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 2cdc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKAIIVKPPN AGVQVKDVDE KKLDSYGKIK IRTIYNGICG ADREIVNGKL DATA SEQUENCE XXXXXXXGKD FLVLGHEAIG VVEESYHGFS QGDLVMPVNR RGCGICRNCL DATA SEQUENCE VGRPDFCETG EFGEAGIHKM DGFMREWWYD DPKYLVKIPK SIEDIGILAQ DATA SEQUENCE PLADIEKSIE EILEVQKRVP VWTcDDGTLN cRKVLVVGTG PIGVLFTLLF DATA SEQUENCE RTYGLEVWMA NRREPTEVEQ TVIEETKTNY YNSSNGYDKL KDSVGKFDVI DATA SEQUENCE IDATGADVNI LGNVIPLLGR NGVLGLFGFS TSGSVPLDYK TLQEIVHTNK DATA SEQUENCE TIIGLVNGQK PHFQQAVVHL ASWKTLYPKA AKMLITKTVS INDEKELLKV DATA SEQUENCE LREKEHGEIK IRILWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.478 32.600 -0.203 0.000 1.302 2 K N 2.831 123.283 120.400 0.087 0.000 2.412 2 K HA 0.650 4.970 4.320 0.000 0.000 0.281 2 K C -1.100 175.642 176.600 0.236 0.000 1.027 2 K CA 0.542 56.923 56.287 0.157 0.000 0.989 2 K CB 0.699 33.335 32.500 0.227 0.000 0.935 2 K HN 0.645 nan 8.250 nan 0.000 0.475 3 A N 4.727 127.642 122.820 0.157 0.000 2.594 3 A HA 0.517 4.837 4.320 0.000 0.000 0.295 3 A C -1.158 176.492 177.584 0.109 0.000 1.071 3 A CA -0.901 51.245 52.037 0.181 0.000 0.685 3 A CB 0.935 19.977 19.000 0.070 0.000 1.285 3 A HN 0.695 nan 8.150 nan 0.000 0.405 4 I N 2.780 123.438 120.570 0.147 0.000 2.321 4 I HA 0.449 4.619 4.170 0.000 0.000 0.291 4 I C -0.250 175.902 176.117 0.059 0.000 0.998 4 I CA -0.324 61.024 61.300 0.079 0.000 1.227 4 I CB 0.850 38.916 38.000 0.109 0.000 1.368 4 I HN 0.643 nan 8.210 nan 0.000 0.466 5 I N 5.600 126.177 120.570 0.012 0.000 2.689 5 I HA 0.847 5.017 4.170 0.000 0.000 0.299 5 I C -0.684 175.462 176.117 0.047 0.000 1.059 5 I CA -0.838 60.486 61.300 0.039 0.000 1.055 5 I CB 2.214 40.158 38.000 -0.093 0.000 1.243 5 I HN 0.353 nan 8.210 nan 0.000 0.425 6 V N 1.946 121.921 119.914 0.102 0.000 3.102 6 V HA 0.635 4.755 4.120 0.000 0.000 0.312 6 V C -0.549 175.610 176.094 0.108 0.000 1.135 6 V CA -0.910 61.437 62.300 0.078 0.000 1.022 6 V CB 1.951 33.809 31.823 0.059 0.000 1.056 6 V HN 0.861 nan 8.190 nan 0.000 0.436 7 K N 2.298 122.742 120.400 0.074 0.000 2.954 7 K HA 0.414 4.735 4.320 0.000 0.000 0.171 7 K C -2.838 173.786 176.600 0.040 0.000 1.079 7 K CA -1.448 54.882 56.287 0.072 0.000 0.908 7 K CB 1.281 33.823 32.500 0.070 0.000 1.142 7 K HN 0.599 nan 8.250 nan 0.000 0.613 8 P HA 0.086 nan 4.420 nan 0.000 0.269 8 P C -2.144 175.162 177.300 0.010 0.000 1.209 8 P CA -0.908 62.202 63.100 0.017 0.000 0.776 8 P CB 0.570 32.279 31.700 0.015 0.000 0.876 9 P HA 0.056 nan 4.420 nan 0.000 0.249 9 P C -0.005 177.294 177.300 -0.001 0.000 1.229 9 P CA 0.410 63.507 63.100 -0.005 0.000 0.788 9 P CB 0.035 31.727 31.700 -0.013 0.000 1.072 10 N N 1.057 119.760 118.700 0.006 0.000 2.492 10 N HA 0.222 4.962 4.740 0.000 0.000 0.260 10 N C 0.349 175.865 175.510 0.010 0.000 1.215 10 N CA -0.012 53.042 53.050 0.008 0.000 0.923 10 N CB 0.883 39.377 38.487 0.012 0.000 1.092 10 N HN 0.018 nan 8.380 nan 0.000 0.448 11 A N 0.949 123.773 122.820 0.007 0.000 2.386 11 A HA 0.625 4.946 4.320 0.000 0.000 0.248 11 A C 0.891 178.481 177.584 0.010 0.000 1.082 11 A CA 0.457 52.499 52.037 0.009 0.000 0.789 11 A CB 0.009 19.014 19.000 0.007 0.000 1.025 11 A HN 0.891 nan 8.150 nan 0.000 0.490 12 G N -1.673 107.135 108.800 0.012 0.000 2.335 12 G HA2 0.496 4.457 3.960 0.000 0.000 0.592 12 G HA3 0.496 4.457 3.960 0.000 0.000 0.592 12 G C -1.257 173.650 174.900 0.012 0.000 1.442 12 G CA -0.056 45.049 45.100 0.009 0.000 0.976 12 G HN 2.103 nan 8.290 nan 0.000 0.652 13 V N 0.963 120.880 119.914 0.005 0.000 2.891 13 V HA 0.831 4.951 4.120 0.000 0.000 0.304 13 V C -0.903 175.183 176.094 -0.013 0.000 1.171 13 V CA -0.530 61.772 62.300 0.004 0.000 0.943 13 V CB 2.029 33.859 31.823 0.012 0.000 1.037 13 V HN 1.062 nan 8.190 nan 0.000 0.427 14 Q N 4.089 123.874 119.800 -0.026 0.000 2.375 14 Q HA 0.727 5.067 4.340 0.000 0.000 0.271 14 Q C -1.544 174.427 176.000 -0.049 0.000 1.074 14 Q CA -0.865 54.910 55.803 -0.046 0.000 0.808 14 Q CB 3.013 31.706 28.738 -0.075 0.000 1.327 14 Q HN 0.594 nan 8.270 nan 0.000 0.441 15 V N 2.692 122.576 119.914 -0.050 0.000 2.313 15 V HA 0.517 4.637 4.120 0.000 0.000 0.278 15 V C -0.276 175.782 176.094 -0.060 0.000 1.017 15 V CA -0.419 61.850 62.300 -0.052 0.000 0.823 15 V CB 0.331 32.114 31.823 -0.066 0.000 1.010 15 V HN 0.775 nan 8.190 nan 0.000 0.443 16 K N 1.854 122.217 120.400 -0.062 0.000 2.556 16 K HA 0.593 4.914 4.320 0.000 0.000 0.289 16 K C -1.555 175.009 176.600 -0.059 0.000 1.040 16 K CA -1.013 55.233 56.287 -0.068 0.000 0.894 16 K CB 1.999 34.442 32.500 -0.095 0.000 1.547 16 K HN 0.367 nan 8.250 nan 0.000 0.417 17 D N 1.231 121.598 120.400 -0.054 0.000 2.277 17 D HA 0.342 4.982 4.640 0.000 0.000 0.249 17 D C -0.504 175.752 176.300 -0.073 0.000 1.134 17 D CA -0.467 53.510 54.000 -0.038 0.000 0.863 17 D CB 1.328 42.120 40.800 -0.014 0.000 1.143 17 D HN 0.574 nan 8.370 nan 0.000 0.458 18 V N 1.134 121.006 119.914 -0.070 0.000 3.046 18 V HA 0.504 4.624 4.120 0.000 0.000 0.316 18 V C -0.171 175.925 176.094 0.003 0.000 1.104 18 V CA -1.099 61.157 62.300 -0.074 0.000 1.006 18 V CB 1.775 33.518 31.823 -0.133 0.000 1.058 18 V HN 0.457 nan 8.190 nan 0.000 0.440 19 D N 1.854 122.287 120.400 0.055 0.000 2.342 19 D HA 0.084 4.724 4.640 0.000 0.000 0.260 19 D C 1.404 177.736 176.300 0.054 0.000 1.278 19 D CA 0.593 54.629 54.000 0.061 0.000 0.910 19 D CB 1.114 41.961 40.800 0.077 0.000 1.079 19 D HN 0.889 nan 8.370 nan 0.000 0.496 20 E N 2.920 123.127 120.200 0.012 0.000 2.219 20 E HA -0.277 4.073 4.350 0.000 0.000 0.198 20 E C 0.972 177.576 176.600 0.008 0.000 0.998 20 E CA 1.143 57.515 56.400 -0.046 0.000 0.818 20 E CB -0.046 29.623 29.700 -0.053 0.000 0.741 20 E HN 0.379 nan 8.360 nan 0.000 0.477 21 K N 1.007 121.433 120.400 0.043 0.000 2.288 21 K HA -0.057 4.263 4.320 0.000 0.000 0.201 21 K C 1.817 178.423 176.600 0.010 0.000 1.048 21 K CA 1.363 57.674 56.287 0.041 0.000 0.956 21 K CB 0.053 32.580 32.500 0.044 0.000 0.746 21 K HN 0.248 nan 8.250 nan 0.000 0.461 22 K N 0.722 121.127 120.400 0.009 0.000 2.397 22 K HA 0.158 4.479 4.320 0.000 0.000 0.202 22 K C -0.212 176.340 176.600 -0.080 0.000 1.022 22 K CA -0.070 56.198 56.287 -0.032 0.000 1.141 22 K CB 0.166 32.652 32.500 -0.023 0.000 0.857 22 K HN 0.009 nan 8.250 nan 0.000 0.514 23 L N 1.966 123.156 121.223 -0.056 0.000 2.357 23 L HA 0.244 4.584 4.340 0.000 0.000 0.273 23 L C -0.234 176.560 176.870 -0.127 0.000 1.080 23 L CA -0.899 53.887 54.840 -0.091 0.000 0.803 23 L CB 0.627 42.651 42.059 -0.060 0.000 1.174 23 L HN 0.014 nan 8.230 nan 0.000 0.443 24 D N 1.247 121.538 120.400 -0.181 0.000 2.417 24 D HA 0.107 4.748 4.640 0.000 0.000 0.250 24 D C -0.007 175.972 176.300 -0.534 0.000 1.166 24 D CA 0.305 54.122 54.000 -0.306 0.000 0.881 24 D CB 1.329 41.980 40.800 -0.248 0.000 1.164 24 D HN 0.410 nan 8.370 nan 0.000 0.467 25 S N 2.190 117.608 115.700 -0.470 0.000 2.549 25 S HA 0.410 4.880 4.470 0.000 0.000 0.297 25 S C -0.254 174.059 174.600 -0.479 0.000 1.115 25 S CA -0.587 57.391 58.200 -0.371 0.000 1.059 25 S CB 0.591 63.728 63.200 -0.104 0.000 1.046 25 S HN 0.437 nan 8.310 nan 0.000 0.506 26 Y N 2.370 122.808 120.300 0.230 0.000 2.471 26 Y HA 0.484 5.035 4.550 0.000 0.000 0.249 26 Y C 1.246 177.248 175.900 0.169 0.000 1.116 26 Y CA -0.187 58.027 58.100 0.190 0.000 1.240 26 Y CB 1.077 39.676 38.460 0.233 0.000 1.251 26 Y HN 0.893 nan 8.280 nan 0.000 0.527 27 G N 0.013 108.952 108.800 0.230 0.000 2.348 27 G HA2 0.160 4.120 3.960 0.000 0.000 0.296 27 G HA3 0.160 4.120 3.960 0.000 0.000 0.296 27 G C -0.478 174.440 174.900 0.029 0.000 1.258 27 G CA -0.771 44.395 45.100 0.111 0.000 0.868 27 G HN -0.086 nan 8.290 nan 0.000 0.488 28 K N -0.724 119.603 120.400 -0.122 0.000 2.356 28 K HA 0.316 4.636 4.320 0.000 0.000 0.195 28 K C 0.565 177.055 176.600 -0.184 0.000 1.037 28 K CA 0.325 56.465 56.287 -0.245 0.000 1.014 28 K CB 0.286 32.455 32.500 -0.553 0.000 0.815 28 K HN 0.314 nan 8.250 nan 0.000 0.507 29 I N 2.383 122.816 120.570 -0.228 0.000 2.312 29 I HA 0.061 4.231 4.170 0.000 0.000 0.291 29 I C 0.017 175.892 176.117 -0.403 0.000 1.031 29 I CA -0.501 60.617 61.300 -0.303 0.000 1.293 29 I CB 0.862 38.654 38.000 -0.348 0.000 1.403 29 I HN -0.057 nan 8.210 nan 0.000 0.484 30 K N 7.687 127.740 120.400 -0.578 0.000 2.312 30 K HA 0.495 4.815 4.320 0.000 0.000 0.287 30 K C -0.976 175.217 176.600 -0.678 0.000 1.062 30 K CA -0.266 55.452 56.287 -0.949 0.000 0.934 30 K CB 0.599 32.481 32.500 -1.030 0.000 1.027 30 K HN 0.528 nan 8.250 nan 0.000 0.478 31 I N 4.567 124.677 120.570 -0.766 0.000 2.418 31 I HA 0.296 4.466 4.170 0.000 0.000 0.287 31 I C -0.192 175.612 176.117 -0.522 0.000 1.008 31 I CA -0.751 60.089 61.300 -0.766 0.000 1.104 31 I CB 1.820 39.025 38.000 -1.325 0.000 1.264 31 I HN 0.498 nan 8.210 nan 0.000 0.438 32 R N 4.660 124.981 120.500 -0.298 0.000 2.202 32 R HA 0.382 4.723 4.340 0.000 0.000 0.334 32 R C -0.577 175.667 176.300 -0.094 0.000 1.036 32 R CA -0.368 55.669 56.100 -0.105 0.000 0.878 32 R CB 0.869 31.129 30.300 -0.066 0.000 1.067 32 R HN 0.604 nan 8.270 nan 0.000 0.457 33 T N 5.675 120.190 114.554 -0.066 0.000 2.902 33 T HA 0.064 4.414 4.350 0.000 0.000 0.301 33 T C 1.357 175.996 174.700 -0.101 0.000 1.012 33 T CA 0.232 62.272 62.100 -0.101 0.000 1.151 33 T CB 0.635 69.212 68.868 -0.485 0.000 0.946 33 T HN 0.586 nan 8.240 nan 0.000 0.542 34 I N 0.958 121.514 120.570 -0.022 0.000 3.136 34 I HA 0.221 4.391 4.170 0.000 0.000 0.262 34 I C -0.195 175.865 176.117 -0.096 0.000 1.132 34 I CA 0.120 61.366 61.300 -0.090 0.000 1.450 34 I CB 0.420 38.308 38.000 -0.186 0.000 1.315 34 I HN 0.555 nan 8.210 nan 0.000 0.460 35 Y N 0.872 121.306 120.300 0.223 0.000 2.462 35 Y HA 0.419 4.969 4.550 0.000 0.000 0.346 35 Y C -0.254 175.789 175.900 0.239 0.000 0.976 35 Y CA -1.132 57.120 58.100 0.253 0.000 1.044 35 Y CB 1.446 40.005 38.460 0.164 0.000 1.230 35 Y HN -0.055 nan 8.280 nan 0.000 0.455 36 N N 0.392 119.375 118.700 0.471 0.000 2.432 36 N HA 0.547 5.287 4.740 0.000 0.000 0.292 36 N C -0.562 175.069 175.510 0.201 0.000 1.193 36 N CA -0.570 52.660 53.050 0.299 0.000 0.878 36 N CB 2.166 40.842 38.487 0.315 0.000 1.252 36 N HN 0.845 nan 8.380 nan 0.000 0.520 37 G N -0.011 108.848 108.800 0.098 0.000 2.432 37 G HA2 0.695 4.655 3.960 0.000 0.000 0.331 37 G HA3 0.695 4.655 3.960 0.000 0.000 0.331 37 G C -0.505 174.395 174.900 0.000 0.000 1.170 37 G CA -0.491 44.633 45.100 0.040 0.000 0.943 37 G HN 0.430 nan 8.290 nan 0.000 0.483 38 I N 0.396 120.978 120.570 0.020 0.000 2.441 38 I HA 0.477 4.648 4.170 0.000 0.000 0.295 38 I C 0.464 176.612 176.117 0.052 0.000 0.994 38 I CA -0.721 60.595 61.300 0.028 0.000 1.144 38 I CB 1.712 39.739 38.000 0.046 0.000 1.314 38 I HN 0.741 nan 8.210 nan 0.000 0.445 39 C N 1.688 121.045 119.300 0.095 0.000 3.307 39 C HA 0.694 5.154 4.460 0.000 0.000 0.350 39 C C 1.708 176.785 174.990 0.145 0.000 1.549 39 C CA -0.020 59.079 59.018 0.135 0.000 1.396 39 C CB 0.853 28.709 27.740 0.194 0.000 1.970 39 C HN 0.927 nan 8.230 nan 0.000 0.441 40 G N 0.416 109.301 108.800 0.142 0.000 2.475 40 G HA2 0.010 3.970 3.960 0.000 0.000 0.220 40 G HA3 0.010 3.970 3.960 0.000 0.000 0.220 40 G C 1.596 176.568 174.900 0.119 0.000 1.125 40 G CA 1.652 46.827 45.100 0.125 0.000 0.755 40 G HN 1.566 nan 8.290 nan 0.000 0.565 41 A N 0.907 123.813 122.820 0.143 0.000 1.933 41 A HA -0.042 4.278 4.320 0.000 0.000 0.218 41 A C 2.099 179.749 177.584 0.110 0.000 1.175 41 A CA 1.961 54.055 52.037 0.094 0.000 0.628 41 A CB -0.322 18.698 19.000 0.034 0.000 0.814 41 A HN 0.312 nan 8.150 nan 0.000 0.444 42 D N -0.366 120.141 120.400 0.178 0.000 2.097 42 D HA -0.138 4.502 4.640 0.000 0.000 0.195 42 D C 2.132 178.483 176.300 0.086 0.000 0.989 42 D CA 1.289 55.372 54.000 0.138 0.000 0.827 42 D CB -0.274 40.607 40.800 0.135 0.000 0.966 42 D HN 0.204 nan 8.370 nan 0.000 0.456 43 R N 1.054 121.603 120.500 0.081 0.000 2.103 43 R HA -0.099 4.242 4.340 0.000 0.000 0.242 43 R C 2.176 178.503 176.300 0.045 0.000 1.142 43 R CA 0.903 57.038 56.100 0.059 0.000 0.960 43 R CB -0.349 29.987 30.300 0.060 0.000 0.858 43 R HN 0.242 nan 8.270 nan 0.000 0.439 44 E N 0.156 120.381 120.200 0.043 0.000 2.058 44 E HA -0.175 4.175 4.350 0.000 0.000 0.194 44 E C 2.087 178.695 176.600 0.012 0.000 0.997 44 E CA 1.445 57.857 56.400 0.021 0.000 0.801 44 E CB -0.226 29.476 29.700 0.004 0.000 0.746 44 E HN 0.376 nan 8.360 nan 0.000 0.450 45 I N 0.634 121.215 120.570 0.019 0.000 2.252 45 I HA -0.208 3.962 4.170 0.000 0.000 0.245 