H N 3.068 122.125 119.070 -0.020 0.000 2.679 235 H HA 0.326 4.882 4.556 0.001 0.000 0.360 235 H C -1.524 173.799 175.328 -0.007 0.000 1.105 235 H CA -0.800 55.214 56.048 -0.057 0.000 1.196 235 H CB 2.291 32.094 29.762 0.069 0.000 1.636 235 H HN 0.690 nan 8.280 nan 0.000 0.531 236 Y N 0.515 120.746 120.300 -0.116 0.000 2.445 236 Y HA 0.362 4.913 4.550 0.001 0.000 0.332 236 Y C -0.606 175.420 175.900 0.210 0.000 1.037 236 Y CA -1.226 56.922 58.100 0.080 0.000 1.296 236 Y CB 0.635 39.142 38.460 0.077 0.000 1.099 236 Y HN 0.134 nan 8.280 nan 0.000 0.496 237 K N 1.870 122.527 120.400 0.429 0.000 2.270 237 K HA 0.173 4.493 4.320 0.001 0.000 0.276 237 K C 0.152 176.996 176.600 0.407 0.000 1.023 237 K CA -0.378 56.129 56.287 0.366 0.000 0.955 237 K CB 1.817 34.510 32.500 0.321 0.000 0.975 237 K HN 0.792 nan 8.250 nan 0.000 0.471 238 T N 1.759 116.479 114.554 0.277 0.000 2.799 238 T HA 0.021 4.372 4.350 0.001 0.000 0.296 238 T C 0.460 175.075 174.700 -0.143 0.000 0.947 238 T CA -0.401 61.603 62.100 -0.160 0.000 1.141 238 T CB 0.078 68.921 68.868 -0.042 0.000 0.891 238 T HN 0.287 nan 8.240 nan 0.000 0.533 239 D N 3.985 124.218 120.400 -0.277 0.000 2.363 239 D HA 0.000 4.641 4.640 0.001 0.000 0.220 239 D C 1.543 177.767 176.300 -0.127 0.000 0.994 239 D CA 0.665 54.587 54.000 -0.130 0.000 0.890 239 D CB 0.331 41.066 40.800 -0.110 0.000 0.906 239 D HN 0.620 nan 8.370 nan 0.000 0.530 240 Q N -0.010 119.668 119.800 -0.204 0.000 2.392 240 Q HA 0.336 4.676 4.340 0.001 0.000 0.203 240 Q C 0.762 176.833 176.000 0.118 0.000 0.917 240 Q CA 0.253 55.999 55.803 -0.094 0.000 0.939 240 Q CB 0.725 29.278 28.738 -0.309 0.000 1.063 240 Q HN 0.188 nan 8.270 nan 0.000 0.516 241 G N 0.630 109.477 108.800 0.078 0.000 2.722 241 G HA2 -0.186 3.775 3.960 0.001 0.000 0.686 241 G HA3 -0.186 3.775 3.960 0.001 0.000 0.686 241 G C -0.688 174.318 174.900 0.178 0.000 1.282 241 G CA -0.944 44.226 45.100 0.117 0.000 0.817 241 G HN 0.079 nan 8.290 nan 0.000 0.605 242 I N 1.697 122.339 120.570 0.120 0.000 2.598 242 I HA 0.279 4.449 4.170 0.001 0.000 0.284 242 I C 0.793 176.939 176.117 0.050 0.000 1.140 242 I CA 0.695 62.066 61.300 0.119 0.000 1.420 242 I CB 0.975 39.033 38.000 0.097 0.000 1.387 242 I HN 0.485 nan 8.210 nan 0.000 0.553 243 K N 5.856 126.286 120.400 0.049 0.000 2.553 243 K HA 0.403 4.723 4.320 0.001 0.000 0.250 243 K C -1.119 175.483 176.600 0.003 0.000 0.953 243 K CA -0.674 55.565 56.287 -0.081 0.000 0.800 243 K CB 2.085 34.321 32.500 -0.440 0.000 1.243 243 K HN 0.532 nan 8.250 nan 0.000 0.435 244 N N 2.498 121.193 118.700 -0.008 0.000 2.545 244 N HA 0.558 5.299 4.740 0.001 0.000 0.289 244 N C -0.720 174.783 175.510 -0.011 0.000 1.279 244 N CA -0.618 52.440 53.050 0.012 0.000 0.824 244 N CB 1.273 39.773 38.487 0.022 0.000 1.395 244 N HN 0.346 nan 8.380 nan 0.000 0.526 245 L N 0.608 121.823 121.223 -0.015 0.000 2.329 245 L HA 0.406 4.747 4.340 0.001 0.000 0.279 245 L C 0.756 177.610 176.870 -0.027 0.000 1.014 245 L CA -0.792 54.024 54.840 -0.041 0.000 0.814 245 L CB 1.735 43.742 42.059 -0.086 0.000 1.257 245 L HN 0.637 nan 8.230 nan 0.000 0.424 246 S N 1.295 116.979 115.700 -0.027 0.000 2.589 246 S HA 0.139 4.610 4.470 0.001 0.000 0.265 246 S C 1.149 175.743 174.600 -0.010 0.000 1.342 246 S CA -0.815 57.379 58.200 -0.010 0.000 1.005 246 S CB 1.359 64.554 63.200 -0.008 0.000 0.909 246 S HN 0.344 nan 8.310 nan 0.000 0.555 247 V N 2.143 122.064 119.914 0.011 0.000 2.332 247 V HA -0.173 3.948 4.120 0.001 0.000 0.248 247 V C 2.549 178.646 176.094 0.005 0.000 1.055 247 V CA 2.418 64.729 62.300 0.018 0.000 1.038 247 V CB -1.408 30.443 31.823 0.046 0.000 0.651 247 V HN 0.898 nan 8.190 nan 0.000 0.450 248 E N 0.219 120.422 120.200 0.005 0.000 2.031 248 E HA -0.197 4.154 4.350 0.001 0.000 0.193 248 E C 1.991 178.579 176.600 -0.020 0.000 0.994 248 E CA 1.509 57.909 56.400 -0.001 0.000 0.800 248 E CB -0.418 29.285 29.700 0.004 0.000 0.752 248 E HN 0.544 nan 8.360 nan 0.000 0.447 249 D N 0.278 120.658 120.400 -0.034 0.000 2.144 249 D HA -0.095 4.545 4.640 0.001 0.000 0.199 249 D C 1.873 178.113 176.300 -0.099 0.000 0.984 249 D CA 1.396 55.359 54.000 -0.063 0.000 0.834 249 D CB -0.262 40.496 40.800 -0.069 0.000 0.955 249 D HN 0.211 nan 8.370 nan 0.000 0.465 250 A N 1.112 123.879 122.820 -0.089 0.000 1.933 250 A HA -0.038 4.282 4.320 0.001 0.000 0.218 250 A C 2.323 179.860 177.584 -0.078 0.000 1.175 250 A CA 2.068 54.040 52.037 -0.107 0.000 0.628 250 A CB -0.570 18.388 19.000 -0.070 0.000 0.814 250 A HN 0.236 nan 8.150 nan 0.000 0.444 251 A N -0.194 122.600 122.820 -0.043 0.000 1.898 251 A HA -0.133 4.188 4.320 0.001 0.000 0.216 251 A C 2.244 179.810 177.584 -0.029 0.000 1.181 251 A CA 1.704 53.726 52.037 -0.024 0.000 0.620 251 A CB -0.494 18.502 19.000 -0.006 0.000 0.819 251 A HN 0.579 nan 8.150 nan 0.000 0.442 252 R N -0.256 120.222 120.500 -0.035 0.000 2.070 252 R HA -0.064 4.276 4.340 0.001 0.000 0.233 252 R C 1.961 178.237 176.300 -0.041 0.000 1.137 252 R CA 1.700 57.782 56.100 -0.030 0.000 0.945 252 R CB -0.471 29.811 30.300 -0.029 0.000 0.845 252 R HN 0.477 nan 8.270 nan 0.000 0.430 253 L N 1.143 122.316 121.223 -0.082 0.000 2.131 253 L HA -0.154 4.187 4.340 0.001 0.000 0.210 253 L C 2.600 179.437 176.870 -0.056 0.000 1.092 253 L CA 1.538 56.316 54.840 -0.104 0.000 0.759 253 L CB -0.430 41.456 42.059 -0.288 0.000 0.903 253 L HN 0.426 nan 8.230 nan 0.000 0.435 254 S N -1.236 114.433 115.700 -0.052 0.000 2.474 254 S HA -0.222 4.249 4.470 0.001 0.000 0.235 254 S C 1.864 176.462 174.600 -0.002 0.000 0.997 254 S CA 1.005 59.193 58.200 -0.019 0.000 0.949 254 S CB -0.103 63.086 63.200 -0.019 0.000 0.766 254 S HN 0.496 nan 8.310 nan 0.000 0.517 255 Q N 1.059 120.856 119.800 -0.004 0.000 2.304 255 Q HA 0.107 4.447 4.340 0.001 0.000 0.204 255 Q C 1.799 177.806 176.000 0.011 0.000 0.936 255 Q CA 0.928 56.734 55.803 0.004 0.000 0.878 255 Q CB -0.182 28.558 28.738 0.002 0.000 0.983 255 Q HN 0.747 nan 8.270 nan 0.000 0.516 256 E N 0.513 120.720 120.200 0.011 0.000 2.072 256 E HA -0.112 4.239 4.350 0.001 0.000 0.191 256 E C -0.166 176.458 176.600 0.040 0.000 0.985 256 E CA 1.026 57.439 56.400 0.023 0.000 0.801 256 E CB 0.269 29.983 29.700 0.023 0.000 0.750 256 E HN 0.119 nan 8.360 nan 0.000 0.452 257 D N -1.475 118.957 120.400 0.053 0.000 2.337 257 D HA 0.128 4.769 4.640 0.001 0.000 0.238 257 D C -2.379 173.978 176.300 0.094 0.000 1.331 257 D CA -1.796 52.254 54.000 0.084 0.000 0.967 257 D CB 1.259 42.143 40.800 0.140 0.000 1.382 257 D HN -0.275 nan 8.370 nan 0.000 0.549 258 P HA 0.008 nan 4.420 nan 0.000 0.222 258 P C 0.032 177.381 177.300 0.082 0.000 1.147 258 P CA 0.761 63.896 63.100 0.058 0.000 0.790 258 P CB 0.342 32.063 31.700 0.036 0.000 0.780 259 D N -2.571 117.877 120.400 0.080 0.000 2.491 259 D HA 0.026 4.667 4.640 0.001 0.000 0.228 259 D C 1.181 177.538 176.300 0.095 0.000 1.183 259 D CA -0.348 53.696 54.000 0.073 0.000 0.827 259 D CB -0.723 40.086 40.800 0.016 0.000 0.989 259 D HN 0.182 nan 8.370 nan 0.000 0.494 260 Y N 1.906 122.207 120.300 0.002 0.000 2.069 260 Y HA -0.289 4.261 4.550 0.001 0.000 0.278 260 Y C 2.335 178.219 175.900 -0.026 0.000 1.175 260 Y CA 2.361 60.456 58.100 -0.008 0.000 1.134 260 Y CB -0.246 38.202 38.460 -0.020 0.000 0.965 260 Y HN 0.109 nan 8.280 nan 0.000 0.498 261 G N 0.168 108.999 108.800 0.051 0.000 2.418 261 G HA2 -0.258 3.703 3.960 0.001 0.000 0.217 261 G HA3 -0.258 3.703 3.960 0.001 0.000 0.217 261 G C 1.696 176.588 174.900 -0.014 0.000 1.158 261 G CA 1.337 46.333 45.100 -0.173 0.000 0.771 261 G HN 0.521 nan 8.290 nan 0.000 0.545 262 I N 0.055 120.694 120.570 0.115 0.000 2.179 262 I HA -0.169 4.002 4.170 0.001 0.000 0.242 262 I C 2.846 179.031 176.117 0.113 0.000 1.088 262 I CA 1.354 62.754 61.300 0.166 0.000 1.357 262 I CB -0.278 37.790 38.000 0.114 0.000 1.051 262 I HN 0.122 nan 8.210 nan 0.000 0.409 263 R N 1.023 121.530 120.500 0.011 0.000 2.081 263 R HA -0.253 4.087 4.340 0.001 0.000 0.235 263 R C 1.989 178.286 176.300 -0.005 0.000 1.131 263 R CA 2.412 58.511 56.100 -0.003 0.000 0.960 263 R CB -0.340 29.921 30.300 -0.064 0.000 0.856 263 R HN 0.371 nan 8.270 nan 0.000 0.436 264 D N 0.087 120.389 120.400 -0.164 0.000 2.104 264 D HA -0.205 4.436 4.640 0.001 0.000 0.194 264 D C 2.058 178.348 176.300 -0.017 0.000 0.994 264 D CA 1.214 55.106 54.000 -0.180 0.000 0.830 264 D CB -0.064 40.514 40.800 -0.369 0.000 0.959 264 D HN 0.225 nan 8.370 nan 0.000 0.452 265 L N -0.606 120.652 121.223 0.057 0.000 1.994 265 L HA -0.141 4.199 4.340 0.001 0.000 0.208 265 L C 2.218 179.200 176.870 0.187 0.000 1.071 265 L CA 1.345 56.272 54.840 0.145 0.000 0.745 265 L CB -0.517 41.690 42.059 0.248 0.000 0.892 265 L HN 0.197 nan 8.230 nan 0.000 0.431 266 F N 1.207 121.217 119.950 0.099 0.000 2.046 266 F HA -0.320 4.207 4.527 0.001 0.000 0.297 266 F C 2.460 178.318 175.800 0.098 0.000 1.123 266 F CA 2.129 60.199 58.000 0.116 0.000 1.199 266 F CB -0.326 38.738 39.000 0.107 0.000 0.972 266 F HN 0.202 nan 8.300 nan 0.000 0.474 267 N N 0.589 119.462 118.700 0.288 0.000 2.166 267 N HA -0.165 4.575 4.740 0.001 0.000 0.186 267 N C 1.933 177.476 175.510 0.055 0.000 1.019 267 N CA 1.362 54.512 53.050 0.167 0.000 0.856 267 N CB -0.843 37.727 38.487 