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 2cda_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKAIIVKPPN AGVQVKDVDE KKLDSYGKIK IRTIYNGICG TDREIVNGKL DATA SEQUENCE XXXXXXKGKD 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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.481 32.600 -0.198 0.000 1.302 2 K N 2.810 123.266 120.400 0.093 0.000 2.451 2 K HA 0.587 4.902 4.320 -0.009 0.000 0.280 2 K C -1.066 175.669 176.600 0.224 0.000 1.020 2 K CA 0.588 56.964 56.287 0.149 0.000 1.008 2 K CB 0.623 33.249 32.500 0.209 0.000 0.917 2 K HN 0.644 nan 8.250 nan 0.000 0.478 3 A N 5.094 128.007 122.820 0.154 0.000 2.547 3 A HA 0.445 4.760 4.320 -0.009 0.000 0.297 3 A C -0.946 176.702 177.584 0.107 0.000 1.056 3 A CA -0.849 51.282 52.037 0.158 0.000 0.688 3 A CB 0.835 19.847 19.000 0.019 0.000 1.282 3 A HN 0.712 nan 8.150 nan 0.000 0.400 4 I N 3.074 123.744 120.570 0.167 0.000 2.325 4 I HA 0.436 4.601 4.170 -0.009 0.000 0.291 4 I C -0.255 175.895 176.117 0.055 0.000 1.019 4 I CA -0.207 61.145 61.300 0.087 0.000 1.302 4 I CB 0.684 38.759 38.000 0.125 0.000 1.401 4 I HN 0.644 nan 8.210 nan 0.000 0.485 5 I N 5.474 126.048 120.570 0.008 0.000 2.828 5 I HA 0.844 5.008 4.170 -0.009 0.000 0.302 5 I C -0.604 175.538 176.117 0.041 0.000 1.101 5 I CA -0.843 60.473 61.300 0.027 0.000 1.031 5 I CB 2.194 40.145 38.000 -0.082 0.000 1.231 5 I HN 0.324 nan 8.210 nan 0.000 0.427 6 V N 1.460 121.425 119.914 0.086 0.000 3.141 6 V HA 0.670 4.784 4.120 -0.009 0.000 0.312 6 V C -0.611 175.543 176.094 0.100 0.000 1.157 6 V CA -0.908 61.434 62.300 0.071 0.000 1.041 6 V CB 1.991 33.847 31.823 0.055 0.000 1.071 6 V HN 0.851 nan 8.190 nan 0.000 0.441 7 K N 1.546 121.989 120.400 0.071 0.000 2.954 7 K HA 0.372 4.687 4.320 -0.009 0.000 0.171 7 K C -2.205 174.418 176.600 0.037 0.000 1.079 7 K CA -1.410 54.918 56.287 0.068 0.000 0.908 7 K CB 1.191 33.734 32.500 0.072 0.000 1.142 7 K HN 0.562 nan 8.250 nan 0.000 0.613 8 P HA -0.231 nan 4.420 nan 0.000 0.222 8 P C -1.628 175.677 177.300 0.010 0.000 1.144 8 P CA 1.292 64.403 63.100 0.019 0.000 0.808 8 P CB -0.692 31.016 31.700 0.015 0.000 0.748 9 P HA 0.040 nan 4.420 nan 0.000 0.221 9 P C 0.439 177.742 177.300 0.005 0.000 1.152 9 P CA 0.471 63.572 63.100 0.001 0.000 0.851 9 P CB -0.062 31.637 31.700 -0.002 0.000 0.833 10 N N 0.877 119.583 118.700 0.010 0.000 2.492 10 N HA 0.286 5.020 4.740 -0.009 0.000 0.260 10 N C 0.182 175.701 175.510 0.014 0.000 1.215 10 N CA 0.026 53.083 53.050 0.012 0.000 0.923 10 N CB 0.114 38.610 38.487 0.014 0.000 1.092 10 N HN 0.119 nan 8.380 nan 0.000 0.448 11 A N 0.869 123.696 122.820 0.012 0.000 2.425 11 A HA 0.646 4.961 4.320 -0.009 0.000 0.242 11 A C 0.760 178.353 177.584 0.014 0.000 1.077 11 A CA 0.476 52.521 52.037 0.014 0.000 0.781 11 A CB -0.318 18.689 19.000 0.011 0.000 1.020 11 A HN 0.858 nan 8.150 nan 0.000 0.494 12 G N -1.463 107.346 108.800 0.015 0.000 2.535 12 G HA2 0.491 4.445 3.960 -0.009 0.000 0.662 12 G HA3 0.491 4.445 3.960 -0.009 0.000 0.662 12 G C -1.241 173.669 174.900 0.016 0.000 1.417 12 G CA -0.074 45.034 45.100 0.013 0.000 0.866 12 G HN 2.096 nan 8.290 nan 0.000 0.647 13 V N 1.814 121.734 119.914 0.009 0.000 2.851 13 V HA 0.867 4.982 4.120 -0.009 0.000 0.307 13 V C -0.796 175.293 176.094 -0.007 0.000 1.129 13 V CA -0.500 61.804 62.300 0.008 0.000 0.932 13 V CB 2.063 33.894 31.823 0.014 0.000 1.024 13 V HN 1.083 nan 8.190 nan 0.000 0.426 14 Q N 3.915 123.703 119.800 -0.020 0.000 2.397 14 Q HA 0.673 5.008 4.340 -0.009 0.000 0.275 14 Q C -1.516 174.456 176.000 -0.047 0.000 1.090 14 Q CA -0.833 54.946 55.803 -0.039 0.000 0.809 14 Q CB 3.042 31.744 28.738 -0.060 0.000 1.362 14 Q HN 0.584 nan 8.270 nan 0.000 0.431 15 V N 2.657 122.541 119.914 -0.050 0.000 2.277 15 V HA 0.374 4.489 4.120 -0.009 0.000 0.269 15 V C -0.345 175.712 176.094 -0.062 0.000 1.036 15 V CA -0.316 61.952 62.300 -0.054 0.000 0.821 15 V CB -0.167 31.612 31.823 -0.073 0.000 1.052 15 V HN 0.687 nan 8.190 nan 0.000 0.462 16 K N 2.159 122.514 120.400 -0.075 0.000 2.466 16 K HA 0.548 4.863 4.320 -0.009 0.000 0.260 16 K C -0.996 175.559 176.600 -0.074 0.000 1.011 16 K CA -0.937 55.302 56.287 -0.080 0.000 0.871 16 K CB 2.365 34.803 32.500 -0.103 0.000 1.404 16 K HN 0.332 nan 8.250 nan 0.000 0.450 17 D N 1.940 122.307 120.400 -0.055 0.000 2.348 17 D HA 0.202 4.837 4.640 -0.009 0.000 0.253 17 D C -0.527 175.724 176.300 -0.082 0.000 1.161 17 D CA -0.160 53.817 54.000 -0.039 0.000 0.876 17 D CB 1.292 42.087 40.800 -0.007 0.000 1.160 17 D HN 0.468 nan 8.370 nan 0.000 0.459 18 V N 0.956 120.820 119.914 -0.084 0.000 3.001 18 V HA 0.375 4.489 4.120 -0.009 0.000 0.314 18 V C -0.165 175.931 176.094 0.003 0.000 1.099 18 V CA -1.167 61.074 62.300 -0.098 0.000 0.989 18 V CB 1.781 33.459 31.823 -0.243 0.000 1.040 18 V HN 0.379 nan 8.190 nan 0.000 0.434 19 D N 2.342 122.784 120.400 0.069 0.000 2.349 19 D HA 0.093 4.728 4.640 -0.009 0.000 0.266 19 D C 1.461 177.801 176.300 0.066 0.000 1.293 19 D CA 0.468 54.515 54.000 0.078 0.000 0.926 19 D CB 0.985 41.844 40.800 0.099 0.000 1.090 19 D HN 0.782 nan 8.370 nan 0.000 0.502 20 E N 3.956 124.167 120.200 0.019 0.000 2.085 20 E HA -0.261 4.083 4.350 -0.009 0.000 0.194 20 E C 1.301 177.903 176.600 0.002 0.000 0.994 20 E CA 0.882 57.261 56.400 -0.035 0.000 0.801 20 E CB -0.205 29.476 29.700 -0.032 0.000 0.743 20 E HN 0.556 nan 8.360 nan 0.000 0.453 21 K N 1.064 121.484 120.400 0.033 0.000 2.173 21 K HA -0.155 4.159 4.320 -0.009 0.000 0.207 21 K C 1.955 178.551 176.600 -0.006 0.000 1.046 21 K CA 1.284 57.584 56.287 0.022 0.000 0.929 21 K CB -0.194 32.322 32.500 0.026 0.000 0.720 21 K HN 0.138 nan 8.250 nan 0.000 0.453 22 K N 0.608 121.009 120.400 0.001 0.000 2.393 22 K HA 0.131 4.446 4.320 -0.009 0.000 0.193 22 K C 0.478 177.029 176.600 -0.082 0.000 1.026 22 K CA 0.088 56.351 56.287 -0.041 0.000 1.064 22 K CB 0.164 32.650 32.500 -0.023 0.000 0.833 22 K HN 0.100 nan 8.250 nan 0.000 0.521 23 L N 2.277 123.466 121.223 -0.056 0.000 2.326 23 L HA 0.136 4.470 4.340 -0.009 0.000 0.278 23 L C -0.107 176.682 176.870 -0.134 0.000 1.092 23 L CA -0.738 54.051 54.840 -0.084 0.000 0.810 23 L CB 0.598 42.616 42.059 -0.069 0.000 1.153 23 L HN -0.012 nan 8.230 nan 0.000 0.439 24 D N 1.683 121.971 120.400 -0.188 0.000 2.493 24 D HA 0.043 4.677 4.640 -0.009 0.000 0.240 24 D C 0.115 176.087 176.300 -0.547 0.000 1.142 24 D CA 0.366 54.173 54.000 -0.322 0.000 0.872 24 D CB 1.171 41.809 40.800 -0.270 0.000 1.173 24 D HN 0.424 nan 8.370 nan 0.000 0.467 25 S N 1.946 117.356 115.700 -0.483 0.000 2.472 25 S HA 0.380 4.844 4.470 -0.009 0.000 0.303 25 S C -0.380 173.964 174.600 -0.427 0.000 1.099 25 S CA -0.646 57.340 58.200 -0.355 0.000 1.077 25 S CB 0.549 63.679 