45 I C 2.505 178.635 176.117 0.022 0.000 1.102 45 I CA 0.602 61.912 61.300 0.016 0.000 1.385 45 I CB -0.400 37.615 38.000 0.025 0.000 1.064 45 I HN -0.110 nan 8.210 nan 0.000 0.414 46 V N 1.228 121.161 119.914 0.031 0.000 2.469 46 V HA -0.245 3.876 4.120 0.000 0.000 0.251 46 V C 1.673 177.779 176.094 0.020 0.000 1.064 46 V CA 1.783 64.100 62.300 0.027 0.000 1.066 46 V CB -0.728 31.114 31.823 0.032 0.000 0.667 46 V HN 0.502 nan 8.190 nan 0.000 0.461 47 N N -0.190 118.521 118.700 0.019 0.000 2.268 47 N HA 0.125 4.865 4.740 0.000 0.000 0.204 47 N C 1.451 176.966 175.510 0.008 0.000 1.124 47 N CA 0.881 53.940 53.050 0.014 0.000 0.838 47 N CB 0.954 39.451 38.487 0.017 0.000 0.994 47 N HN 0.568 nan 8.380 nan 0.000 0.489 48 G N 1.671 110.475 108.800 0.006 0.000 2.179 48 G HA2 -0.275 3.685 3.960 0.000 0.000 0.257 48 G HA3 -0.275 3.685 3.960 0.000 0.000 0.257 48 G C 0.970 175.865 174.900 -0.009 0.000 1.010 48 G CA 0.201 45.300 45.100 -0.001 0.000 0.736 48 G HN 0.174 nan 8.290 nan 0.000 0.513 49 K N -0.571 119.822 120.400 -0.011 0.000 2.444 49 K HA 0.377 4.697 4.320 0.000 0.000 0.193 49 K C 1.440 178.017 176.600 -0.039 0.000 1.024 49 K CA 0.168 56.444 56.287 -0.019 0.000 1.077 49 K CB 0.058 32.553 32.500 -0.009 0.000 0.833 49 K HN 0.550 nan 8.250 nan 0.000 0.517 59 K N 0.807 121.130 120.400 -0.128 0.000 2.183 59 K HA 0.382 4.702 4.320 0.000 0.000 0.274 59 K C -0.251 176.261 176.600 -0.146 0.000 1.009 59 K CA -0.549 55.609 56.287 -0.214 0.000 0.888 59 K CB 1.917 34.234 32.500 -0.305 0.000 1.078 59 K HN 0.001 nan 8.250 nan 0.000 0.459 60 D N 2.527 122.868 120.400 -0.099 0.000 2.349 60 D HA 0.080 4.720 4.640 0.000 0.000 0.214 60 D C -0.622 175.775 176.300 0.161 0.000 1.063 60 D CA 0.262 54.295 54.000 0.054 0.000 0.847 60 D CB 0.282 41.162 40.800 0.132 0.000 0.933 60 D HN 0.388 nan 8.370 nan 0.000 0.513 61 F N -1.479 118.459 119.950 -0.021 0.000 2.745 61 F HA 0.598 5.126 4.527 0.000 0.000 0.316 61 F C -1.954 173.828 175.800 -0.029 0.000 1.155 61 F CA -1.617 56.370 58.000 -0.021 0.000 0.937 61 F CB 0.913 39.902 39.000 -0.019 0.000 1.361 61 F HN -0.255 nan 8.300 nan 0.000 0.472 62 L N 2.025 123.350 121.223 0.170 0.000 2.410 62 L HA 0.747 5.087 4.340 0.000 0.000 0.270 62 L C -1.244 175.738 176.870 0.188 0.000 0.983 62 L CA -0.805 54.064 54.840 0.048 0.000 0.822 62 L CB 2.140 44.200 42.059 0.003 0.000 1.285 62 L HN 0.667 nan 8.230 nan 0.000 0.409 63 V N 5.259 125.250 119.914 0.128 0.000 2.529 63 V HA 0.067 4.188 4.120 0.000 0.000 0.292 63 V C 0.526 176.626 176.094 0.010 0.000 1.028 63 V CA -0.125 62.232 62.300 0.094 0.000 1.074 63 V CB 0.770 32.610 31.823 0.029 0.000 0.958 63 V HN 0.654 nan 8.190 nan 0.000 0.481 64 L N 4.697 125.945 121.223 0.042 0.000 2.453 64 L HA 0.777 5.117 4.340 0.000 0.000 0.261 64 L C 0.573 177.450 176.870 0.012 0.000 1.179 64 L CA 1.374 56.236 54.840 0.037 0.000 0.813 64 L CB 0.902 43.001 42.059 0.066 0.000 1.110 64 L HN 1.045 nan 8.230 nan 0.000 0.466 65 G N 2.477 111.302 108.800 0.042 0.000 3.233 65 G HA2 -0.033 3.927 3.960 0.000 0.000 0.686 65 G HA3 -0.033 3.927 3.960 0.000 0.000 0.686 65 G C -0.286 174.631 174.900 0.028 0.000 1.153 65 G CA -0.019 45.098 45.100 0.028 0.000 0.853 65 G HN 1.325 nan 8.290 nan 0.000 0.582 66 H N -0.031 119.106 119.070 0.112 0.000 3.233 66 H HA 0.302 4.858 4.556 0.000 0.000 0.263 66 H C 0.015 175.529 175.328 0.311 0.000 1.168 66 H CA 0.412 56.587 56.048 0.211 0.000 1.159 66 H CB 1.059 30.895 29.762 0.123 0.000 1.593 66 H HN 0.581 nan 8.280 nan 0.000 0.580 67 E N 1.627 121.767 120.200 -0.101 0.000 2.129 67 E HA 0.693 5.043 4.350 0.000 0.000 0.268 67 E C -1.009 175.638 176.600 0.077 0.000 0.900 67 E CA -0.830 55.575 56.400 0.008 0.000 0.755 67 E CB 2.204 31.851 29.700 -0.088 0.000 1.117 67 E HN 0.431 nan 8.360 nan 0.000 0.410 68 A N 3.890 126.761 122.820 0.085 0.000 2.520 68 A HA 0.629 4.949 4.320 0.000 0.000 0.298 68 A C -1.103 176.573 177.584 0.153 0.000 1.051 68 A CA -0.629 51.463 52.037 0.091 0.000 0.690 68 A CB 1.084 20.033 19.000 -0.086 0.000 1.281 68 A HN 0.585 nan 8.150 nan 0.000 0.402 69 I N 1.910 122.613 120.570 0.221 0.000 2.406 69 I HA 0.621 4.792 4.170 0.000 0.000 0.290 69 I C 0.620 176.856 176.117 0.198 0.000 0.999 69 I CA -0.435 60.997 61.300 0.220 0.000 1.124 69 I CB 2.169 40.323 38.000 0.257 0.000 1.289 69 I HN 0.801 nan 8.210 nan 0.000 0.441 70 G N 4.305 113.191 108.800 0.143 0.000 2.730 70 G HA2 0.610 4.570 3.960 0.000 0.000 0.289 70 G HA3 0.610 4.570 3.960 0.000 0.000 0.289 70 G C -1.707 173.160 174.900 -0.055 0.000 1.341 70 G CA -0.558 44.552 45.100 0.016 0.000 0.932 70 G HN 0.342 nan 8.290 nan 0.000 0.481 71 V N 0.356 120.208 119.914 -0.103 0.000 2.483 71 V HA 0.532 4.652 4.120 0.000 0.000 0.295 71 V C -0.068 175.931 176.094 -0.158 0.000 1.035 71 V CA -0.636 61.610 62.300 -0.090 0.000 0.896 71 V CB 1.630 33.419 31.823 -0.056 0.000 0.986 71 V HN 0.543 nan 8.190 nan 0.000 0.447 72 V N 7.449 127.291 119.914 -0.119 0.000 2.485 72 V HA 0.139 4.259 4.120 0.000 0.000 0.287 72 V C 1.312 177.330 176.094 -0.127 0.000 1.022 72 V CA 0.356 62.571 62.300 -0.142 0.000 1.067 72 V CB 0.740 32.541 31.823 -0.037 0.000 0.967 72 V HN 1.024 nan 8.190 nan 0.000 0.479 73 E N 2.938 123.022 120.200 -0.193 0.000 2.158 73 E HA 0.009 4.359 4.350 0.000 0.000 0.191 73 E C 0.203 176.731 176.600 -0.120 0.000 0.982 73 E CA 0.637 56.931 56.400 -0.176 0.000 0.823 73 E CB 0.441 29.981 29.700 -0.267 0.000 0.766 73 E HN 0.669 nan 8.360 nan 0.000 0.468 74 E N 0.442 120.582 120.200 -0.100 0.000 2.331 74 E HA 0.253 4.603 4.350 0.000 0.000 0.275 74 E C -1.112 175.508 176.600 0.033 0.000 0.895 74 E CA -0.378 56.001 56.400 -0.035 0.000 0.753 74 E CB 2.160 31.838 29.700 -0.037 0.000 1.216 74 E HN -0.153 nan 8.360 nan 0.000 0.434 75 S N 1.695 117.429 115.700 0.058 0.000 2.546 75 S HA 0.063 4.533 4.470 0.000 0.000 0.290 75 S C -0.480 174.240 174.600 0.199 0.000 1.290 75 S CA 0.244 58.509 58.200 0.108 0.000 1.069 75 S CB -0.151 63.084 63.200 0.058 0.000 0.846 75 S HN 0.418 nan 8.310 nan 0.000 0.495 76 Y N 3.188 123.561 120.300 0.121 0.000 2.315 76 Y HA 0.361 4.912 4.550 0.000 0.000 0.324 76 Y C 0.271 176.363 175.900 0.320 0.000 1.062 76 Y CA -0.368 57.845 58.100 0.189 0.000 1.159 76 Y CB 0.315 38.868 38.460 0.155 0.000 1.145 76 Y HN 0.962 nan 8.280 nan 0.000 0.442 77 H N 1.993 120.833 119.070 -0.383 0.000 1.452 77 H HA -0.297 4.259 4.556 0.000 0.000 0.090 77 H C 1.618 176.889 175.328 -0.096 0.000 0.740 77 H CA 2.332 58.203 56.048 -0.296 0.000 1.901 77 H CB -1.256 28.268 29.762 -0.397 0.000 2.257 77 H HN 0.815 nan 8.280 nan 0.000 0.961 78 G N 0.044 108.902 108.800 0.096 0.000 2.744 78 G HA2 0.177 4.137 3.960 0.000 0.000 0.211 78 G HA3 0.177 4.137 3.960 0.000 0.000 0.211 78 G C -0.208 174.520 174.900 -0.286 0.000 1.143 78 G CA 0.385 45.400 45.100 -0.143 0.000 0.788 78 G HN 0.173 nan 8.290 nan 0.000 0.534 79 F N 1.218 121.199 119.950 0.051 0.000 2.420 79 F HA 0.512 5.040 4.527 0.001 0.000 0.342 79 F C 0.426 176.245 175.800 0.032 0.000 1.113 79 F CA -0.724 57.303 58.000 0.044 0.000 1.059 79 F CB 2.011 41.050 39.000 0.065 0.000 1.128 79 F HN -0.203 nan 8.300 nan 0.000 0.475 80 S N 1.816 117.602 115.700 0.143 0.000 2.565 80 S HA 0.233 4.703 4.470 0.000 0.000 0.290 80 S C -0.530 174.114 174.600 0.075 0.000 1.150 80 S CA -0.936 57.312 58.200 0.080 0.000 1.058 80 S CB 1.465 64.680 63.200 0.026 0.000 1.032 80 S HN 0.662 nan 8.310 nan 0.000 0.510 81 Q N 0.584 120.409 119.800 0.042 0.000 2.308 81 Q HA 0.225 4.565 4.340 0.000 0.000 0.313 81 Q C 1.114 177.118 176.000 0.007 0.000 1.075 81 Q CA 1.303 57.112 55.803 0.010 0.000 0.995 81 Q CB -0.370 28.366 28.738 -0.004 0.000 1.107 81 Q HN 1.107 nan 8.270 nan 0.000 0.380 82 G N 3.499 112.297 108.800 -0.003 0.000 2.213 82 G HA2 -0.198 3.762 3.960 0.000 0.000 0.226 82 G HA3 -0.198 3.762 3.960 0.000 0.000 0.226 82 G C -0.475 174.436 174.900 0.017 0.000 0.992 82 G CA -0.013 45.087 45.100 -0.000 0.000 0.632 82 G HN 0.703 nan 8.290 nan 0.000 0.511 83 D N 0.850 121.274 120.400 0.040 0.000 2.414 83 D HA 0.459 5.099 4.640 0.000 0.000 0.242 83 D C 1.058 177.395 176.300 0.062 0.000 1.129 83 D CA 0.120 54.161 54.000 0.069 0.000 0.885 83 D CB 0.848 41.728 40.800 0.134 0.000 1.198 83 D HN 0.336 nan 8.370 nan 0.000 0.437 84 L N 1.839 123.104 121.223 0.070 0.000 2.326 84 L HA 0.453 4.793 4.340 0.000 0.000 0.278 84 L C 0.207 177.137 176.870 0.099 0.000 1.092 84 L CA -0.722 54.160 54.840 0.071 0.000 0.810 84 L CB 1.079 43.188 42.059 0.083 0.000 1.153 84 L HN 0.163 nan 8.230 nan 0.000 0.439 85 V N 1.485 121.445 119.914 0.077 0.000 3.078 85 V HA 0.677 4.797 4.120 0.000 0.000 0.311 85 V C -0.714 175.443 176.094 0.104 0.000 1.138 85 V CA -0.875 61.479 62.300 0.091 0.000 1.007 85 V CB 2.121 33.950 31.823 0.010 0.000 1.045 85 V HN 0.858 nan 8.190 nan 0.000 0.432 86 M N 4.502 124.173 119.600 0.118 0.000 2.259 86 M HA 0.680 5.160 4.480 0.000 0.000 0.304 86 M C -3.025 173.304 176.300 0.047 0.000 1.019 86 M CA -1.880 53.496 55.300 0.128 0.000 0.922 86 M CB 2.935 35.662 32.600 0.210 0.000 1.600 86 M HN 0.631 nan 8.290 nan 0.000 0.433 87 P HA 0.171 nan 4.420 nan 0.000 0.280 87 P C -0.817 176.371 177.300 -0.186 0.000 1.244 87 P CA -0.300 62.699 63.100 -0.169 0.000 0.784 87 P CB 1.168 32.497 31.700 -0.618 0.000 0.913 88 V N 4.655 124.404 119.914 -0.276 0.000 2.572 88 V HA -0.026 4.094 4.120 0.000 0.000 0.291 88 V C 2.052 178.121 176.094 -0.041 0.000 1.039 88 V CA 0.107 62.162 62.300 -0.407 0.000 1.055 88 V CB 0.041 31.639 31.823 -0.375 0.000 0.969 88 V HN 0.686 nan 8.190 nan 0.000 0.482 89 N N 5.165 123.960 118.700 0.160 0.000 2.336 89 N HA -0.067 4.673 4.740 0.000 0.000 0.177 89 N C 0.997 176.540 175.510 0.055 0.000 1.018 89 N CA 0.246 53.424 53.050 0.214 0.000 0.878 89 N CB 0.268 38.961 38.487 0.344 0.000 0.997 89 N HN 0.611 nan 8.380 nan 0.000 0.433 90 R N 0.896 121.424 120.500 0.046 0.000 2.254 90 R HA 0.280 4.620 4.340 0.000 0.000 0.318 90 R C -0.662 175.605 176.300 -0.055 0.000 1.031 90 R CA -0.369 55.724 56.100 -0.011 0.000 0.905 90 R CB 0.797 31.046 30.300 -0.084 0.000 1.050 90 R HN 0.126 nan 8.270 nan 0.000 0.456 91 R N 2.189 122.651 120.500 -0.064 0.000 2.807 91 R HA 0.367 4.707 4.340 0.000 0.000 0.276 91 R C -0.079 176.250 176.300 0.049 0.000 0.979 91 R CA -0.930 55.103 56.100 -0.112 0.000 0.928 91 R CB 2.010 32.060 30.300 -0.416 0.000 1.191 91 R HN 0.767 nan 8.270 nan 0.000 0.471 92 G N -0.218 108.640 108.800 0.097 0.000 2.634 92 G HA2 0.145 4.105 3.960 0.000 0.000 0.255 92 G HA3 0.145 4.105 3.960 0.000 0.000 0.255 92 G C 0.928 175.913 174.900 0.140 0.000 1.205 92 G CA -0.532 44.657 45.100 0.148 0.000 0.884 92 G HN 0.882 nan 8.290 nan 0.000 0.549 93 C N -1.584 117.806 119.300 0.150 0.000 2.594 93 C HA 0.496 4.956 4.460 0.000 0.000 0.265 93 C C 2.155 177.192 174.990 0.078 0.000 1.351 93 C CA 0.304 59.386 59.018 0.107 0.000 1.744 93 C CB -0.847 26.962 27.740 0.114 0.000 1.890 93 C HN 1.908 nan 8.230 nan 0.000 0.551 94 G N 1.530 110.382 108.800 0.087 0.000 2.184 94 G HA2 -0.294 3.666 3.960 0.000 0.000 0.264 94 G HA3 -0.294 3.666 3.960 0.000 0.000 0.264 94 G C 0.490 175.426 174.900 0.059 0.000 0.975 94 G CA 1.003 46.146 45.100 0.072 0.000 0.642 94 G HN 0.690 nan 8.290 nan 0.000 0.536 95 I N -0.300 120.306 120.570 0.061 0.000 3.971 95 I HA 0.197 4.367 4.170 0.000 0.000 0.303 95 I C 1.904 178.053 176.117 0.054 0.000 1.233 95 I CA 0.306 61.636 61.300 0.050 0.000 1.346 95 I CB -0.175 37.851 38.000 0.043 0.000 1.273 95 I HN 0.457 nan 8.210 nan 0.000 0.448 96 C N 1.175 120.516 119.300 0.068 0.000 2.443 96 C HA 0.404 4.864 4.460 0.000 0.000 0.369 96 C C 1.927 176.957 174.990 0.067 0.000 1.241 96 C CA -0.580 58.480 59.018 0.069 0.000 2.413 96 C CB 1.541 29.332 27.740 0.085 0.000 2.451 96 C HN 0.370 nan 8.230 nan 0.000 0.595 97 R N 1.013 121.547 120.500 0.057 0.000 2.120 97 R HA -0.086 4.255 4.340 0.000 0.000 0.234 97 R C 2.002 178.335 176.300 0.055 0.000 1.123 97 R CA 1.648 57.776 56.100 0.047 0.000 0.975 97 R CB -0.233 30.087 30.300 0.034 0.000 0.866 97 R HN 0.746 nan 8.270 nan 0.000 0.446 98 N N 0.334 119.078 118.700 0.075 0.000 2.142 98 N HA -0.135 4.605 4.740 0.000 0.000 0.186 98 N C 1.770 177.342 175.510 0.104 0.000 1.023 98 N CA 1.201 54.307 53.050 0.094 0.000 0.852 98 N CB -0.251 38.323 38.487 0.145 0.000 0.998 98 N HN 0.234 nan 8.380 nan 0.000 0.424 99 C N 0.992 120.357 119.300 0.108 0.000 2.440 99 C HA 0.055 4.515 4.460 0.000 0.000 0.278 99 C C 2.776 177.821 174.990 0.092 0.000 1.295 99 C CA 0.124 59.208 59.018 0.110 0.000 1.738 99 C CB -1.117 26.696 