0.138 0.000 0.993 267 N HN 0.426 nan 8.380 nan 0.000 0.426 268 A N 1.173 124.019 122.820 0.043 0.000 1.877 268 A HA -0.074 4.247 4.320 0.001 0.000 0.216 268 A C 2.332 179.927 177.584 0.019 0.000 1.186 268 A CA 1.004 53.050 52.037 0.014 0.000 0.620 268 A CB -0.610 18.397 19.000 0.012 0.000 0.822 268 A HN 0.217 nan 8.150 nan 0.000 0.443 269 I N -0.546 120.056 120.570 0.055 0.000 2.286 269 I HA -0.190 3.981 4.170 0.001 0.000 0.245 269 I C 2.943 179.100 176.117 0.066 0.000 1.104 269 I CA 0.835 62.224 61.300 0.149 0.000 1.397 269 I CB -0.325 37.737 38.000 0.104 0.000 1.072 269 I HN 0.349 nan 8.210 nan 0.000 0.417 270 A N 0.697 123.456 122.820 -0.102 0.000 1.940 270 A HA -0.222 4.099 4.320 0.001 0.000 0.219 270 A C 2.208 179.783 177.584 -0.014 0.000 1.176 270 A CA 2.335 54.312 52.037 -0.101 0.000 0.631 270 A CB -1.102 17.826 19.000 -0.120 0.000 0.814 270 A HN 0.516 nan 8.150 nan 0.000 0.446 271 T N -4.465 110.075 114.554 -0.022 0.000 3.235 271 T HA 0.430 4.780 4.350 0.001 0.000 0.251 271 T C 1.280 175.900 174.700 -0.134 0.000 1.060 271 T CA 0.947 63.021 62.100 -0.043 0.000 0.949 271 T CB -0.050 68.805 68.868 -0.021 0.000 1.020 271 T HN 1.697 nan 8.240 nan 0.000 0.564 272 G N 1.835 110.497 108.800 -0.230 0.000 2.205 272 G HA2 -0.286 3.675 3.960 0.001 0.000 0.261 272 G HA3 -0.286 3.675 3.960 0.001 0.000 0.261 272 G C 0.227 174.637 174.900 -0.817 0.000 0.980 272 G CA 0.075 44.797 45.100 -0.630 0.000 0.632 272 G HN 0.599 nan 8.290 nan 0.000 0.533 273 K N 1.257 121.426 120.400 -0.385 0.000 2.278 273 K HA 0.303 4.623 4.320 0.001 0.000 0.237 273 K C -0.207 176.320 176.600 -0.122 0.000 1.229 273 K CA -0.330 55.813 56.287 -0.239 0.000 1.155 273 K CB -0.310 32.122 32.500 -0.113 0.000 1.590 273 K HN 0.529 nan 8.250 nan 0.000 0.290 274 Y N 3.271 123.566 120.300 -0.009 0.000 2.605 274 Y HA 0.023 4.573 4.550 0.001 0.000 0.336 274 Y C -1.424 174.456 175.900 -0.034 0.000 1.111 274 Y CA -2.291 55.810 58.100 0.002 0.000 1.422 274 Y CB -0.132 38.343 38.460 0.024 0.000 1.193 274 Y HN 0.350 nan 8.280 nan 0.000 0.526 275 P HA 0.082 nan 4.420 nan 0.000 0.275 275 P C -0.740 176.509 177.300 -0.085 0.000 1.227 275 P CA -0.206 62.826 63.100 -0.113 0.000 0.781 275 P CB 1.626 33.265 31.700 -0.101 0.000 0.906 276 S N 2.104 117.607 115.700 -0.329 0.000 2.632 276 S HA 0.728 5.199 4.470 0.001 0.000 0.289 276 S C -1.397 173.053 174.600 -0.251 0.000 1.115 276 S CA -0.774 57.389 58.200 -0.062 0.000 0.889 276 S CB 1.727 64.928 63.200 0.002 0.000 1.116 276 S HN 0.535 nan 8.310 nan 0.000 0.486 277 W N 0.536 121.941 121.300 0.174 0.000 3.022 277 W HA 0.393 5.053 4.660 0.001 0.000 0.335 277 W C -0.988 175.664 176.519 0.221 0.000 1.133 277 W CA -0.646 56.845 57.345 0.244 0.000 1.219 277 W CB 2.491 32.174 29.460 0.371 0.000 1.409 277 W HN 0.600 nan 8.180 nan 0.000 0.507 278 T N 3.231 118.016 114.554 0.385 0.000 2.743 278 T HA 0.231 4.582 4.350 0.001 0.000 0.293 278 T C -0.685 174.169 174.700 0.257 0.000 0.945 278 T CA -0.097 62.132 62.100 0.214 0.000 1.030 278 T CB 0.349 69.257 68.868 0.067 0.000 0.912 278 T HN 0.125 nan 8.240 nan 0.000 0.483 279 F N 4.518 124.513 119.950 0.075 0.000 2.411 279 F HA 0.523 5.050 4.527 0.001 0.000 0.355 279 F C -0.660 175.153 175.800 0.022 0.000 1.117 279 F CA -0.532 57.593 58.000 0.209 0.000 1.139 279 F CB 0.317 39.544 39.000 0.379 0.000 1.120 279 F HN 0.545 nan 8.300 nan 0.000 0.493 280 Y N 5.037 125.334 120.300 -0.005 0.000 2.698 280 Y HA 0.719 5.269 4.550 0.001 0.000 0.332 280 Y C -0.331 175.537 175.900 -0.054 0.000 1.119 280 Y CA -1.351 56.758 58.100 0.016 0.000 1.109 280 Y CB 1.617 40.070 38.460 -0.011 0.000 1.308 280 Y HN 0.426 nan 8.280 nan 0.000 0.499 281 I N -1.499 119.184 120.570 0.187 0.000 2.913 281 I HA 0.596 4.767 4.170 0.001 0.000 0.302 281 I C -1.723 174.423 176.117 0.047 0.000 1.246 281 I CA -1.133 60.199 61.300 0.054 0.000 1.010 281 I CB 2.556 40.522 38.000 -0.057 0.000 1.259 281 I HN 0.481 nan 8.210 nan 0.000 0.434 282 Q N 2.471 122.309 119.800 0.063 0.000 2.309 282 Q HA 0.748 5.088 4.340 0.001 0.000 0.264 282 Q C -1.444 174.697 176.000 0.236 0.000 1.008 282 Q CA -1.029 54.894 55.803 0.200 0.000 0.853 282 Q CB 3.327 32.293 28.738 0.379 0.000 1.314 282 Q HN 0.587 nan 8.270 nan 0.000 0.448 283 V N 3.208 123.236 119.914 0.191 0.000 2.540 283 V HA 0.514 4.635 4.120 0.001 0.000 0.302 283 V C -0.616 175.552 176.094 0.123 0.000 1.035 283 V CA -0.633 61.708 62.300 0.069 0.000 0.873 283 V CB 1.819 33.433 31.823 -0.349 0.000 0.992 283 V HN 0.772 nan 8.190 nan 0.000 0.428 284 M N 4.880 124.502 119.600 0.037 0.000 2.197 284 M HA 0.485 4.966 4.480 0.001 0.000 0.301 284 M C 0.138 176.506 176.300 0.114 0.000 0.987 284 M CA -0.315 54.908 55.300 -0.129 0.000 0.921 284 M CB 2.003 34.041 32.600 -0.936 0.000 1.569 284 M HN 0.891 nan 8.290 nan 0.000 0.431 285 T N 1.058 115.696 114.554 0.140 0.000 2.788 285 T HA 0.252 4.602 4.350 0.001 0.000 0.287 285 T C 0.770 175.687 174.700 0.362 0.000 1.007 285 T CA -0.345 61.885 62.100 0.216 0.000 1.005 285 T CB 0.466 69.417 68.868 0.139 0.000 1.012 285 T HN 0.532 nan 8.240 nan 0.000 0.530 286 F N 1.108 121.093 119.950 0.058 0.000 2.269 286 F HA 0.011 4.539 4.527 0.001 0.000 0.301 286 F C 2.328 178.186 175.800 0.098 0.000 1.082 286 F CA 0.632 58.705 58.000 0.122 0.000 1.360 286 F CB -1.114 37.924 39.000 0.064 0.000 1.041 286 F HN 0.524 nan 8.300 nan 0.000 0.512 287 N N -0.017 118.828 118.700 0.241 0.000 2.216 287 N HA -0.120 4.621 4.740 0.001 0.000 0.183 287 N C 1.755 177.319 175.510 0.090 0.000 1.017 287 N CA 0.856 53.986 53.050 0.134 0.000 0.861 287 N CB -0.503 38.041 38.487 0.095 0.000 0.986 287 N HN 0.399 nan 8.380 nan 0.000 0.428 288 Q N 0.262 120.116 119.800 0.090 0.000 2.297 288 Q HA 0.129 4.469 4.340 0.001 0.000 0.204 288 Q C 1.864 177.869 176.000 0.009 0.000 0.962 288 Q CA 0.945 56.786 55.803 0.064 0.000 0.879 288 Q CB -0.016 28.779 28.738 0.094 0.000 0.947 288 Q HN 0.350 nan 8.270 nan 0.000 0.462 289 A N 1.066 123.877 122.820 -0.015 0.000 2.015 289 A HA -0.180 4.141 4.320 0.001 0.000 0.219 289 A C 1.807 179.348 177.584 -0.073 0.000 1.163 289 A CA 1.102 53.059 52.037 -0.135 0.000 0.646 289 A CB -0.078 18.879 19.000 -0.072 0.000 0.806 289 A HN 0.169 nan 8.150 nan 0.000 0.448 290 E N -0.351 119.850 120.200 0.002 0.000 2.076 290 E HA -0.103 4.247 4.350 0.001 0.000 0.190 290 E C 2.282 178.888 176.600 0.009 0.000 0.979 290 E CA 1.765 58.170 56.400 0.008 0.000 0.807 290 E CB -0.854 28.863 29.700 0.028 0.000 0.761 290 E HN 0.789 nan 8.360 nan 0.000 0.454 291 T N -1.447 113.124 114.554 0.027 0.000 3.023 291 T HA -0.025 4.326 4.350 0.001 0.000 0.266 291 T C 0.925 175.648 174.700 0.038 0.000 1.093 291 T CA -0.312 61.800 62.100 0.021 0.000 1.129 291 T CB -0.593 68.289 68.868 0.024 0.000 0.899 291 T HN 0.008 nan 8.240 nan 0.000 0.491 292 F N 3.408 123.290 119.950 -0.113 0.000 2.623 292 F HA 0.143 4.671 4.527 0.001 0.000 0.386 292 F C -1.237 174.460 175.800 -0.171 0.000 1.068 292 F CA -1.995 55.927 58.000 -0.130 0.000 1.265 292 F CB 0.823 39.704 39.000 -0.199 0.000 1.026 292 F HN 0.038 nan 8.300 nan 0.000 0.568 293 P HA -0.156 nan 4.420 nan 0.000 0.217 293 P C -0.526 176.182 177.300 -0.986 0.000 1.148 293 P CA 1.578 64.139 63.100 -0.897 0.000 0.828 293 P CB 0.074 31.055 31.700 -1.199 0.000 0.783 294 F N -2.637 116.975 119.950 -0.564 0.000 2.697 294 F HA 0.394 4.921 4.527 0.001 0.000 0.386 294 F C 0.821 176.622 175.800 0.001 0.000 1.154 294 F CA -1.414 56.445 58.000 -0.234 0.000 1.108 294 F CB -0.445 38.435 39.000 -0.201 0.000 1.429 294 F HN -0.441 nan 8.300 nan 0.000 0.509 295 N N 2.972 121.837 118.700 0.275 0.000 2.411 295 N HA 0.189 4.930 4.740 0.001 0.000 0.259 295 N C -1.788 173.811 175.510 0.148 0.000 1.103 295 N CA -2.326 50.804 53.050 0.134 0.000 0.954 295 N CB 0.774 39.324 38.487 0.105 0.000 1.085 295 N HN 0.140 nan 8.380 nan 0.000 0.485 296 P HA -0.092 nan 4.420 nan 0.000 0.225 296 P C 0.083 177.173 177.300 -0.351 0.000 1.148 296 P CA 1.044 63.930 63.100 -0.357 0.000 0.779 296 P CB -0.042 31.130 31.700 -0.880 0.000 0.780 297 F N -0.451 119.492 119.950 -0.012 0.000 2.639 297 F HA 0.249 4.777 4.527 0.001 0.000 0.300 297 F C 0.800 176.590 175.800 -0.017 0.000 1.109 297 F CA -1.243 56.715 58.000 -0.072 0.000 1.335 297 F CB -0.710 38.216 39.000 -0.124 0.000 1.014 297 F HN -0.154 nan 8.300 nan 0.000 0.537 298 D N 1.433 121.908 120.400 0.124 0.000 2.339 298 D HA 0.068 4.709 4.640 0.001 0.000 0.241 298 D C 1.284 177.608 176.300 0.040 0.000 1.183 298 D CA 0.109 54.164 54.000 0.091 0.000 0.859 298 D CB 0.909 41.760 40.800 0.084 0.000 1.067 298 D HN 0.199 nan 8.370 nan 0.000 0.484 299 L N 3.151 124.397 121.223 0.037 0.000 2.349 299 L HA -0.158 4.183 4.340 0.001 0.000 0.220 299 L C 1.703 178.521 176.870 -0.087 0.000 1.130 299 L CA 1.427 56.255 54.840 -0.020 0.000 0.791 299 L CB -0.208 41.871 42.059 0.034 0.000 0.918 299 L HN 0.528 nan 8.230 nan 0.000 0.444 300 T N -3.781 110.731 114.554 -0.069 0.000 3.188 300 T HA 0.109 4.460 4.350 0.001 0.000 0.250 300 T C 0.479 175.142 174.700 -0.062 0.000 1.077 300 T CA -0.323 61.706 62.100 -0.119 0.000 0.967 300 T CB 0.076 68.885 68.868 -0.099 0.000 1.006 300 T HN -0.054 nan 8.240 nan 0.000 0.552 301 K N 1.736 122.095 120.400 -0.068 0.000 2.318 301 K HA 0.658 