63.200 -0.118 0.000 1.031 25 S HN 0.332 nan 8.310 nan 0.000 0.487 26 Y N 2.923 123.352 120.300 0.215 0.000 2.500 26 Y HA 0.528 5.072 4.550 -0.010 0.000 0.246 26 Y C 1.313 177.304 175.900 0.152 0.000 1.146 26 Y CA 0.039 58.236 58.100 0.162 0.000 1.230 26 Y CB 0.676 39.244 38.460 0.180 0.000 1.214 26 Y HN 0.926 nan 8.280 nan 0.000 0.526 27 G N -0.264 108.670 108.800 0.224 0.000 2.364 27 G HA2 0.181 4.136 3.960 -0.009 0.000 0.286 27 G HA3 0.181 4.136 3.960 -0.009 0.000 0.286 27 G C -0.228 174.708 174.900 0.059 0.000 1.241 27 G CA -0.768 44.409 45.100 0.128 0.000 0.887 27 G HN -0.081 nan 8.290 nan 0.000 0.484 28 K N -0.576 119.798 120.400 -0.044 0.000 2.352 28 K HA 0.340 4.655 4.320 -0.009 0.000 0.194 28 K C 0.648 177.170 176.600 -0.129 0.000 1.038 28 K CA 0.229 56.470 56.287 -0.077 0.000 1.023 28 K CB 0.434 32.901 32.500 -0.055 0.000 0.840 28 K HN 0.338 nan 8.250 nan 0.000 0.519 29 I N 2.410 122.792 120.570 -0.315 0.000 2.352 29 I HA 0.098 4.263 4.170 -0.009 0.000 0.290 29 I C 0.022 175.949 176.117 -0.316 0.000 1.036 29 I CA -0.442 60.609 61.300 -0.415 0.000 1.336 29 I CB 0.765 38.423 38.000 -0.570 0.000 1.407 29 I HN -0.031 nan 8.210 nan 0.000 0.497 30 K N 7.203 127.359 120.400 -0.407 0.000 2.201 30 K HA 0.627 4.942 4.320 -0.009 0.000 0.278 30 K C -1.103 175.129 176.600 -0.614 0.000 1.027 30 K CA -0.450 55.391 56.287 -0.744 0.000 0.909 30 K CB 0.968 32.996 32.500 -0.786 0.000 1.062 30 K HN 0.523 nan 8.250 nan 0.000 0.465 31 I N 3.840 123.974 120.570 -0.727 0.000 2.512 31 I HA 0.281 4.446 4.170 -0.009 0.000 0.287 31 I C -0.487 175.330 176.117 -0.500 0.000 1.069 31 I CA -0.738 60.124 61.300 -0.730 0.000 1.056 31 I CB 2.005 39.234 38.000 -1.285 0.000 1.229 31 I HN 0.488 nan 8.210 nan 0.000 0.429 32 R N 4.478 124.803 120.500 -0.292 0.000 2.196 32 R HA 0.362 4.697 4.340 -0.009 0.000 0.340 32 R C -0.510 175.732 176.300 -0.097 0.000 1.043 32 R CA -0.295 55.740 56.100 -0.107 0.000 0.883 32 R CB 0.640 30.880 30.300 -0.099 0.000 1.078 32 R HN 0.648 nan 8.270 nan 0.000 0.462 33 T N 5.716 120.237 114.554 -0.054 0.000 2.849 33 T HA -0.041 4.304 4.350 -0.009 0.000 0.289 33 T C 1.187 175.800 174.700 -0.145 0.000 1.010 33 T CA 0.286 62.304 62.100 -0.138 0.000 1.161 33 T CB 0.486 69.010 68.868 -0.574 0.000 0.989 33 T HN 0.742 nan 8.240 nan 0.000 0.523 34 I N 1.607 122.096 120.570 -0.134 0.000 3.565 34 I HA 0.275 4.439 4.170 -0.009 0.000 0.287 34 I C -0.742 175.183 176.117 -0.319 0.000 1.193 34 I CA 0.001 61.131 61.300 -0.283 0.000 1.402 34 I CB 0.667 38.387 38.000 -0.466 0.000 1.284 34 I HN 0.492 nan 8.210 nan 0.000 0.454 35 Y N 1.027 121.456 120.300 0.216 0.000 2.462 35 Y HA 0.510 5.055 4.550 -0.009 0.000 0.346 35 Y C -0.654 175.384 175.900 0.229 0.000 0.976 35 Y CA -1.053 57.200 58.100 0.255 0.000 1.044 35 Y CB 1.089 39.650 38.460 0.169 0.000 1.230 35 Y HN -0.013 nan 8.280 nan 0.000 0.455 36 N N -0.234 118.744 118.700 0.463 0.000 2.362 36 N HA 0.741 5.475 4.740 -0.009 0.000 0.299 36 N C -0.557 175.089 175.510 0.227 0.000 1.170 36 N CA -0.873 52.365 53.050 0.313 0.000 0.825 36 N CB 1.865 40.568 38.487 0.359 0.000 1.299 36 N HN 0.839 nan 8.380 nan 0.000 0.502 37 G N 0.008 108.885 108.800 0.127 0.000 2.454 37 G HA2 0.711 4.665 3.960 -0.009 0.000 0.329 37 G HA3 0.711 4.665 3.960 -0.009 0.000 0.329 37 G C -0.906 174.010 174.900 0.027 0.000 1.177 37 G CA -0.482 44.659 45.100 0.069 0.000 0.951 37 G HN 0.422 nan 8.290 nan 0.000 0.485 38 I N 0.297 120.884 120.570 0.029 0.000 2.474 38 I HA 0.429 4.594 4.170 -0.009 0.000 0.294 38 I C 0.472 176.603 176.117 0.024 0.000 1.005 38 I CA -0.728 60.586 61.300 0.024 0.000 1.113 38 I CB 1.772 39.799 38.000 0.045 0.000 1.289 38 I HN 0.751 nan 8.210 nan 0.000 0.436 39 C N 1.824 121.146 119.300 0.037 0.000 3.119 39 C HA 0.720 5.175 4.460 -0.009 0.000 0.359 39 C C 1.694 176.748 174.990 0.108 0.000 1.486 39 C CA -0.072 58.996 59.018 0.084 0.000 1.556 39 C CB 0.836 28.650 27.740 0.123 0.000 2.063 39 C HN 0.918 nan 8.230 nan 0.000 0.454 40 G N 0.234 109.106 108.800 0.121 0.000 2.470 40 G HA2 -0.001 3.953 3.960 -0.009 0.000 0.220 40 G HA3 -0.001 3.953 3.960 -0.009 0.000 0.220 40 G C 1.184 176.155 174.900 0.119 0.000 1.121 40 G CA 1.682 46.849 45.100 0.112 0.000 0.766 40 G HN 0.869 nan 8.290 nan 0.000 0.553 41 T N 1.023 115.673 114.554 0.159 0.000 2.777 41 T HA -0.064 4.280 4.350 -0.009 0.000 0.266 41 T C 1.976 176.756 174.700 0.134 0.000 1.040 41 T CA 1.276 63.463 62.100 0.145 0.000 1.141 41 T CB -0.201 68.766 68.868 0.166 0.000 0.868 41 T HN 0.217 nan 8.240 nan 0.000 0.444 42 D N 1.198 121.694 120.400 0.160 0.000 2.092 42 D HA -0.083 4.551 4.640 -0.009 0.000 0.193 42 D C 2.411 178.758 176.300 0.078 0.000 0.994 42 D CA 1.113 55.181 54.000 0.115 0.000 0.828 42 D CB -0.257 40.600 40.800 0.095 0.000 0.963 42 D HN 0.137 nan 8.370 nan 0.000 0.450 43 R N 1.054 121.598 120.500 0.072 0.000 2.112 43 R HA -0.121 4.213 4.340 -0.009 0.000 0.242 43 R C 2.253 178.583 176.300 0.049 0.000 1.137 43 R CA 1.194 57.328 56.100 0.056 0.000 0.944 43 R CB -0.456 29.878 30.300 0.057 0.000 0.857 43 R HN 0.367 nan 8.270 nan 0.000 0.435 44 E N -0.251 119.980 120.200 0.053 0.000 2.085 44 E HA -0.209 4.136 4.350 -0.009 0.000 0.194 44 E C 2.014 178.631 176.600 0.029 0.000 0.994 44 E CA 1.487 57.910 56.400 0.038 0.000 0.801 44 E CB -0.205 29.517 29.700 0.036 0.000 0.743 44 E HN 0.345 nan 8.360 nan 0.000 0.453 45 I N 0.512 121.104 120.570 0.036 0.000 2.315 45 I HA -0.219 3.946 4.170 -0.009 0.000 0.248 45 I C 2.296 178.432 176.117 0.031 0.000 1.117 45 I CA 0.588 61.906 61.300 0.031 0.000 1.404 45 I CB -0.033 37.992 38.000 0.041 0.000 1.071 45 I HN -0.027 nan 8.210 nan 0.000 0.419 46 V N 0.942 120.877 119.914 0.036 0.000 2.626 46 V HA -0.228 3.887 4.120 -0.009 0.000 0.252 46 V C 1.148 177.257 176.094 0.024 0.000 1.067 46 V CA 1.855 64.174 62.300 0.031 0.000 1.081 46 V CB -0.816 31.027 31.823 0.034 0.000 0.686 46 V HN 0.487 nan 8.190 nan 0.000 0.468 47 N N -0.031 118.683 118.700 0.024 0.000 2.235 47 N HA 0.297 5.031 4.740 -0.009 0.000 0.209 47 N C 1.086 176.605 175.510 0.015 0.000 1.122 47 N CA 0.579 53.640 53.050 0.019 0.000 0.845 47 N CB 0.659 39.158 38.487 0.021 0.000 1.004 47 N HN 0.424 nan 8.380 nan 0.000 0.499 48 G N 1.408 110.217 108.800 0.014 0.000 2.390 48 G HA2 -0.317 3.638 3.960 -0.009 0.000 0.299 48 G HA3 -0.317 3.638 3.960 -0.009 0.000 0.299 48 G C 0.849 175.751 174.900 0.004 0.000 1.002 48 G CA 0.369 45.474 45.100 0.009 0.000 0.979 48 G HN 0.176 nan 8.290 nan 0.000 0.513 49 K N -0.949 119.454 120.400 0.004 0.000 2.374 49 K HA 0.342 4.657 4.320 -0.009 0.000 0.196 49 K C 1.514 178.106 176.600 -0.013 0.000 1.023 49 K CA 0.039 56.326 56.287 0.000 0.000 1.103 49 K CB 0.303 32.808 32.500 0.009 0.000 0.848 49 K HN 