27.740 0.120 0.000 1.987 99 C HN 0.403 nan 8.230 nan 0.000 0.492 100 L N 1.098 122.366 121.223 0.073 0.000 2.275 100 L HA -0.053 4.288 4.340 0.000 0.000 0.215 100 L C 2.091 178.988 176.870 0.044 0.000 1.119 100 L CA 1.086 55.959 54.840 0.056 0.000 0.790 100 L CB -0.408 41.678 42.059 0.046 0.000 0.919 100 L HN 0.413 nan 8.230 nan 0.000 0.443 101 V N -3.586 116.356 119.914 0.047 0.000 3.514 101 V HA 0.477 4.598 4.120 0.000 0.000 0.301 101 V C 1.150 177.269 176.094 0.042 0.000 1.346 101 V CA 0.313 62.633 62.300 0.034 0.000 1.156 101 V CB -0.366 31.471 31.823 0.023 0.000 1.029 101 V HN 0.439 nan 8.190 nan 0.000 0.428 102 G N 1.194 110.030 108.800 0.061 0.000 2.132 102 G HA2 -0.197 3.763 3.960 0.000 0.000 0.228 102 G HA3 -0.197 3.763 3.960 0.000 0.000 0.228 102 G C 0.172 175.134 174.900 0.103 0.000 1.000 102 G CA 0.116 45.258 45.100 0.072 0.000 0.693 102 G HN 0.490 nan 8.290 nan 0.000 0.515 103 R N -0.082 120.490 120.500 0.120 0.000 2.835 103 R HA 0.269 4.610 4.340 0.000 0.000 0.290 103 R C -1.791 174.609 176.300 0.166 0.000 1.410 103 R CA -1.386 54.816 56.100 0.170 0.000 1.590 103 R CB 1.072 31.489 30.300 0.194 0.000 1.288 103 R HN 0.272 nan 8.270 nan 0.000 0.637 104 P HA -0.129 nan 4.420 nan 0.000 0.231 104 P C 0.491 177.709 177.300 -0.136 0.000 1.158 104 P CA 0.818 63.929 63.100 0.018 0.000 0.763 104 P CB 0.290 31.993 31.700 0.005 0.000 0.805 105 D N -0.247 120.115 120.400 -0.064 0.000 2.221 105 D HA -0.189 4.451 4.640 0.000 0.000 0.204 105 D C 0.891 176.982 176.300 -0.348 0.000 0.982 105 D CA 0.954 54.825 54.000 -0.215 0.000 0.857 105 D CB -1.107 39.617 40.800 -0.128 0.000 0.934 105 D HN 0.247 nan 8.370 nan 0.000 0.475 106 F N 0.635 120.570 119.950 -0.026 0.000 2.708 106 F HA 0.203 4.730 4.527 0.000 0.000 0.300 106 F C 0.776 176.597 175.800 0.035 0.000 1.118 106 F CA -1.085 56.922 58.000 0.011 0.000 1.307 106 F CB 0.206 39.225 39.000 0.031 0.000 0.986 106 F HN -0.061 nan 8.300 nan 0.000 0.522 107 C N 1.642 121.022 119.300 0.133 0.000 2.538 107 C HA -0.057 4.403 4.460 0.000 0.000 0.408 107 C C 1.792 176.895 174.990 0.187 0.000 1.421 107 C CA 0.365 59.493 59.018 0.183 0.000 1.642 107 C CB -0.242 27.672 27.740 0.289 0.000 2.553 107 C HN 0.701 nan 8.230 nan 0.000 0.604 108 E N 1.604 121.899 120.200 0.158 0.000 2.442 108 E HA -0.050 4.300 4.350 0.000 0.000 0.195 108 E C 1.886 178.550 176.600 0.107 0.000 1.030 108 E CA 1.197 57.673 56.400 0.125 0.000 0.869 108 E CB 0.246 30.007 29.700 0.101 0.000 0.857 108 E HN 0.986 nan 8.360 nan 0.000 0.505 109 T N -3.801 110.824 114.554 0.118 0.000 3.023 109 T HA 0.221 4.571 4.350 0.000 0.000 0.249 109 T C 1.704 176.440 174.700 0.061 0.000 1.050 109 T CA 0.520 62.666 62.100 0.077 0.000 1.088 109 T CB 0.584 69.489 68.868 0.062 0.000 0.946 109 T HN 0.183 nan 8.240 nan 0.000 0.480 110 G N 1.654 110.526 108.800 0.120 0.000 2.159 110 G HA2 -0.214 3.746 3.960 0.000 0.000 0.256 110 G HA3 -0.214 3.746 3.960 0.000 0.000 0.256 110 G C 0.468 175.190 174.900 -0.296 0.000 0.977 110 G CA 0.285 45.390 45.100 0.009 0.000 0.652 110 G HN 0.545 nan 8.290 nan 0.000 0.531 111 E N 0.127 120.257 120.200 -0.115 0.000 2.394 111 E HA 0.243 4.594 4.350 0.000 0.000 0.191 111 E C 0.969 177.498 176.600 -0.118 0.000 1.044 111 E CA -0.286 56.027 56.400 -0.146 0.000 0.939 111 E CB -0.336 29.337 29.700 -0.045 0.000 1.089 111 E HN 0.705 nan 8.360 nan 0.000 0.456 112 F N -0.156 119.811 119.950 0.029 0.000 2.440 112 F HA 0.587 5.114 4.527 0.001 0.000 0.323 112 F C 1.005 176.801 175.800 -0.008 0.000 1.192 112 F CA -1.147 56.859 58.000 0.009 0.000 1.252 112 F CB 0.284 39.296 39.000 0.019 0.000 1.214 112 F HN -0.178 nan 8.300 nan 0.000 0.578 113 G N -0.087 108.831 108.800 0.197 0.000 2.410 113 G HA2 0.527 4.488 3.960 0.000 0.000 0.330 113 G HA3 0.527 4.488 3.960 0.000 0.000 0.330 113 G C -1.533 173.475 174.900 0.180 0.000 1.142 113 G CA -0.827 44.306 45.100 0.055 0.000 0.902 113 G HN 0.727 nan 8.290 nan 0.000 0.491 114 E N 0.417 120.679 120.200 0.102 0.000 2.279 114 E HA 0.429 4.779 4.350 0.000 0.000 0.252 114 E C -0.045 176.533 176.600 -0.038 0.000 0.894 114 E CA -0.648 55.799 56.400 0.077 0.000 0.785 114 E CB 1.899 31.691 29.700 0.154 0.000 1.237 114 E HN 0.709 nan 8.360 nan 0.000 0.418 115 A N 1.739 124.489 122.820 -0.116 0.000 2.584 115 A HA 0.304 4.624 4.320 0.000 0.000 0.239 115 A C 1.399 178.876 177.584 -0.178 0.000 1.043 115 A CA 1.244 53.113 52.037 -0.280 0.000 0.756 115 A CB -0.348 18.341 19.000 -0.518 0.000 0.963 115 A HN 0.957 nan 8.150 nan 0.000 0.511 116 G N 1.233 109.911 108.800 -0.205 0.000 2.189 116 G HA2 -0.288 3.672 3.960 0.000 0.000 0.267 116 G HA3 -0.288 3.672 3.960 0.000 0.000 0.267 116 G C 0.480 175.380 174.900 0.001 0.000 0.975 116 G CA 1.100 46.153 45.100 -0.079 0.000 0.644 116 G HN 0.876 nan 8.290 nan 0.000 0.537 117 I N -2.004 118.560 120.570 -0.010 0.000 4.399 117 I HA 0.352 4.522 4.170 0.000 0.000 0.301 117 I C 0.535 176.699 176.117 0.077 0.000 1.198 117 I CA 0.413 61.722 61.300 0.015 0.000 1.315 117 I CB 0.701 38.687 38.000 -0.023 0.000 1.452 117 I HN 0.311 nan 8.210 nan 0.000 0.457 118 H N 1.121 120.147 119.070 -0.073 0.000 3.128 118 H HA 0.246 4.802 4.556 0.000 0.000 0.336 118 H C -0.270 175.005 175.328 -0.087 0.000 1.026 118 H CA -0.291 55.706 56.048 -0.084 0.000 1.376 118 H CB 1.104 30.808 29.762 -0.096 0.000 1.882 118 H HN 0.039 nan 8.280 nan 0.000 0.479 119 K N 2.464 122.627 120.400 -0.396 0.000 3.596 119 K HA -0.199 4.121 4.320 0.000 0.000 0.295 119 K C -0.333 176.153 176.600 -0.189 0.000 1.230 119 K CA 1.662 57.725 56.287 -0.373 0.000 1.029 119 K CB -0.660 31.516 32.500 -0.540 0.000 1.303 119 K HN 0.551 nan 8.250 nan 0.000 0.442 120 M N 1.433 120.946 119.600 -0.144 0.000 2.213 120 M HA 0.193 4.673 4.480 0.000 0.000 0.286 120 M C -1.133 175.103 176.300 -0.107 0.000 1.008 120 M CA -0.737 54.508 55.300 -0.090 0.000 0.937 120 M CB 2.003 34.508 32.600 -0.159 0.000 1.600 120 M HN -0.082 nan 8.290 nan 0.000 0.450 121 D N 2.604 122.970 120.400 -0.056 0.000 2.533 121 D HA 0.124 4.764 4.640 0.000 0.000 0.236 121 D C 0.521 176.628 176.300 -0.321 0.000 1.137 121 D CA 0.758 54.681 54.000 -0.127 0.000 0.867 121 D CB 1.079 41.818 40.800 -0.101 0.000 1.170 121 D HN 0.769 nan 8.370 nan 0.000 0.474 122 G N 0.686 109.245 108.800 -0.401 0.000 2.504 122 G HA2 0.232 4.192 3.960 0.000 0.000 0.257 122 G HA3 0.232 4.192 3.960 0.000 0.000 0.257 122 G C 0.057 174.435 174.900 -0.870 0.000 1.451 122 G CA -0.312 44.319 45.100 -0.782 0.000 1.059 122 G HN 0.437 nan 8.290 nan 0.000 0.550 123 F N -1.131 118.663 119.950 -0.260 0.000 2.688 123 F HA 0.415 4.942 4.527 0.001 0.000 0.310 123 F C 1.265 176.913 175.800 -0.253 0.000 1.098 123 F CA -0.318 57.396 58.000 -0.476 0.000 1.228 123 F CB 0.272 38.819 39.000 -0.755 0.000 1.042 123 F HN -0.022 nan 8.300 nan 0.000 0.557 124 M N 3.099 122.724 119.600 0.042 0.000 3.422 124 M HA 0.266 4.746 4.480 0.000 0.000 0.248 124 M C -0.167 176.256 176.300 0.205 0.000 1.433 124 M CA 0.417 55.853 55.300 0.228 0.000 1.592 124 M CB -0.388 32.375 32.600 0.272 0.000 1.078 124 M HN 0.126 nan 8.290 nan 0.000 0.578 125 R N -1.037 119.358 120.500 -0.176 0.000 2.716 125 R HA 0.413 4.753 4.340 0.000 0.000 0.271 125 R C -0.332 175.479 176.300 -0.815 0.000 1.028 125 R CA -0.990 54.945 56.100 -0.274 0.000 0.883 125 R CB 1.126 31.343 30.300 -0.137 0.000 1.250 125 R HN 0.198 nan 8.270 nan 0.000 0.465 126 E N 0.866 120.741 120.200 -0.541 0.000 2.085 126 E HA -0.078 4.272 4.350 0.000 0.000 0.194 126 E C -0.145 176.350 176.600 -0.175 0.000 0.994 126 E CA 2.065 58.229 56.400 -0.394 0.000 0.801 126 E CB 0.076 29.758 29.700 -0.030 0.000 0.743 126 E HN 0.542 nan 8.360 nan 0.000 0.453 127 W N -0.803 120.449 121.300 -0.081 0.000 3.074 127 W HA 0.442 5.102 4.660 0.000 0.000 0.332 127 W C -1.765 174.851 176.519 0.162 0.000 1.253 127 W CA -1.241 56.080 57.345 -0.039 0.000 1.180 127 W CB -0.125 29.231 29.460 -0.172 0.000 1.445 127 W HN -0.007 nan 8.180 nan 0.000 0.573 128 W N 0.599 122.052 121.300 0.255 0.000 3.075 128 W HA 0.733 5.394 4.660 0.000 0.000 0.334 128 W C -2.456 174.165 176.519 0.170 0.000 1.243 128 W CA -1.837 55.653 57.345 0.242 0.000 1.170 128 W CB 0.833 30.415 29.460 0.204 0.000 1.452 128 W HN 0.303 nan 8.180 nan 0.000 0.572 129 Y N 2.334 122.773 120.300 0.233 0.000 2.342 129 Y HA 0.437 4.987 4.550 0.000 0.000 0.334 129 Y C 0.127 176.121 175.900 0.156 0.000 1.067 129 Y CA 0.193 58.302 58.100 0.016 0.000 1.128 129 Y CB 1.405 39.886 38.460 0.035 0.000 1.200 129 Y HN 0.375 nan 8.280 nan 0.000 0.464 130 D N 0.661 121.156 120.400 0.158 0.000 2.559 130 D HA 0.117 4.757 4.640 0.000 0.000 0.250 130 D C -1.717 174.670 176.300 0.144 0.000 1.135 130 D CA -0.537 53.655 54.000 0.320 0.000 0.955 130 D CB 2.261 43.289 40.800 0.381 0.000 1.442 130 D HN 0.492 nan 8.370 nan 0.000 0.471 131 D N 0.570 121.111 120.400 0.235 0.000 2.210 131 D HA 0.197 4.838 4.640 0.000 0.000 0.249 131 D C -1.545 174.768 176.300 0.021 0.000 1.078 131 D CA -1.835 52.237 54.000 0.120 0.000 0.875 131 D CB 2.177 43.099 40.800 0.202 0.000 1.175 131 D HN 0.018 nan 8.370 nan 0.000 0.440 132 P HA -0.212 nan 4.420 nan 0.000 0.218 132 P C 1.147 178.460 177.300 0.022 0.000 1.146 132 P CA 1.401 64.469 63.100 -0.053 0.000 0.813 132 P CB 0.059 31.891 31.700 0.220 0.000 0.778 133 K N -0.785 119.561 120.400 -0.090 0.000 2.209 133 K HA -0.161 4.160 4.320 0.000 0.000 0.204 133 K C 1.100 177.513 176.600 -0.311 0.000 1.048 133 K CA 1.381 57.520 56.287 -0.247 0.000 0.940 133 K CB -0.794 31.440 32.500 -0.443 0.000 0.729 133 K HN 0.130 nan 8.250 nan 0.000 0.451 134 Y N 1.216 121.513 120.300 -0.006 0.000 2.485 134 Y HA 0.358 4.908 4.550 0.000 0.000 0.260 134 Y C 0.135 175.985 175.900 -0.083 0.000 1.173 134 Y CA -0.495 57.575 58.100 -0.052 0.000 1.252 134 Y CB 0.416 38.859 38.460 -0.028 0.000 1.123 134 Y HN -0.094 nan 8.280 nan 0.000 0.524 135 L N 0.603 121.858 121.223 0.053 0.000 2.296 135 L HA 0.505 4.845 4.340 0.000 0.000 0.286 135 L C -0.610 176.331 176.870 0.119 0.000 1.023 135 L CA -0.914 53.938 54.840 0.021 0.000 0.812 135 L CB 1.707 43.652 42.059 -0.191 0.000 1.223 135 L HN -0.293 nan 8.230 nan 0.000 0.421 136 V N 3.423 123.388 119.914 0.085 0.000 2.394 136 V HA 0.242 4.363 4.120 0.000 0.000 0.282 136 V C 0.145 176.346 176.094 0.179 0.000 1.031 136 V CA -0.903 61.471 62.300 0.123 0.000 0.881 136 V CB 1.577 33.464 31.823 0.107 0.000 0.982 136 V HN 0.639 nan 8.190 nan 0.000 0.451 137 K N 5.176 125.682 120.400 0.178 0.000 2.379 137 K HA 0.374 4.695 4.320 0.000 0.000 0.284 137 K C -0.646 176.018 176.600 0.106 0.000 1.044 137 K CA -0.113 56.266 56.287 0.153 0.000 0.974 137 K CB 0.511 33.052 32.500 0.068 0.000 0.962 137 K HN 0.414 nan 8.250 nan 0.000 0.474 138 I N 5.952 126.586 120.570 0.107 0.000 2.328 138 I HA 0.223 4.393 4.170 0.000 0.000 0.287 138 I C -2.171 173.985 176.117 0.064 0.000 1.012 138 I CA -3.072 58.280 61.300 0.086 0.000 1.195 138 I CB 0.801 38.864 38.000 0.105 0.000 1.350 138 I HN 0.304 nan 8.210 nan 0.000 0.464 139 P HA 0.054 nan 4.420 nan 0.000 0.265 139 P C 0.727 178.051 177.300 0.041 0.000 1.187 139 P CA -0.083 63.034 63.100 0.029 0.000 0.766 139 P CB 0.960 32.667 31.700 0.011 0.000 0.820 140 K N 2.105 122.528 120.400 0.039 0.000 2.211 140 K HA -0.147 4.173 4.320 0.000 0.000 0.204 140 K C 1.728 178.356 176.600 0.046 0.000 1.047 140 K CA 1.859 58.174 56.287 0.047 0.000 0.935 140 K CB -0.466 32.057 32.500 0.038 0.000 0.728 140 K HN 0.512 nan 8.250 nan 0.000 0.452 141 S N 0.070 115.790 115.700 0.033 0.000 2.515 141 S HA -0.093 4.377 4.470 0.000 0.000 0.231 141 S C 1.398 176.017 174.600 0.032 0.000 0.987 141 S CA 0.851 59.069 58.200 0.029 0.000 0.936 141 S CB -0.623 62.588 63.200 0.018 0.000 0.766 141 S HN 0.498 nan 8.310 nan 0.000 0.528 142 I N -1.824 118.767 120.570 0.035 0.000 3.707 142 I HA 0.458 4.628 4.170 0.000 0.000 0.330 142 I C 1.383 177.533 176.117 0.054 0.000 1.572 142 I CA -0.449 60.872 61.300 0.035 0.000 1.104 142 I CB 0.086 38.094 38.000 0.015 0.000 1.240 142 I HN 0.077 nan 8.210 nan 0.000 0.475 143 E N 2.799 123.046 120.200 0.078 0.000 2.097 143 E HA -0.318 4.032 4.350 0.000 0.000 0.196 143 E C 1.580 178.244 176.600 0.108 0.000 1.000 143 E CA 2.506 58.983 56.400 0.127 0.000 0.804 143 E CB 0.060 29.853 29.700 0.156 0.000 0.740 143 E HN 0.795 nan 8.360 nan 0.000 0.454 144 D N 0.774 121.211 120.400 0.061 0.000 2.144 144 D HA -0.199 4.441 4.640 0.000 0.000 0.200 144 D C 2.036 178.287 176.300 -0.081 0.000 0.978 144 D CA 1.690 55.681 54.000 -0.014 0.000 0.833 144 D CB -0.576 40.234 40.800 0.018 