4.979 4.320 0.001 0.000 0.249 301 K C -0.308 176.298 176.600 0.009 0.000 0.942 301 K CA -0.775 55.506 56.287 -0.009 0.000 0.808 301 K CB 2.630 35.159 32.500 0.047 0.000 1.189 301 K HN 0.178 nan 8.250 nan 0.000 0.428 302 V N -2.135 117.847 119.914 0.113 0.000 3.096 302 V HA 0.629 4.749 4.120 0.001 0.000 0.319 302 V C -1.093 175.227 176.094 0.377 0.000 1.103 302 V CA -0.983 61.364 62.300 0.078 0.000 1.016 302 V CB 1.718 33.573 31.823 0.052 0.000 1.090 302 V HN 0.571 nan 8.190 nan 0.000 0.449 303 W N 1.218 122.522 121.300 0.007 0.000 2.291 303 W HA 0.594 5.255 4.660 0.001 0.000 0.312 303 W C -2.558 174.029 176.519 0.113 0.000 1.061 303 W CA -2.787 54.568 57.345 0.017 0.000 1.296 303 W CB 0.210 29.493 29.460 -0.295 0.000 1.223 303 W HN 0.425 nan 8.180 nan 0.000 0.421 304 P HA -0.066 nan 4.420 nan 0.000 0.261 304 P C 0.805 178.260 177.300 0.257 0.000 1.183 304 P CA 0.791 64.040 63.100 0.249 0.000 0.761 304 P CB 0.460 32.328 31.700 0.281 0.000 0.785 305 H N 1.621 120.824 119.070 0.222 0.000 2.426 305 H HA -0.228 4.328 4.556 0.001 0.000 0.298 305 H C 1.917 177.303 175.328 0.096 0.000 1.107 305 H CA 1.371 57.502 56.048 0.138 0.000 1.298 305 H CB 0.117 29.916 29.762 0.062 0.000 1.377 305 H HN 0.302 nan 8.280 nan 0.000 0.519 306 K N 0.670 121.190 120.400 0.201 0.000 2.032 306 K HA -0.143 4.178 4.320 0.001 0.000 0.209 306 K C 1.385 178.001 176.600 0.025 0.000 1.048 306 K CA 1.873 58.220 56.287 0.099 0.000 0.927 306 K CB 0.003 32.552 32.500 0.082 0.000 0.712 306 K HN 0.340 nan 8.250 nan 0.000 0.441 307 D N -1.621 118.781 120.400 0.004 0.000 2.240 307 D HA -0.060 4.581 4.640 0.001 0.000 0.206 307 D C -0.138 175.830 176.300 -0.554 0.000 0.963 307 D CA 0.846 54.684 54.000 -0.271 0.000 0.863 307 D CB 0.277 40.899 40.800 -0.297 0.000 0.973 307 D HN 0.209 nan 8.370 nan 0.000 0.501 308 Y N 0.360 120.710 120.300 0.084 0.000 2.787 308 Y HA 0.329 4.880 4.550 0.001 0.000 0.352 308 Y C -2.414 173.564 175.900 0.129 0.000 1.027 308 Y CA -2.408 55.745 58.100 0.088 0.000 1.219 308 Y CB 1.442 39.979 38.460 0.127 0.000 1.110 308 Y HN -0.221 nan 8.280 nan 0.000 0.614 309 P HA 0.009 nan 4.420 nan 0.000 0.267 309 P C -0.150 177.181 177.300 0.051 0.000 1.200 309 P CA 0.020 63.171 63.100 0.085 0.000 0.772 309 P CB 0.897 32.620 31.700 0.038 0.000 0.855 310 L N 3.392 124.566 121.223 -0.081 0.000 2.416 310 L HA 0.220 4.560 4.340 0.001 0.000 0.272 310 L C 0.466 177.338 176.870 0.002 0.000 1.161 310 L CA 0.169 54.904 54.840 -0.175 0.000 0.845 310 L CB -0.100 41.592 42.059 -0.611 0.000 1.119 310 L HN 0.255 nan 8.230 nan 0.000 0.464 311 I N 5.523 126.168 120.570 0.124 0.000 2.382 311 I HA 0.280 4.450 4.170 0.001 0.000 0.285 311 I C -2.029 174.232 176.117 0.241 0.000 1.007 311 I CA -2.108 59.286 61.300 0.156 0.000 1.142 311 I CB 1.819 39.887 38.000 0.113 0.000 1.289 311 I HN 0.359 nan 8.210 nan 0.000 0.453 312 P HA 0.017 nan 4.420 nan 0.000 0.265 312 P C 0.166 177.389 177.300 -0.129 0.000 1.193 312 P CA 0.186 63.170 63.100 -0.193 0.000 0.765 312 P CB 2.083 33.468 31.700 -0.524 0.000 0.823 313 V N 1.999 121.944 119.914 0.052 0.000 3.159 313 V HA 0.410 4.531 4.120 0.001 0.000 0.234 313 V C 1.092 177.398 176.094 0.354 0.000 1.313 313 V CA 1.298 63.762 62.300 0.274 0.000 1.271 313 V CB 0.328 32.399 31.823 0.413 0.000 1.053 313 V HN 0.863 nan 8.190 nan 0.000 0.476 314 G N -0.297 108.716 108.800 0.355 0.000 2.500 314 G HA2 0.484 4.445 3.960 0.001 0.000 0.299 314 G HA3 0.484 4.445 3.960 0.001 0.000 0.299 314 G C -2.002 173.006 174.900 0.180 0.000 1.242 314 G CA -0.450 44.754 45.100 0.172 0.000 0.859 314 G HN -0.065 nan 8.290 nan 0.000 0.481 315 K N -0.056 120.354 120.400 0.018 0.000 2.422 315 K HA 0.593 4.913 4.320 0.001 0.000 0.251 315 K C -1.312 175.363 176.600 0.125 0.000 0.933 315 K CA -0.572 55.782 56.287 0.111 0.000 0.798 315 K CB 2.504 35.029 32.500 0.042 0.000 1.238 315 K HN 0.371 nan 8.250 nan 0.000 0.428 316 L N 2.233 123.592 121.223 0.227 0.000 2.313 316 L HA 0.527 4.867 4.340 0.001 0.000 0.283 316 L C -0.648 176.300 176.870 0.129 0.000 1.013 316 L CA -1.123 53.812 54.840 0.159 0.000 0.816 316 L CB 1.808 43.985 42.059 0.198 0.000 1.236 316 L HN 0.149 nan 8.230 nan 0.000 0.419 317 V N 4.723 124.537 119.914 -0.165 0.000 2.531 317 V HA 0.391 4.511 4.120 0.001 0.000 0.301 317 V C -0.612 175.392 176.094 -0.149 0.000 1.034 317 V CA -0.563 61.613 62.300 -0.206 0.000 0.865 317 V CB 2.383 33.830 31.823 -0.626 0.000 0.995 317 V HN 0.366 nan 8.190 nan 0.000 0.424 318 L N 5.635 126.898 121.223 0.066 0.000 2.277 318 L HA 0.505 4.845 4.340 0.001 0.000 0.284 318 L C 0.573 177.427 176.870 -0.027 0.000 1.028 318 L CA 0.010 54.888 54.840 0.064 0.000 0.835 318 L CB 1.040 43.231 42.059 0.220 0.000 1.215 318 L HN 0.885 nan 8.230 nan 0.000 0.425 319 N N 1.979 120.555 118.700 -0.207 0.000 2.170 319 N HA 0.134 4.874 4.740 0.001 0.000 0.222 319 N C 0.146 175.459 175.510 -0.329 0.000 1.218 319 N CA -0.269 52.384 53.050 -0.662 0.000 0.889 319 N CB 0.604 38.444 38.487 -1.079 0.000 1.083 319 N HN 0.404 nan 8.380 nan 0.000 0.520 320 R N 0.304 120.779 120.500 -0.042 0.000 2.538 320 R HA 0.359 4.700 4.340 0.001 0.000 0.292 320 R C -1.307 175.111 176.300 0.196 0.000 1.008 320 R CA -0.560 55.576 56.100 0.060 0.000 0.896 320 R CB 0.913 31.261 30.300 0.080 0.000 1.187 320 R HN 0.008 nan 8.270 nan 0.000 0.440 321 N N 3.193 121.961 118.700 0.113 0.000 2.483 321 N HA 0.339 5.080 4.740 0.001 0.000 0.269 321 N C -2.447 173.255 175.510 0.320 0.000 1.209 321 N CA -1.554 51.601 53.050 0.175 0.000 0.969 321 N CB 0.938 39.339 38.487 -0.142 0.000 1.173 321 N HN 0.362 nan 8.380 nan 0.000 0.475 322 P HA 0.116 nan 4.420 nan 0.000 0.274 322 P C 0.539 178.021 177.300 0.303 0.000 1.231 322 P CA -0.311 63.031 63.100 0.403 0.000 0.790 322 P CB 0.949 32.917 31.700 0.447 0.000 0.951 323 V N 0.672 120.692 119.914 0.177 0.000 2.672 323 V HA 0.060 4.180 4.120 0.001 0.000 0.242 323 V C 0.840 177.047 176.094 0.187 0.000 1.059 323 V CA 1.152 63.559 62.300 0.178 0.000 1.081 323 V CB -0.437 31.447 31.823 0.102 0.000 0.752 323 V HN 0.632 nan 8.190 nan 0.000 0.472 324 N N -0.954 117.846 118.700 0.166 0.000 2.531 324 N HA 0.127 4.867 4.740 0.001 0.000 0.268 324 N C 0.301 175.953 175.510 0.237 0.000 1.023 324 N CA -0.347 52.815 53.050 0.187 0.000 0.896 324 N CB 1.729 40.303 38.487 0.145 0.000 1.233 324 N HN 0.246 nan 8.380 nan 0.000 0.512 325 Y N 4.542 124.941 120.300 0.166 0.000 2.081 325 Y HA -0.281 4.270 4.550 0.001 0.000 0.280 325 Y C 1.760 177.760 175.900 0.168 0.000 1.163 325 Y CA 1.964 60.165 58.100 0.169 0.000 1.135 325 Y CB -0.215 38.330 38.460 0.142 0.000 0.970 325 Y HN 0.656 nan 8.280 nan 0.000 0.498 326 F N 0.322 120.407 119.950 0.225 0.000 2.095 326 F HA -0.239 4.289 4.527 0.001 0.000 0.298 326 F C 2.337 178.147 175.800 0.017 0.000 1.104 326 F CA 1.902 59.974 58.000 0.120 0.000 1.232 326 F CB -0.819 38.260 39.000 0.130 0.000 0.987 326 F HN 0.105 nan 8.300 nan 0.000 0.475 327 A N -0.190 122.754 122.820 0.208 0.000 1.902 327 A HA -0.178 4.143 4.320 0.001 0.000 0.217 327 A C 2.054 179.618 177.584 -0.033 0.000 1.181 327 A CA 1.985 54.076 52.037 0.090 0.000 0.623 327 A CB -0.701 18.383 19.000 0.139 0.000 0.818 327 A HN 0.591 nan 8.150 nan 0.000 0.443 328 E N -1.231 118.964 120.200 -0.008 0.000 2.307 328 E HA 0.086 4.437 4.350 0.001 0.000 0.195 328 E C 1.637 178.236 176.600 -0.001 0.000 0.975 328 E CA 0.696 57.131 56.400 0.057 0.000 0.878 328 E CB 0.280 30.087 29.700 0.179 0.000 0.845 328 E HN 0.406 nan 8.360 nan 0.000 0.488 329 V N 0.527 120.300 119.914 -0.235 0.000 2.721 329 V HA -0.068 4.053 4.120 0.001 0.000 0.236 329 V C 2.083 177.913 176.094 -0.439 0.000 1.116 329 V CA 0.937 62.984 62.300 -0.422 0.000 1.148 329 V CB -0.089 31.216 31.823 -0.863 0.000 0.886 329 V HN 0.029 nan 8.190 nan 0.000 0.490 330 E N 0.982 120.846 120.200 -0.559 0.000 2.118 330 E HA -0.241 4.109 4.350 0.001 0.000 0.195 330 E C 2.069 178.426 176.600 -0.405 0.000 0.992 330 E CA 1.683 57.848 56.400 -0.392 0.000 0.804 330 E CB -0.182 29.302 29.700 -0.360 0.000 0.741 330 E HN 0.647 nan 8.360 nan 0.000 0.458 331 Q N -0.418 119.096 119.800 -0.477 0.000 2.360 331 Q HA 0.176 4.516 4.340 0.001 0.000 0.202 331 Q C 0.377 176.222 176.000 -0.258 0.000 0.915 331 Q CA -0.316 55.267 55.803 -0.367 0.000 0.943 331 Q CB 0.372 28.895 28.738 -0.358 0.000 1.064 331 Q HN 0.350 nan 8.270 nan 0.000 0.511 332 I N 1.171 121.583 120.570 -0.263 0.000 2.692 332 I HA 0.098 4.269 4.170 0.001 0.000 0.284 332 I C -0.674 175.184 176.117 -0.433 0.000 1.159 332 I CA -0.137 60.957 61.300 -0.344 0.000 1.423 332 I CB 0.605 38.374 38.000 -0.386 0.000 1.380 332 I HN -0.028 nan 8.210 nan 0.000 0.580 333 A N 7.660 130.124 122.820 -0.594 0.000 2.353 333 A HA 0.669 4.989 4.320 0.001 0.000 0.299 333 A C -1.355 175.873 177.584 -0.592 0.000 1.089 333 A CA -0.412 51.214 52.037 -0.684 0.000 0.736 333 A CB 0.597 19.038 19.000 -0.933 0.000 1.195 333 A HN 0.583 nan 8.150 nan 0.000 0.447 334 F N 1.711 121.605 119.950 -0.093 0.000 2.444 334 F HA 0.450 4.978 4.527 0.001 0.000 0.342 334 F C -0.305 175.548 175.800 0.089 0.000 1.121 334 F CA -0.442 57.527 58.000 -0.051 0.000 0.997 334 F CB 2.148 41.072 39.000 -0.127 0.000 1.130 334 F HN 0.423 nan 8.300 nan 0.000 0.454 335 D N 5.214 125.720 