0.544 nan 8.250 nan 0.000 0.528 58 G N 0.544 109.299 108.800 -0.075 0.000 2.225 58 G HA2 -0.276 3.679 3.960 -0.009 0.000 0.254 58 G HA3 -0.276 3.679 3.960 -0.009 0.000 0.254 58 G C 0.006 174.839 174.900 -0.112 0.000 0.988 58 G CA 0.047 45.100 45.100 -0.078 0.000 0.625 58 G HN 0.147 nan 8.290 nan 0.000 0.527 59 K N 0.853 121.166 120.400 -0.146 0.000 2.205 59 K HA 0.378 4.693 4.320 -0.009 0.000 0.279 59 K C 0.633 177.114 176.600 -0.199 0.000 1.027 59 K CA -0.440 55.706 56.287 -0.235 0.000 0.932 59 K CB 1.378 33.717 32.500 -0.268 0.000 1.032 59 K HN 0.053 nan 8.250 nan 0.000 0.466 60 D N 1.303 121.555 120.400 -0.248 0.000 2.137 60 D HA 0.006 4.641 4.640 -0.009 0.000 0.202 60 D C 0.317 176.629 176.300 0.020 0.000 0.970 60 D CA 1.164 55.129 54.000 -0.059 0.000 0.837 60 D CB 0.199 41.072 40.800 0.122 0.000 0.981 60 D HN 0.478 nan 8.370 nan 0.000 0.475 61 F N -1.455 118.480 119.950 -0.025 0.000 2.664 61 F HA 0.625 5.148 4.527 -0.008 0.000 0.317 61 F C -1.291 174.489 175.800 -0.033 0.000 1.108 61 F CA -1.630 56.355 58.000 -0.024 0.000 0.957 61 F CB 1.002 39.990 39.000 -0.020 0.000 1.365 61 F HN -0.305 nan 8.300 nan 0.000 0.475 62 L N 1.914 123.261 121.223 0.207 0.000 2.365 62 L HA 0.728 5.063 4.340 -0.009 0.000 0.273 62 L C -1.052 175.926 176.870 0.180 0.000 1.000 62 L CA -0.835 54.062 54.840 0.097 0.000 0.819 62 L CB 2.067 44.138 42.059 0.021 0.000 1.284 62 L HN 0.639 nan 8.230 nan 0.000 0.418 63 V N 5.340 125.328 119.914 0.124 0.000 2.529 63 V HA 0.092 4.207 4.120 -0.009 0.000 0.292 63 V C 0.485 176.579 176.094 -0.000 0.000 1.028 63 V CA -0.188 62.151 62.300 0.065 0.000 1.074 63 V CB 0.869 32.696 31.823 0.007 0.000 0.958 63 V HN 0.639 nan 8.190 nan 0.000 0.481 64 L N 4.562 125.803 121.223 0.031 0.000 2.468 64 L HA 0.849 5.184 4.340 -0.009 0.000 0.254 64 L C 0.575 177.454 176.870 0.014 0.000 1.171 64 L CA 1.198 56.059 54.840 0.035 0.000 0.809 64 L CB 1.020 43.117 42.059 0.065 0.000 1.155 64 L HN 1.037 nan 8.230 nan 0.000 0.473 65 G N 1.473 110.305 108.800 0.054 0.000 3.190 65 G HA2 -0.103 3.851 3.960 -0.009 0.000 0.686 65 G HA3 -0.103 3.851 3.960 -0.009 0.000 0.686 65 G C -0.112 174.834 174.900 0.076 0.000 1.033 65 G CA 0.067 45.200 45.100 0.055 0.000 0.797 65 G HN 1.330 nan 8.290 nan 0.000 0.567 66 H N 0.225 119.360 119.070 0.108 0.000 2.755 66 H HA 0.284 4.835 4.556 -0.009 0.000 0.273 66 H C 0.225 175.731 175.328 0.297 0.000 1.055 66 H CA 0.543 56.723 56.048 0.221 0.000 1.191 66 H CB 0.975 30.828 29.762 0.151 0.000 1.536 66 H HN 0.616 nan 8.280 nan 0.000 0.529 67 E N 1.502 121.680 120.200 -0.037 0.000 2.113 67 E HA 0.671 5.016 4.350 -0.009 0.000 0.273 67 E C -0.943 175.709 176.600 0.087 0.000 0.924 67 E CA -0.775 55.641 56.400 0.028 0.000 0.764 67 E CB 2.002 31.663 29.700 -0.065 0.000 1.104 67 E HN 0.437 nan 8.360 nan 0.000 0.406 68 A N 3.915 126.783 122.820 0.081 0.000 2.547 68 A HA 0.614 4.929 4.320 -0.009 0.000 0.297 68 A C -1.108 176.566 177.584 0.148 0.000 1.056 68 A CA -0.606 51.475 52.037 0.072 0.000 0.688 68 A CB 1.041 19.945 19.000 -0.160 0.000 1.282 68 A HN 0.585 nan 8.150 nan 0.000 0.400 69 I N 1.775 122.483 120.570 0.230 0.000 2.433 69 I HA 0.632 4.797 4.170 -0.009 0.000 0.292 69 I C 0.683 176.920 176.117 0.200 0.000 1.001 69 I CA -0.425 61.021 61.300 0.243 0.000 1.119 69 I CB 2.317 40.517 38.000 0.335 0.000 1.289 69 I HN 0.807 nan 8.210 nan 0.000 0.438 70 G N 4.057 112.944 108.800 0.145 0.000 2.714 70 G HA2 0.610 4.565 3.960 -0.009 0.000 0.292 70 G HA3 0.610 4.565 3.960 -0.009 0.000 0.292 70 G C -1.623 173.239 174.900 -0.064 0.000 1.308 70 G CA -0.559 44.537 45.100 -0.005 0.000 0.964 70 G HN 0.376 nan 8.290 nan 0.000 0.484 71 V N 0.355 120.198 119.914 -0.119 0.000 2.459 71 V HA 0.545 4.660 4.120 -0.009 0.000 0.295 71 V C -0.185 175.815 176.094 -0.156 0.000 1.029 71 V CA -0.674 61.568 62.300 -0.096 0.000 0.874 71 V CB 1.434 33.216 31.823 -0.068 0.000 0.985 71 V HN 0.535 nan 8.190 nan 0.000 0.438 72 V N 6.561 126.407 119.914 -0.114 0.000 2.425 72 V HA 0.072 4.186 4.120 -0.009 0.000 0.276 72 V C 1.440 177.463 176.094 -0.117 0.000 1.017 72 V CA 0.546 62.765 62.300 -0.136 0.000 1.062 72 V CB 0.539 32.339 31.823 -0.039 0.000 0.997 72 V HN 1.128 nan 8.190 nan 0.000 0.476 73 E N 3.784 123.874 120.200 -0.183 0.000 2.085 73 E HA -0.123 4.221 4.350 -0.009 0.000 0.194 73 E C 0.670 177.206 176.600 -0.107 0.000 0.994 73 E CA 1.389 57.683 56.400 -0.176 0.000 0.801 73 E CB 0.291 29.824 29.700 -0.279 0.000 0.743 73 E HN 0.705 nan 8.360 nan 0.000 0.453 74 E N -0.328 119.829 120.200 -0.071 0.000 2.278 74 E HA 0.208 4.552 4.350 -0.009 0.000 0.272 74 E C -1.303 175.333 176.600 0.060 0.000 0.890 74 E CA -0.378 56.016 56.400 -0.010 0.000 0.770 74 E CB 2.049 31.746 29.700 -0.004 0.000 1.212 74 E HN -0.080 nan 8.360 nan 0.000 0.415 75 S N 2.673 118.411 115.700 0.062 0.000 2.673 75 S HA -0.026 4.438 4.470 -0.009 0.000 0.308 75 S C -0.213 174.487 174.600 0.167 0.000 1.246 75 S CA 0.581 58.840 58.200 0.098 0.000 1.077 75 S CB -0.150 63.079 63.200 0.048 0.000 0.814 75 S HN 0.422 nan 8.310 nan 0.000 0.503 76 Y N 1.896 122.248 120.300 0.087 0.000 3.175 76 Y HA 0.423 4.968 4.550 -0.009 0.000 0.313 76 Y C 0.205 176.210 175.900 0.174 0.000 1.525 76 Y CA -1.032 57.142 58.100 0.123 0.000 0.992 76 Y CB 0.684 39.212 38.460 0.113 0.000 1.347 76 Y HN 0.621 nan 8.280 nan 0.000 0.691 77 H N 0.743 119.809 119.070 -0.006 0.000 2.820 77 H HA 0.362 4.913 4.556 -0.009 0.000 0.278 77 H C 0.594 176.058 175.328 0.226 0.000 1.142 77 H CA 0.553 56.599 56.048 -0.003 0.000 1.346 77 H CB 0.150 29.808 29.762 -0.174 0.000 1.438 77 H HN 0.810 nan 8.280 nan 0.000 0.473 78 G N 3.836 112.486 108.800 -0.249 0.000 2.241 78 G HA2 -0.270 3.685 3.960 -0.009 0.000 0.244 78 G HA3 -0.270 3.685 3.960 -0.009 0.000 0.244 78 G C -0.056 174.609 174.900 -0.391 0.000 0.998 78 G CA 0.139 45.029 45.100 -0.350 0.000 0.621 78 G HN 0.502 nan 8.290 nan 0.000 0.519 79 F N 2.432 122.389 119.950 0.011 0.000 2.426 79 F HA 0.647 5.169 4.527 -0.009 0.000 0.348 79 F C 0.613 176.423 175.800 0.017 0.000 1.124 79 F CA -0.643 57.370 58.000 0.022 0.000 1.008 79 F CB 2.142 41.172 39.000 0.050 0.000 1.139 79 F HN 0.008 nan 8.300 nan 0.000 0.452 80 S N 2.367 118.131 115.700 0.107 0.000 2.537 80 S HA 0.152 4.616 4.470 -0.009 0.000 0.275 80 S C -0.286 174.353 174.600 0.065 0.000 1.272 80 S CA -0.814 57.422 58.200 0.059 0.000 1.050 80 S CB 1.108 64.315 63.200 0.012 0.000 0.961 80 S HN 0.661 nan 8.310 nan 0.000 0.496 81 Q N 1.271 121.097 119.800 0.043 0.000 2.859 81 Q HA 0.123 4.458 4.340 -0.009 0.000 0.364 81 Q C 1.247 177.251 176.000 0.007 0.000 1.067 81 Q CA 1.496 57.307 55.803 0.013 0.000 1.162 81 Q CB -0.600 28.138 28.738 0.001 0.000 1.023 81 Q HN 1.067 nan 8.270 nan 0.000 0.415 