0.000 0.961 144 D HN 0.622 nan 8.370 nan 0.000 0.470 145 I N -3.822 116.735 120.570 -0.021 0.000 4.082 145 I HA 0.493 4.664 4.170 0.000 0.000 0.337 145 I C 1.872 177.989 176.117 -0.001 0.000 1.352 145 I CA -0.029 61.264 61.300 -0.012 0.000 1.097 145 I CB 0.274 38.297 38.000 0.040 0.000 1.048 145 I HN -0.050 nan 8.210 nan 0.000 0.393 146 G N 1.943 110.749 108.800 0.009 0.000 2.470 146 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 146 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 146 G C 1.416 176.340 174.900 0.039 0.000 1.121 146 G CA 0.742 45.861 45.100 0.031 0.000 0.766 146 G HN 0.418 nan 8.290 nan 0.000 0.553 147 I N 0.528 121.110 120.570 0.019 0.000 2.423 147 I HA -0.080 4.090 4.170 0.000 0.000 0.254 147 I C 2.057 178.187 176.117 0.023 0.000 1.151 147 I CA 0.621 61.942 61.300 0.034 0.000 1.421 147 I CB 0.027 38.025 38.000 -0.003 0.000 1.079 147 I HN 0.017 nan 8.210 nan 0.000 0.431 148 L N 0.287 121.515 121.223 0.008 0.000 2.549 148 L HA -0.043 4.297 4.340 0.000 0.000 0.229 148 L C 2.488 179.336 176.870 -0.037 0.000 1.158 148 L CA 1.464 56.306 54.840 0.004 0.000 0.842 148 L CB -1.970 40.111 42.059 0.036 0.000 0.952 148 L HN 0.358 nan 8.230 nan 0.000 0.452 149 A N -0.965 121.830 122.820 -0.042 0.000 1.969 149 A HA -0.204 4.116 4.320 0.000 0.000 0.218 149 A C 2.249 179.648 177.584 -0.309 0.000 1.169 149 A CA 1.081 53.053 52.037 -0.108 0.000 0.635 149 A CB -0.266 18.732 19.000 -0.004 0.000 0.810 149 A HN 0.391 nan 8.150 nan 0.000 0.445 150 Q N 0.073 119.733 119.800 -0.234 0.000 1.990 150 Q HA -0.099 4.242 4.340 0.000 0.000 0.200 150 Q C -0.690 175.145 176.000 -0.275 0.000 0.980 150 Q CA 2.086 57.658 55.803 -0.385 0.000 0.832 150 Q CB -1.081 27.683 28.738 0.043 0.000 0.897 150 Q HN 0.472 nan 8.270 nan 0.000 0.427 151 P HA -0.138 nan 4.420 nan 0.000 0.217 151 P C 1.666 178.909 177.300 -0.095 0.000 1.150 151 P CA 0.845 63.931 63.100 -0.022 0.000 0.832 151 P CB -0.240 31.480 31.700 0.034 0.000 0.787 152 L N 0.016 121.158 121.223 -0.135 0.000 2.141 152 L HA -0.004 4.336 4.340 0.000 0.000 0.209 152 L C 2.394 179.146 176.870 -0.196 0.000 1.094 152 L CA 1.595 56.343 54.840 -0.153 0.000 0.763 152 L CB -1.559 40.436 42.059 -0.106 0.000 0.908 152 L HN -0.109 nan 8.230 nan 0.000 0.437 153 A N -0.695 121.950 122.820 -0.291 0.000 1.908 153 A HA -0.235 4.085 4.320 0.000 0.000 0.218 153 A C 1.976 179.482 177.584 -0.130 0.000 1.181 153 A CA 1.915 53.797 52.037 -0.258 0.000 0.627 153 A CB -0.778 17.787 19.000 -0.726 0.000 0.818 153 A HN 0.517 nan 8.150 nan 0.000 0.445 154 D N 0.031 120.368 120.400 -0.105 0.000 2.123 154 D HA -0.139 4.502 4.640 0.000 0.000 0.196 154 D C 1.818 178.108 176.300 -0.017 0.000 0.992 154 D CA 1.373 55.391 54.000 0.030 0.000 0.833 154 D CB -0.333 40.603 40.800 0.227 0.000 0.954 154 D HN 0.565 nan 8.370 nan 0.000 0.455 155 I N 1.075 121.492 120.570 -0.255 0.000 2.353 155 I HA -0.154 4.016 4.170 0.000 0.000 0.248 155 I C 2.318 178.189 176.117 -0.409 0.000 1.119 155 I CA 0.693 61.595 61.300 -0.663 0.000 1.417 155 I CB -0.084 37.321 38.000 -0.991 0.000 1.078 155 I HN -0.116 nan 8.210 nan 0.000 0.421 156 E N 1.221 121.294 120.200 -0.212 0.000 2.058 156 E HA -0.269 4.081 4.350 0.000 0.000 0.194 156 E C 2.099 178.675 176.600 -0.040 0.000 0.997 156 E CA 1.068 57.446 56.400 -0.037 0.000 0.801 156 E CB -0.355 29.406 29.700 0.103 0.000 0.746 156 E HN 0.345 nan 8.360 nan 0.000 0.450 157 K N 1.197 121.436 120.400 -0.267 0.000 2.063 157 K HA -0.098 4.223 4.320 0.000 0.000 0.208 157 K C 2.191 178.724 176.600 -0.111 0.000 1.048 157 K CA 1.280 57.249 56.287 -0.530 0.000 0.928 157 K CB -0.142 31.883 32.500 -0.791 0.000 0.713 157 K HN -0.055 nan 8.250 nan 0.000 0.442 158 S N 1.316 117.002 115.700 -0.023 0.000 2.368 158 S HA -0.074 4.397 4.470 0.000 0.000 0.225 158 S C 2.082 176.777 174.600 0.157 0.000 1.030 158 S CA 1.387 59.673 58.200 0.143 0.000 0.999 158 S CB -0.188 63.208 63.200 0.327 0.000 0.844 158 S HN 0.311 nan 8.310 nan 0.000 0.459 159 I N 1.294 121.908 120.570 0.074 0.000 2.286 159 I HA -0.140 4.030 4.170 0.000 0.000 0.245 159 I C 2.682 178.880 176.117 0.135 0.000 1.104 159 I CA 1.079 62.434 61.300 0.092 0.000 1.397 159 I CB -0.432 37.505 38.000 -0.105 0.000 1.072 159 I HN 0.380 nan 8.210 nan 0.000 0.417 160 E N 1.449 121.722 120.200 0.122 0.000 2.070 160 E HA -0.328 4.023 4.350 0.000 0.000 0.197 160 E C 2.090 178.765 176.600 0.124 0.000 1.004 160 E CA 1.876 58.354 56.400 0.129 0.000 0.805 160 E CB -0.029 29.781 29.700 0.184 0.000 0.744 160 E HN 0.487 nan 8.360 nan 0.000 0.451 161 E N 0.182 120.463 120.200 0.135 0.000 2.072 161 E HA -0.177 4.173 4.350 0.000 0.000 0.191 161 E C 2.246 178.911 176.600 0.109 0.000 0.985 161 E CA 1.137 57.622 56.400 0.141 0.000 0.801 161 E CB -0.108 29.701 29.700 0.183 0.000 0.750 161 E HN 0.359 nan 8.360 nan 0.000 0.452 162 I N 1.002 121.651 120.570 0.132 0.000 2.163 162 I HA -0.323 3.848 4.170 0.000 0.000 0.243 162 I C 2.401 178.545 176.117 0.044 0.000 1.085 162 I CA 1.061 62.426 61.300 0.108 0.000 1.347 162 I CB -0.233 37.904 38.000 0.228 0.000 1.044 162 I HN 0.241 nan 8.210 nan 0.000 0.408 163 L N 0.075 121.363 121.223 0.109 0.000 2.093 163 L HA -0.192 4.148 4.340 0.000 0.000 0.208 163 L C 2.468 179.356 176.870 0.029 0.000 1.085 163 L CA 1.324 56.222 54.840 0.096 0.000 0.755 163 L CB -0.600 41.537 42.059 0.130 0.000 0.904 163 L HN 0.276 nan 8.230 nan 0.000 0.435 164 E N -0.193 120.027 120.200 0.034 0.000 2.051 164 E HA -0.196 4.154 4.350 0.000 0.000 0.192 164 E C 2.296 178.882 176.600 -0.023 0.000 0.991 164 E CA 1.314 57.724 56.400 0.015 0.000 0.799 164 E CB -0.093 29.626 29.700 0.031 0.000 0.748 164 E HN 0.219 nan 8.360 nan 0.000 0.449 165 V N 1.542 121.435 119.914 -0.035 0.000 2.392 165 V HA -0.242 3.878 4.120 0.000 0.000 0.249 165 V C 2.116 178.118 176.094 -0.153 0.000 1.059 165 V CA 1.530 63.787 62.300 -0.072 0.000 1.051 165 V CB -0.349 31.441 31.823 -0.056 0.000 0.658 165 V HN 0.272 nan 8.190 nan 0.000 0.455 166 Q N -0.376 119.274 119.800 -0.251 0.000 2.472 166 Q HA -0.061 4.279 4.340 0.000 0.000 0.208 166 Q C 2.058 177.922 176.000 -0.227 0.000 0.958 166 Q CA 0.527 56.054 55.803 -0.459 0.000 0.932 166 Q CB -0.226 27.881 28.738 -1.052 0.000 1.007 166 Q HN 0.627 nan 8.270 nan 0.000 0.508 167 K N 0.846 121.191 120.400 -0.092 0.000 2.360 167 K HA -0.149 4.171 4.320 0.000 0.000 0.201 167 K C 1.916 178.499 176.600 -0.028 0.000 1.046 167 K CA 0.841 57.116 56.287 -0.019 0.000 0.940 167 K CB -0.079 32.420 32.500 -0.001 0.000 0.748 167 K HN 0.254 nan 8.250 nan 0.000 0.465 168 R N 0.639 121.100 120.500 -0.065 0.000 2.193 168 R HA -0.035 4.305 4.340 0.000 0.000 0.229 168 R C 0.384 176.662 176.300 -0.036 0.000 1.110 168 R CA 0.660 56.730 56.100 -0.050 0.000 0.988 168 R CB -0.470 29.790 30.300 -0.067 0.000 0.871 168 R HN -0.130 nan 8.270 nan 0.000 0.458 169 V N 3.612 123.495 119.914 -0.051 0.000 2.455 169 V HA 0.097 4.217 4.120 0.000 0.000 0.273 169 V C -1.351 174.779 176.094 0.060 0.000 1.045 169 V CA -1.352 60.951 62.300 0.006 0.000 0.976 169 V CB 1.403 33.231 31.823 0.009 0.000 0.993 169 V HN 0.097 nan 8.190 nan 0.000 0.475 170 P HA -0.115 nan 4.420 nan 0.000 0.216 170 P C 0.125 177.475 177.300 0.083 0.000 1.154 170 P CA 1.201 64.336 63.100 0.058 0.000 0.865 170 P CB 0.170 31.898 31.700 0.047 0.000 0.789 171 V N -1.612 118.369 119.914 0.112 0.000 2.445 171 V HA 0.174 4.294 4.120 0.000 0.000 0.283 171 V C -0.582 175.640 176.094 0.212 0.000 1.014 171 V CA -0.550 61.828 62.300 0.129 0.000 0.852 171 V CB 1.490 33.360 31.823 0.078 0.000 1.021 171 V HN 0.083 nan 8.190 nan 0.000 0.435 172 W N 3.876 125.186 121.300 0.017 0.000 3.177 172 W HA 0.184 4.844 4.660 0.000 0.000 0.309 172 W C 1.475 178.008 176.519 0.023 0.000 1.224 172 W CA 0.420 57.777 57.345 0.020 0.000 1.718 172 W CB 0.424 29.900 29.460 0.026 0.000 1.078 172 W HN 0.635 nan 8.180 nan 0.000 0.618 173 T N -1.126 113.463 114.554 0.058 0.000 2.732 173 T HA 0.352 4.702 4.350 0.000 0.000 0.287 173 T C 0.499 175.145 174.700 -0.090 0.000 0.993 173 T CA -0.546 61.525 62.100 -0.047 0.000 0.966 173 T CB 0.935 69.813 68.868 0.016 0.000 1.047 173 T HN -0.116 nan 8.240 nan 0.000 0.527 174 c N 1.014 119.562 118.600 -0.087 0.000 2.547 174 c HA 0.437 5.007 4.570 0.000 0.000 0.411 174 c C 2.004 176.069 174.090 -0.042 0.000 1.424 174 c CA -0.054 56.225 56.329 -0.083 0.000 1.848 174 c CB 1.019 43.471 42.510 -0.095 0.000 2.062 174 c HN 1.067 nan 8.230 nan 0.000 0.504 175 D N 0.814 121.192 120.400 -0.036 0.000 2.265 175 D HA -0.164 4.476 4.640 0.000 0.000 0.208 175 D C 0.659 176.951 176.300 -0.012 0.000 0.977 175 D CA 1.467 55.455 54.000 -0.020 0.000 0.871 175 D CB -0.557 40.232 40.800 -0.019 0.000 0.925 175 D HN 0.742 nan 8.370 nan 0.000 0.485 176 D N -1.817 118.574 120.400 -0.014 0.000 2.368 176 D HA 0.230 4.870 4.640 0.000 0.000 0.218 176 D C 1.672 177.972 176.300 -0.000 0.000 1.112 176 D CA 0.137 54.134 54.000 -0.005 0.000 0.834 176 D CB -0.073 40.725 40.800 -0.003 0.000 0.953 176 D HN 0.292 nan 8.370 nan 0.000 0.505 177 G N 0.136 108.934 108.800 -0.003 0.000 2.205 177 G HA2 -0.311 3.650 3.960 0.000 0.000 0.261 177 G HA3 -0.311 3.650 3.960 0.000 0.000 0.261 177 G C 0.616 175.520 174.900 0.007 0.000 0.980 177 G CA 0.904 46.008 45.100 0.006 0.000 0.632 177 G HN 0.834 nan 8.290 nan 0.000 0.533 178 T N -2.010 112.542 114.554 -0.004 0.000 2.880 178 T HA 0.717 5.067 4.350 0.000 0.000 0.279 178 T C 1.160 175.838 174.700 -0.038 0.000 0.990 178 T CA -0.289 61.810 62.100 -0.000 0.000 0.938 178 T CB 1.394 70.269 68.868 0.013 0.000 1.206 178 T HN 0.383 nan 8.240 nan 0.000 0.573 179 L N 1.238 122.441 121.223 -0.033 0.000 2.818 179 L HA 0.301 4.641 4.340 0.000 0.000 0.243 179 L C 1.479 178.296 176.870 -0.088 0.000 1.185 179 L CA -0.335 54.435 54.840 -0.116 0.000 0.988 179 L CB -0.432 41.574 42.059 -0.088 0.000 1.292 179 L HN 0.542 nan 8.230 nan 0.000 0.519 180 N N 0.591 119.268 118.700 -0.039 0.000 2.289 180 N HA -0.175 4.565 4.740 0.000 0.000 0.184 180 N C 1.913 177.400 175.510 -0.037 0.000 1.016 180 N CA 1.530 54.573 53.050 -0.011 0.000 0.872 180 N CB -0.304 38.186 38.487 0.006 0.000 0.973 180 N HN 0.559 nan 8.380 nan 0.000 0.433 181 c N 0.170 118.719 118.600 -0.086 0.000 2.562 181 c HA 0.287 4.857 4.570 0.000 0.000 0.266 181 c C 0.725 174.731 174.090 -0.140 0.000 1.382 181 c CA -0.767 55.503 56.329 -0.097 0.000 1.742 181 c CB -0.567 41.877 42.510 -0.111 0.000 1.812 181 c HN 0.002 nan 8.230 nan 0.000 0.559 182 R N 2.407 122.789 120.500 -0.195 0.000 2.357 182 R HA 0.442 4.782 4.340 0.000 0.000 0.296 182 R C -0.422 175.823 176.300 -0.091 0.000 1.052 182 R CA 0.267 56.220 56.100 -0.245 0.000 0.988 182 R CB 0.621 30.629 30.300 -0.485 0.000 1.025 182 R HN 0.593 nan 8.270 nan 0.000 0.469 183 K N 1.581 121.948 120.400 -0.055 0.000 2.182 183 K HA 0.471 4.791 4.320 0.000 0.000 0.262 183 K C -0.620 176.096 176.600 0.194 0.000 0.957 183 K CA -0.779 55.558 56.287 0.084 0.000 0.842 183 K CB 2.178 34.563 32.500 -0.191 0.000 1.099 183 K HN 0.177 nan 8.250 nan 0.000 0.438 184 V N 3.506 123.564 119.914 0.240 0.000 2.495 184 V HA 0.305 4.425 4.120 0.000 0.000 0.298 184 V C -0.860 175.308 176.094 0.122 0.000 1.031 184 V CA -1.042 61.278 62.300 0.033 0.000 0.871 184 V CB 1.594 33.135 31.823 -0.470 0.000 0.988 184 V HN 0.554 nan 8.190 nan 0.000 0.432 185 L N 6.059 127.142 121.223 -0.234 0.000 2.265 185 L HA 0.596 4.936 4.340 0.000 0.000 0.289 185 L C -0.408 176.304 176.870 -0.264 0.000 1.033 185 L CA 0.138 54.681 54.840 -0.495 0.000 0.814 185 L CB 1.450 42.837 42.059 -1.119 0.000 1.203 185 L HN 0.473 nan 8.230 nan 0.000 0.423 186 V N 6.482 126.317 119.914 -0.131 0.000 2.318 186 V HA 0.301 4.421 4.120 0.000 0.000 0.271 186 V C -0.125 175.916 176.094 -0.087 0.000 1.030 186 V CA -0.651 61.583 62.300 -0.110 0.000 0.844 186 V CB 1.434 33.248 31.823 -0.014 0.000 1.015 186 V HN 0.488 nan 8.190 nan 0.000 0.460 187 V N 5.078 124.925 119.914 -0.112 0.000 2.353 187 V HA 0.800 4.920 4.120 0.000 0.000 0.264 187 V C 0.742 176.824 176.094 -0.021 0.000 1.049 187 V CA 0.490 62.761 62.300 -0.050 0.000 0.896 187 V CB 0.320 32.100 31.823 -0.072 0.000 1.025 187 V HN 1.216 nan 8.190 nan 0.000 0.475 188 G N 3.724 112.532 108.800 0.013 0.000 2.906 188 G HA2 0.061 4.021 3.960 0.000 0.000 0.686 188 G HA3 0.061 4.021 3.960 0.000 0.000 0.686 188 G C -0.120 174.805 174.900 0.042 0.000 1.170 188 G CA -0.244 44.876 45.100 0.032 0.000 0.775 188 G HN 1.213 nan 8.290 nan 0.000 0.630 189 T N -0.358 114.230 114.554 0.056 0.000 3.393 189 T HA 0.630 4.980 4.350 0.000 