120.400 0.178 0.000 2.471 335 D HA 0.229 4.869 4.640 0.001 0.000 0.245 335 D C -2.045 174.236 176.300 -0.031 0.000 1.116 335 D CA -1.583 52.485 54.000 0.112 0.000 0.853 335 D CB 2.049 42.977 40.800 0.212 0.000 1.123 335 D HN 0.170 nan 8.370 nan 0.000 0.540 336 P HA -0.162 nan 4.420 nan 0.000 0.220 336 P C 1.313 178.646 177.300 0.054 0.000 1.144 336 P CA 1.084 64.125 63.100 -0.097 0.000 0.800 336 P CB 0.256 31.828 31.700 -0.213 0.000 0.772 337 S N -2.667 113.060 115.700 0.046 0.000 2.555 337 S HA -0.011 4.459 4.470 0.001 0.000 0.230 337 S C 0.996 175.651 174.600 0.092 0.000 0.978 337 S CA 0.259 58.508 58.200 0.083 0.000 0.934 337 S CB -0.987 62.262 63.200 0.082 0.000 0.766 337 S HN 0.051 nan 8.310 nan 0.000 0.533 338 N N 2.416 121.173 118.700 0.094 0.000 2.739 338 N HA 0.356 5.097 4.740 0.001 0.000 0.266 338 N C -1.028 174.574 175.510 0.154 0.000 1.168 338 N CA 0.469 53.575 53.050 0.093 0.000 1.055 338 N CB -0.019 38.509 38.487 0.068 0.000 1.393 338 N HN 0.537 nan 8.380 nan 0.000 0.514 339 M N 2.634 122.292 119.600 0.096 0.000 2.142 339 M HA 0.368 4.849 4.480 0.001 0.000 0.299 339 M C -2.249 174.004 176.300 -0.077 0.000 0.960 339 M CA -1.674 53.638 55.300 0.020 0.000 0.920 339 M CB 2.715 35.343 32.600 0.046 0.000 1.541 339 M HN 0.086 nan 8.290 nan 0.000 0.429 340 P HA 0.364 nan 4.420 nan 0.000 0.274 340 P C -2.813 174.381 177.300 -0.178 0.000 1.256 340 P CA -1.382 61.613 63.100 -0.175 0.000 0.795 340 P CB -0.501 31.054 31.700 -0.241 0.000 1.038 341 P HA 0.092 nan 4.420 nan 0.000 0.261 341 P C 0.928 178.161 177.300 -0.112 0.000 1.183 341 P CA 1.486 64.536 63.100 -0.083 0.000 0.761 341 P CB -0.246 31.420 31.700 -0.057 0.000 0.785 342 G N 2.689 111.447 108.800 -0.072 0.000 2.278 342 G HA2 -0.162 3.799 3.960 0.001 0.000 0.210 342 G HA3 -0.162 3.799 3.960 0.001 0.000 0.210 342 G C -0.059 174.813 174.900 -0.046 0.000 1.000 342 G CA -0.429 44.640 45.100 -0.052 0.000 0.635 342 G HN 0.477 nan 8.290 nan 0.000 0.495 343 I N 1.331 121.831 120.570 -0.115 0.000 2.466 343 I HA 0.618 4.789 4.170 0.001 0.000 0.289 343 I C -0.316 175.813 176.117 0.020 0.000 1.026 343 I CA -0.649 60.600 61.300 -0.083 0.000 1.078 343 I CB 1.988 39.752 38.000 -0.393 0.000 1.249 343 I HN 0.107 nan 8.210 nan 0.000 0.429 344 E N 3.210 123.502 120.200 0.154 0.000 2.433 344 E HA 0.750 5.100 4.350 0.001 0.000 0.273 344 E C -0.840 175.949 176.600 0.316 0.000 0.950 344 E CA -1.011 55.506 56.400 0.196 0.000 0.796 344 E CB 2.380 32.179 29.700 0.165 0.000 1.330 344 E HN 0.641 nan 8.360 nan 0.000 0.455 345 A N 0.745 123.703 122.820 0.230 0.000 2.296 345 A HA 0.554 4.874 4.320 0.001 0.000 0.264 345 A C -0.027 177.615 177.584 0.098 0.000 1.097 345 A CA -0.109 52.015 52.037 0.145 0.000 0.811 345 A CB 0.531 19.554 19.000 0.038 0.000 1.072 345 A HN 0.512 nan 8.150 nan 0.000 0.495 346 S N -0.558 115.104 115.700 -0.064 0.000 2.677 346 S HA 0.689 5.160 4.470 0.001 0.000 0.304 346 S C -2.452 171.937 174.600 -0.351 0.000 1.108 346 S CA -1.101 57.016 58.200 -0.137 0.000 0.944 346 S CB 1.714 64.823 63.200 -0.151 0.000 1.127 346 S HN 0.474 nan 8.310 nan 0.000 0.511 347 P HA 0.057 nan 4.420 nan 0.000 0.251 347 P C -0.294 176.774 177.300 -0.387 0.000 1.251 347 P CA 0.153 62.944 63.100 -0.515 0.000 0.763 347 P CB -0.643 30.716 31.700 -0.569 0.000 1.067 348 D N 1.346 121.548 120.400 -0.331 0.000 2.426 348 D HA -0.044 4.597 4.640 0.001 0.000 0.261 348 D C 1.168 177.388 176.300 -0.133 0.000 1.245 348 D CA 0.286 54.214 54.000 -0.120 0.000 0.917 348 D CB 0.707 41.438 40.800 -0.115 0.000 1.123 348 D HN 0.004 nan 8.370 nan 0.000 0.508 349 K N 3.443 123.813 120.400 -0.050 0.000 2.127 349 K HA -0.191 4.129 4.320 0.001 0.000 0.208 349 K C 1.961 178.535 176.600 -0.043 0.000 1.047 349 K CA 1.134 57.400 56.287 -0.035 0.000 0.927 349 K CB -0.031 32.483 32.500 0.023 0.000 0.716 349 K HN 0.538 nan 8.250 nan 0.000 0.450 350 M N 0.325 119.913 119.600 -0.020 0.000 2.086 350 M HA -0.136 4.344 4.480 0.001 0.000 0.261 350 M C 2.351 178.554 176.300 -0.161 0.000 1.067 350 M CA 1.185 56.482 55.300 -0.005 0.000 1.116 350 M CB -0.874 31.817 32.600 0.152 0.000 1.348 350 M HN 0.165 nan 8.290 nan 0.000 0.407 351 L N 1.061 122.005 121.223 -0.464 0.000 2.046 351 L HA -0.180 4.160 4.340 0.001 0.000 0.208 351 L C 2.455 179.143 176.870 -0.304 0.000 1.077 351 L CA 1.847 56.248 54.840 -0.730 0.000 0.747 351 L CB -0.880 40.579 42.059 -1.000 0.000 0.896 351 L HN 0.309 nan 8.230 nan 0.000 0.432 352 Q N -0.281 119.394 119.800 -0.209 0.000 2.135 352 Q HA -0.153 4.187 4.340 0.001 0.000 0.204 352 Q C 2.088 178.069 176.000 -0.031 0.000 0.981 352 Q CA 1.659 57.399 55.803 -0.104 0.000 0.856 352 Q CB -0.723 27.957 28.738 -0.097 0.000 0.902 352 Q HN 0.698 nan 8.270 nan 0.000 0.425 353 G N 0.890 109.672 108.800 -0.030 0.000 2.394 353 G HA2 -0.224 3.736 3.960 0.001 0.000 0.215 353 G HA3 -0.224 3.736 3.960 0.001 0.000 0.215 353 G C 1.509 176.459 174.900 0.083 0.000 1.165 353 G CA 0.220 45.341 45.100 0.034 0.000 0.784 353 G HN 0.256 nan 8.290 nan 0.000 0.535 354 R N -0.552 119.968 120.500 0.033 0.000 2.152 354 R HA 0.022 4.362 4.340 0.001 0.000 0.232 354 R C 2.292 178.702 176.300 0.182 0.000 1.117 354 R CA 0.418 56.620 56.100 0.169 0.000 0.981 354 R CB -0.387 29.975 30.300 0.104 0.000 0.870 354 R HN 0.220 nan 8.270 nan 0.000 0.451 355 L N -0.150 121.123 121.223 0.083 0.000 2.127 355 L HA -0.181 4.160 4.340 0.001 0.000 0.211 355 L C 1.870 178.830 176.870 0.151 0.000 1.089 355 L CA 1.632 56.527 54.840 0.092 0.000 0.757 355 L CB -0.636 41.462 42.059 0.065 0.000 0.899 355 L HN 0.114 nan 8.230 nan 0.000 0.434 356 F N -0.442 119.535 119.950 0.046 0.000 2.208 356 F HA 0.144 4.671 4.527 0.001 0.000 0.282 356 F C 2.364 178.182 175.800 0.030 0.000 1.071 356 F CA 0.920 58.941 58.000 0.035 0.000 1.228 356 F CB -0.713 38.290 39.000 0.005 0.000 1.088 356 F HN -0.041 nan 8.300 nan 0.000 0.512 357 A N 0.413 123.068 122.820 -0.275 0.000 1.896 357 A HA -0.298 4.022 4.320 0.001 0.000 0.220 357 A C 2.127 179.399 177.584 -0.519 0.000 1.206 357 A CA 2.412 54.169 52.037 -0.466 0.000 0.647 357 A CB -1.857 16.995 19.000 -0.245 0.000 0.828 357 A HN 0.645 nan 8.150 nan 0.000 0.455 358 Y N -0.094 119.992 120.300 -0.356 0.000 2.070 358 Y HA -0.140 4.410 4.550 0.001 0.000 0.280 358 Y C 0.056 175.673 175.900 -0.471 0.000 1.148 358 Y CA 2.185 60.034 58.100 -0.419 0.000 1.125 358 Y CB -1.652 36.698 38.460 -0.183 0.000 0.975 358 Y HN 0.292 nan 8.280 nan 0.000 0.492 359 P HA -0.153 nan 4.420 nan 0.000 0.216 359 P C 0.858 178.076 177.300 -0.137 0.000 1.150 359 P CA 2.137 65.282 63.100 0.075 0.000 0.837 359 P CB -0.017 31.749 31.700 0.111 0.000 0.786 360 D N -1.611 118.570 120.400 -0.364 0.000 2.084 360 D HA -0.161 4.480 4.640 0.001 0.000 0.194 360 D C 2.034 178.149 176.300 -0.308 0.000 0.990 360 D CA 1.612 55.358 54.000 -0.423 0.000 0.826 360 D CB -0.787 39.449 40.800 -0.939 0.000 0.971 360 D HN -0.041 nan 8.370 nan 0.000 0.453 361 T N -1.882 112.428 114.554 -0.407 0.000 2.867 361 T HA -0.133 4.217 4.350 0.001 0.000 0.268 361 T C 1.518 176.061 174.700 -0.261 0.000 1.057 361 T CA 1.464 63.378 62.100 -0.310 0.000 1.136 361 T CB -0.415 68.214 68.868 -0.398 0.000 0.874 361 T HN 0.344 nan 8.240 nan 0.000 0.466 362 H N 0.024 118.892 119.070 -0.337 0.000 2.389 362 H HA 0.110 4.667 4.556 0.001 0.000 0.299 362 H C 2.607 177.630 175.328 -0.509 0.000 1.081 362 H CA 0.976 56.651 56.048 -0.620 0.000 1.345 362 H CB 0.133 29.100 29.762 -1.326 0.000 1.393 362 H HN 0.251 nan 8.280 nan 0.000 0.520 363 R N -0.489 119.916 120.500 -0.159 0.000 2.148 363 R HA -0.141 4.200 4.340 0.001 0.000 0.227 363 R C 1.904 178.224 176.300 0.034 0.000 1.103 363 R CA 1.438 57.555 56.100 0.027 0.000 0.983 363 R CB -0.104 30.244 30.300 0.079 0.000 0.874 363 R HN 0.492 nan 8.270 nan 0.000 0.451 364 H N 0.458 119.483 119.070 -0.074 0.000 2.320 364 H HA 0.078 4.635 4.556 0.001 0.000 0.309 364 H C 2.184 177.487 175.328 -0.042 0.000 1.057 364 H CA 1.259 57.278 56.048 -0.049 0.000 1.374 364 H CB 0.102 29.828 29.762 -0.060 0.000 1.421 364 H HN -0.075 nan 8.280 nan 0.000 0.532 365 R N -0.106 120.243 120.500 -0.253 0.000 2.073 365 R HA -0.062 4.278 4.340 0.001 0.000 0.234 365 R C 1.859 178.052 176.300 -0.179 0.000 1.134 365 R CA 2.029 57.973 56.100 -0.260 0.000 0.952 365 R CB -0.120 30.138 30.300 -0.070 0.000 0.850 365 R HN 0.425 nan 8.270 nan 0.000 0.433 366 L N -1.654 119.496 121.223 -0.122 0.000 2.265 366 L HA 0.351 4.691 4.340 0.001 0.000 0.195 366 L C 0.932 177.793 176.870 -0.015 0.000 1.083 366 L CA 0.409 55.212 54.840 -0.063 0.000 0.798 366 L CB 0.221 42.252 42.059 -0.047 0.000 0.989 366 L HN 0.480 nan 8.230 nan 0.000 0.472 367 G N -2.021 106.791 108.800 0.020 0.000 2.350 367 G HA2 0.083 4.044 3.960 0.001 0.000 0.305 367 G HA3 0.083 4.044 3.960 0.001 0.000 0.305 367 G C -2.709 172.261 174.900 0.116 0.000 1.479 367 G CA -0.753 44.374 45.100 0.045 0.000 0.949 367 G HN -0.268 nan 8.290 nan 0.000 0.651 368 P HA -0.084 nan 4.420 nan 0.000 0.216 368 P C 0.935 178.245 177.300 0.017 0.000 1.150 368 P CA 1.403 64.545 63.100 0.071 0.000 0.843 368 P CB 0.045 31.760 31.700 0.024 0.000 0.787 369 N N -1.709 116.947 118.700 -0.074 0.000 2.546 369 N HA 0.066 4.807 4.740 0.001 0.000 0.286 369 N C 0.790 176.170 175.510 -0.217 