82 G N 3.208 112.006 108.800 -0.004 0.000 2.258 82 G HA2 -0.227 3.727 3.960 -0.009 0.000 0.233 82 G HA3 -0.227 3.727 3.960 -0.009 0.000 0.233 82 G C -0.444 174.466 174.900 0.016 0.000 1.006 82 G CA -0.072 45.027 45.100 -0.001 0.000 0.620 82 G HN 0.716 nan 8.290 nan 0.000 0.511 83 D N 1.181 121.604 120.400 0.038 0.000 2.472 83 D HA 0.384 5.018 4.640 -0.009 0.000 0.237 83 D C 1.168 177.505 176.300 0.061 0.000 1.141 83 D CA 0.305 54.344 54.000 0.066 0.000 0.875 83 D CB 0.579 41.456 40.800 0.129 0.000 1.192 83 D HN 0.433 nan 8.370 nan 0.000 0.450 84 L N 1.799 123.065 121.223 0.073 0.000 2.326 84 L HA 0.448 4.783 4.340 -0.009 0.000 0.278 84 L C 0.341 177.274 176.870 0.105 0.000 1.092 84 L CA -0.748 54.140 54.840 0.080 0.000 0.810 84 L CB 0.925 43.048 42.059 0.106 0.000 1.153 84 L HN 0.141 nan 8.230 nan 0.000 0.439 85 V N 1.109 121.073 119.914 0.083 0.000 3.078 85 V HA 0.663 4.778 4.120 -0.009 0.000 0.311 85 V C -0.633 175.532 176.094 0.118 0.000 1.138 85 V CA -0.865 61.495 62.300 0.100 0.000 1.007 85 V CB 2.180 34.013 31.823 0.016 0.000 1.045 85 V HN 0.856 nan 8.190 nan 0.000 0.432 86 M N 4.066 123.742 119.600 0.127 0.000 2.259 86 M HA 0.624 5.098 4.480 -0.009 0.000 0.304 86 M C -2.977 173.349 176.300 0.042 0.000 1.019 86 M CA -1.999 53.382 55.300 0.134 0.000 0.922 86 M CB 2.880 35.613 32.600 0.221 0.000 1.600 86 M HN 0.627 nan 8.290 nan 0.000 0.433 87 P HA 0.143 nan 4.420 nan 0.000 0.280 87 P C -0.828 176.352 177.300 -0.201 0.000 1.244 87 P CA -0.286 62.703 63.100 -0.185 0.000 0.784 87 P CB 1.012 32.310 31.700 -0.671 0.000 0.913 88 V N 4.852 124.603 119.914 -0.270 0.000 2.521 88 V HA -0.009 4.106 4.120 -0.009 0.000 0.286 88 V C 2.063 178.132 176.094 -0.042 0.000 1.034 88 V CA 0.010 62.079 62.300 -0.386 0.000 1.045 88 V CB 0.036 31.626 31.823 -0.389 0.000 0.974 88 V HN 0.674 nan 8.190 nan 0.000 0.480 89 N N 5.359 124.147 118.700 0.147 0.000 2.368 89 N HA -0.066 4.669 4.740 -0.009 0.000 0.176 89 N C 0.939 176.494 175.510 0.076 0.000 1.021 89 N CA 0.142 53.325 53.050 0.221 0.000 0.888 89 N CB 0.554 39.266 38.487 0.376 0.000 0.995 89 N HN 0.619 nan 8.380 nan 0.000 0.437 90 R N 0.721 121.258 120.500 0.062 0.000 2.294 90 R HA 0.352 4.686 4.340 -0.009 0.000 0.319 90 R C -0.903 175.389 176.300 -0.013 0.000 0.984 90 R CA -0.454 55.655 56.100 0.016 0.000 0.861 90 R CB 1.002 31.273 30.300 -0.050 0.000 1.104 90 R HN 0.034 nan 8.270 nan 0.000 0.451 91 R N 1.765 122.248 120.500 -0.028 0.000 2.807 91 R HA 0.398 4.732 4.340 -0.009 0.000 0.276 91 R C -0.233 176.108 176.300 0.069 0.000 0.979 91 R CA -0.671 55.391 56.100 -0.063 0.000 0.928 91 R CB 2.125 32.205 30.300 -0.368 0.000 1.191 91 R HN 0.811 nan 8.270 nan 0.000 0.471 92 G N -0.097 108.774 108.800 0.118 0.000 2.569 92 G HA2 0.098 4.052 3.960 -0.009 0.000 0.249 92 G HA3 0.098 4.052 3.960 -0.009 0.000 0.249 92 G C 0.943 175.928 174.900 0.143 0.000 1.216 92 G CA -0.531 44.660 45.100 0.151 0.000 0.845 92 G HN 0.945 nan 8.290 nan 0.000 0.568 93 C N -0.163 119.232 119.300 0.158 0.000 2.539 93 C HA 0.440 4.895 4.460 -0.009 0.000 0.271 93 C C 2.223 177.262 174.990 0.082 0.000 1.412 93 C CA 0.131 59.219 59.018 0.116 0.000 1.729 93 C CB -1.196 26.617 27.740 0.121 0.000 1.739 93 C HN 1.892 nan 8.230 nan 0.000 0.570 94 G N 1.176 110.029 108.800 0.090 0.000 2.245 94 G HA2 -0.277 3.677 3.960 -0.009 0.000 0.264 94 G HA3 -0.277 3.677 3.960 -0.009 0.000 0.264 94 G C 0.536 175.474 174.900 0.063 0.000 0.985 94 G CA 0.873 46.018 45.100 0.075 0.000 0.625 94 G HN 0.509 nan 8.290 nan 0.000 0.536 95 I N 1.023 121.631 120.570 0.065 0.000 2.899 95 I HA 0.190 4.354 4.170 -0.009 0.000 0.257 95 I C 2.421 178.573 176.117 0.058 0.000 1.115 95 I CA 0.675 62.008 61.300 0.055 0.000 1.451 95 I CB -1.564 36.464 38.000 0.047 0.000 1.251 95 I HN 0.599 nan 8.210 nan 0.000 0.456 96 C N 1.692 121.035 119.300 0.072 0.000 2.580 96 C HA 0.339 4.794 4.460 -0.009 0.000 0.371 96 C C 2.141 177.171 174.990 0.067 0.000 1.308 96 C CA -0.571 58.489 59.018 0.070 0.000 2.428 96 C CB 1.091 28.883 27.740 0.087 0.000 2.529 96 C HN 0.378 nan 8.230 nan 0.000 0.657 97 R N 0.739 121.273 120.500 0.057 0.000 2.115 97 R HA -0.081 4.254 4.340 -0.009 0.000 0.230 97 R C 2.144 178.477 176.300 0.055 0.000 1.111 97 R CA 1.690 57.818 56.100 0.047 0.000 0.976 97 R CB -0.254 30.065 30.300 0.032 0.000 0.870 97 R HN 0.744 nan 8.270 nan 0.000 0.445 98 N N 0.249 118.992 118.700 0.072 0.000 2.142 98 N HA -0.144 4.591 4.740 -0.009 0.000 0.186 98 N C 1.760 177.332 175.510 0.103 0.000 1.023 98 N CA 1.227 54.331 53.050 0.090 0.000 0.852 98 N CB -0.224 38.346 38.487 0.137 0.000 0.998 98 N HN 0.247 nan 8.380 nan 0.000 0.424 99 C N 1.062 120.428 119.300 0.109 0.000 2.440 99 C HA 0.050 4.504 4.460 -0.009 0.000 0.278 99 C C 2.717 177.764 174.990 0.096 0.000 1.295 99 C CA 0.154 59.240 59.018 0.113 0.000 1.738 99 C CB -1.090 26.724 27.740 0.124 0.000 1.987 99 C HN 0.412 nan 8.230 nan 0.000 0.492 100 L N 1.098 122.367 121.223 0.077 0.000 2.376 100 L HA -0.025 4.310 4.340 -0.009 0.000 0.219 100 L C 2.042 178.941 176.870 0.048 0.000 1.133 100 L CA 1.074 55.951 54.840 0.061 0.000 0.816 100 L CB -0.552 41.537 42.059 0.050 0.000 0.933 100 L HN 0.411 nan 8.230 nan 0.000 0.449 101 V N -3.456 116.488 119.914 0.049 0.000 3.342 101 V HA 0.494 4.609 4.120 -0.009 0.000 0.322 101 V C 1.096 177.216 176.094 0.042 0.000 1.370 101 V CA 0.300 62.621 62.300 0.036 0.000 1.170 101 V CB -0.331 31.507 31.823 0.026 0.000 1.101 101 V HN 0.443 nan 8.190 nan 0.000 0.442 102 G N 1.180 110.016 108.800 0.060 0.000 2.132 102 G HA2 -0.188 3.767 3.960 -0.009 0.000 0.228 102 G HA3 -0.188 3.767 3.960 -0.009 0.000 0.228 102 G C 0.123 175.083 174.900 0.099 0.000 1.000 102 G CA 0.109 45.248 45.100 0.065 0.000 0.693 102 G HN 0.496 nan 8.290 nan 0.000 0.515 103 R N -0.321 120.250 120.500 0.119 0.000 2.674 103 R HA 0.267 4.602 4.340 -0.009 0.000 0.270 103 R C -1.953 174.450 176.300 0.172 0.000 1.492 103 R CA -1.200 55.000 56.100 0.167 0.000 1.624 103 R CB 1.196 31.607 30.300 0.186 0.000 1.307 103 R HN 0.268 nan 8.270 nan 0.000 0.683 104 P HA -0.099 nan 4.420 nan 0.000 0.237 104 P C 0.555 177.784 177.300 -0.118 0.000 1.178 104 P CA 0.721 63.842 63.100 0.035 0.000 0.766 104 P CB 0.294 32.011 31.700 0.027 0.000 0.876 105 D N -0.237 120.128 120.400 -0.058 0.000 2.265 105 D HA -0.193 4.441 4.640 -0.009 0.000 0.208 105 D C 0.734 176.846 176.300 -0.314 0.000 0.977 105 D CA 0.954 54.833 54.000 -0.202 0.000 0.871 105 D CB -1.066 39.668 40.800 -0.110 0.000 0.925 105 D HN 0.245 nan 8.370 nan 0.000 0.485 106 F N 0.557 120.493 119.950 -0.022 0.000 2.791 106 F HA 0.206 4.728 4.527 -0.009 0.000 0.308 106 F C 0.646 176.467 175.800 0.036 0.000 1.138 106 F CA -1.119 56.889 58.000 0.013 0.000 1.294 106 F CB 