0.000 0.298 189 T C 1.300 176.018 174.700 0.029 0.000 1.004 189 T CA 1.026 63.160 62.100 0.057 0.000 0.956 189 T CB 0.441 69.371 68.868 0.105 0.000 1.182 189 T HN 1.878 nan 8.240 nan 0.000 0.497 190 G N 2.585 111.405 108.800 0.033 0.000 2.583 190 G HA2 0.396 4.356 3.960 0.000 0.000 0.275 190 G HA3 0.396 4.356 3.960 0.000 0.000 0.275 190 G C -0.971 173.946 174.900 0.027 0.000 1.342 190 G CA -1.009 44.106 45.100 0.024 0.000 1.030 190 G HN 0.134 nan 8.290 nan 0.000 0.520 191 P HA -0.127 nan 4.420 nan 0.000 0.216 191 P C 1.984 179.306 177.300 0.036 0.000 1.153 191 P CA 0.968 64.086 63.100 0.029 0.000 0.858 191 P CB 0.084 31.810 31.700 0.043 0.000 0.789 192 I N 0.378 120.991 120.570 0.071 0.000 2.099 192 I HA -0.159 4.011 4.170 0.000 0.000 0.239 192 I C 2.744 178.934 176.117 0.121 0.000 1.066 192 I CA 2.035 63.381 61.300 0.077 0.000 1.324 192 I CB -2.320 35.778 38.000 0.164 0.000 1.037 192 I HN 0.028 nan 8.210 nan 0.000 0.401 193 G N 0.572 109.438 108.800 0.110 0.000 2.476 193 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 193 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 193 G C 1.880 176.830 174.900 0.083 0.000 1.164 193 G CA 1.178 46.340 45.100 0.103 0.000 0.768 193 G HN 0.289 nan 8.290 nan 0.000 0.560 194 V N 0.806 120.736 119.914 0.027 0.000 2.343 194 V HA -0.125 3.996 4.120 0.000 0.000 0.247 194 V C 2.932 178.982 176.094 -0.074 0.000 1.051 194 V CA 1.604 63.883 62.300 -0.035 0.000 1.036 194 V CB -0.378 31.412 31.823 -0.056 0.000 0.654 194 V HN 0.355 nan 8.190 nan 0.000 0.451 195 L N -1.728 119.466 121.223 -0.048 0.000 2.093 195 L HA -0.128 4.212 4.340 0.000 0.000 0.208 195 L C 2.363 179.166 176.870 -0.111 0.000 1.085 195 L CA 1.564 56.358 54.840 -0.077 0.000 0.755 195 L CB -0.584 41.435 42.059 -0.067 0.000 0.904 195 L HN 0.223 nan 8.230 nan 0.000 0.435 196 F N 0.240 120.116 119.950 -0.124 0.000 2.126 196 F HA -0.269 4.258 4.527 0.000 0.000 0.299 196 F C 2.625 178.434 175.800 0.015 0.000 1.096 196 F CA 1.875 59.816 58.000 -0.099 0.000 1.255 196 F CB -0.433 38.531 39.000 -0.060 0.000 0.997 196 F HN 0.010 nan 8.300 nan 0.000 0.479 197 T N 0.468 115.124 114.554 0.169 0.000 2.737 197 T HA -0.159 4.191 4.350 0.000 0.000 0.265 197 T C 2.127 176.784 174.700 -0.072 0.000 1.038 197 T CA 1.212 63.361 62.100 0.083 0.000 1.144 197 T CB -0.520 68.344 68.868 -0.008 0.000 0.866 197 T HN 0.137 nan 8.240 nan 0.000 0.434 198 L N 0.324 121.388 121.223 -0.265 0.000 2.012 198 L HA -0.095 4.245 4.340 0.000 0.000 0.210 198 L C 2.435 179.141 176.870 -0.275 0.000 1.073 198 L CA 0.891 55.399 54.840 -0.554 0.000 0.748 198 L CB -0.463 40.929 42.059 -1.112 0.000 0.891 198 L HN 0.216 nan 8.230 nan 0.000 0.431 199 L N -1.179 119.974 121.223 -0.117 0.000 2.056 199 L HA -0.164 4.176 4.340 0.000 0.000 0.207 199 L C 2.253 178.950 176.870 -0.289 0.000 1.078 199 L CA 1.730 56.447 54.840 -0.205 0.000 0.749 199 L CB -0.609 41.262 42.059 -0.314 0.000 0.901 199 L HN 0.007 nan 8.230 nan 0.000 0.433 200 F N -0.063 119.869 119.950 -0.031 0.000 2.171 200 F HA -0.150 4.377 4.527 -0.000 0.000 0.300 200 F C 2.514 178.356 175.800 0.070 0.000 1.090 200 F CA 1.057 59.116 58.000 0.100 0.000 1.293 200 F CB -0.480 38.617 39.000 0.161 0.000 1.013 200 F HN 0.061 nan 8.300 nan 0.000 0.486 201 R N -0.405 120.199 120.500 0.172 0.000 2.092 201 R HA -0.066 4.274 4.340 0.000 0.000 0.231 201 R C 2.098 178.499 176.300 0.169 0.000 1.119 201 R CA 1.497 57.663 56.100 0.110 0.000 0.970 201 R CB -1.654 28.616 30.300 -0.051 0.000 0.864 201 R HN 0.216 nan 8.270 nan 0.000 0.440 202 T N 0.707 115.335 114.554 0.122 0.000 2.788 202 T HA -0.128 4.223 4.350 0.000 0.000 0.268 202 T C 1.306 176.097 174.700 0.150 0.000 1.044 202 T CA 1.171 63.348 62.100 0.128 0.000 1.139 202 T CB -0.250 68.630 68.868 0.019 0.000 0.867 202 T HN 0.159 nan 8.240 nan 0.000 0.454 203 Y N 0.792 121.184 120.300 0.153 0.000 2.561 203 Y HA 0.281 4.831 4.550 -0.000 0.000 0.291 203 Y C 2.146 178.141 175.900 0.159 0.000 1.141 203 Y CA -0.229 57.967 58.100 0.160 0.000 1.303 203 Y CB -0.698 37.876 38.460 0.189 0.000 1.015 203 Y HN 0.390 nan 8.280 nan 0.000 0.547 204 G N -0.678 108.299 108.800 0.295 0.000 2.176 204 G HA2 -0.255 3.705 3.960 0.000 0.000 0.232 204 G HA3 -0.255 3.705 3.960 0.000 0.000 0.232 204 G C -0.055 174.939 174.900 0.157 0.000 0.986 204 G CA -0.116 45.099 45.100 0.192 0.000 0.643 204 G HN 0.148 nan 8.290 nan 0.000 0.522 205 L N 1.457 122.807 121.223 0.212 0.000 2.452 205 L HA 0.443 4.783 4.340 0.000 0.000 0.267 205 L C 0.993 177.922 176.870 0.098 0.000 1.188 205 L CA 0.094 55.012 54.840 0.130 0.000 0.821 205 L CB 0.461 42.600 42.059 0.134 0.000 1.102 205 L HN 0.258 nan 8.230 nan 0.000 0.470 206 E N 0.868 121.117 120.200 0.082 0.000 2.354 206 E HA 0.373 4.723 4.350 0.000 0.000 0.269 206 E C -1.110 175.590 176.600 0.166 0.000 1.036 206 E CA -0.349 56.111 56.400 0.101 0.000 0.876 206 E CB 1.302 31.133 29.700 0.219 0.000 1.009 206 E HN 0.231 nan 8.360 nan 0.000 0.416 207 V N 3.550 123.496 119.914 0.052 0.000 2.588 207 V HA 0.284 4.404 4.120 0.000 0.000 0.304 207 V C -0.793 175.332 176.094 0.051 0.000 1.042 207 V CA -0.957 61.423 62.300 0.132 0.000 0.877 207 V CB 1.588 33.445 31.823 0.057 0.000 0.996 207 V HN 0.656 nan 8.190 nan 0.000 0.425 208 W N 4.862 126.207 121.300 0.074 0.000 2.417 208 W HA 0.586 5.246 4.660 0.000 0.000 0.315 208 W C -0.348 176.144 176.519 -0.045 0.000 1.045 208 W CA -0.688 56.686 57.345 0.049 0.000 1.221 208 W CB 1.915 31.441 29.460 0.111 0.000 1.309 208 W HN 0.401 nan 8.180 nan 0.000 0.453 209 M N 2.905 122.567 119.600 0.104 0.000 2.277 209 M HA 0.557 5.037 4.480 0.000 0.000 0.350 209 M C 0.088 176.295 176.300 -0.155 0.000 1.180 209 M CA -0.168 55.145 55.300 0.022 0.000 1.103 209 M CB 1.442 34.107 32.600 0.108 0.000 1.577 209 M HN 0.349 nan 8.290 nan 0.000 0.459 210 A N 3.011 125.749 122.820 -0.137 0.000 2.393 210 A HA 0.833 5.153 4.320 0.000 0.000 0.306 210 A C -1.136 176.366 177.584 -0.137 0.000 1.050 210 A CA -0.638 51.282 52.037 -0.195 0.000 0.724 210 A CB 1.396 20.451 19.000 0.092 0.000 1.248 210 A HN 0.779 nan 8.150 nan 0.000 0.424 211 N N 0.177 118.752 118.700 -0.208 0.000 2.710 211 N HA 0.290 5.030 4.740 0.000 0.000 0.257 211 N C -1.025 174.453 175.510 -0.052 0.000 1.327 211 N CA -0.577 52.458 53.050 -0.025 0.000 0.861 211 N CB 1.726 40.280 38.487 0.111 0.000 1.532 211 N HN 0.582 nan 8.380 nan 0.000 0.499 212 R N 1.564 122.057 120.500 -0.012 0.000 4.609 212 R HA 0.259 4.599 4.340 0.000 0.000 0.235 212 R C -0.122 176.176 176.300 -0.004 0.000 1.836 212 R CA 0.003 56.078 56.100 -0.042 0.000 1.564 212 R CB -0.420 29.868 30.300 -0.020 0.000 1.382 212 R HN 0.551 nan 8.270 nan 0.000 0.776 213 R N -2.043 118.475 120.500 0.030 0.000 2.993 213 R HA 0.206 4.546 4.340 0.000 0.000 0.288 213 R C -1.417 174.965 176.300 0.136 0.000 0.982 213 R CA -1.078 55.059 56.100 0.061 0.000 0.832 213 R CB 0.536 30.881 30.300 0.075 0.000 1.340 213 R HN -0.168 nan 8.270 nan 0.000 0.516 214 E N 0.789 121.023 120.200 0.057 0.000 2.345 214 E HA 0.363 4.713 4.350 0.000 0.000 0.259 214 E C -2.187 174.317 176.600 -0.161 0.000 1.117 214 E CA -1.939 54.442 56.400 -0.032 0.000 0.913 214 E CB 0.642 30.306 29.700 -0.060 0.000 1.057 214 E HN 0.362 nan 8.360 nan 0.000 0.432 215 P HA 0.017 nan 4.420 nan 0.000 0.271 215 P C -0.114 177.063 177.300 -0.204 0.000 1.218 215 P CA -0.001 62.812 63.100 -0.479 0.000 0.780 215 P CB 0.295 31.579 31.700 -0.693 0.000 0.901 216 T N -1.658 112.822 114.554 -0.125 0.000 2.726 216 T HA 0.086 4.436 4.350 0.000 0.000 0.294 216 T C 1.230 175.875 174.700 -0.091 0.000 1.013 216 T CA -0.376 61.682 62.100 -0.070 0.000 0.996 216 T CB 0.458 69.291 68.868 -0.059 0.000 1.016 216 T HN 0.459 nan 8.240 nan 0.000 0.529 217 E N -0.432 119.731 120.200 -0.061 0.000 2.097 217 E HA -0.154 4.197 4.350 0.000 0.000 0.196 217 E C 2.017 178.575 176.600 -0.070 0.000 1.000 217 E CA 1.284 57.648 56.400 -0.061 0.000 0.804 217 E CB -0.242 29.434 29.700 -0.039 0.000 0.740 217 E HN 0.527 nan 8.360 nan 0.000 0.454 218 V N 1.005 120.879 119.914 -0.068 0.000 2.295 218 V HA -0.260 3.860 4.120 0.000 0.000 0.246 218 V C 2.021 178.061 176.094 -0.090 0.000 1.049 218 V CA 2.263 64.520 62.300 -0.071 0.000 1.024 218 V CB -0.504 31.280 31.823 -0.064 0.000 0.648 218 V HN 0.292 nan 8.190 nan 0.000 0.447 219 E N -0.402 119.739 120.200 -0.099 0.000 2.150 219 E HA -0.277 4.073 4.350 0.000 0.000 0.193 219 E C 2.229 178.745 176.600 -0.140 0.000 0.985 219 E CA 1.162 57.497 56.400 -0.109 0.000 0.814 219 E CB -0.156 29.481 29.700 -0.106 0.000 0.752 219 E HN 0.485 nan 8.360 nan 0.000 0.466 220 Q N 0.375 120.083 119.800 -0.154 0.000 2.119 220 Q HA -0.112 4.229 4.340 0.000 0.000 0.201 220 Q C 1.955 177.887 176.000 -0.114 0.000 0.972 220 Q CA 1.785 57.499 55.803 -0.148 0.000 0.847 220 Q CB -0.316 28.340 28.738 -0.136 0.000 0.903 220 Q HN 0.145 nan 8.270 nan 0.000 0.433 221 T N -0.494 114.000 114.554 -0.100 0.000 2.746 221 T HA -0.101 4.249 4.350 0.000 0.000 0.267 221 T C 1.752 176.380 174.700 -0.119 0.000 1.039 221 T CA 1.383 63.429 62.100 -0.090 0.000 1.142 221 T CB -0.343 68.481 68.868 -0.074 0.000 0.866 221 T HN 0.093 nan 8.240 nan 0.000 0.444 222 V N 1.327 121.154 119.914 -0.144 0.000 2.295 222 V HA -0.154 3.967 4.120 0.000 0.000 0.246 222 V C 2.382 178.358 176.094 -0.196 0.000 1.049 222 V CA 1.484 63.663 62.300 -0.202 0.000 1.024 222 V CB -0.633 31.073 31.823 -0.194 0.000 0.648 222 V HN 0.458 nan 8.190 nan 0.000 0.447 223 I N 0.068 120.553 120.570 -0.143 0.000 2.113 223 I HA -0.306 3.864 4.170 0.000 0.000 0.242 223 I C 2.755 178.797 176.117 -0.126 0.000 1.064 223 I CA 2.286 63.511 61.300 -0.123 0.000 1.320 223 I CB -0.453 37.488 38.000 -0.099 0.000 1.028 223 I HN 0.438 nan 8.210 nan 0.000 0.406 224 E N 1.055 121.190 120.200 -0.109 0.000 2.047 224 E HA -0.278 4.072 4.350 0.000 0.000 0.191 224 E C 2.035 178.589 176.600 -0.077 0.000 0.987 224 E CA 1.678 58.029 56.400 -0.083 0.000 0.799 224 E CB -0.112 29.549 29.700 -0.066 0.000 0.752 224 E HN 0.562 nan 8.360 nan 0.000 0.449 225 E N -0.323 119.821 120.200 -0.093 0.000 2.158 225 E HA -0.091 4.259 4.350 0.000 0.000 0.191 225 E C 1.715 178.274 176.600 -0.068 0.000 0.982 225 E CA 1.533 57.904 56.400 -0.049 0.000 0.823 225 E CB 0.073 29.752 29.700 -0.036 0.000 0.766 225 E HN 0.365 nan 8.360 nan 0.000 0.468 226 T N -2.098 112.304 114.554 -0.253 0.000 3.060 226 T HA 0.142 4.492 4.350 0.000 0.000 0.249 226 T C 0.420 175.015 174.700 -0.175 0.000 1.079 226 T CA -0.155 61.709 62.100 -0.394 0.000 1.013 226 T CB -0.009 68.433 68.868 -0.711 0.000 0.975 226 T HN 0.054 nan 8.240 nan 0.000 0.518 227 K N 1.561 121.884 120.400 -0.129 0.000 3.244 227 K HA -0.117 4.203 4.320 0.000 0.000 0.270 227 K C -0.752 175.749 176.600 -0.165 0.000 1.016 227 K CA 0.443 56.663 56.287 -0.112 0.000 0.754 227 K CB -2.149 30.314 32.500 -0.063 0.000 1.326 227 K HN 0.474 nan 8.250 nan 0.000 0.465 228 T N 1.025 115.464 114.554 -0.190 0.000 2.895 228 T HA 0.298 4.648 4.350 0.000 0.000 0.283 228 T C 0.240 174.782 174.700 -0.263 0.000 1.014 228 T CA -0.880 61.082 62.100 -0.230 0.000 1.037 228 T CB 1.000 69.762 68.868 -0.177 0.000 1.006 228 T HN 0.166 nan 8.240 nan 0.000 0.468 229 N N 1.190 119.614 118.700 -0.459 0.000 2.508 229 N HA 0.338 5.078 4.740 0.000 0.000 0.285 229 N C -1.268 174.146 175.510 -0.159 0.000 1.144 229 N CA -0.318 52.423 53.050 -0.516 0.000 0.978 229 N CB 1.490 39.104 38.487 -1.455 0.000 1.180 229 N HN 0.605 nan 8.380 nan 0.000 0.484 230 Y N 0.865 121.116 120.300 -0.082 0.000 2.477 230 Y HA 0.373 4.924 4.550 0.000 0.000 0.347 230 Y C -1.605 174.435 175.900 0.235 0.000 0.981 230 Y CA -0.990 57.150 58.100 0.067 0.000 1.033 230 Y CB 1.270 39.732 38.460 0.003 0.000 1.245 230 Y HN 0.488 nan 8.280 nan 0.000 0.455 231 Y N 6.157 126.153 120.300 -0.506 0.000 2.373 231 Y HA 0.394 4.944 4.550 0.000 0.000 0.336 231 Y C -1.150 174.457 175.900 -0.489 0.000 0.979 231 Y CA -1.185 56.754 58.100 -0.269 0.000 1.080 231 Y CB 1.073 39.493 38.460 -0.067 0.000 1.190 231 Y HN 0.708 nan 8.280 nan 0.000 0.446 232 N N 3.079 121.339 118.700 -0.734 0.000 2.406 232 N HA 0.053 4.793 4.740 0.000 0.000 0.251 232 N C -0.058 174.855 175.510 -0.995 0.000 1.069 232 N CA 0.388 53.096 53.050 -0.570 0.000 0.947 232 N CB 0.960 39.310 38.487 -0.229 0.000 1.111 232 N HN 0.673 nan 8.380 nan 0.000 0.497 233 S N 1.253 116.539 115.700 -0.690 0.000 2.614 233 S HA 0.076 4.547 4.470 0.000 0.000 0.230 233 S C 1.343 175.723 174.600 -0.367 0.000 0.952 233 S CA -0.431 57.365 58.200 -0.673 0.000 0.949 233 S CB 0.001 62.806 