0.000 1.259 369 N CA -0.371 52.485 53.050 -0.324 0.000 0.939 369 N CB -0.349 37.829 38.487 -0.515 0.000 1.243 369 N HN 0.282 nan 8.380 nan 0.000 0.511 370 Y N -1.069 119.155 120.300 -0.126 0.000 2.333 370 Y HA -0.076 4.475 4.550 0.001 0.000 0.290 370 Y C 1.285 177.142 175.900 -0.072 0.000 1.144 370 Y CA 0.776 58.824 58.100 -0.088 0.000 1.228 370 Y CB -0.277 38.134 38.460 -0.083 0.000 0.985 370 Y HN 0.119 nan 8.280 nan 0.000 0.542 371 L N 0.180 121.013 121.223 -0.651 0.000 2.456 371 L HA -0.133 4.208 4.340 0.001 0.000 0.224 371 L C 1.990 178.838 176.870 -0.038 0.000 1.148 371 L CA 1.002 55.594 54.840 -0.413 0.000 0.825 371 L CB -0.658 41.126 42.059 -0.459 0.000 0.937 371 L HN 0.484 nan 8.230 nan 0.000 0.450 372 H N -0.494 118.496 119.070 -0.133 0.000 2.535 372 H HA 0.123 4.679 4.556 0.001 0.000 0.273 372 H C 0.838 176.142 175.328 -0.040 0.000 0.983 372 H CA -0.489 55.519 56.048 -0.068 0.000 1.238 372 H CB 0.394 30.129 29.762 -0.046 0.000 1.412 372 H HN 0.215 nan 8.280 nan 0.000 0.562 373 I N 2.647 123.272 120.570 0.091 0.000 2.668 373 I HA -0.083 4.087 4.170 0.001 0.000 0.285 373 I C -1.376 174.755 176.117 0.022 0.000 1.168 373 I CA -1.413 59.916 61.300 0.048 0.000 1.424 373 I CB 0.860 38.877 38.000 0.028 0.000 1.377 373 I HN -0.043 nan 8.210 nan 0.000 0.560 374 P HA -0.280 nan 4.420 nan 0.000 0.221 374 P C 1.691 178.980 177.300 -0.018 0.000 1.160 374 P CA 1.266 64.345 63.100 -0.034 0.000 0.933 374 P CB 0.149 31.811 31.700 -0.064 0.000 0.793 375 V N -0.872 119.037 119.914 -0.007 0.000 2.913 375 V HA -0.157 3.964 4.120 0.001 0.000 0.260 375 V C 1.488 177.657 176.094 0.126 0.000 1.098 375 V CA 1.918 64.253 62.300 0.058 0.000 1.121 375 V CB -0.954 30.898 31.823 0.048 0.000 0.714 375 V HN 0.135 nan 8.190 nan 0.000 0.487 376 N N -1.260 117.472 118.700 0.053 0.000 2.356 376 N HA 0.066 4.807 4.740 0.001 0.000 0.178 376 N C 0.667 176.223 175.510 0.076 0.000 1.075 376 N CA 0.439 53.499 53.050 0.017 0.000 0.889 376 N CB -0.200 38.260 38.487 -0.046 0.000 0.999 376 N HN 0.458 nan 8.380 nan 0.000 0.464 377 C N 4.716 124.087 119.300 0.118 0.000 2.590 377 C HA 0.089 4.550 4.460 0.001 0.000 0.411 377 C C -1.732 173.398 174.990 0.233 0.000 1.420 377 C CA -1.035 58.060 59.018 0.129 0.000 1.643 377 C CB -0.024 27.764 27.740 0.079 0.000 2.528 377 C HN 0.251 nan 8.230 nan 0.000 0.606 378 P HA 0.085 nan 4.420 nan 0.000 0.230 378 P C 0.020 177.362 177.300 0.069 0.000 1.791 378 P CA 0.090 63.261 63.100 0.119 0.000 1.020 378 P CB -0.602 31.116 31.700 0.030 0.000 1.977 379 Y N 0.857 121.182 120.300 0.041 0.000 2.569 379 Y HA -0.003 4.548 4.550 0.001 0.000 0.293 379 Y C 1.300 177.180 175.900 -0.034 0.000 1.144 379 Y CA 0.454 58.528 58.100 -0.043 0.000 1.321 379 Y CB -0.599 37.784 38.460 -0.128 0.000 0.982 379 Y HN -0.021 nan 8.280 nan 0.000 0.558 380 R N 0.970 121.263 120.500 -0.346 0.000 2.515 380 R HA 0.598 4.939 4.340 0.001 0.000 0.294 380 R C -0.391 175.848 176.300 -0.101 0.000 1.021 380 R CA 0.329 56.296 56.100 -0.223 0.000 1.081 380 R CB 0.462 30.572 30.300 -0.318 0.000 1.263 380 R HN 0.336 nan 8.270 nan 0.000 0.557 381 A N 0.904 123.686 122.820 -0.063 0.000 2.539 381 A HA 0.571 4.892 4.320 0.001 0.000 0.296 381 A C -1.210 176.356 177.584 -0.031 0.000 1.073 381 A CA -0.886 51.126 52.037 -0.043 0.000 0.700 381 A CB 1.420 20.395 19.000 -0.043 0.000 1.296 381 A HN 0.193 nan 8.150 nan 0.000 0.405 382 R N 1.437 121.916 120.500 -0.035 0.000 2.230 382 R HA 0.485 4.826 4.340 0.001 0.000 0.337 382 R C -1.380 174.890 176.300 -0.050 0.000 1.063 382 R CA -0.127 55.949 56.100 -0.040 0.000 0.935 382 R CB -0.075 30.201 30.300 -0.041 0.000 1.121 382 R HN 0.409 nan 8.270 nan 0.000 0.486 383 V N 4.297 124.181 119.914 -0.050 0.000 2.415 383 V HA 0.466 4.587 4.120 0.001 0.000 0.267 383 V C 0.138 176.182 176.094 -0.083 0.000 1.042 383 V CA 0.180 62.445 62.300 -0.058 0.000 1.000 383 V CB 0.498 32.294 31.823 -0.045 0.000 1.015 383 V HN 0.855 nan 8.190 nan 0.000 0.478 384 A N 6.552 129.309 122.820 -0.105 0.000 2.385 384 A HA 0.827 5.148 4.320 0.001 0.000 0.290 384 A C -0.161 177.290 177.584 -0.221 0.000 1.094 384 A CA -0.659 51.282 52.037 -0.160 0.000 0.729 384 A CB 0.987 19.899 19.000 -0.147 0.000 1.194 384 A HN 0.895 nan 8.150 nan 0.000 0.442 385 N N 0.019 118.532 118.700 -0.312 0.000 3.588 385 N HA 0.273 5.014 4.740 0.001 0.000 0.340 385 N C -1.098 174.011 175.510 -0.668 0.000 1.609 385 N CA -0.554 52.258 53.050 -0.397 0.000 0.811 385 N CB 0.619 39.027 38.487 -0.132 0.000 2.184 385 N HN 0.303 nan 8.380 nan 0.000 0.577 386 Y N 0.109 120.381 120.300 -0.046 0.000 2.720 386 Y HA 0.336 4.886 4.550 0.001 0.000 0.268 386 Y C -0.081 175.834 175.900 0.024 0.000 1.142 386 Y CA -0.432 57.667 58.100 -0.002 0.000 1.193 386 Y CB 0.622 39.096 38.460 0.024 0.000 1.176 386 Y HN 0.168 nan 8.280 nan 0.000 0.542 387 Q N 1.378 121.216 119.800 0.063 0.000 2.241 387 Q HA 0.566 4.906 4.340 0.001 0.000 0.254 387 Q C -0.261 175.767 176.000 0.046 0.000 0.917 387 Q CA -0.662 55.178 55.803 0.062 0.000 0.919 387 Q CB 1.576 30.336 28.738 0.037 0.000 1.237 387 Q HN 0.121 nan 8.270 nan 0.000 0.434 388 R N 1.846 122.380 120.500 0.056 0.000 2.774 388 R HA 0.367 4.707 4.340 0.001 0.000 0.272 388 R C -0.733 175.595 176.300 0.046 0.000 1.000 388 R CA -0.608 55.523 56.100 0.052 0.000 0.906 388 R CB 1.326 31.661 30.300 0.059 0.000 1.227 388 R HN 0.720 nan 8.270 nan 0.000 0.468 389 D N -0.097 120.332 120.400 0.047 0.000 3.439 389 D HA -0.161 4.480 4.640 0.001 0.000 0.238 389 D C 0.391 176.706 176.300 0.025 0.000 1.727 389 D CA 1.951 55.975 54.000 0.040 0.000 1.145 389 D CB -1.008 39.813 40.800 0.036 0.000 0.764 389 D HN 0.908 nan 8.370 nan 0.000 0.938 390 G N -1.543 107.268 108.800 0.020 0.000 2.663 390 G HA2 0.174 4.134 3.960 0.001 0.000 0.686 390 G HA3 0.174 4.134 3.960 0.001 0.000 0.686 390 G C -2.942 171.962 174.900 0.007 0.000 1.246 390 G CA -0.442 44.662 45.100 0.007 0.000 0.795 390 G HN 0.516 nan 8.290 nan 0.000 0.627 391 P HA 0.345 nan 4.420 nan 0.000 0.266 391 P C 0.766 178.073 177.300 0.013 0.000 1.195 391 P CA 0.247 63.355 63.100 0.012 0.000 0.768 391 P CB 0.276 31.984 31.700 0.013 0.000 0.838 392 M N -0.515 119.102 119.600 0.028 0.000 2.253 392 M HA -0.178 4.302 4.480 0.001 0.000 0.195 392 M C -0.200 176.147 176.300 0.079 0.000 0.512 392 M CA 0.172 55.499 55.300 0.046 0.000 0.442 392 M CB -2.532 30.094 32.600 0.044 0.000 1.189 392 M HN 0.421 nan 8.290 nan 0.000 0.923 393 C N 1.962 121.314 119.300 0.086 0.000 2.459 393 C HA 0.337 4.797 4.460 0.001 0.000 0.358 393 C C 1.530 176.613 174.990 0.155 0.000 1.162 393 C CA -0.230 58.885 59.018 0.161 0.000 1.559 393 C CB -0.695 27.112 27.740 0.112 0.000 2.132 393 C HN 0.561 nan 8.230 nan 0.000 0.536 394 M N 4.401 124.136 119.600 0.226 0.000 2.719 394 M HA 0.276 4.756 4.480 0.001 0.000 0.247 394 M C 0.510 176.774 176.300 -0.060 0.000 1.287 394 M CA 0.676 56.020 55.300 0.073 0.000 1.004 394 M CB -0.597 32.050 32.600 0.079 0.000 1.514 394 M HN 0.764 nan 8.290 nan 0.000 0.462 395 Q N -1.234 118.503 119.800 -0.104 0.000 3.177 395 Q HA 0.217 4.558 4.340 0.001 0.000 0.339 395 Q C 0.357 176.308 176.000 -0.082 0.000 0.912 395 Q CA -0.694 55.013 55.803 -0.160 0.000 0.818 395 Q CB 0.809 29.349 28.738 -0.330 0.000 1.448 395 Q HN 0.249 nan 8.270 nan 0.000 0.489 396 D N -0.140 120.212 120.400 -0.081 0.000 2.363 396 D HA -0.151 4.490 4.640 0.001 0.000 0.226 396 D C -0.048 176.232 176.300 -0.033 0.000 1.020 396 D CA 0.469 54.440 54.000 -0.048 0.000 0.892 396 D CB -0.324 40.447 40.800 -0.048 0.000 0.900 396 D HN 0.775 nan 8.370 nan 0.000 0.531 397 N N 0.897 119.576 118.700 -0.036 0.000 2.725 397 N HA -0.305 4.435 4.740 0.001 0.000 0.249 397 N C -0.659 174.841 175.510 -0.017 0.000 1.103 397 N CA 0.686 53.736 53.050 -0.000 0.000 0.707 397 N CB -0.839 37.663 38.487 0.024 0.000 1.043 397 N HN 0.358 nan 8.380 nan 0.000 0.553 398 Q N -3.122 116.652 119.800 -0.044 0.000 2.481 398 Q HA -0.256 4.085 4.340 0.001 0.000 0.258 398 Q C 1.033 177.007 176.000 -0.044 0.000 0.961 398 Q CA 1.123 56.892 55.803 -0.057 0.000 1.121 398 Q CB -1.793 26.899 28.738 -0.077 0.000 1.503 398 Q HN 0.901 nan 8.270 nan 0.000 0.544 399 G N -0.682 108.099 108.800 -0.031 0.000 2.614 399 G HA2 -0.352 3.609 3.960 0.001 0.000 0.303 399 G HA3 -0.352 3.609 3.960 0.001 0.000 0.303 399 G C 0.503 175.395 174.900 -0.014 0.000 1.270 399 G CA 0.303 45.390 45.100 -0.022 0.000 0.988 399 G HN 0.883 nan 8.290 nan 0.000 0.551 400 G N 0.470 109.262 108.800 -0.012 0.000 3.371 400 G HA2 0.638 4.599 3.960 0.001 0.000 0.248 400 G HA3 0.638 4.599 3.960 0.001 0.000 0.248 400 G C 0.702 175.598 174.900 -0.007 0.000 1.161 400 G CA 1.208 46.304 45.100 -0.006 0.000 0.796 400 G HN 1.780 nan 8.290 nan 0.000 0.539 401 A N 1.077 123.887 122.820 -0.017 0.000 2.498 401 A HA 0.500 4.820 4.320 0.001 0.000 0.239 401 A C -1.930 175.655 177.584 0.001 0.000 1.068 401 A CA -0.784 51.240 52.037 -0.021 0.000 0.766 401 A CB 0.058 19.020 19.000 -0.063 0.000 1.003 401 A HN 0.187 nan 8.150 nan 0.000 0.497 402 P HA -0.027 nan 4.420 nan 0.000 0.260 402 P C 0.093 177.469 177.300 0.126 0.000 1.172 402 P CA 0.468 63.589 63.100 0.035 0.000 0.760 402 P CB 0.345 32.015 31.700 -0.049 0.000 0.773 403 N N 2.537 121.381 118.700 0.240 0.000 2.313 