0.295 39.315 39.000 0.034 0.000 0.975 106 F HN -0.070 nan 8.300 nan 0.000 0.512 107 C N 1.427 120.819 119.300 0.154 0.000 2.538 107 C HA -0.055 4.399 4.460 -0.009 0.000 0.408 107 C C 1.856 176.965 174.990 0.198 0.000 1.421 107 C CA 0.501 59.633 59.018 0.190 0.000 1.642 107 C CB -0.248 27.662 27.740 0.284 0.000 2.553 107 C HN 0.715 nan 8.230 nan 0.000 0.604 108 E N 1.129 121.427 120.200 0.164 0.000 2.447 108 E HA -0.040 4.305 4.350 -0.009 0.000 0.195 108 E C 1.878 178.544 176.600 0.110 0.000 1.028 108 E CA 1.056 57.535 56.400 0.131 0.000 0.876 108 E CB 0.348 30.111 29.700 0.105 0.000 0.885 108 E HN 0.989 nan 8.360 nan 0.000 0.500 109 T N -3.992 110.633 114.554 0.118 0.000 3.037 109 T HA 0.178 4.523 4.350 -0.009 0.000 0.252 109 T C 1.660 176.399 174.700 0.066 0.000 1.073 109 T CA 0.492 62.639 62.100 0.078 0.000 1.091 109 T CB 0.544 69.451 68.868 0.064 0.000 0.935 109 T HN 0.152 nan 8.240 nan 0.000 0.488 110 G N 1.747 110.631 108.800 0.139 0.000 2.166 110 G HA2 -0.226 3.729 3.960 -0.009 0.000 0.260 110 G HA3 -0.226 3.729 3.960 -0.009 0.000 0.260 110 G C 0.375 175.123 174.900 -0.253 0.000 0.986 110 G CA 0.346 45.487 45.100 0.067 0.000 0.683 110 G HN 0.542 nan 8.290 nan 0.000 0.527 111 E N 0.016 120.168 120.200 -0.080 0.000 2.411 111 E HA 0.270 4.615 4.350 -0.009 0.000 0.204 111 E C 0.882 177.440 176.600 -0.071 0.000 1.059 111 E CA -0.454 55.873 56.400 -0.122 0.000 1.112 111 E CB -0.471 29.210 29.700 -0.032 0.000 1.168 111 E HN 0.663 nan 8.360 nan 0.000 0.445 112 F N -0.764 119.213 119.950 0.047 0.000 2.406 112 F HA 0.621 5.146 4.527 -0.004 0.000 0.327 112 F C 1.065 176.881 175.800 0.027 0.000 1.153 112 F CA -1.352 56.666 58.000 0.030 0.000 1.218 112 F CB 0.383 39.402 39.000 0.031 0.000 1.215 112 F HN -0.135 nan 8.300 nan 0.000 0.570 113 G N 0.593 109.521 108.800 0.212 0.000 2.377 113 G HA2 0.465 4.419 3.960 -0.009 0.000 0.299 113 G HA3 0.465 4.419 3.960 -0.009 0.000 0.299 113 G C -1.313 173.684 174.900 0.162 0.000 1.150 113 G CA -0.684 44.463 45.100 0.079 0.000 0.847 113 G HN 0.749 nan 8.290 nan 0.000 0.501 114 E N 0.489 120.752 120.200 0.105 0.000 2.244 114 E HA 0.453 4.798 4.350 -0.009 0.000 0.260 114 E C -0.229 176.349 176.600 -0.037 0.000 0.884 114 E CA -0.685 55.760 56.400 0.076 0.000 0.777 114 E CB 2.040 31.833 29.700 0.154 0.000 1.197 114 E HN 0.648 nan 8.360 nan 0.000 0.416 115 A N 1.720 124.486 122.820 -0.091 0.000 2.450 115 A HA 0.488 4.803 4.320 -0.009 0.000 0.255 115 A C 1.179 178.663 177.584 -0.167 0.000 1.096 115 A CA 0.790 52.683 52.037 -0.240 0.000 0.778 115 A CB -0.085 18.684 19.000 -0.386 0.000 1.031 115 A HN 0.879 nan 8.150 nan 0.000 0.494 116 G N 1.189 109.868 108.800 -0.203 0.000 2.155 116 G HA2 -0.254 3.700 3.960 -0.009 0.000 0.257 116 G HA3 -0.254 3.700 3.960 -0.009 0.000 0.257 116 G C 0.442 175.340 174.900 -0.002 0.000 0.983 116 G CA 0.882 45.928 45.100 -0.089 0.000 0.676 116 G HN 0.904 nan 8.290 nan 0.000 0.528 117 I N -2.772 117.789 120.570 -0.016 0.000 4.420 117 I HA 0.265 4.429 4.170 -0.009 0.000 0.292 117 I C 0.299 176.458 176.117 0.071 0.000 1.153 117 I CA 0.290 61.601 61.300 0.017 0.000 1.315 117 I CB 0.944 38.935 38.000 -0.014 0.000 1.616 117 I HN 0.217 nan 8.210 nan 0.000 0.450 118 H N 1.631 120.655 119.070 -0.076 0.000 3.212 118 H HA 0.270 4.818 4.556 -0.012 0.000 0.306 118 H C -0.444 174.831 175.328 -0.089 0.000 1.198 118 H CA -0.780 55.215 56.048 -0.087 0.000 1.532 118 H CB 0.742 30.441 29.762 -0.105 0.000 2.133 118 H HN 0.149 nan 8.280 nan 0.000 0.395 119 K N 3.178 123.299 120.400 -0.466 0.000 3.548 119 K HA -0.140 4.174 4.320 -0.009 0.000 0.296 119 K C -0.611 175.883 176.600 -0.177 0.000 1.324 119 K CA 1.256 57.320 56.287 -0.373 0.000 0.976 119 K CB -0.943 31.301 32.500 -0.428 0.000 1.294 119 K HN 0.593 nan 8.250 nan 0.000 0.464 120 M N 1.478 120.996 119.600 -0.137 0.000 2.234 120 M HA 0.160 4.634 4.480 -0.009 0.000 0.267 120 M C -1.383 174.858 176.300 -0.099 0.000 1.022 120 M CA -0.667 54.589 55.300 -0.073 0.000 0.993 120 M CB 1.900 34.407 32.600 -0.155 0.000 1.836 120 M HN -0.079 nan 8.290 nan 0.000 0.479 121 D N 2.347 122.715 120.400 -0.053 0.000 2.525 121 D HA 0.181 4.815 4.640 -0.009 0.000 0.235 121 D C 0.531 176.636 176.300 -0.324 0.000 1.137 121 D CA 0.878 54.803 54.000 -0.126 0.000 0.868 121 D CB 1.144 41.883 40.800 -0.101 0.000 1.180 121 D HN 0.750 nan 8.370 nan 0.000 0.465 122 G N 0.500 109.067 108.800 -0.388 0.000 2.504 122 G HA2 0.255 4.209 3.960 -0.009 0.000 0.257 122 G HA3 0.255 4.209 3.960 -0.009 0.000 0.257 122 G C 0.053 174.413 174.900 -0.900 0.000 1.451 122 G CA -0.326 44.352 45.100 -0.704 0.000 1.059 122 G HN 0.430 nan 8.290 nan 0.000 0.550 123 F N -1.165 118.632 119.950 -0.254 0.000 2.706 123 F HA 0.402 4.925 4.527 -0.007 0.000 0.313 123 F C 1.422 177.053 175.800 -0.282 0.000 1.096 123 F CA -0.271 57.446 58.000 -0.471 0.000 1.219 123 F CB 0.245 38.817 39.000 -0.712 0.000 1.051 123 F HN -0.012 nan 8.300 nan 0.000 0.568 124 M N 2.797 122.404 119.600 0.011 0.000 3.436 124 M HA 0.242 4.716 4.480 -0.009 0.000 0.240 124 M C -0.274 176.111 176.300 0.141 0.000 1.469 124 M CA 0.493 55.906 55.300 0.187 0.000 1.622 124 M CB -0.490 32.288 32.600 0.297 0.000 1.098 124 M HN 0.077 nan 8.290 nan 0.000 0.568 125 R N -1.385 118.952 120.500 -0.272 0.000 2.710 125 R HA 0.421 4.755 4.340 -0.009 0.000 0.270 125 R C -0.239 175.658 176.300 -0.672 0.000 1.021 125 R CA -1.009 54.935 56.100 -0.261 0.000 0.889 125 R CB 1.167 31.384 30.300 -0.139 0.000 1.243 125 R HN 0.152 nan 8.270 nan 0.000 0.464 126 E N 0.764 120.727 120.200 -0.395 0.000 2.085 126 E HA -0.069 4.275 4.350 -0.009 0.000 0.194 126 E C -0.238 176.348 176.600 -0.024 0.000 0.994 126 E CA 1.976 58.247 56.400 -0.215 0.000 0.801 126 E CB 0.154 29.930 29.700 0.126 0.000 0.743 126 E HN 0.511 nan 8.360 nan 0.000 0.453 127 W N -1.047 120.219 121.300 -0.057 0.000 3.074 127 W HA 0.424 5.079 4.660 -0.008 0.000 0.332 127 W C -1.649 174.957 176.519 0.145 0.000 1.253 127 W CA -1.174 56.149 57.345 -0.037 0.000 1.180 127 W CB -0.293 29.051 29.460 -0.192 0.000 1.445 127 W HN -0.013 nan 8.180 nan 0.000 0.573 128 W N 0.491 121.865 121.300 0.123 0.000 3.042 128 W HA 0.741 5.397 4.660 -0.008 0.000 0.342 128 W C -2.515 174.027 176.519 0.039 0.000 1.240 128 W CA -1.859 55.539 57.345 0.087 0.000 1.166 128 W CB 0.781 30.332 29.460 0.151 0.000 1.469 128 W HN 0.298 nan 8.180 nan 0.000 0.579 129 Y N 2.058 122.458 120.300 0.167 0.000 2.377 129 Y HA 0.501 5.046 4.550 -0.010 0.000 0.339 129 Y C 0.045 176.036 175.900 0.152 0.000 1.011 129 Y CA -0.147 57.952 58.100 -0.001 0.000 1.093 129 Y CB 1.732 40.214 38.460 0.036 0.000 1.201 129 Y HN 0.382 nan 8.280 nan 0.000 0.455 130 D N 0.297 120.794 120.400 0.161 0.000 2.610 130 D HA 0.134 4.769 