63.200 -0.657 0.000 0.786 233 S HN 0.365 nan 8.310 nan 0.000 0.478 234 S N 3.014 118.548 115.700 -0.278 0.000 2.400 234 S HA -0.010 4.461 4.470 0.000 0.000 0.232 234 S C 1.182 175.718 174.600 -0.106 0.000 1.025 234 S CA 1.042 59.156 58.200 -0.143 0.000 0.993 234 S CB -0.263 62.870 63.200 -0.112 0.000 0.808 234 S HN 0.640 nan 8.310 nan 0.000 0.478 235 N N 0.635 119.259 118.700 -0.127 0.000 2.338 235 N HA 0.337 5.077 4.740 0.000 0.000 0.251 235 N C 0.450 175.941 175.510 -0.032 0.000 1.199 235 N CA 0.517 53.531 53.050 -0.062 0.000 0.879 235 N CB 0.998 39.456 38.487 -0.047 0.000 1.159 235 N HN 0.417 nan 8.380 nan 0.000 0.514 236 G N 0.445 109.211 108.800 -0.056 0.000 2.660 236 G HA2 -0.271 3.689 3.960 0.000 0.000 0.247 236 G HA3 -0.271 3.689 3.960 0.000 0.000 0.247 236 G C -0.439 174.453 174.900 -0.013 0.000 1.328 236 G CA -0.571 44.548 45.100 0.033 0.000 0.884 236 G HN 0.279 nan 8.290 nan 0.000 0.531 237 Y N 0.066 120.440 120.300 0.124 0.000 2.481 237 Y HA 0.223 4.773 4.550 0.000 0.000 0.247 237 Y C 2.245 178.137 175.900 -0.014 0.000 1.151 237 Y CA 0.560 58.707 58.100 0.078 0.000 1.238 237 Y CB 0.577 39.025 38.460 -0.021 0.000 1.179 237 Y HN 0.480 nan 8.280 nan 0.000 0.524 238 D N 0.803 121.284 120.400 0.135 0.000 2.133 238 D HA -0.188 4.452 4.640 0.000 0.000 0.195 238 D C 1.825 178.146 176.300 0.036 0.000 0.997 238 D CA 1.470 55.510 54.000 0.066 0.000 0.840 238 D CB 0.089 40.923 40.800 0.056 0.000 0.947 238 D HN 0.239 nan 8.370 nan 0.000 0.452 239 K N -0.129 120.317 120.400 0.077 0.000 2.097 239 K HA -0.100 4.220 4.320 0.000 0.000 0.205 239 K C 2.078 178.661 176.600 -0.029 0.000 1.050 239 K CA 0.264 56.597 56.287 0.076 0.000 0.938 239 K CB -0.247 32.361 32.500 0.180 0.000 0.718 239 K HN 0.107 nan 8.250 nan 0.000 0.442 240 L N 2.028 123.084 121.223 -0.278 0.000 2.017 240 L HA -0.170 4.170 4.340 0.000 0.000 0.208 240 L C 2.343 179.074 176.870 -0.233 0.000 1.073 240 L CA 1.839 56.368 54.840 -0.518 0.000 0.745 240 L CB -0.407 40.977 42.059 -1.126 0.000 0.894 240 L HN 0.004 nan 8.230 nan 0.000 0.432 241 K N -0.784 119.535 120.400 -0.135 0.000 2.063 241 K HA -0.217 4.103 4.320 0.000 0.000 0.208 241 K C 1.732 178.274 176.600 -0.096 0.000 1.048 241 K CA 1.868 58.100 56.287 -0.091 0.000 0.928 241 K CB -0.168 32.308 32.500 -0.041 0.000 0.713 241 K HN 0.377 nan 8.250 nan 0.000 0.442 242 D N -0.287 120.074 120.400 -0.064 0.000 2.144 242 D HA -0.138 4.502 4.640 0.000 0.000 0.199 242 D C 1.932 178.199 176.300 -0.055 0.000 0.984 242 D CA 1.246 55.219 54.000 -0.046 0.000 0.834 242 D CB -0.173 40.617 40.800 -0.016 0.000 0.955 242 D HN 0.193 nan 8.370 nan 0.000 0.465 243 S N -0.432 115.232 115.700 -0.061 0.000 2.404 243 S HA -0.056 4.414 4.470 0.000 0.000 0.223 243 S C 1.888 176.436 174.600 -0.086 0.000 1.040 243 S CA 1.145 59.319 58.200 -0.042 0.000 0.957 243 S CB 0.058 63.263 63.200 0.009 0.000 0.826 243 S HN 0.150 nan 8.310 nan 0.000 0.491 244 V N -1.937 117.867 119.914 -0.183 0.000 3.523 244 V HA 0.616 4.737 4.120 0.000 0.000 0.255 244 V C 1.314 177.167 176.094 -0.402 0.000 1.226 244 V CA 0.787 62.891 62.300 -0.327 0.000 1.092 244 V CB -0.793 30.659 31.823 -0.618 0.000 0.817 244 V HN 0.793 nan 8.190 nan 0.000 0.458 245 G N 1.155 109.766 108.800 -0.315 0.000 2.499 245 G HA2 -0.185 3.775 3.960 0.000 0.000 0.232 245 G HA3 -0.185 3.775 3.960 0.000 0.000 0.232 245 G C -0.328 174.346 174.900 -0.376 0.000 1.251 245 G CA 0.138 45.065 45.100 -0.289 0.000 0.917 245 G HN 0.695 nan 8.290 nan 0.000 0.580 246 K N -0.766 119.427 120.400 -0.345 0.000 2.132 246 K HA 0.699 5.019 4.320 0.000 0.000 0.241 246 K C -0.917 175.402 176.600 -0.468 0.000 1.000 246 K CA -0.432 55.706 56.287 -0.249 0.000 0.911 246 K CB 1.081 33.516 32.500 -0.107 0.000 1.093 246 K HN 0.266 nan 8.250 nan 0.000 0.460 247 F N 0.406 120.251 119.950 -0.175 0.000 2.508 247 F HA 0.176 4.703 4.527 0.000 0.000 0.325 247 F C 1.205 176.966 175.800 -0.064 0.000 1.090 247 F CA -0.498 57.407 58.000 -0.158 0.000 0.945 247 F CB 1.630 40.518 39.000 -0.186 0.000 1.156 247 F HN 0.552 nan 8.300 nan 0.000 0.463 248 D N 1.030 121.508 120.400 0.131 0.000 2.194 248 D HA 0.025 4.665 4.640 0.000 0.000 0.204 248 D C -0.016 176.444 176.300 0.266 0.000 0.964 248 D CA 1.352 55.486 54.000 0.223 0.000 0.846 248 D CB 0.624 41.552 40.800 0.213 0.000 0.962 248 D HN 0.042 nan 8.370 nan 0.000 0.490 249 V N 1.417 121.439 119.914 0.179 0.000 2.760 249 V HA 0.389 4.509 4.120 0.000 0.000 0.309 249 V C -0.436 175.652 176.094 -0.011 0.000 1.077 249 V CA -0.735 61.619 62.300 0.091 0.000 0.910 249 V CB 2.899 34.752 31.823 0.050 0.000 1.008 249 V HN -0.099 nan 8.190 nan 0.000 0.424 250 I N 4.933 125.467 120.570 -0.059 0.000 2.498 250 I HA 0.511 4.681 4.170 0.000 0.000 0.290 250 I C -1.084 174.937 176.117 -0.160 0.000 1.032 250 I CA -0.626 60.576 61.300 -0.163 0.000 1.073 250 I CB 2.133 40.015 38.000 -0.197 0.000 1.251 250 I HN 0.334 nan 8.210 nan 0.000 0.426 251 I N 4.404 124.838 120.570 -0.226 0.000 2.362 251 I HA 0.208 4.378 4.170 0.000 0.000 0.289 251 I C -0.356 175.605 176.117 -0.260 0.000 0.994 251 I CA -0.323 60.790 61.300 -0.311 0.000 1.158 251 I CB 1.484 39.107 38.000 -0.628 0.000 1.315 251 I HN 0.526 nan 8.210 nan 0.000 0.451 252 D N 6.181 126.472 120.400 -0.182 0.000 2.365 252 D HA 0.400 5.041 4.640 0.000 0.000 0.237 252 D C 0.283 176.537 176.300 -0.077 0.000 1.190 252 D CA -0.106 53.825 54.000 -0.115 0.000 0.867 252 D CB 1.091 41.846 40.800 -0.075 0.000 1.050 252 D HN 0.627 nan 8.370 nan 0.000 0.491 253 A N 3.158 125.936 122.820 -0.070 0.000 2.793 253 A HA 0.224 4.544 4.320 0.000 0.000 0.301 253 A C 1.322 178.938 177.584 0.054 0.000 1.172 253 A CA 0.030 52.077 52.037 0.016 0.000 0.973 253 A CB -0.210 18.767 19.000 -0.039 0.000 1.164 253 A HN 0.558 nan 8.150 nan 0.000 0.542 254 T N -4.386 110.192 114.554 0.039 0.000 3.004 254 T HA 0.348 4.699 4.350 0.000 0.000 0.243 254 T C 1.564 176.303 174.700 0.065 0.000 1.020 254 T CA 1.153 63.282 62.100 0.048 0.000 1.145 254 T CB -0.511 68.378 68.868 0.035 0.000 0.876 254 T HN 1.685 nan 8.240 nan 0.000 0.449 255 G N 1.978 110.814 108.800 0.060 0.000 2.273 255 G HA2 0.100 4.060 3.960 0.000 0.000 0.280 255 G HA3 0.100 4.060 3.960 0.000 0.000 0.280 255 G C 0.214 175.157 174.900 0.072 0.000 1.047 255 G CA 0.324 45.473 45.100 0.080 0.000 0.869 255 G HN 1.175 nan 8.290 nan 0.000 0.502 256 A N -1.086 121.766 122.820 0.054 0.000 2.468 256 A HA 0.764 5.084 4.320 0.000 0.000 0.270 256 A C 0.303 177.910 177.584 0.039 0.000 1.217 256 A CA 0.089 52.154 52.037 0.048 0.000 0.908 256 A CB 0.644 19.672 19.000 0.046 0.000 1.423 256 A HN 0.363 nan 8.150 nan 0.000 0.459 257 D N 0.141 120.562 120.400 0.034 0.000 2.488 257 D HA 0.069 4.709 4.640 0.000 0.000 0.238 257 D C 1.602 177.915 176.300 0.021 0.000 1.138 257 D CA 0.638 54.655 54.000 0.028 0.000 0.873 257 D CB 1.080 41.895 40.800 0.026 0.000 1.183 257 D HN 0.456 nan 8.370 nan 0.000 0.458 258 V N 1.916 121.840 119.914 0.018 0.000 3.026 258 V HA -0.216 3.904 4.120 0.000 0.000 0.265 258 V C 1.517 177.612 176.094 0.001 0.000 1.121 258 V CA 1.415 63.720 62.300 0.008 0.000 1.142 258 V CB -0.848 30.980 31.823 0.009 0.000 0.730 258 V HN 0.428 nan 8.190 nan 0.000 0.503 259 N N 0.324 119.028 118.700 0.007 0.000 2.520 259 N HA -0.029 4.711 4.740 0.000 0.000 0.185 259 N C 1.492 177.004 175.510 0.003 0.000 1.068 259 N CA 1.110 54.163 53.050 0.006 0.000 0.911 259 N CB -0.371 38.124 38.487 0.013 0.000 0.961 259 N HN 0.567 nan 8.380 nan 0.000 0.446 260 I N 0.867 121.440 120.570 0.005 0.000 2.248 260 I HA -0.239 3.931 4.170 0.000 0.000 0.248 260 I C 1.450 177.531 176.117 -0.060 0.000 1.107 260 I CA 1.353 62.651 61.300 -0.004 0.000 1.373 260 I CB -0.141 37.861 38.000 0.005 0.000 1.055 260 I HN 0.188 nan 8.210 nan 0.000 0.418 261 L N -0.097 121.092 121.223 -0.056 0.000 2.083 261 L HA -0.094 4.247 4.340 0.000 0.000 0.209 261 L C 2.552 179.371 176.870 -0.085 0.000 1.083 261 L CA 1.265 56.057 54.840 -0.079 0.000 0.752 261 L CB -1.525 40.502 42.059 -0.054 0.000 0.899 261 L HN 0.411 nan 8.230 nan 0.000 0.433 262 G N 0.169 108.936 108.800 -0.055 0.000 2.432 262 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 262 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 262 G C 1.291 176.154 174.900 -0.061 0.000 1.135 262 G CA 0.999 46.070 45.100 -0.047 0.000 0.767 262 G HN 0.492 nan 8.290 nan 0.000 0.550 263 N N -0.063 118.594 118.700 -0.071 0.000 2.216 263 N HA -0.032 4.708 4.740 0.000 0.000 0.183 263 N C 2.179 177.517 175.510 -0.286 0.000 1.017 263 N CA 1.338 54.340 53.050 -0.080 0.000 0.861 263 N CB 0.020 38.533 38.487 0.044 0.000 0.986 263 N HN 0.339 nan 8.380 nan 0.000 0.428 264 V N -1.663 118.019 119.914 -0.386 0.000 3.307 264 V HA 0.178 4.299 4.120 0.000 0.000 0.253 264 V C 1.785 177.710 176.094 -0.282 0.000 1.149 264 V CA 0.453 62.444 62.300 -0.515 0.000 1.112 264 V CB -0.571 30.898 31.823 -0.589 0.000 0.777 264 V HN 0.171 nan 8.190 nan 0.000 0.464 265 I N 1.170 121.630 120.570 -0.183 0.000 2.194 265 I HA -0.119 4.051 4.170 0.000 0.000 0.246 265 I C -0.153 175.907 176.117 -0.094 0.000 1.093 265 I CA 1.855 63.085 61.300 -0.117 0.000 1.355 265 I CB -1.208 36.741 38.000 -0.084 0.000 1.046 265 I HN 0.374 nan 8.210 nan 0.000 0.413 266 P HA -0.113 nan 4.420 nan 0.000 0.231 266 P C 1.136 178.401 177.300 -0.059 0.000 1.158 266 P CA 1.051 64.112 63.100 -0.066 0.000 0.763 266 P CB 0.037 31.705 31.700 -0.054 0.000 0.805 267 L N -2.227 118.948 121.223 -0.079 0.000 2.607 267 L HA 0.159 4.499 4.340 0.000 0.000 0.228 267 L C 0.666 177.558 176.870 0.037 0.000 1.123 267 L CA 0.011 54.839 54.840 -0.019 0.000 0.890 267 L CB -0.544 41.491 42.059 -0.041 0.000 1.103 267 L HN -0.032 nan 8.230 nan 0.000 0.468 268 L N 0.173 121.390 121.223 -0.010 0.000 2.319 268 L HA 0.555 4.895 4.340 0.000 0.000 0.280 268 L C 0.919 177.798 176.870 0.015 0.000 1.099 268 L CA 0.016 54.865 54.840 0.015 0.000 0.828 268 L CB 0.621 42.672 42.059 -0.013 0.000 1.150 268 L HN 0.101 nan 8.230 nan 0.000 0.442 269 G N 4.512 113.330 108.800 0.030 0.000 2.547 269 G HA2 0.328 4.288 3.960 0.000 0.000 0.291 269 G HA3 0.328 4.288 3.960 0.000 0.000 0.291 269 G C -0.372 174.549 174.900 0.035 0.000 1.211 269 G CA -0.879 44.227 45.100 0.011 0.000 0.950 269 G HN 0.665 nan 8.290 nan 0.000 0.504 270 R N 0.512 121.030 120.500 0.030 0.000 2.583 270 R HA -0.033 4.307 4.340 0.000 0.000 0.274 270 R C 0.256 176.606 176.300 0.083 0.000 0.998 270 R CA 0.483 56.611 56.100 0.046 0.000 1.081 270 R CB 0.105 30.428 30.300 0.038 0.000 0.940 270 R HN 0.662 nan 8.270 nan 0.000 0.413 271 N N -1.165 117.573 118.700 0.063 0.000 2.778 271 N HA -0.160 4.581 4.740 0.000 0.000 0.249 271 N C 0.327 175.857 175.510 0.033 0.000 1.069 271 N CA 1.446 54.525 53.050 0.049 0.000 0.831 271 N CB -1.494 37.051 38.487 0.098 0.000 1.142 271 N HN 0.837 nan 8.380 nan 0.000 0.573 272 G N -0.311 108.527 108.800 0.062 0.000 2.634 272 G HA2 0.485 4.445 3.960 0.000 0.000 0.255 272 G HA3 0.485 4.445 3.960 0.000 0.000 0.255 272 G C -0.129 174.773 174.900 0.004 0.000 1.205 272 G CA -0.108 45.037 45.100 0.075 0.000 0.884 272 G HN 0.114 nan 8.290 nan 0.000 0.549 273 V N 0.846 120.770 119.914 0.017 0.000 2.531 273 V HA 0.343 4.463 4.120 0.000 0.000 0.301 273 V C -0.618 175.478 176.094 0.003 0.000 1.034 273 V CA -0.713 61.580 62.300 -0.012 0.000 0.865 273 V CB 1.525 33.331 31.823 -0.028 0.000 0.995 273 V HN 0.672 nan 8.190 nan 0.000 0.424 274 L N 4.821 126.036 121.223 -0.015 0.000 2.262 274 L HA 0.842 5.182 4.340 0.000 0.000 0.288 274 L C 0.523 177.382 176.870 -0.018 0.000 1.035 274 L CA 0.226 55.046 54.840 -0.032 0.000 0.820 274 L CB 0.937 42.968 42.059 -0.046 0.000 1.204 274 L HN 0.711 nan 8.230 nan 0.000 0.424 275 G N 6.469 115.258 108.800 -0.019 0.000 2.329 275 G HA2 0.477 4.438 3.960 0.000 0.000 0.309 275 G HA3 0.477 4.438 3.960 0.000 0.000 0.309 275 G C -0.685 174.207 174.900 -0.013 0.000 1.110 275 G CA -0.590 44.517 45.100 0.012 0.000 0.923 275 G HN 0.612 nan 8.290 nan 0.000 0.430 276 L N 3.300 124.526 121.223 0.004 0.000 2.268 276 L HA 0.334 4.674 4.340 0.000 0.000 0.289 276 L C 0.512 177.379 176.870 -0.005 0.000 1.064 276 L CA -0.517 54.312 54.840 -0.018 0.000 0.824 276 L CB 0.860 42.901 42.059 -0.031 0.000 1.202 276 L HN 0.682 nan 8.230 nan 0.000 0.433 277 F N 1.503 121.348 119.950 -0.174 0.000 2.557 277 F HA 0.380 4.907 4.527 0.000 0.000 0.278 277 F C 1.660 177.222 175.800 -0.397 0.000 1.051 277 F CA -0.098 57.782 58.000 -0.200 0.000 1.357 277 F CB 0.429 39.407 39.000 -0.035 0.000 1.104 277 F HN 0.407 nan 8.300 nan 