403 N HA -0.006 4.734 4.740 0.001 0.000 0.207 403 N C -0.556 175.260 175.510 0.511 0.000 1.141 403 N CA -0.280 52.976 53.050 0.343 0.000 0.830 403 N CB -0.650 37.976 38.487 0.231 0.000 1.008 403 N HN 0.458 nan 8.380 nan 0.000 0.481 404 Y N -3.312 117.177 120.300 0.314 0.000 2.524 404 Y HA 0.686 5.236 4.550 0.001 0.000 0.347 404 Y C -1.728 174.022 175.900 -0.249 0.000 1.005 404 Y CA -1.915 56.210 58.100 0.042 0.000 1.025 404 Y CB 0.969 39.452 38.460 0.040 0.000 1.275 404 Y HN -0.098 nan 8.280 nan 0.000 0.460 405 Y N 4.543 124.491 120.300 -0.588 0.000 2.406 405 Y HA 0.684 5.235 4.550 0.001 0.000 0.340 405 Y C -2.601 173.173 175.900 -0.210 0.000 0.975 405 Y CA -2.969 54.723 58.100 -0.679 0.000 1.056 405 Y CB 1.794 39.568 38.460 -1.144 0.000 1.210 405 Y HN 0.749 nan 8.280 nan 0.000 0.448 406 P HA 0.389 nan 4.420 nan 0.000 0.279 406 P C -1.751 175.468 177.300 -0.135 0.000 1.252 406 P CA -0.437 62.322 63.100 -0.567 0.000 0.811 406 P CB 1.873 33.248 31.700 -0.542 0.000 1.035 407 N N -2.011 116.630 118.700 -0.098 0.000 2.647 407 N HA 0.347 5.088 4.740 0.001 0.000 0.266 407 N C -0.686 174.851 175.510 0.045 0.000 1.373 407 N CA -0.915 52.131 53.050 -0.006 0.000 0.807 407 N CB 0.894 39.162 38.487 -0.365 0.000 1.513 407 N HN 0.065 nan 8.380 nan 0.000 0.505 408 S N -0.378 115.359 115.700 0.063 0.000 2.588 408 S HA 0.320 4.790 4.470 0.001 0.000 0.245 408 S C -0.800 173.494 174.600 -0.510 0.000 1.021 408 S CA -0.434 57.626 58.200 -0.233 0.000 1.006 408 S CB -0.802 62.180 63.200 -0.363 0.000 0.830 408 S HN 0.514 nan 8.310 nan 0.000 0.468 409 F N 0.910 120.868 119.950 0.014 0.000 2.764 409 F HA 0.391 4.919 4.527 0.001 0.000 0.310 409 F C 1.439 177.248 175.800 0.016 0.000 1.124 409 F CA -0.527 57.485 58.000 0.020 0.000 1.252 409 F CB 0.458 39.476 39.000 0.030 0.000 1.010 409 F HN 0.282 nan 8.300 nan 0.000 0.518 410 G N 0.808 109.675 108.800 0.111 0.000 2.160 410 G HA2 -0.146 3.814 3.960 0.001 0.000 0.251 410 G HA3 -0.146 3.814 3.960 0.001 0.000 0.251 410 G C 0.479 175.431 174.900 0.087 0.000 1.008 410 G CA 0.028 45.178 45.100 0.085 0.000 0.724 410 G HN 0.697 nan 8.290 nan 0.000 0.514 411 A N 0.012 122.906 122.820 0.122 0.000 2.280 411 A HA 0.753 5.074 4.320 0.001 0.000 0.268 411 A C -1.236 176.405 177.584 0.094 0.000 1.111 411 A CA -0.762 51.330 52.037 0.093 0.000 0.814 411 A CB 0.028 19.133 19.000 0.175 0.000 1.093 411 A HN 0.223 nan 8.150 nan 0.000 0.498 412 P HA 0.075 nan 4.420 nan 0.000 0.263 412 P C -0.495 176.799 177.300 -0.009 0.000 1.175 412 P CA 0.647 63.699 63.100 -0.081 0.000 0.761 412 P CB 0.338 31.871 31.700 -0.277 0.000 0.794 413 E N 1.986 122.185 120.200 -0.002 0.000 2.207 413 E HA 0.146 4.496 4.350 0.001 0.000 0.270 413 E C 0.049 176.651 176.600 0.003 0.000 0.927 413 E CA -0.696 55.742 56.400 0.062 0.000 0.799 413 E CB 1.339 31.119 29.700 0.134 0.000 1.172 413 E HN 0.474 nan 8.360 nan 0.000 0.404 414 Q N 0.959 120.807 119.800 0.080 0.000 2.394 414 Q HA 0.137 4.478 4.340 0.001 0.000 0.248 414 Q C -0.405 175.634 176.000 0.065 0.000 0.992 414 Q CA -0.095 55.746 55.803 0.065 0.000 0.888 414 Q CB 1.000 29.829 28.738 0.152 0.000 1.257 414 Q HN 0.335 nan 8.270 nan 0.000 0.462 415 Q N 2.531 122.353 119.800 0.038 0.000 2.425 415 Q HA 0.223 4.564 4.340 0.001 0.000 0.254 415 Q C -2.050 173.969 176.000 0.032 0.000 1.032 415 Q CA -2.148 53.673 55.803 0.029 0.000 0.798 415 Q CB 1.383 30.128 28.738 0.011 0.000 1.210 415 Q HN 0.542 nan 8.270 nan 0.000 0.491 416 P HA -0.207 nan 4.420 nan 0.000 0.219 416 P C 0.874 178.189 177.300 0.026 0.000 1.144 416 P CA 1.376 64.496 63.100 0.033 0.000 0.806 416 P CB 0.296 32.014 31.700 0.030 0.000 0.771 417 S N -1.610 114.102 115.700 0.020 0.000 2.562 417 S HA 0.136 4.607 4.470 0.001 0.000 0.221 417 S C 1.647 176.256 174.600 0.014 0.000 0.975 417 S CA 0.477 58.687 58.200 0.015 0.000 0.918 417 S CB -0.620 62.586 63.200 0.010 0.000 0.772 417 S HN 0.106 nan 8.310 nan 0.000 0.531 418 A N 0.835 123.664 122.820 0.015 0.000 2.415 418 A HA 0.537 4.858 4.320 0.001 0.000 0.248 418 A C 0.465 178.063 177.584 0.024 0.000 1.299 418 A CA -0.484 51.560 52.037 0.012 0.000 0.899 418 A CB -0.274 18.729 19.000 0.005 0.000 0.997 418 A HN 0.528 nan 8.150 nan 0.000 0.506 419 L N 1.142 122.384 121.223 0.031 0.000 2.397 419 L HA 0.180 4.521 4.340 0.001 0.000 0.271 419 L C 0.208 177.109 176.870 0.052 0.000 1.148 419 L CA -0.530 54.334 54.840 0.040 0.000 0.825 419 L CB 0.851 42.932 42.059 0.038 0.000 1.117 419 L HN 0.403 nan 8.230 nan 0.000 0.456 420 E N 1.554 121.790 120.200 0.060 0.000 2.409 420 E HA 0.038 4.388 4.350 0.001 0.000 0.257 420 E C -0.216 176.453 176.600 0.114 0.000 1.150 420 E CA -0.194 56.259 56.400 0.088 0.000 0.942 420 E CB 0.257 30.008 29.700 0.084 0.000 0.979 420 E HN 0.361 nan 8.360 nan 0.000 0.447 421 H N 0.803 119.905 119.070 0.053 0.000 2.690 421 H HA 0.159 4.716 4.556 0.001 0.000 0.314 421 H C -0.816 174.561 175.328 0.083 0.000 1.069 421 H CA -0.489 55.592 56.048 0.055 0.000 1.436 421 H CB 0.665 30.459 29.762 0.054 0.000 1.462 421 H HN 0.469 nan 8.280 nan 0.000 0.511 422 S N 6.198 121.638 115.700 -0.433 0.000 2.480 422 S HA 0.521 4.992 4.470 0.001 0.000 0.286 422 S C -0.125 174.249 174.600 -0.377 0.000 1.180 422 S CA -0.868 57.164 58.200 -0.280 0.000 1.075 422 S CB 1.043 64.174 63.200 -0.114 0.000 0.996 422 S HN 0.549 nan 8.310 nan 0.000 0.487 423 I N 2.005 122.516 120.570 -0.099 0.000 2.646 423 I HA 0.393 4.563 4.170 0.001 0.000 0.299 423 I C -0.008 176.087 176.117 -0.036 0.000 1.036 423 I CA -0.906 60.370 61.300 -0.040 0.000 1.074 423 I CB 2.075 40.102 38.000 0.046 0.000 1.258 423 I HN 0.552 nan 8.210 nan 0.000 0.430 424 Q N 3.463 123.185 119.800 -0.130 0.000 2.235 424 Q HA 0.438 4.779 4.340 0.001 0.000 0.250 424 Q C -1.797 174.027 176.000 -0.294 0.000 0.909 424 Q CA -0.108 55.642 55.803 -0.088 0.000 0.910 424 Q CB 1.690 30.400 28.738 -0.046 0.000 1.223 424 Q HN 0.446 nan 8.270 nan 0.000 0.432 425 Y N -0.426 119.888 120.300 0.023 0.000 2.609 425 Y HA 0.451 5.001 4.550 0.001 0.000 0.342 425 Y C -0.247 175.664 175.900 0.018 0.000 1.058 425 Y CA -0.668 57.442 58.100 0.017 0.000 1.055 425 Y CB 2.511 40.976 38.460 0.007 0.000 1.292 425 Y HN 0.522 nan 8.280 nan 0.000 0.476 426 S N 0.575 116.391 115.700 0.193 0.000 2.605 426 S HA 0.739 5.209 4.470 0.001 0.000 0.279 426 S C -0.893 173.772 174.600 0.109 0.000 1.166 426 S CA 0.214 58.485 58.200 0.119 0.000 0.975 426 S CB 0.820 64.064 63.200 0.073 0.000 1.111 426 S HN 1.426 nan 8.310 nan 0.000 0.465 427 G N 3.071 111.938 108.800 0.112 0.000 2.336 427 G HA2 0.279 4.239 3.960 0.001 0.000 0.300 427 G HA3 0.279 4.239 3.960 0.001 0.000 0.300 427 G C -1.901 173.101 174.900 0.170 0.000 1.375 427 G CA -0.869 44.314 45.100 0.137 0.000 0.885 427 G HN 0.668 nan 8.290 nan 0.000 0.599 428 E N -0.767 119.580 120.200 0.246 0.000 2.354 428 E HA 0.371 4.721 4.350 0.001 0.000 0.269 428 E C -0.071 176.657 176.600 0.213 0.000 1.036 428 E CA -0.462 56.048 56.400 0.184 0.000 0.876 428 E CB 2.141 31.913 29.700 0.119 0.000 1.009 428 E HN 0.219 nan 8.360 nan 0.000 0.416 429 V N 5.194 125.167 119.914 0.099 0.000 2.313 429 V HA 0.146 4.266 4.120 0.001 0.000 0.252 429 V C 0.268 176.363 176.094 0.000 0.000 1.112 429 V CA 0.343 62.687 62.300 0.075 0.000 0.984 429 V CB -1.061 30.781 31.823 0.031 0.000 1.157 429 V HN 0.613 nan 8.190 nan 0.000 0.493 430 R N 3.488 123.960 120.500 -0.047 0.000 2.781 430 R HA 0.659 5.000 4.340 0.001 0.000 0.268 430 R C -0.965 175.162 176.300 -0.289 0.000 1.047 430 R CA -1.268 54.687 56.100 -0.241 0.000 0.925 430 R CB 1.664 31.713 30.300 -0.419 0.000 1.246 430 R HN 0.267 nan 8.270 nan 0.000 0.456 431 R N 0.977 121.304 120.500 -0.288 0.000 2.235 431 R HA 0.276 4.616 4.340 0.001 0.000 0.338 431 R C -1.025 175.135 176.300 -0.234 0.000 1.087 431 R CA -0.217 55.790 56.100 -0.155 0.000 0.948 431 R CB 0.207 30.459 30.300 -0.080 0.000 1.099 431 R HN 0.269 nan 8.270 nan 0.000 0.483 432 F N 1.409 121.368 119.950 0.016 0.000 2.396 432 F HA 0.147 4.674 4.527 0.001 0.000 0.343 432 F C 1.080 176.896 175.800 0.027 0.000 1.104 432 F CA -0.724 57.290 58.000 0.023 0.000 1.161 432 F CB 0.651 39.669 39.000 0.029 0.000 1.146 432 F HN 0.354 nan 8.300 nan 0.000 0.522 433 N N 1.192 120.003 118.700 0.184 0.000 2.470 433 N HA 0.101 4.841 4.740 0.001 0.000 0.268 433 N C 0.506 176.088 175.510 0.121 0.000 1.136 433 N CA 0.088 53.208 53.050 0.118 0.000 0.961 433 N CB 0.847 39.378 38.487 0.075 0.000 1.067 433 N HN 0.732 nan 8.380 nan 0.000 0.468 434 T N -0.514 114.099 114.554 0.099 0.000 3.043 434 T HA 0.289 4.640 4.350 0.001 0.000 0.272 434 T C 1.369 176.104 174.700 0.057 0.000 0.990 434 T CA 0.118 62.268 62.100 0.083 0.000 0.897 434 T CB 0.135 69.056 68.868 0.089 0.000 1.111 434 T HN 0.311 nan 8.240 nan 0.000 0.529 435 A N 2.545 125.394 122.820 0.048 0.000 2.070 435 A HA 0.023 4.343 4.320 0.001 0.000 0.220 435 A C 1.670 179.261 177.584 0.013 0.000 1.159 435 A CA 1.158 53.209 52.037 0.024 0.000 0.656 435 A CB -0.738 18.273 19.000 0.017 0.000 0.800 435 A HN 0.668 nan 8.150 nan 0.000 0.453 436 N N 0.219 118.934 118.700 0.025 0.000 2.273 436 N HA 0.124 4.865 4.740 0.001 0.000 0.231 436 N C -0.989 174.537 175.510 0.027 0.000 1.134 436 N CA -0.356 52.705 53.050 0.019 0.000 0.856 436 N CB 0.431 