4.640 -0.009 0.000 0.271 130 D C -1.838 174.535 176.300 0.120 0.000 1.174 130 D CA -0.512 53.660 54.000 0.287 0.000 0.949 130 D CB 2.371 43.352 40.800 0.303 0.000 1.430 130 D HN 0.479 nan 8.370 nan 0.000 0.467 131 D N 0.304 120.844 120.400 0.233 0.000 2.198 131 D HA 0.291 4.925 4.640 -0.009 0.000 0.245 131 D C -1.762 174.553 176.300 0.024 0.000 1.079 131 D CA -2.060 52.025 54.000 0.141 0.000 0.854 131 D CB 2.167 43.145 40.800 0.297 0.000 1.148 131 D HN -0.087 nan 8.370 nan 0.000 0.456 132 P HA -0.198 nan 4.420 nan 0.000 0.217 132 P C 1.091 178.390 177.300 -0.001 0.000 1.151 132 P CA 1.753 64.804 63.100 -0.082 0.000 0.849 132 P CB 0.032 31.850 31.700 0.196 0.000 0.787 133 K N -1.560 118.772 120.400 -0.113 0.000 2.442 133 K HA -0.143 4.171 4.320 -0.009 0.000 0.198 133 K C 0.744 177.076 176.600 -0.448 0.000 1.044 133 K CA 1.359 57.478 56.287 -0.279 0.000 0.948 133 K CB -0.633 31.633 32.500 -0.390 0.000 0.762 133 K HN 0.167 nan 8.250 nan 0.000 0.472 134 Y N 1.135 121.425 120.300 -0.017 0.000 2.485 134 Y HA 0.350 4.895 4.550 -0.008 0.000 0.260 134 Y C 0.177 176.014 175.900 -0.104 0.000 1.173 134 Y CA -0.488 57.571 58.100 -0.068 0.000 1.252 134 Y CB 0.498 38.934 38.460 -0.041 0.000 1.123 134 Y HN -0.108 nan 8.280 nan 0.000 0.524 135 L N 0.689 121.922 121.223 0.017 0.000 2.296 135 L HA 0.527 4.862 4.340 -0.009 0.000 0.286 135 L C -0.641 176.290 176.870 0.101 0.000 1.023 135 L CA -0.894 53.945 54.840 -0.002 0.000 0.812 135 L CB 1.724 43.655 42.059 -0.214 0.000 1.223 135 L HN -0.292 nan 8.230 nan 0.000 0.421 136 V N 3.324 123.283 119.914 0.074 0.000 2.427 136 V HA 0.271 4.386 4.120 -0.009 0.000 0.286 136 V C 0.106 176.305 176.094 0.175 0.000 1.034 136 V CA -0.914 61.456 62.300 0.118 0.000 0.893 136 V CB 1.751 33.638 31.823 0.106 0.000 0.982 136 V HN 0.643 nan 8.190 nan 0.000 0.452 137 K N 5.052 125.553 120.400 0.169 0.000 2.339 137 K HA 0.423 4.737 4.320 -0.009 0.000 0.286 137 K C -0.760 175.900 176.600 0.101 0.000 1.050 137 K CA -0.253 56.121 56.287 0.145 0.000 0.956 137 K CB 0.645 33.175 32.500 0.049 0.000 0.990 137 K HN 0.390 nan 8.250 nan 0.000 0.475 138 I N 5.883 126.516 120.570 0.105 0.000 2.328 138 I HA 0.230 4.394 4.170 -0.009 0.000 0.287 138 I C -2.209 173.946 176.117 0.064 0.000 1.012 138 I CA -3.118 58.234 61.300 0.087 0.000 1.195 138 I CB 0.685 38.752 38.000 0.111 0.000 1.350 138 I HN 0.298 nan 8.210 nan 0.000 0.464 139 P HA 0.135 nan 4.420 nan 0.000 0.269 139 P C 0.762 178.085 177.300 0.038 0.000 1.209 139 P CA -0.268 62.847 63.100 0.026 0.000 0.776 139 P CB 0.710 32.413 31.700 0.005 0.000 0.876 140 K N 0.980 121.403 120.400 0.039 0.000 2.152 140 K HA -0.123 4.191 4.320 -0.009 0.000 0.206 140 K C 1.650 178.274 176.600 0.040 0.000 1.048 140 K CA 1.888 58.205 56.287 0.049 0.000 0.933 140 K CB -0.720 31.807 32.500 0.045 0.000 0.721 140 K HN 0.540 nan 8.250 nan 0.000 0.447 141 S N 1.487 117.202 115.700 0.024 0.000 2.547 141 S HA -0.064 4.401 4.470 -0.009 0.000 0.235 141 S C 1.644 176.254 174.600 0.016 0.000 0.980 141 S CA 0.673 58.883 58.200 0.018 0.000 0.941 141 S CB -0.699 62.506 63.200 0.007 0.000 0.763 141 S HN 0.511 nan 8.310 nan 0.000 0.532 142 I N -2.074 118.507 120.570 0.018 0.000 3.833 142 I HA 0.478 4.643 4.170 -0.009 0.000 0.328 142 I C 1.349 177.476 176.117 0.016 0.000 1.554 142 I CA -0.458 60.849 61.300 0.012 0.000 1.116 142 I CB 0.132 38.130 38.000 -0.003 0.000 1.182 142 I HN 0.083 nan 8.210 nan 0.000 0.459 143 E N 2.663 122.883 120.200 0.033 0.000 2.077 143 E HA -0.292 4.053 4.350 -0.009 0.000 0.193 143 E C 1.645 178.205 176.600 -0.067 0.000 0.989 143 E CA 2.218 58.646 56.400 0.047 0.000 0.800 143 E CB 0.051 29.822 29.700 0.118 0.000 0.746 143 E HN 0.749 nan 8.360 nan 0.000 0.452 144 D N 1.204 121.570 120.400 -0.057 0.000 2.116 144 D HA -0.238 4.396 4.640 -0.009 0.000 0.193 144 D C 1.987 178.212 176.300 -0.124 0.000 0.998 144 D CA 2.037 55.972 54.000 -0.109 0.000 0.836 144 D CB -0.626 40.150 40.800 -0.041 0.000 0.951 144 D HN 0.616 nan 8.370 nan 0.000 0.449 145 I N -3.987 116.550 120.570 -0.055 0.000 4.082 145 I HA 0.492 4.657 4.170 -0.009 0.000 0.337 145 I C 1.871 177.979 176.117 -0.015 0.000 1.352 145 I CA 0.027 61.313 61.300 -0.024 0.000 1.097 145 I CB 0.287 38.308 38.000 0.035 0.000 1.048 145 I HN -0.031 nan 8.210 nan 0.000 0.393 146 G N 1.942 110.728 108.800 -0.023 0.000 2.479 146 G HA2 -0.254 3.701 3.960 -0.009 0.000 0.220 146 G HA3 -0.254 3.701 3.960 -0.009 0.000 0.220 146 G C 1.392 176.307 174.900 0.025 0.000 1.115 146 G CA 0.767 45.871 45.100 0.007 0.000 0.757 146 G HN 0.426 nan 8.290 nan 0.000 0.560 147 I N 0.643 121.216 120.570 0.004 0.000 2.423 147 I HA -0.094 4.071 4.170 -0.009 0.000 0.254 147 I C 2.388 178.520 176.117 0.024 0.000 1.151 147 I CA 0.784 62.106 61.300 0.038 0.000 1.421 147 I CB -0.028 37.987 38.000 0.026 0.000 1.079 147 I HN 0.138 nan 8.210 nan 0.000 0.431 148 L N -0.166 121.062 121.223 0.008 0.000 2.465 148 L HA -0.082 4.252 4.340 -0.009 0.000 0.224 148 L C 2.504 179.349 176.870 -0.042 0.000 1.145 148 L CA 0.735 55.577 54.840 0.003 0.000 0.834 148 L CB -0.786 41.295 42.059 0.037 0.000 0.944 148 L HN 0.284 nan 8.230 nan 0.000 0.451 149 A N -0.398 122.394 122.820 -0.048 0.000 2.024 149 A HA -0.254 4.060 4.320 -0.009 0.000 0.220 149 A C 2.318 179.697 177.584 -0.341 0.000 1.164 149 A CA 1.538 53.504 52.037 -0.118 0.000 0.643 149 A CB -0.344 18.653 19.000 -0.006 0.000 0.806 149 A HN 0.410 nan 8.150 nan 0.000 0.451 150 Q N -0.100 119.538 119.800 -0.269 0.000 1.994 150 Q HA -0.071 4.263 4.340 -0.009 0.000 0.198 150 Q C -0.659 175.158 176.000 -0.304 0.000 0.976 150 Q CA 1.819 57.364 55.803 -0.429 0.000 0.828 150 Q CB -1.051 27.694 28.738 0.011 0.000 0.894 150 Q HN 0.467 nan 8.270 nan 0.000 0.432 151 P HA -0.156 nan 4.420 nan 0.000 0.215 151 P C 1.728 178.957 177.300 -0.118 0.000 1.157 151 P CA 0.884 63.957 63.100 -0.044 0.000 0.868 151 P CB -0.311 31.397 31.700 0.013 0.000 0.788 152 L N 0.024 121.160 121.223 -0.145 0.000 2.081 152 L HA -0.143 4.192 4.340 -0.009 0.000 0.212 152 L C 2.415 179.158 176.870 -0.213 0.000 1.080 152 L CA 1.947 56.688 54.840 -0.165 0.000 0.754 152 L CB -1.685 40.307 42.059 -0.110 0.000 0.893 152 L HN -0.082 nan 8.230 nan 0.000 0.433 153 A N -0.670 121.965 122.820 -0.309 0.000 1.917 153 A HA -0.282 4.033 4.320 -0.009 0.000 0.219 153 A C 1.984 179.480 177.584 -0.145 0.000 1.182 153 A CA 2.115 53.989 52.037 -0.271 0.000 0.633 153 A CB -0.900 17.654 19.000 -0.743 0.000 0.819 153 A HN 0.570 nan 8.150 nan 0.000 0.448 154 D N -0.129 120.198 120.400 -0.122 0.000 2.149 154 D HA -0.130 4.505 4.640 -0.009 0.000 0.198 154 D C 1.819 178.082 176.300 -0.063 0.000 0.990 154 D CA 1.384 55.390 54.000 0.011 0.000 0.839 154 D CB -0.347 40.590 40.800 0.228 