0.000 0.654 278 G N 0.581 109.334 108.800 -0.079 0.000 2.594 278 G HA2 0.182 4.142 3.960 0.000 0.000 0.243 278 G HA3 0.182 4.142 3.960 0.000 0.000 0.243 278 G C -1.187 173.490 174.900 -0.372 0.000 1.229 278 G CA -0.402 44.588 45.100 -0.184 0.000 0.843 278 G HN 0.193 nan 8.290 nan 0.000 0.578 279 F N 1.203 121.146 119.950 -0.011 0.000 2.303 279 F HA 0.265 4.793 4.527 0.000 0.000 0.368 279 F C 0.973 176.770 175.800 -0.005 0.000 1.105 279 F CA -0.650 57.332 58.000 -0.030 0.000 1.153 279 F CB 1.103 40.075 39.000 -0.047 0.000 1.362 279 F HN 0.217 nan 8.300 nan 0.000 0.511 280 S N 0.934 116.718 115.700 0.140 0.000 2.562 280 S HA 0.127 4.598 4.470 0.000 0.000 0.281 280 S C 0.997 175.648 174.600 0.087 0.000 1.333 280 S CA -0.222 58.032 58.200 0.089 0.000 1.052 280 S CB 0.870 64.102 63.200 0.053 0.000 0.884 280 S HN 0.763 nan 8.310 nan 0.000 0.506 281 T N -1.762 112.830 114.554 0.064 0.000 3.231 281 T HA 0.406 4.756 4.350 0.000 0.000 0.292 281 T C -0.037 174.682 174.700 0.031 0.000 1.001 281 T CA -0.158 61.968 62.100 0.044 0.000 0.920 281 T CB -0.309 68.584 68.868 0.041 0.000 1.140 281 T HN 0.611 nan 8.240 nan 0.000 0.525 282 S N -0.715 115.003 115.700 0.031 0.000 2.550 282 S HA 0.813 5.284 4.470 0.000 0.000 0.270 282 S C 0.037 174.649 174.600 0.021 0.000 1.145 282 S CA -0.276 57.938 58.200 0.023 0.000 0.852 282 S CB 1.361 64.575 63.200 0.024 0.000 1.119 282 S HN 1.684 nan 8.310 nan 0.000 0.465 283 G N 0.359 109.169 108.800 0.017 0.000 2.662 283 G HA2 0.330 4.290 3.960 0.000 0.000 0.686 283 G HA3 0.330 4.290 3.960 0.000 0.000 0.686 283 G C -0.523 174.384 174.900 0.012 0.000 1.271 283 G CA -0.315 44.793 45.100 0.015 0.000 0.816 283 G HN 1.877 nan 8.290 nan 0.000 0.608 284 S N -1.256 114.451 115.700 0.011 0.000 2.614 284 S HA 0.665 5.135 4.470 0.000 0.000 0.288 284 S C -0.604 174.001 174.600 0.008 0.000 1.137 284 S CA 0.112 58.318 58.200 0.009 0.000 0.992 284 S CB 1.750 64.955 63.200 0.009 0.000 1.026 284 S HN 2.032 nan 8.310 nan 0.000 0.486 285 V N 7.079 126.996 119.914 0.005 0.000 2.370 285 V HA 0.712 4.832 4.120 0.000 0.000 0.283 285 V C -2.296 173.799 176.094 0.002 0.000 1.023 285 V CA -1.906 60.395 62.300 0.002 0.000 0.857 285 V CB 1.370 33.191 31.823 -0.004 0.000 0.985 285 V HN 0.874 nan 8.190 nan 0.000 0.443 286 P HA 0.389 nan 4.420 nan 0.000 0.287 286 P C -1.194 176.106 177.300 0.000 0.000 1.281 286 P CA -0.324 62.779 63.100 0.006 0.000 0.781 286 P CB 0.955 32.660 31.700 0.009 0.000 0.903 287 L N 4.173 125.399 121.223 0.004 0.000 2.294 287 L HA 0.251 4.592 4.340 0.000 0.000 0.283 287 L C 0.576 177.453 176.870 0.012 0.000 1.015 287 L CA -0.530 54.309 54.840 -0.002 0.000 0.831 287 L CB 1.523 43.580 42.059 -0.002 0.000 1.217 287 L HN 0.526 nan 8.230 nan 0.000 0.420 288 D N 2.536 122.932 120.400 -0.006 0.000 2.387 288 D HA -0.019 4.621 4.640 0.000 0.000 0.251 288 D C 1.021 177.316 176.300 -0.008 0.000 1.141 288 D CA -0.312 53.697 54.000 0.015 0.000 0.987 288 D CB 0.793 41.574 40.800 -0.032 0.000 1.116 288 D HN 0.515 nan 8.370 nan 0.000 0.491 289 Y N -0.232 120.069 120.300 0.002 0.000 2.274 289 Y HA -0.072 4.478 4.550 0.000 0.000 0.290 289 Y C 1.997 177.902 175.900 0.009 0.000 1.145 289 Y CA 1.108 59.210 58.100 0.003 0.000 1.203 289 Y CB -0.452 38.010 38.460 0.003 0.000 0.984 289 Y HN 0.214 nan 8.280 nan 0.000 0.533 290 K N 0.393 120.331 120.400 -0.770 0.000 2.026 290 K HA -0.114 4.206 4.320 0.000 0.000 0.208 290 K C 2.090 178.579 176.600 -0.184 0.000 1.048 290 K CA 2.078 58.079 56.287 -0.476 0.000 0.929 290 K CB -0.400 31.795 32.500 -0.508 0.000 0.713 290 K HN 0.352 nan 8.250 nan 0.000 0.439 291 T N 1.746 116.207 114.554 -0.155 0.000 2.708 291 T HA -0.097 4.253 4.350 0.000 0.000 0.266 291 T C 1.852 176.529 174.700 -0.039 0.000 1.037 291 T CA 1.117 63.170 62.100 -0.079 0.000 1.146 291 T CB -0.168 68.659 68.868 -0.068 0.000 0.865 291 T HN 0.087 nan 8.240 nan 0.000 0.435 292 L N 0.587 121.796 121.223 -0.023 0.000 2.156 292 L HA -0.042 4.299 4.340 0.000 0.000 0.208 292 L C 2.887 179.759 176.870 0.004 0.000 1.095 292 L CA 1.098 55.937 54.840 -0.001 0.000 0.770 292 L CB -0.453 41.616 42.059 0.017 0.000 0.914 292 L HN 0.277 nan 8.230 nan 0.000 0.439 293 Q N 0.077 119.889 119.800 0.021 0.000 2.124 293 Q HA -0.275 4.065 4.340 0.000 0.000 0.202 293 Q C 2.075 178.114 176.000 0.065 0.000 0.977 293 Q CA 1.801 57.623 55.803 0.031 0.000 0.850 293 Q CB 0.145 28.942 28.738 0.099 0.000 0.901 293 Q HN 0.390 nan 8.270 nan 0.000 0.429 294 E N 0.637 120.879 120.200 0.070 0.000 2.077 294 E HA -0.184 4.166 4.350 0.000 0.000 0.193 294 E C 1.669 178.305 176.600 0.059 0.000 0.989 294 E CA 1.372 57.824 56.400 0.086 0.000 0.800 294 E CB -0.372 29.344 29.700 0.025 0.000 0.746 294 E HN 0.459 nan 8.360 nan 0.000 0.452 295 I N -0.151 120.430 120.570 0.018 0.000 2.163 295 I HA -0.293 3.877 4.170 0.000 0.000 0.243 295 I C 2.247 178.364 176.117 -0.001 0.000 1.085 295 I CA 1.075 62.377 61.300 0.004 0.000 1.347 295 I CB -0.205 37.790 38.000 -0.009 0.000 1.044 295 I HN 0.086 nan 8.210 nan 0.000 0.408 296 V N -0.022 119.876 119.914 -0.027 0.000 2.295 296 V HA -0.347 3.773 4.120 0.000 0.000 0.246 296 V C 2.220 178.281 176.094 -0.054 0.000 1.049 296 V CA 2.199 64.456 62.300 -0.073 0.000 1.024 296 V CB -0.969 30.763 31.823 -0.150 0.000 0.648 296 V HN 0.453 nan 8.190 nan 0.000 0.447 297 H N 0.103 119.173 119.070 0.001 0.000 2.491 297 H HA -0.075 4.481 4.556 0.000 0.000 0.290 297 H C 1.942 177.270 175.328 0.000 0.000 1.050 297 H CA 1.548 57.597 56.048 0.001 0.000 1.309 297 H CB 0.164 29.927 29.762 0.001 0.000 1.392 297 H HN 0.631 nan 8.280 nan 0.000 0.554 298 T N -3.222 111.398 114.554 0.111 0.000 3.132 298 T HA 0.080 4.430 4.350 0.000 0.000 0.274 298 T C 0.256 174.979 174.700 0.038 0.000 1.011 298 T CA -0.425 61.716 62.100 0.068 0.000 0.899 298 T CB 0.054 68.954 68.868 0.052 0.000 1.089 298 T HN 0.328 nan 8.240 nan 0.000 0.543 299 N N 1.406 120.121 118.700 0.025 0.000 2.735 299 N HA -0.142 4.599 4.740 0.000 0.000 0.248 299 N C -0.550 174.954 175.510 -0.010 0.000 1.083 299 N CA 0.687 53.739 53.050 0.003 0.000 0.703 299 N CB -1.007 37.482 38.487 0.003 0.000 1.005 299 N HN 0.634 nan 8.380 nan 0.000 0.550 300 K N 0.483 120.880 120.400 -0.005 0.000 2.202 300 K HA 0.348 4.669 4.320 0.000 0.000 0.264 300 K C 0.601 177.186 176.600 -0.024 0.000 1.010 300 K CA 0.225 56.505 56.287 -0.013 0.000 0.940 300 K CB 1.087 33.584 32.500 -0.005 0.000 0.983 300 K HN 0.033 nan 8.250 nan 0.000 0.475 301 T N 1.598 116.134 114.554 -0.031 0.000 2.893 301 T HA 0.560 4.910 4.350 0.000 0.000 0.293 301 T C -1.122 173.566 174.700 -0.021 0.000 1.027 301 T CA -0.750 61.333 62.100 -0.029 0.000 0.988 301 T CB 0.596 69.438 68.868 -0.043 0.000 1.043 301 T HN 0.371 nan 8.240 nan 0.000 0.461 302 I N 5.022 125.584 120.570 -0.013 0.000 2.406 302 I HA 0.554 4.724 4.170 0.000 0.000 0.290 302 I C -0.654 175.464 176.117 0.003 0.000 0.999 302 I CA -0.810 60.485 61.300 -0.009 0.000 1.124 302 I CB 1.761 39.754 38.000 -0.011 0.000 1.289 302 I HN 0.512 nan 8.210 nan 0.000 0.441 303 I N 4.622 125.198 120.570 0.011 0.000 2.533 303 I HA 0.444 4.614 4.170 0.000 0.000 0.290 303 I C 0.383 176.515 176.117 0.026 0.000 1.056 303 I CA -0.668 60.648 61.300 0.027 0.000 1.057 303 I CB 2.147 40.175 38.000 0.047 0.000 1.240 303 I HN 0.603 nan 8.210 nan 0.000 0.423 304 G N 6.605 115.416 108.800 0.018 0.000 2.339 304 G HA2 0.627 4.587 3.960 0.000 0.000 0.287 304 G HA3 0.627 4.587 3.960 0.000 0.000 0.287 304 G C -0.749 174.143 174.900 -0.013 0.000 1.163 304 G CA -0.326 44.770 45.100 -0.005 0.000 0.872 304 G HN 0.447 nan 8.290 nan 0.000 0.464 305 L N 2.708 123.916 121.223 -0.025 0.000 2.325 305 L HA 0.661 5.001 4.340 0.000 0.000 0.281 305 L C -0.453 176.326 176.870 -0.153 0.000 1.004 305 L CA -0.939 53.910 54.840 0.015 0.000 0.823 305 L CB 2.018 44.228 42.059 0.252 0.000 1.236 305 L HN 0.332 nan 8.230 nan 0.000 0.415 306 V N 4.305 124.117 119.914 -0.170 0.000 2.891 306 V HA 0.471 4.591 4.120 0.000 0.000 0.304 306 V C -0.807 175.178 176.094 -0.182 0.000 1.171 306 V CA -0.403 61.761 62.300 -0.227 0.000 0.943 306 V CB 2.081 33.811 31.823 -0.155 0.000 1.037 306 V HN 0.967 nan 8.190 nan 0.000 0.427 307 N N 3.241 121.868 118.700 -0.121 0.000 3.886 307 N HA -0.121 4.619 4.740 0.000 0.000 0.294 307 N C -0.286 175.204 175.510 -0.032 0.000 2.109 307 N CA 0.812 53.818 53.050 -0.072 0.000 2.630 307 N CB -0.139 38.262 38.487 -0.142 0.000 0.502 307 N HN 1.230 nan 8.380 nan 0.000 0.624 308 G N 2.198 111.032 108.800 0.057 0.000 2.412 308 G HA2 0.539 4.499 3.960 0.000 0.000 0.318 308 G HA3 0.539 4.499 3.960 0.000 0.000 0.318 308 G C -0.476 174.702 174.900 0.463 0.000 1.146 308 G CA -0.219 44.975 45.100 0.155 0.000 0.882 308 G HN 0.583 nan 8.290 nan 0.000 0.501 309 Q N -0.162 120.071 119.800 0.720 0.000 2.814 309 Q HA 0.310 4.650 4.340 0.000 0.000 0.283 309 Q C 1.340 177.583 176.000 0.405 0.000 1.071 309 Q CA -1.000 55.093 55.803 0.483 0.000 0.849 309 Q CB 1.631 30.566 28.738 0.329 0.000 1.437 309 Q HN 0.657 nan 8.270 nan 0.000 0.492 310 K N 0.826 121.293 120.400 0.112 0.000 2.059 310 K HA -0.173 4.148 4.320 0.000 0.000 0.212 310 K C -0.879 175.760 176.600 0.065 0.000 1.050 310 K CA 2.085 58.380 56.287 0.013 0.000 0.927 310 K CB -0.798 31.674 32.500 -0.047 0.000 0.714 310 K HN 0.311 nan 8.250 nan 0.000 0.447 311 P HA -0.158 nan 4.420 nan 0.000 0.218 311 P C 0.475 177.707 177.300 -0.112 0.000 1.148 311 P CA 1.632 64.641 63.100 -0.152 0.000 0.822 311 P CB -0.133 31.390 31.700 -0.296 0.000 0.784 312 H N -2.078 117.110 119.070 0.196 0.000 2.428 312 H HA 0.025 4.582 4.556 0.000 0.000 0.296 312 H C 1.801 177.224 175.328 0.158 0.000 1.062 312 H CA 0.684 56.829 56.048 0.161 0.000 1.350 312 H CB -0.734 29.119 29.762 0.152 0.000 1.403 312 H HN 0.040 nan 8.280 nan 0.000 0.533 313 F N 1.495 121.515 119.950 0.116 0.000 2.134 313 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 313 F C 2.403 178.215 175.800 0.020 0.000 1.097 313 F CA 1.304 59.346 58.000 0.070 0.000 1.264 313 F CB -0.374 38.670 39.000 0.074 0.000 1.001 313 F HN 0.184 nan 8.300 nan 0.000 0.479 314 Q N -0.266 119.654 119.800 0.200 0.000 2.079 314 Q HA -0.232 4.108 4.340 0.000 0.000 0.200 314 Q C 2.209 178.201 176.000 -0.013 0.000 0.974 314 Q CA 1.513 57.359 55.803 0.071 0.000 0.840 314 Q CB -0.413 28.346 28.738 0.036 0.000 0.898 314 Q HN 0.535 nan 8.270 nan 0.000 0.430 315 Q N 0.269 120.062 119.800 -0.012 0.000 2.061 315 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 315 Q C 2.170 178.068 176.000 -0.169 0.000 0.984 315 Q CA 1.417 57.161 55.803 -0.099 0.000 0.846 315 Q CB -0.277 28.483 28.738 0.037 0.000 0.902 315 Q HN 0.386 nan 8.270 nan 0.000 0.421 316 A N 0.341 123.127 122.820 -0.057 0.000 1.908 316 A HA -0.161 4.159 4.320 0.000 0.000 0.218 316 A C 2.341 179.819 177.584 -0.177 0.000 1.181 316 A CA 1.450 53.420 52.037 -0.112 0.000 0.627 316 A CB -0.751 18.181 19.000 -0.114 0.000 0.818 316 A HN 0.227 nan 8.150 nan 0.000 0.445 317 V N -0.318 119.530 119.914 -0.109 0.000 2.343 317 V HA -0.242 3.878 4.120 0.000 0.000 0.247 317 V C 2.594 178.584 176.094 -0.173 0.000 1.051 317 V CA 2.057 64.296 62.300 -0.102 0.000 1.036 317 V CB -0.702 31.103 31.823 -0.030 0.000 0.654 317 V HN 0.399 nan 8.190 nan 0.000 0.451 318 V N -0.398 119.383 119.914 -0.222 0.000 2.343 318 V HA -0.304 3.816 4.120 0.000 0.000 0.247 318 V C 2.188 178.074 176.094 -0.346 0.000 1.051 318 V CA 2.345 64.483 62.300 -0.271 0.000 1.036 318 V CB -0.967 30.665 31.823 -0.318 0.000 0.654 318 V HN 0.663 nan 8.190 nan 0.000 0.451 319 H N -0.572 118.263 119.070 -0.392 0.000 2.357 319 H HA -0.049 4.507 4.556 0.000 0.000 0.301 319 H C 2.301 176.937 175.328 -1.153 0.000 1.082 319 H CA 1.383 56.982 56.048 -0.749 0.000 1.342 319 H CB -0.078 29.205 29.762 -0.799 0.000 1.389 319 H HN 0.266 nan 8.280 nan 0.000 0.511 320 L N 0.260 121.041 121.223 -0.737 0.000 2.042 320 L HA -0.237 4.103 4.340 0.000 0.000 0.210 320 L C 2.829 179.573 176.870 -0.210 0.000 1.076 320 L CA 0.953 55.509 54.840 -0.474 0.000 0.749 320 L CB -0.464 41.462 42.059 -0.221 0.000 0.893 320 L HN 0.356 nan 8.230 nan 0.000 0.432 321 A N 0.032 122.743 122.820 -0.181 0.000 1.908 321 A HA -0.253 4.067 4.320 0.000 0.000 0.218 321 A C 2.547 180.095 177.584 -0.060 0.000 1.181 321 A CA 2.170 54.155 52.037 -0.086 0.000 0.627 321 A CB -0.825 18.126 19.000 -0.082 0.000 0.818 321 A HN 0.538 nan 8.150 nan 0.000 0.445 322 S N -1.522 114.109 115.700 -0.115 0.000 2.382 322 S HA -0.190 4.280 4.470 0.000 0.000 0.228 322 S C 1.728 176.388 174.600 0.100 0.000 