38.930 38.487 0.021 0.000 1.068 436 N HN 0.316 nan 8.380 nan 0.000 0.510 437 D N 0.643 121.062 120.400 0.033 0.000 2.384 437 D HA -0.043 4.598 4.640 0.001 0.000 0.244 437 D C 0.151 176.470 176.300 0.031 0.000 1.251 437 D CA 0.070 54.099 54.000 0.048 0.000 0.961 437 D CB 0.477 41.309 40.800 0.053 0.000 1.116 437 D HN 0.102 nan 8.370 nan 0.000 0.484 438 D N 0.267 120.705 120.400 0.064 0.000 2.487 438 D HA -0.077 4.563 4.640 0.001 0.000 0.243 438 D C 0.040 176.300 176.300 -0.067 0.000 1.154 438 D CA 0.273 54.296 54.000 0.038 0.000 0.876 438 D CB 0.439 41.337 40.800 0.164 0.000 1.161 438 D HN 0.155 nan 8.370 nan 0.000 0.478 439 N N 2.622 121.281 118.700 -0.069 0.000 2.171 439 N HA 0.009 4.749 4.740 0.001 0.000 0.212 439 N C 1.035 176.474 175.510 -0.118 0.000 1.184 439 N CA 0.207 53.195 53.050 -0.105 0.000 0.888 439 N CB 1.160 39.596 38.487 -0.085 0.000 1.038 439 N HN 0.425 nan 8.380 nan 0.000 0.517 440 V N -4.216 115.643 119.914 -0.092 0.000 3.431 440 V HA 0.209 4.330 4.120 0.001 0.000 0.255 440 V C 1.869 177.932 176.094 -0.051 0.000 1.403 440 V CA 0.348 62.612 62.300 -0.060 0.000 1.101 440 V CB -0.076 31.741 31.823 -0.011 0.000 0.891 440 V HN -0.140 nan 8.190 nan 0.000 0.446 441 T N 1.159 115.688 114.554 -0.041 0.000 2.607 441 T HA -0.269 4.081 4.350 0.001 0.000 0.267 441 T C 1.929 176.603 174.700 -0.044 0.000 1.049 441 T CA 2.784 64.894 62.100 0.018 0.000 1.162 441 T CB -0.436 68.531 68.868 0.165 0.000 0.863 441 T HN 0.603 nan 8.240 nan 0.000 0.424 442 Q N 0.256 119.917 119.800 -0.232 0.000 2.170 442 Q HA -0.057 4.284 4.340 0.001 0.000 0.203 442 Q C 2.587 178.405 176.000 -0.304 0.000 0.976 442 Q CA 0.996 56.626 55.803 -0.287 0.000 0.858 442 Q CB -0.370 28.064 28.738 -0.507 0.000 0.907 442 Q HN 0.410 nan 8.270 nan 0.000 0.433 443 V N 0.709 120.404 119.914 -0.365 0.000 2.407 443 V HA -0.265 3.855 4.120 0.001 0.000 0.248 443 V C 2.268 178.496 176.094 0.224 0.000 1.055 443 V CA 1.986 64.250 62.300 -0.061 0.000 1.049 443 V CB -0.612 31.218 31.823 0.012 0.000 0.662 443 V HN 0.291 nan 8.190 nan 0.000 0.455 444 R N 0.627 121.220 120.500 0.155 0.000 2.075 444 R HA -0.119 4.222 4.340 0.001 0.000 0.232 444 R C 2.335 178.758 176.300 0.205 0.000 1.126 444 R CA 1.581 57.811 56.100 0.217 0.000 0.963 444 R CB -0.542 29.869 30.300 0.185 0.000 0.858 444 R HN 0.454 nan 8.270 nan 0.000 0.435 445 A N 0.433 123.351 122.820 0.163 0.000 1.908 445 A HA -0.213 4.107 4.320 0.001 0.000 0.218 445 A C 1.994 179.690 177.584 0.186 0.000 1.181 445 A CA 1.483 53.611 52.037 0.151 0.000 0.627 445 A CB -0.843 18.243 19.000 0.143 0.000 0.818 445 A HN 0.553 nan 8.150 nan 0.000 0.445 446 F N -0.977 119.049 119.950 0.127 0.000 2.075 446 F HA -0.187 4.340 4.527 0.001 0.000 0.297 446 F C 2.157 178.006 175.800 0.082 0.000 1.113 446 F CA 1.869 59.962 58.000 0.153 0.000 1.218 446 F CB -0.818 38.382 39.000 0.335 0.000 0.984 446 F HN 0.355 nan 8.300 nan 0.000 0.472 447 Y N 0.101 120.341 120.300 -0.100 0.000 2.165 447 Y HA -0.232 4.318 4.550 0.001 0.000 0.286 447 Y C 2.177 177.875 175.900 -0.336 0.000 1.155 447 Y CA 2.327 60.222 58.100 -0.341 0.000 1.164 447 Y CB -0.416 37.872 38.460 -0.286 0.000 0.978 447 Y HN -0.022 nan 8.280 nan 0.000 0.513 448 V N 0.261 120.089 119.914 -0.143 0.000 2.300 448 V HA -0.238 3.883 4.120 0.001 0.000 0.241 448 V C 1.524 177.510 176.094 -0.181 0.000 1.034 448 V CA 2.308 64.492 62.300 -0.194 0.000 1.021 448 V CB -0.640 31.159 31.823 -0.040 0.000 0.662 448 V HN 0.421 nan 8.190 nan 0.000 0.458 449 N N -0.063 118.579 118.700 -0.096 0.000 2.251 449 N HA -0.065 4.675 4.740 0.001 0.000 0.181 449 N C 1.666 177.112 175.510 -0.106 0.000 1.019 449 N CA 0.945 53.952 53.050 -0.071 0.000 0.862 449 N CB 0.020 38.508 38.487 0.002 0.000 0.992 449 N HN 0.246 nan 8.380 nan 0.000 0.429 450 V N 1.821 121.647 119.914 -0.148 0.000 2.346 450 V HA -0.010 4.111 4.120 0.001 0.000 0.244 450 V C 1.047 176.959 176.094 -0.303 0.000 1.037 450 V CA 0.979 63.170 62.300 -0.181 0.000 1.029 450 V CB -0.331 31.422 31.823 -0.117 0.000 0.663 450 V HN 0.177 nan 8.190 nan 0.000 0.454 451 L N 1.341 122.266 121.223 -0.497 0.000 2.421 451 L HA 0.347 4.687 4.340 0.001 0.000 0.263 451 L C 0.136 176.791 176.870 -0.359 0.000 1.122 451 L CA -0.413 54.147 54.840 -0.467 0.000 0.804 451 L CB 0.573 42.244 42.059 -0.646 0.000 1.150 451 L HN 0.421 nan 8.230 nan 0.000 0.457 452 N N -0.652 117.883 118.700 -0.276 0.000 2.530 452 N HA 0.146 4.887 4.740 0.001 0.000 0.283 452 N C 0.375 175.746 175.510 -0.232 0.000 1.238 452 N CA -0.713 52.207 53.050 -0.216 0.000 0.971 452 N CB 0.498 38.900 38.487 -0.142 0.000 1.195 452 N HN 0.364 nan 8.380 nan 0.000 0.583 453 E N 0.083 120.180 120.200 -0.172 0.000 2.110 453 E HA -0.172 4.178 4.350 0.001 0.000 0.193 453 E C 1.082 177.622 176.600 -0.100 0.000 0.988 453 E CA 1.155 57.471 56.400 -0.141 0.000 0.804 453 E CB -0.143 29.504 29.700 -0.088 0.000 0.745 453 E HN 0.676 nan 8.360 nan 0.000 0.458 454 E N 0.476 120.625 120.200 -0.085 0.000 2.031 454 E HA -0.214 4.136 4.350 0.001 0.000 0.193 454 E C 2.221 178.779 176.600 -0.071 0.000 0.994 454 E CA 1.115 57.481 56.400 -0.056 0.000 0.800 454 E CB -0.113 29.558 29.700 -0.049 0.000 0.752 454 E HN 0.318 nan 8.360 nan 0.000 0.447 455 Q N 0.316 120.050 119.800 -0.110 0.000 2.084 455 Q HA -0.148 4.192 4.340 0.001 0.000 0.202 455 Q C 2.204 178.115 176.000 -0.149 0.000 0.978 455 Q CA 1.224 56.955 55.803 -0.120 0.000 0.844 455 Q CB -0.114 28.527 28.738 -0.160 0.000 0.898 455 Q HN 0.164 nan 8.270 nan 0.000 0.426 456 R N 0.655 121.011 120.500 -0.240 0.000 2.096 456 R HA -0.115 4.226 4.340 0.001 0.000 0.235 456 R C 2.252 178.472 176.300 -0.134 0.000 1.127 456 R CA 1.228 57.160 56.100 -0.280 0.000 0.968 456 R CB -0.193 29.794 30.300 -0.520 0.000 0.861 456 R HN 0.135 nan 8.270 nan 0.000 0.440 457 K N 1.046 121.393 120.400 -0.089 0.000 2.026 457 K HA -0.167 4.154 4.320 0.001 0.000 0.208 457 K C 2.166 178.708 176.600 -0.098 0.000 1.048 457 K CA 1.402 57.644 56.287 -0.075 0.000 0.929 457 K CB 0.029 32.566 32.500 0.061 0.000 0.713 457 K HN 0.028 nan 8.250 nan 0.000 0.439 458 R N 0.317 120.795 120.500 -0.037 0.000 2.081 458 R HA -0.133 4.208 4.340 0.001 0.000 0.235 458 R C 2.413 178.736 176.300 0.038 0.000 1.131 458 R CA 1.318 57.423 56.100 0.009 0.000 0.960 458 R CB -0.378 29.934 30.300 0.020 0.000 0.856 458 R HN 0.206 nan 8.270 nan 0.000 0.436 459 L N 0.431 121.674 121.223 0.033 0.000 2.012 459 L HA -0.238 4.103 4.340 0.001 0.000 0.210 459 L C 2.005 178.920 176.870 0.075 0.000 1.073 459 L CA 1.811 56.719 54.840 0.114 0.000 0.748 459 L CB -0.579 41.551 42.059 0.118 0.000 0.891 459 L HN 0.204 nan 8.230 nan 0.000 0.431 460 C N -0.242 119.029 119.300 -0.048 0.000 2.440 460 C HA -0.082 4.379 4.460 0.001 0.000 0.278 460 C C 2.534 177.465 174.990 -0.097 0.000 1.295 460 C CA 0.789 59.721 59.018 -0.143 0.000 1.738 460 C CB -0.964 26.534 27.740 -0.403 0.000 1.987 460 C HN 0.604 nan 8.230 nan 0.000 0.492 461 E N 1.112 121.283 120.200 -0.048 0.000 2.106 461 E HA -0.153 4.198 4.350 0.001 0.000 0.192 461 E C 1.799 178.481 176.600 0.137 0.000 0.984 461 E CA 0.948 57.393 56.400 0.074 0.000 0.806 461 E CB -0.173 29.576 29.700 0.081 0.000 0.750 461 E HN 0.599 nan 8.360 nan 0.000 0.458 462 N N 0.891 119.685 118.700 0.157 0.000 2.084 462 N HA -0.120 4.621 4.740 0.001 0.000 0.190 462 N C 1.928 177.608 175.510 0.283 0.000 1.030 462 N CA 0.956 54.182 53.050 0.293 0.000 0.849 462 N CB -0.187 38.550 38.487 0.416 0.000 1.012 462 N HN 0.178 nan 8.380 nan 0.000 0.423 463 I N 1.105 121.672 120.570 -0.006 0.000 2.113 463 I HA -0.230 3.940 4.170 0.001 0.000 0.238 463 I C 2.345 178.341 176.117 -0.201 0.000 1.070 463 I CA 1.146 62.201 61.300 -0.409 0.000 1.332 463 I CB -0.422 37.252 38.000 -0.543 0.000 1.044 463 I HN 0.055 nan 8.210 nan 0.000 0.402 464 A N 1.047 123.800 122.820 -0.112 0.000 1.940 464 A HA -0.161 4.160 4.320 0.001 0.000 0.219 464 A C 2.429 179.976 177.584 -0.062 0.000 1.176 464 A CA 1.962 53.991 52.037 -0.015 0.000 0.631 464 A CB -1.523 17.595 19.000 0.197 0.000 0.814 464 A HN 0.500 nan 8.150 nan 0.000 0.446 465 G N -1.635 107.134 108.800 -0.051 0.000 2.469 465 G HA2 -0.323 3.637 3.960 0.001 0.000 0.220 465 G HA3 -0.323 3.637 3.960 0.001 0.000 0.220 465 G C 1.643 176.465 174.900 -0.131 0.000 1.136 465 G CA 1.353 46.284 45.100 -0.283 0.000 0.759 465 G HN 0.748 nan 8.290 nan 0.000 0.562 466 H N -0.407 118.679 119.070 0.026 0.000 2.418 466 H HA 0.126 4.682 4.556 0.001 0.000 0.300 466 H C 2.402 177.810 175.328 0.133 0.000 1.041 466 H CA 0.774 56.934 56.048 0.187 0.000 1.364 466 H CB 0.048 30.125 29.762 0.524 0.000 1.439 466 H HN 0.216 nan 8.280 nan 0.000 0.540 467 L N 2.674 123.871 121.223 -0.044 0.000 2.265 467 L HA -0.143 4.197 4.340 0.001 0.000 0.215 467 L C 2.252 178.908 176.870 -0.357 0.000 1.117 467 L CA 1.798 56.308 54.840 -0.550 0.000 0.782 467 L CB -0.514 40.955 42.059 -0.982 0.000 0.914 467 L HN 0.261 nan 8.230 nan 0.000 0.441 468 K N -1.618 118.641 120.400 -0.235 0.000 2.280 468 K HA -0.121 4.199 4.320 0.001 0.000 0.202 468 K C 1.301 177.819 176.600 -0.137 0.000 1.047 468 K CA 1.747 57.943 56.287 -0.150 0.000 0.942 468 K CB -0.654 31.767 32.500 -0.132 0.000 0.739 468 K HN 0.326 nan 8.250 nan 0.000 0.457 469 D N 0.695 120.992 120.400 -0.171 0.000 2.349 469 D HA 0.100 4.740 4.640 0.001 0.000 0.224 469 D C 0.216 176.457 176.300 -0.099 0.000 1.029 469 D CA 0.471 54.394 54.000 -0.129 0.000 0.879 469 D CB 0.308 41.019 40.800 -0.150 0.000 0.906 469 D HN 0.434 nan 8.370 nan 0.000 0.528 470 A N 0.490 123.242 122.820 -0.112 0.000 2.264 470 A HA 0.295 4.615 4.320 0.001 0.000 0.304 470 A C 0.464 177.983 177.584 -0.108 0.000 1.100 470 A CA -0.469 51.517 52.037 -0.085 0.000 0.839 470 A CB 0.847 19.806 19.000 -0.068 0.000 1.121 470 A HN -0.042 nan 8.150 nan 0.000 0.496 471 Q N 0.183 119.905 119.800 -0.130 0.000 2.392 471 Q HA 0.073 4.413 4.340 0.001 0.000 0.262 471 Q C 0.853 176.763 176.000 -0.150 0.000 1.003 471 Q CA -0.521 55.222 55.803 -0.099 0.000 0.888 471 Q CB 0.539 29.252 28.738 -0.043 0.000 1.260 471 Q HN 0.642 nan 8.270 nan 0.000 0.435 472 I N 2.247 122.802 120.570 -0.026 0.000 2.185 472 I HA -0.321 3.850 4.170 0.001 0.000 0.246 472 I C 2.091 178.210 176.117 0.003 0.000 1.088 472 I CA 1.679 62.975 61.300 -0.007 0.000 1.347 472 I CB -1.169 36.859 38.000 0.046 0.000 1.041 472 I HN 0.750 nan 8.210 nan 0.000 0.415 473 F N 1.015 120.968 119.950 0.006 0.000 2.269 473 F HA -0.101 4.427 4.527 0.001 0.000 0.301 473 F C 2.259 178.070 175.800 0.017 0.000 1.082 473 F CA 1.213 59.218 58.000 0.009 0.000 1.360 473 F CB -1.060 37.947 39.000 0.012 0.000 1.041 473 F HN -0.060 nan 8.300 nan 0.000 0.512 474 I N 0.448 120.529 120.570 -0.814 0.000 2.333 474 I HA -0.195 3.976 4.170 0.001 0.000 0.246 474 I C 2.527 178.507 176.117 -0.229 0.000 1.106 474 I CA 1.015 61.968 61.300 -0.577 0.000 1.411 474 I CB -0.645 37.013 38.000 -0.570 0.000 1.082 474 I HN 0.225 nan 8.210 nan 0.000 0.420 475 Q N 0.827 120.499 119.800 -0.213 0.000 2.061 475 Q HA -0.222 4.119 4.340 0.001 0.000 0.204 475 Q C 2.230 178.172 176.000 -0.097 0.000 0.984 475 Q CA 1.342 57.043 55.803 -0.170 0.000 0.846 475 Q CB -0.101 28.552 28.738 -0.141 0.000 0.902 475 Q HN 0.332 nan 8.270 nan 0.000 0.421 476 K N 0.962 121.333 120.400 -0.049 0.000 2.032 476 K HA -0.166 4.155 4.320 0.001 0.000 0.209 476 K C 1.971 178.567 176.600 -0.008 0.000 1.048 476 K CA 1.212 57.494 56.287 -0.009 0.000 0.927 476 K CB -0.297 32.222 32.500 0.031 0.000 0.712 476 K HN -0.014 nan 8.250 nan 0.000 0.441 477 K N 1.172 121.573 120.400 0.000 0.000 2.057 477 K HA -0.036 4.285 4.320 0.001 0.000 0.207 477 K C 1.930 178.506 176.600 -0.041 0.000 1.049 477 K CA 1.456 57.744 56.287 0.002 0.000 0.931 477 K CB -0.458 32.066 32.500 0.039 0.000 0.714 477 K HN 0.108 nan 8.250 nan 0.000 0.440 478 A N 0.018 122.811 122.820 -0.045 0.000 1.877 478 A HA -0.121 4.199 4.320 0.001 0.000 0.216 478 A C 2.329 179.856 177.584 -0.095 0.000 1.186 478 A CA 1.925 53.914 52.037 -0.080 0.000 0.620 478 A CB -0.874 18.093 19.000 -0.055 0.000 0.822 478 A HN 0.122 nan 8.150 nan 0.000 0.443 479 V N 0.224 120.140 119.914 0.004 0.000 2.407 479 V HA -0.276 3.845 4.120 0.001 0.000 0.248 479 V C 2.530 178.628 176.094 0.007 0.000 1.055 479 V CA 2.388 64.727 62.300 0.066 0.000 1.049 479 V CB -0.656 31.176 31.823 0.015 0.000 0.662 479 V HN 0.682 nan 8.190 nan 0.000 0.455 480 K N 0.222 120.602 120.400 -0.034 0.000 2.063 480 K HA -0.227 4.094 4.320 0.001 0.000 0.208 480 K C 2.031 178.581 176.600 -0.083 0.000 1.048 480 K CA 1.862 58.124 56.287 -0.042 0.000 0.928 480 K CB -0.151 32.329 32.500 -0.033 0.000 0.713 480 K HN 0.469 nan 8.250 nan 0.000 0.442 481 N N 0.216 118.813 118.700 -0.171 0.000 2.120 481 N HA -0.141 4.600 4.740 0.001 0.000 0.188 481 N C 1.663 177.002 175.510 -0.285 0.000 1.024 481 N CA 1.207 54.101 53.050 -0.260 0.000 0.852 481 N CB -0.435 37.815 38.487 -0.395 0.000 1.003 481 N HN 0.131 nan 8.380 nan 0.000 0.424 482 F N 1.519 121.329 119.950 -0.233 0.000 2.216 482 F HA -0.056 4.471 4.527 0.001 0.000 0.300 482 F C 2.476 178.135 175.800 -0.235 0.000 1.085 482 F CA 0.844 58.585 58.000 -0.430 0.000 1.326 482 F CB -1.013 37.574 39.000 -0.688 0.000 1.027 482 F HN 0.002 nan 8.300 nan 0.000 0.497 483 T N -0.805 113.766 114.554 0.029 0.000 2.867 483 T HA -0.138 4.212 4.350 0.001 0.000 0.268 483 T C 1.749 176.459 174.700 0.016 0.000 1.057 483 T CA 1.185 63.303 62.100 0.031 0.000 1.136 483 T CB -0.219 68.656 68.868 0.012 0.000 0.874 483 T HN 0.326 nan 8.240 nan 0.000 0.466 484 E N 0.413 120.607 120.200 -0.010 0.000 2.268 484 E HA -0.053 4.298 4.350 0.001 0.000 0.195 484 E C 2.123 178.739 176.600 0.026 0.000 0.995 484 E CA 0.523 56.918 56.400 -0.010 0.000 0.836 484 E CB -0.010 29.668 29.700 -0.036 0.000 0.763 484 E HN 0.303 nan 8.360 nan 0.000 0.491 485 V N -0.344 119.612 119.914 0.069 0.000 2.302 485 V HA -0.086 4.035 4.120 0.001 0.000 0.243 485 V C 0.555 176.783 176.094 0.223 0.000 1.036 485 V CA 1.338 63.733 62.300 0.158 0.000 1.020 485 V CB -0.163 31.831 31.823 0.285 0.000 0.657 485 V HN 0.252 nan 8.190 nan 0.000 0.453 486 H N -2.301 116.829 119.070 0.101 0.000 3.123 486 H HA 0.283 4.840 4.556 0.001 0.000 0.346 486 H C -2.500 172.878 175.328 0.083 0.000 1.138 486 H CA -0.959 55.141 56.048 0.088 0.000 1.273 486 H CB 2.278 32.091 29.762 0.085 0.000 1.926 486 H HN -0.184 nan 8.280 nan 0.000 0.524 487 P HA -0.162 nan 4.420 nan 0.000 0.216 487 P C 0.942 178.342 177.300 0.166 0.000 1.153 487 P CA 1.840 64.939 63.100 -0.003 0.000 0.858 487 P CB 0.268 31.908 31.700 -0.100 0.000 0.789 488 D N -1.990 118.650 120.400 0.400 0.000 2.178 488 D HA -0.212 4.429 4.640 0.001 0.000 0.201 488 D C 1.865 178.381 176.300 0.360 0.000 0.980 488 D CA 0.976 55.215 54.000 0.399 0.000 0.842 488 D CB -0.700 40.396 40.800 0.493 0.000 0.948 488 D HN 0.201 nan 8.370 nan 0.000 0.472 489 Y N 0.033 120.367 120.300 0.056 0.000 2.114 489 Y HA -0.162 4.389 4.550 0.001 0.000 0.284 489 Y C 2.363 178.211 175.900 -0.087 0.000 1.143 489 Y CA 1.193 59.137 58.100 -0.261 0.000 1.135 489 Y CB -0.203 37.899 38.460 -0.596 0.000 0.980 489 Y HN 0.125 nan 8.280 nan 0.000 0.499 490 G N -0.797 108.077 108.800 0.123 0.000 2.408 490 G HA2 -0.292 3.669 3.960 0.001 0.000 0.217 490 G HA3 -0.292 3.669 3.960 0.001 0.000 0.217 490 G C 1.757 176.696 174.900 0.066 0.000 1.150 490 G CA 1.029 46.158 45.100 0.050 0.000 0.776 490 G HN 0.519 nan 8.290 nan 0.000 0.542 491 S N -0.249 115.513 115.700 0.103 0.000 2.368 491 S HA -0.168 4.303 4.470 0.001 0.000 0.224 491 S C 2.146 176.816 174.600 0.118 0.000 1.029 491 S CA 1.512 59.763 58.200 0.085 0.000 0.988 491 S CB -0.688 62.555 63.200 0.072 0.000 0.838 491 S HN 0.395 nan 8.310 nan 0.000 0.462 492 H N 2.026 121.129 119.070 0.056 0.000 2.353 492 H HA 0.127 4.684 4.556 0.001 0.000 0.300 492 H C 1.933 177.267 175.328 0.009 0.000 1.090 492 H CA 1.763 57.839 56.048 0.047 0.000 1.327 492 H CB -0.555 29.268 29.762 0.100 0.000 1.383 492 H HN 0.481 nan 8.280 nan 0.000 0.508 493 I N 0.182 120.820 120.570 0.113 0.000 2.202 493 I HA -0.256 3.914 4.170 0.001 0.000 0.242 493 I C 2.632 178.745 176.117 -0.006 0.000 1.091 493 I CA 1.381 62.662 61.300 -0.032 0.000 1.368 493 I CB -0.258 37.620 38.000 -0.203 0.000 1.058 493 I HN 0.217 nan 8.210 nan 0.000 0.410 494 Q N 1.396 121.201 119.800 0.007 0.000 2.096 494 Q HA -0.183 4.158 4.340 0.001 0.000 0.204 494 Q C 2.153 178.155 176.000 0.003 0.000 0.982 494 Q CA 2.296 58.099 55.803 0.001 0.000 0.850 494 Q CB -0.370 28.372 28.738 0.007 0.000 0.901 494 Q HN 0.494 nan 8.270 nan 0.000 0.422 495 A N -0.058 122.775 122.820 0.022 0.000 1.908 495 A HA -0.155 4.166 4.320 0.001 0.000 0.218 495 A C 2.112 179.673 177.584 -0.039 0.000 1.181 495 A CA 1.589 53.626 52.037 -0.000 0.000 0.627 495 A CB -0.758 18.250 19.000 0.014 0.000 0.818 495 A HN 0.448 nan 8.150 nan 0.000 0.445 496 L N -0.822 120.384 121.223 -0.029 0.000 2.072 496 L HA -0.111 4.229 4.340 0.001 0.000 0.205 496 L C 2.521 179.279 176.870 -0.186 0.000 1.079 496 L CA 0.824 55.563 54.840 -0.168 0.000 0.752 496 L CB -0.518 41.503 42.059 -0.064 0.000 0.906 496 L HN 0.342 nan 8.230 nan 0.000 0.436 497 L N -0.319 120.910 121.223 0.010 0.000 2.079 497 L HA -0.253 4.088 4.340 0.001 0.000 0.210 497 L C 2.232 179.118 176.870 0.027 0.000 1.081 497 L CA 1.051 55.944 54.840 0.088 0.000 0.752 497 L CB -0.652 41.420 42.059 0.021 0.000 0.896 497 L HN 0.314 nan 8.230 nan 0.000 0.433 498 D N -0.030 120.355 120.400 -0.025 0.000 2.117 498 D HA -0.208 4.433 4.640 0.001 0.000 0.197 498 D C 2.113 178.384 176.300 -0.048 0.000 0.987 498 D CA 1.199 55.183 54.000 -0.028 0.000 0.829 498 D CB -0.035 40.746 40.800 -0.033 0.000 0.961 498 D HN 0.234 nan 8.370 nan 0.000 0.460 499 K N -0.350 119.975 120.400 -0.124 0.000 2.001 499 K HA -0.158 4.163 4.320 0.001 0.000 0.208 499 K C 2.185 178.718 176.600 -0.110 0.000 1.048 499 K CA 0.923 57.111 56.287 -0.165 0.000 0.932 499 K CB -0.156 32.172 32.500 -0.287 0.000 0.715 499 K HN 0.082 nan 8.250 nan 0.000 0.437 500 Y N 1.184 121.480 120.300 -0.006 0.000 2.207 500 Y HA -0.139 4.411 4.550 0.001 0.000 0.287 500 Y C 1.070 176.962 175.900 -0.012 0.000 1.156 500 Y CA 0.962 59.056 58.100 -0.009 0.000 1.182 500 Y CB -0.825 37.624 38.460 -0.017 0.000 0.979 500 Y HN 0.198 nan 8.280 nan 0.000 0.521 501 N N 0.000 118.778 118.700 0.130 0.000 1.763 501 N HA 0.000 4.741 4.740 0.001 0.000 0.220 501 N CA 0.000 53.091 53.050 0.069 0.000 0.885 501 N CB 0.000 38.513 38.487 0.043 0.000 1.341 501 N HN 0.000 nan 8.380 nan 0.000 0.667