0.000 0.948 154 D HN 0.583 nan 8.370 nan 0.000 0.460 155 I N 1.097 121.481 120.570 -0.310 0.000 2.406 155 I HA -0.147 4.018 4.170 -0.009 0.000 0.249 155 I C 2.330 178.182 176.117 -0.443 0.000 1.122 155 I CA 0.696 61.569 61.300 -0.712 0.000 1.431 155 I CB -0.063 37.291 38.000 -1.078 0.000 1.087 155 I HN -0.133 nan 8.210 nan 0.000 0.424 156 E N 1.135 121.188 120.200 -0.244 0.000 2.077 156 E HA -0.248 4.097 4.350 -0.009 0.000 0.193 156 E C 2.085 178.642 176.600 -0.073 0.000 0.989 156 E CA 0.927 57.287 56.400 -0.066 0.000 0.800 156 E CB -0.273 29.479 29.700 0.086 0.000 0.746 156 E HN 0.324 nan 8.360 nan 0.000 0.452 157 K N 1.247 121.462 120.400 -0.308 0.000 2.026 157 K HA -0.085 4.230 4.320 -0.009 0.000 0.208 157 K C 2.182 178.706 176.600 -0.127 0.000 1.048 157 K CA 1.187 57.163 56.287 -0.519 0.000 0.929 157 K CB -0.149 31.904 32.500 -0.745 0.000 0.713 157 K HN -0.057 nan 8.250 nan 0.000 0.439 158 S N 1.270 116.937 115.700 -0.055 0.000 2.368 158 S HA -0.074 4.391 4.470 -0.009 0.000 0.225 158 S C 2.085 176.761 174.600 0.128 0.000 1.030 158 S CA 1.372 59.636 58.200 0.105 0.000 0.999 158 S CB -0.178 63.169 63.200 0.244 0.000 0.844 158 S HN 0.306 nan 8.310 nan 0.000 0.459 159 I N 1.278 121.870 120.570 0.037 0.000 2.333 159 I HA -0.119 4.045 4.170 -0.009 0.000 0.246 159 I C 2.685 178.884 176.117 0.138 0.000 1.106 159 I CA 1.034 62.374 61.300 0.067 0.000 1.411 159 I CB -0.446 37.477 38.000 -0.129 0.000 1.082 159 I HN 0.365 nan 8.210 nan 0.000 0.420 160 E N 1.604 121.881 120.200 0.128 0.000 2.070 160 E HA -0.335 4.010 4.350 -0.009 0.000 0.197 160 E C 2.080 178.754 176.600 0.123 0.000 1.004 160 E CA 1.954 58.434 56.400 0.133 0.000 0.805 160 E CB -0.062 29.746 29.700 0.180 0.000 0.744 160 E HN 0.496 nan 8.360 nan 0.000 0.451 161 E N 0.149 120.427 120.200 0.130 0.000 2.047 161 E HA -0.186 4.159 4.350 -0.009 0.000 0.191 161 E C 2.271 178.939 176.600 0.112 0.000 0.987 161 E CA 1.219 57.703 56.400 0.139 0.000 0.799 161 E CB -0.127 29.680 29.700 0.178 0.000 0.752 161 E HN 0.363 nan 8.360 nan 0.000 0.449 162 I N 1.049 121.701 120.570 0.136 0.000 2.118 162 I HA -0.343 3.821 4.170 -0.009 0.000 0.241 162 I C 2.413 178.560 176.117 0.051 0.000 1.070 162 I CA 1.162 62.534 61.300 0.119 0.000 1.327 162 I CB -0.266 37.883 38.000 0.248 0.000 1.034 162 I HN 0.219 nan 8.210 nan 0.000 0.405 163 L N 0.017 121.310 121.223 0.116 0.000 2.083 163 L HA -0.224 4.111 4.340 -0.009 0.000 0.209 163 L C 2.457 179.345 176.870 0.030 0.000 1.083 163 L CA 1.479 56.374 54.840 0.093 0.000 0.752 163 L CB -0.781 41.357 42.059 0.130 0.000 0.899 163 L HN 0.282 nan 8.230 nan 0.000 0.433 164 E N -0.108 120.114 120.200 0.037 0.000 2.051 164 E HA -0.194 4.150 4.350 -0.009 0.000 0.192 164 E C 2.328 178.917 176.600 -0.017 0.000 0.991 164 E CA 1.304 57.716 56.400 0.020 0.000 0.799 164 E CB -0.133 29.589 29.700 0.037 0.000 0.748 164 E HN 0.222 nan 8.360 nan 0.000 0.449 165 V N 1.389 121.286 119.914 -0.029 0.000 2.407 165 V HA -0.233 3.881 4.120 -0.009 0.000 0.248 165 V C 2.088 178.093 176.094 -0.148 0.000 1.055 165 V CA 1.512 63.773 62.300 -0.065 0.000 1.049 165 V CB -0.317 31.481 31.823 -0.042 0.000 0.662 165 V HN 0.271 nan 8.190 nan 0.000 0.455 166 Q N -0.273 119.377 119.800 -0.251 0.000 2.515 166 Q HA -0.077 4.258 4.340 -0.009 0.000 0.212 166 Q C 1.998 177.858 176.000 -0.233 0.000 0.970 166 Q CA 0.597 56.129 55.803 -0.453 0.000 0.941 166 Q CB -0.242 27.868 28.738 -1.045 0.000 0.998 166 Q HN 0.626 nan 8.270 nan 0.000 0.518 167 K N 0.754 121.097 120.400 -0.095 0.000 2.442 167 K HA -0.105 4.210 4.320 -0.009 0.000 0.198 167 K C 1.852 178.435 176.600 -0.029 0.000 1.042 167 K CA 0.488 56.762 56.287 -0.021 0.000 0.958 167 K CB -0.010 32.491 32.500 0.001 0.000 0.766 167 K HN 0.250 nan 8.250 nan 0.000 0.474 168 R N 0.636 121.098 120.500 -0.064 0.000 2.148 168 R HA -0.029 4.306 4.340 -0.009 0.000 0.227 168 R C 0.415 176.694 176.300 -0.036 0.000 1.103 168 R CA 0.654 56.724 56.100 -0.049 0.000 0.983 168 R CB -0.515 29.747 30.300 -0.064 0.000 0.874 168 R HN -0.133 nan 8.270 nan 0.000 0.451 169 V N 3.599 123.484 119.914 -0.049 0.000 2.432 169 V HA 0.109 4.223 4.120 -0.009 0.000 0.271 169 V C -1.382 174.747 176.094 0.059 0.000 1.046 169 V CA -1.448 60.856 62.300 0.007 0.000 0.945 169 V CB 1.317 33.147 31.823 0.011 0.000 0.992 169 V HN 0.072 nan 8.190 nan 0.000 0.471 170 P HA -0.133 nan 4.420 nan 0.000 0.217 170 P C 0.187 177.536 177.300 0.082 0.000 1.158 170 P CA 1.257 64.392 63.100 0.057 0.000 0.887 170 P CB 0.129 31.856 31.700 0.045 0.000 0.792 171 V N -1.677 118.302 119.914 0.109 0.000 2.419 171 V HA 0.198 4.312 4.120 -0.009 0.000 0.287 171 V C -0.569 175.651 176.094 0.210 0.000 1.017 171 V CA -0.536 61.840 62.300 0.127 0.000 0.844 171 V CB 1.505 33.375 31.823 0.079 0.000 1.011 171 V HN 0.107 nan 8.190 nan 0.000 0.429 172 W N 4.087 125.399 121.300 0.019 0.000 3.127 172 W HA 0.226 4.880 4.660 -0.009 0.000 0.344 172 W C 1.354 177.888 176.519 0.025 0.000 1.151 172 W CA 0.334 57.693 57.345 0.022 0.000 1.765 172 W CB 0.479 29.956 29.460 0.029 0.000 1.085 172 W HN 0.631 nan 8.180 nan 0.000 0.596 173 T N -0.830 113.769 114.554 0.076 0.000 2.788 173 T HA 0.356 4.700 4.350 -0.009 0.000 0.287 173 T C 0.555 175.206 174.700 -0.083 0.000 1.007 173 T CA -0.545 61.533 62.100 -0.038 0.000 1.005 173 T CB 0.922 69.803 68.868 0.021 0.000 1.012 173 T HN -0.073 nan 8.240 nan 0.000 0.530 174 c N 0.714 119.259 118.600 -0.091 0.000 2.352 174 c HA 0.373 4.937 4.570 -0.009 0.000 0.387 174 c C 2.096 176.163 174.090 -0.039 0.000 1.294 174 c CA -0.587 55.694 56.329 -0.081 0.000 2.137 174 c CB 0.508 42.960 42.510 -0.095 0.000 2.146 174 c HN 0.959 nan 8.230 nan 0.000 0.559 175 D N 1.330 121.711 120.400 -0.033 0.000 2.158 175 D HA -0.151 4.483 4.640 -0.009 0.000 0.197 175 D C 1.328 177.621 176.300 -0.011 0.000 0.995 175 D CA 1.919 55.908 54.000 -0.017 0.000 0.846 175 D CB -0.418 40.373 40.800 -0.016 0.000 0.941 175 D HN 0.774 nan 8.370 nan 0.000 0.456 176 D N -1.245 119.147 120.400 -0.013 0.000 2.340 176 D HA 0.116 4.750 4.640 -0.009 0.000 0.220 176 D C 1.468 177.767 176.300 -0.001 0.000 1.039 176 D CA 0.794 54.791 54.000 -0.005 0.000 0.866 176 D CB -0.059 40.739 40.800 -0.004 0.000 0.913 176 D HN 0.241 nan 8.370 nan 0.000 0.523 177 G N -0.227 108.570 108.800 -0.004 0.000 2.175 177 G HA2 -0.267 3.687 3.960 -0.009 0.000 0.244 177 G HA3 -0.267 3.687 3.960 -0.009 0.000 0.244 177 G C 0.537 175.440 174.900 0.004 0.000 0.982 177 G CA 0.662 45.765 45.100 0.005 0.000 0.641 177 G HN 0.796 nan 8.290 nan 0.000 0.527 178 T N -2.040 112.509 114.554 -0.008 0.000 2.864 178 T HA 0.742 5.086 4.350 -0.009 0.000 0.276 178 T C 1.082 175.754 174.700 -0.047 0.000 1.006 178 T CA -0.312 61.784 62.100 -0.006 0.000 