1.027 322 S CA 1.314 59.497 58.200 -0.027 0.000 0.991 322 S CB -0.671 62.525 63.200 -0.007 0.000 0.823 322 S HN 0.662 nan 8.310 nan 0.000 0.469 323 W N 2.229 123.525 121.300 -0.007 0.000 2.465 323 W HA 0.273 4.933 4.660 -0.000 0.000 0.268 323 W C 2.190 178.710 176.519 0.003 0.000 1.242 323 W CA -0.123 57.223 57.345 0.002 0.000 1.248 323 W CB -0.744 28.779 29.460 0.106 0.000 1.118 323 W HN 0.415 nan 8.180 nan 0.000 0.587 324 K N -0.577 119.946 120.400 0.204 0.000 2.281 324 K HA -0.116 4.204 4.320 0.000 0.000 0.203 324 K C 1.726 178.369 176.600 0.072 0.000 1.046 324 K CA 1.716 58.073 56.287 0.117 0.000 0.938 324 K CB -0.115 32.429 32.500 0.073 0.000 0.737 324 K HN 0.049 nan 8.250 nan 0.000 0.458 325 T N 0.688 115.271 114.554 0.048 0.000 3.045 325 T HA 0.117 4.467 4.350 0.000 0.000 0.239 325 T C 1.811 176.485 174.700 -0.044 0.000 1.008 325 T CA 0.217 62.320 62.100 0.005 0.000 1.143 325 T CB 0.106 68.971 68.868 -0.005 0.000 0.894 325 T HN 0.019 nan 8.240 nan 0.000 0.451 326 L N -0.296 120.855 121.223 -0.120 0.000 2.072 326 L HA 0.034 4.375 4.340 0.000 0.000 0.205 326 L C 0.385 177.011 176.870 -0.406 0.000 1.079 326 L CA 1.194 55.799 54.840 -0.392 0.000 0.752 326 L CB -0.139 41.473 42.059 -0.744 0.000 0.906 326 L HN 0.307 nan 8.230 nan 0.000 0.436 327 Y N -1.352 118.978 120.300 0.049 0.000 2.470 327 Y HA 0.270 4.820 4.550 0.001 0.000 0.352 327 Y C -1.734 174.167 175.900 0.003 0.000 0.967 327 Y CA -3.076 55.006 58.100 -0.031 0.000 1.121 327 Y CB -0.498 37.859 38.460 -0.171 0.000 1.149 327 Y HN -0.036 nan 8.280 nan 0.000 0.641 328 P HA -0.161 nan 4.420 nan 0.000 0.218 328 P C 0.951 178.293 177.300 0.071 0.000 1.149 328 P CA 1.574 64.728 63.100 0.091 0.000 0.817 328 P CB 0.628 32.363 31.700 0.058 0.000 0.785 329 K N 0.033 120.466 120.400 0.056 0.000 2.031 329 K HA -0.002 4.318 4.320 0.000 0.000 0.205 329 K C 2.412 179.017 176.600 0.009 0.000 1.049 329 K CA 1.382 57.684 56.287 0.025 0.000 0.939 329 K CB -0.623 31.883 32.500 0.010 0.000 0.717 329 K HN 0.002 nan 8.250 nan 0.000 0.438 330 A N 1.577 124.395 122.820 -0.002 0.000 1.898 330 A HA -0.090 4.230 4.320 0.000 0.000 0.216 330 A C 2.383 179.963 177.584 -0.008 0.000 1.181 330 A CA 1.745 53.751 52.037 -0.051 0.000 0.620 330 A CB -0.726 18.181 19.000 -0.155 0.000 0.819 330 A HN 0.321 nan 8.150 nan 0.000 0.442 331 A N -0.077 122.781 122.820 0.062 0.000 1.908 331 A HA -0.186 4.134 4.320 0.000 0.000 0.218 331 A C 2.030 179.659 177.584 0.075 0.000 1.181 331 A CA 1.872 53.983 52.037 0.123 0.000 0.627 331 A CB -0.433 18.683 19.000 0.194 0.000 0.818 331 A HN 0.523 nan 8.150 nan 0.000 0.445 332 K N -1.227 119.203 120.400 0.051 0.000 2.504 332 K HA 0.121 4.441 4.320 0.000 0.000 0.195 332 K C 1.230 177.838 176.600 0.014 0.000 1.036 332 K CA 0.826 57.131 56.287 0.031 0.000 0.984 332 K CB -0.105 32.412 32.500 0.027 0.000 0.788 332 K HN 0.542 nan 8.250 nan 0.000 0.488 333 M N -0.218 119.386 119.600 0.006 0.000 2.333 333 M HA 0.101 4.581 4.480 0.000 0.000 0.257 333 M C 1.167 177.462 176.300 -0.009 0.000 1.078 333 M CA 0.124 55.419 55.300 -0.009 0.000 1.005 333 M CB 0.441 33.026 32.600 -0.025 0.000 1.444 333 M HN 0.038 nan 8.290 nan 0.000 0.496 334 L N 0.470 121.697 121.223 0.006 0.000 2.046 334 L HA -0.084 4.256 4.340 0.000 0.000 0.208 334 L C 0.827 177.699 176.870 0.003 0.000 1.077 334 L CA 0.651 55.499 54.840 0.014 0.000 0.747 334 L CB -0.217 41.874 42.059 0.054 0.000 0.896 334 L HN 0.223 nan 8.230 nan 0.000 0.432 335 I N 0.194 120.761 120.570 -0.005 0.000 2.301 335 I HA 0.029 4.199 4.170 0.000 0.000 0.292 335 I C 1.309 177.418 176.117 -0.014 0.000 1.046 335 I CA 0.315 61.602 61.300 -0.021 0.000 1.282 335 I CB 0.747 38.718 38.000 -0.048 0.000 1.409 335 I HN 0.061 nan 8.210 nan 0.000 0.484 336 T N 6.078 120.626 114.554 -0.010 0.000 2.809 336 T HA -0.014 4.336 4.350 0.000 0.000 0.260 336 T C 0.751 175.450 174.700 -0.001 0.000 1.039 336 T CA 1.029 63.126 62.100 -0.005 0.000 1.141 336 T CB 0.178 69.044 68.868 -0.003 0.000 0.869 336 T HN 0.692 nan 8.240 nan 0.000 0.437 337 K N -0.133 120.267 120.400 0.001 0.000 2.607 337 K HA 0.484 4.804 4.320 0.000 0.000 0.287 337 K C -1.956 174.652 176.600 0.014 0.000 0.996 337 K CA -0.894 55.398 56.287 0.009 0.000 0.876 337 K CB 1.480 33.987 32.500 0.013 0.000 1.496 337 K HN -0.191 nan 8.250 nan 0.000 0.415 338 T N 1.242 115.813 114.554 0.029 0.000 2.812 338 T HA 0.445 4.796 4.350 0.000 0.000 0.282 338 T C -0.950 173.781 174.700 0.052 0.000 0.990 338 T CA -0.678 61.456 62.100 0.057 0.000 0.960 338 T CB 1.477 70.403 68.868 0.097 0.000 0.948 338 T HN 0.363 nan 8.240 nan 0.000 0.438 339 V N 2.617 122.559 119.914 0.047 0.000 2.495 339 V HA 0.532 4.652 4.120 0.000 0.000 0.298 339 V C 0.498 176.584 176.094 -0.013 0.000 1.031 339 V CA -0.860 61.447 62.300 0.011 0.000 0.871 339 V CB 1.915 33.736 31.823 -0.003 0.000 0.988 339 V HN 0.957 nan 8.190 nan 0.000 0.432 340 S N 3.085 118.763 115.700 -0.037 0.000 2.564 340 S HA 0.159 4.629 4.470 0.000 0.000 0.278 340 S C 1.111 175.601 174.600 -0.184 0.000 1.333 340 S CA -0.367 57.780 58.200 -0.088 0.000 1.048 340 S CB 0.497 63.660 63.200 -0.062 0.000 0.900 340 S HN 0.664 nan 8.310 nan 0.000 0.505 341 I N 4.243 124.608 120.570 -0.342 0.000 2.530 341 I HA -0.105 4.065 4.170 0.000 0.000 0.257 341 I C 1.464 177.389 176.117 -0.321 0.000 1.179 341 I CA 1.578 62.558 61.300 -0.533 0.000 1.440 341 I CB -0.385 36.927 38.000 -1.147 0.000 1.087 341 I HN 0.652 nan 8.210 nan 0.000 0.440 342 N N 0.178 118.754 118.700 -0.207 0.000 2.412 342 N HA -0.054 4.686 4.740 0.000 0.000 0.184 342 N C 0.171 175.625 175.510 -0.093 0.000 1.101 342 N CA 0.373 53.346 53.050 -0.128 0.000 0.881 342 N CB -0.221 38.215 38.487 -0.084 0.000 0.969 342 N HN 0.333 nan 8.380 nan 0.000 0.459 343 D N 1.068 121.410 120.400 -0.096 0.000 2.563 343 D HA 0.027 4.667 4.640 0.000 0.000 0.222 343 D C 1.149 177.410 176.300 -0.066 0.000 1.145 343 D CA -0.085 53.876 54.000 -0.065 0.000 1.001 343 D CB 0.263 41.032 40.800 -0.052 0.000 1.049 343 D HN 0.178 nan 8.370 nan 0.000 0.515 344 E N 2.216 122.378 120.200 -0.063 0.000 2.058 344 E HA -0.256 4.094 4.350 0.000 0.000 0.194 344 E C 1.579 178.154 176.600 -0.041 0.000 0.997 344 E CA 1.026 57.391 56.400 -0.058 0.000 0.801 344 E CB 0.289 29.959 29.700 -0.051 0.000 0.746 344 E HN 0.263 nan 8.360 nan 0.000 0.450 345 K N 0.268 120.649 120.400 -0.032 0.000 2.026 345 K HA -0.231 4.089 4.320 0.000 0.000 0.208 345 K C 2.187 178.775 176.600 -0.019 0.000 1.048 345 K CA 1.718 57.992 56.287 -0.022 0.000 0.929 345 K CB -0.065 32.425 32.500 -0.017 0.000 0.713 345 K HN -0.025 nan 8.250 nan 0.000 0.439 346 E N 0.703 120.891 120.200 -0.021 0.000 2.106 346 E HA -0.174 4.176 4.350 0.000 0.000 0.192 346 E C 1.835 178.424 176.600 -0.018 0.000 0.984 346 E CA 0.813 57.203 56.400 -0.016 0.000 0.806 346 E CB -0.203 29.488 29.700 -0.015 0.000 0.750 346 E HN 0.244 nan 8.360 nan 0.000 0.458 347 L N 0.145 121.349 121.223 -0.032 0.000 1.994 347 L HA -0.098 4.242 4.340 0.000 0.000 0.208 347 L C 2.148 179.006 176.870 -0.020 0.000 1.071 347 L CA 1.680 56.498 54.840 -0.035 0.000 0.745 347 L CB -0.606 41.413 42.059 -0.068 0.000 0.892 347 L HN 0.265 nan 8.230 nan 0.000 0.431 348 L N -0.630 120.580 121.223 -0.021 0.000 2.042 348 L HA -0.240 4.101 4.340 0.000 0.000 0.210 348 L C 2.620 179.489 176.870 -0.001 0.000 1.076 348 L CA 1.421 56.254 54.840 -0.011 0.000 0.749 348 L CB -0.684 41.366 42.059 -0.014 0.000 0.893 348 L HN 0.270 nan 8.230 nan 0.000 0.432 349 K N 0.606 121.004 120.400 -0.002 0.000 2.009 349 K HA -0.168 4.153 4.320 0.000 0.000 0.210 349 K C 1.899 178.506 176.600 0.011 0.000 1.049 349 K CA 2.252 58.542 56.287 0.005 0.000 0.929 349 K CB -0.691 31.811 32.500 0.004 0.000 0.714 349 K HN 0.299 nan 8.250 nan 0.000 0.440 350 V N -1.126 118.794 119.914 0.011 0.000 2.667 350 V HA -0.056 4.065 4.120 0.000 0.000 0.252 350 V C 2.171 178.280 176.094 0.025 0.000 1.065 350 V CA 1.378 63.689 62.300 0.018 0.000 1.083 350 V CB -0.614 31.220 31.823 0.017 0.000 0.692 350 V HN 0.189 nan 8.190 nan 0.000 0.468 351 L N -0.371 120.865 121.223 0.021 0.000 2.141 351 L HA -0.027 4.313 4.340 0.000 0.000 0.209 351 L C 3.002 179.890 176.870 0.031 0.000 1.094 351 L CA 1.675 56.533 54.840 0.029 0.000 0.763 351 L CB -0.405 41.669 42.059 0.024 0.000 0.908 351 L HN 0.238 nan 8.230 nan 0.000 0.437 352 R N -0.884 119.630 120.500 0.024 0.000 2.140 352 R HA 0.102 4.442 4.340 0.000 0.000 0.213 352 R C 0.392 176.710 176.300 0.029 0.000 1.059 352 R CA 0.430 56.544 56.100 0.024 0.000 1.000 352 R CB 0.395 30.705 30.300 0.017 0.000 0.910 352 R HN 0.204 nan 8.270 nan 0.000 0.455 353 E N 0.685 120.903 120.200 0.030 0.000 2.335 353 E HA 0.102 4.452 4.350 0.000 0.000 0.280 353 E C -1.458 175.165 176.600 0.038 0.000 0.918 353 E CA -0.686 55.735 56.400 0.034 0.000 0.765 353 E CB 1.433 31.151 29.700 0.030 0.000 1.218 353 E HN -0.007 nan 8.360 nan 0.000 0.425 354 K N 2.515 122.942 120.400 0.044 0.000 2.295 354 K HA 0.240 4.560 4.320 0.000 0.000 0.270 354 K C -0.535 176.095 176.600 0.049 0.000 1.011 354 K CA -0.220 56.094 56.287 0.045 0.000 0.953 354 K CB 0.969 33.499 32.500 0.049 0.000 0.956 354 K HN 0.327 nan 8.250 nan 0.000 0.477 355 E N 1.173 121.399 120.200 0.045 0.000 2.277 355 E HA 0.060 4.410 4.350 0.000 0.000 0.274 355 E C -0.818 175.826 176.600 0.074 0.000 1.022 355 E CA -0.840 55.596 56.400 0.060 0.000 0.853 355 E CB 0.795 30.522 29.700 0.046 0.000 1.086 355 E HN 0.564 nan 8.360 nan 0.000 0.397 356 H N 0.723 119.802 119.070 0.014 0.000 3.001 356 H HA 0.144 4.700 4.556 0.000 0.000 0.334 356 H C 1.198 176.533 175.328 0.011 0.000 1.034 356 H CA 1.718 57.774 56.048 0.014 0.000 1.420 356 H CB 0.339 30.106 29.762 0.009 0.000 1.405 356 H HN 0.690 nan 8.280 nan 0.000 0.593 357 G N 3.379 111.860 108.800 -0.532 0.000 2.168 357 G HA2 -0.342 3.618 3.960 0.000 0.000 0.263 357 G HA3 -0.342 3.618 3.960 0.000 0.000 0.263 357 G C 0.369 175.191 174.900 -0.129 0.000 0.977 357 G CA 0.416 45.319 45.100 -0.329 0.000 0.659 357 G HN 0.864 nan 8.290 nan 0.000 0.533 358 E N 0.139 120.291 120.200 -0.081 0.000 2.414 358 E HA 0.319 4.669 4.350 0.000 0.000 0.263 358 E C 1.120 177.703 176.600 -0.028 0.000 1.000 358 E CA -0.477 55.904 56.400 -0.031 0.000 0.914 358 E CB 0.137 29.835 29.700 -0.004 0.000 0.948 358 E HN 0.151 nan 8.360 nan 0.000 0.444 359 I N 2.804 123.364 120.570 -0.017 0.000 3.098 359 I HA 0.120 4.290 4.170 0.000 0.000 0.241 359 I C 0.410 176.533 176.117 0.009 0.000 1.081 359 I CA 0.572 61.868 61.300 -0.007 0.000 1.487 359 I CB -0.550 37.443 38.000 -0.013 0.000 1.366 359 I HN 0.402 nan 8.210 nan 0.000 0.463 360 K N 1.287 121.690 120.400 0.006 0.000 2.535 360 K HA 0.458 4.778 4.320 0.000 0.000 0.250 360 K C -1.341 175.262 176.600 0.005 0.000 0.948 360 K CA -0.223 56.071 56.287 0.011 0.000 0.796 360 K CB 1.292 33.797 32.500 0.008 0.000 1.216 360 K HN -0.085 nan 8.250 nan 0.000 0.432 361 I N 3.821 124.400 120.570 0.015 0.000 2.353 361 I HA 0.434 4.604 4.170 0.000 0.000 0.293 361 I C 0.228 176.360 176.117 0.025 0.000 0.992 361 I CA -0.547 60.764 61.300 0.018 0.000 1.268 361 I CB 1.300 39.315 38.000 0.026 0.000 1.387 361 I HN 0.596 nan 8.210 nan 0.000 0.478 362 R N 5.564 126.078 120.500 0.025 0.000 2.460 362 R HA 0.682 5.022 4.340 0.000 0.000 0.303 362 R C -0.853 175.522 176.300 0.125 0.000 0.968 362 R CA -0.681 55.451 56.100 0.053 0.000 0.889 362 R CB 1.680 31.948 30.300 -0.053 0.000 1.123 362 R HN 0.520 nan 8.270 nan 0.000 0.455 363 I N 4.819 125.511 120.570 0.203 0.000 2.336 363 I HA 0.232 4.402 4.170 0.000 0.000 0.292 363 I C -0.723 175.579 176.117 0.309 0.000 0.991 363 I CA -0.910 60.495 61.300 0.174 0.000 1.227 363 I CB 1.609 39.689 38.000 0.134 0.000 1.366 363 I HN 0.349 nan 8.210 nan 0.000 0.466 364 L N 7.223 128.547 121.223 0.167 0.000 2.296 364 L HA 0.486 4.826 4.340 0.000 0.000 0.286 364 L C -1.463 175.396 176.870 -0.019 0.000 1.023 364 L CA -0.095 54.837 54.840 0.153 0.000 0.812 364 L CB 0.745 42.893 42.059 0.147 0.000 1.223 364 L HN 0.390 nan 8.230 nan 0.000 0.421 365 W N 5.513 126.795 121.300 -0.031 0.000 2.338 365 W HA 0.589 5.249 4.660 0.000 0.000 0.307 365 W C 0.035 176.538 176.519 -0.027 0.000 1.167 365 W CA -0.163 57.178 57.345 -0.007 0.000 1.208 365 W CB 0.768 30.239 29.460 0.018 0.000 1.228 365 W HN 0.653 nan 8.180 nan 0.000 0.499 366 E N 0.000 120.280 120.200 0.134 0.000 2.725 366 E HA 0.000 4.350 4.350 0.000 0.000 0.291 366 E CA 0.000 56.449 56.400 0.082 0.000 0.976 366 E CB 0.000 29.720 29.700 0.033 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440