0.970 178 T CB 1.363 70.235 68.868 0.006 0.000 1.420 178 T HN 0.397 nan 8.240 nan 0.000 0.601 179 L N 1.002 122.194 121.223 -0.051 0.000 2.910 179 L HA 0.330 4.665 4.340 -0.009 0.000 0.252 179 L C 1.382 178.194 176.870 -0.097 0.000 1.195 179 L CA -0.382 54.372 54.840 -0.143 0.000 1.003 179 L CB -0.364 41.617 42.059 -0.130 0.000 1.328 179 L HN 0.499 nan 8.230 nan 0.000 0.540 180 N N 0.777 119.453 118.700 -0.041 0.000 2.289 180 N HA -0.174 4.560 4.740 -0.009 0.000 0.184 180 N C 1.850 177.338 175.510 -0.035 0.000 1.016 180 N CA 1.536 54.580 53.050 -0.009 0.000 0.872 180 N CB -0.297 38.195 38.487 0.008 0.000 0.973 180 N HN 0.568 nan 8.380 nan 0.000 0.433 181 c N 0.296 118.847 118.600 -0.082 0.000 2.576 181 c HA 0.308 4.873 4.570 -0.009 0.000 0.267 181 c C 0.645 174.653 174.090 -0.136 0.000 1.364 181 c CA -0.845 55.430 56.329 -0.091 0.000 1.723 181 c CB -0.613 41.837 42.510 -0.099 0.000 1.778 181 c HN -0.014 nan 8.230 nan 0.000 0.572 182 R N 2.430 122.813 120.500 -0.194 0.000 2.390 182 R HA 0.446 4.780 4.340 -0.009 0.000 0.291 182 R C -0.407 175.855 176.300 -0.064 0.000 1.070 182 R CA 0.305 56.267 56.100 -0.231 0.000 1.014 182 R CB 0.603 30.622 30.300 -0.469 0.000 1.007 182 R HN 0.609 nan 8.270 nan 0.000 0.466 183 K N 1.338 121.732 120.400 -0.010 0.000 2.221 183 K HA 0.484 4.799 4.320 -0.009 0.000 0.258 183 K C -0.636 176.103 176.600 0.231 0.000 0.944 183 K CA -0.830 55.554 56.287 0.162 0.000 0.823 183 K CB 2.270 34.786 32.500 0.027 0.000 1.113 183 K HN 0.150 nan 8.250 nan 0.000 0.431 184 V N 3.437 123.484 119.914 0.222 0.000 2.459 184 V HA 0.278 4.393 4.120 -0.009 0.000 0.295 184 V C -0.819 175.285 176.094 0.017 0.000 1.029 184 V CA -1.012 61.263 62.300 -0.042 0.000 0.874 184 V CB 1.500 32.978 31.823 -0.575 0.000 0.985 184 V HN 0.551 nan 8.190 nan 0.000 0.438 185 L N 6.544 127.553 121.223 -0.356 0.000 2.264 185 L HA 0.600 4.935 4.340 -0.009 0.000 0.289 185 L C -0.386 176.288 176.870 -0.328 0.000 1.044 185 L CA 0.183 54.657 54.840 -0.610 0.000 0.807 185 L CB 1.482 42.744 42.059 -1.328 0.000 1.192 185 L HN 0.453 nan 8.230 nan 0.000 0.425 186 V N 6.455 126.262 119.914 -0.178 0.000 2.311 186 V HA 0.330 4.445 4.120 -0.009 0.000 0.275 186 V C -0.215 175.821 176.094 -0.097 0.000 1.022 186 V CA -0.708 61.510 62.300 -0.137 0.000 0.830 186 V CB 1.399 33.200 31.823 -0.036 0.000 1.012 186 V HN 0.512 nan 8.190 nan 0.000 0.452 187 V N 4.160 124.003 119.914 -0.118 0.000 2.368 187 V HA 0.838 4.952 4.120 -0.009 0.000 0.266 187 V C 0.750 176.833 176.094 -0.020 0.000 1.045 187 V CA 0.262 62.535 62.300 -0.045 0.000 0.899 187 V CB 0.411 32.197 31.823 -0.060 0.000 1.006 187 V HN 1.216 nan 8.190 nan 0.000 0.470 188 G N 3.406 112.216 108.800 0.016 0.000 3.226 188 G HA2 0.148 4.103 3.960 -0.009 0.000 0.685 188 G HA3 0.148 4.103 3.960 -0.009 0.000 0.685 188 G C -0.434 174.494 174.900 0.047 0.000 1.207 188 G CA -0.332 44.789 45.100 0.035 0.000 0.877 188 G HN 1.092 nan 8.290 nan 0.000 0.585 189 T N 0.040 114.629 114.554 0.058 0.000 2.797 189 T HA 1.054 5.399 4.350 -0.009 0.000 0.267 189 T C 1.309 176.031 174.700 0.036 0.000 0.986 189 T CA 0.345 62.481 62.100 0.059 0.000 0.999 189 T CB 1.471 70.397 68.868 0.097 0.000 1.508 189 T HN 2.834 nan 8.240 nan 0.000 0.595 190 G N 1.043 109.850 108.800 0.011 0.000 2.828 190 G HA2 -0.076 3.878 3.960 -0.009 0.000 0.463 190 G HA3 -0.076 3.878 3.960 -0.009 0.000 0.463 190 G C -1.898 173.020 174.900 0.030 0.000 1.394 190 G CA -0.252 44.853 45.100 0.009 0.000 0.862 190 G HN 0.685 nan 8.290 nan 0.000 0.540 191 P HA -0.052 nan 4.420 nan 0.000 0.216 191 P C 2.053 179.384 177.300 0.052 0.000 1.153 191 P CA 1.752 64.876 63.100 0.040 0.000 0.848 191 P CB 0.065 31.795 31.700 0.050 0.000 0.787 192 I N 0.175 120.803 120.570 0.096 0.000 2.202 192 I HA -0.093 4.071 4.170 -0.009 0.000 0.242 192 I C 2.716 178.936 176.117 0.171 0.000 1.091 192 I CA 1.868 63.242 61.300 0.124 0.000 1.368 192 I CB -2.244 35.906 38.000 0.250 0.000 1.058 192 I HN 0.014 nan 8.210 nan 0.000 0.410 193 G N 0.706 109.592 108.800 0.144 0.000 2.418 193 G HA2 -0.159 3.795 3.960 -0.009 0.000 0.217 193 G HA3 -0.159 3.795 3.960 -0.009 0.000 0.217 193 G C 1.870 176.831 174.900 0.100 0.000 1.158 193 G CA 0.966 46.141 45.100 0.125 0.000 0.771 193 G HN 0.256 nan 8.290 nan 0.000 0.545 194 V N 0.919 120.858 119.914 0.043 0.000 2.295 194 V HA -0.145 3.970 4.120 -0.009 0.000 0.246 194 V C 2.937 178.992 176.094 -0.065 0.000 1.049 194 V CA 1.676 63.962 62.300 -0.023 0.000 1.024 194 V CB -0.445 31.350 31.823 -0.045 0.000 0.648 194 V HN 0.340 nan 8.190 nan 0.000 0.447 195 L N -1.710 119.488 121.223 -0.040 0.000 2.056 195 L HA -0.121 4.213 4.340 -0.009 0.000 0.207 195 L C 2.367 179.172 176.870 -0.109 0.000 1.078 195 L CA 1.505 56.302 54.840 -0.072 0.000 0.749 195 L CB -0.678 41.348 42.059 -0.056 0.000 0.901 195 L HN 0.190 nan 8.230 nan 0.000 0.433 196 F N 0.419 120.296 119.950 -0.121 0.000 2.120 196 F HA -0.294 4.227 4.527 -0.010 0.000 0.300 196 F C 2.646 178.461 175.800 0.026 0.000 1.095 196 F CA 2.071 60.017 58.000 -0.091 0.000 1.249 196 F CB -0.932 38.044 39.000 -0.041 0.000 0.995 196 F HN 0.014 nan 8.300 nan 0.000 0.480 197 T N 0.521 115.184 114.554 0.181 0.000 2.674 197 T HA -0.170 4.174 4.350 -0.009 0.000 0.265 197 T C 2.210 176.873 174.700 -0.061 0.000 1.039 197 T CA 1.439 63.590 62.100 0.086 0.000 1.150 197 T CB -0.623 68.234 68.868 -0.018 0.000 0.864 197 T HN 0.135 nan 8.240 nan 0.000 0.427 198 L N 0.261 121.331 121.223 -0.255 0.000 2.012 198 L HA -0.101 4.233 4.340 -0.009 0.000 0.210 198 L C 2.478 179.200 176.870 -0.247 0.000 1.073 198 L CA 0.930 55.455 54.840 -0.525 0.000 0.748 198 L CB -0.555 40.824 42.059 -1.133 0.000 0.891 198 L HN 0.203 nan 8.230 nan 0.000 0.431 199 L N -1.093 120.068 121.223 -0.103 0.000 2.056 199 L HA -0.156 4.178 4.340 -0.009 0.000 0.207 199 L C 2.307 178.952 176.870 -0.376 0.000 1.078 199 L CA 1.666 56.372 54.840 -0.223 0.000 0.749 199 L CB -0.544 41.291 42.059 -0.372 0.000 0.901 199 L HN -0.019 nan 8.230 nan 0.000 0.433 200 F N -0.020 119.878 119.950 -0.085 0.000 2.126 200 F HA -0.200 4.321 4.527 -0.009 0.000 0.299 200 F C 2.580 178.413 175.800 0.054 0.000 1.096 200 F CA 1.220 59.258 58.000 0.064 0.000 1.255 200 F CB -0.571 38.516 39.000 0.145 0.000 0.997 200 F HN 0.061 nan 8.300 nan 0.000 0.479 201 R N -0.293 120.309 120.500 0.169 0.000 2.073 201 R HA -0.099 4.235 4.340 -0.009 0.000 0.234 201 R C 2.149 178.545 176.300 0.159 0.000 1.134 201 R CA 1.746 57.907 56.100 0.101 0.000 0.952 201 R CB -1.662 28.603 30.300 -0.058 0.000 0.850 201 R HN 0.221 nan 8.270 nan 0.000 0.433 202 T N 1.083 115.718 114.554 0.135 0.000 2.685 202 T HA -0.180 4.165 4.350 -0.009 0.000 0.268 202 T C 1.467 176.270 174.700 0.170 0.000 1.034 202 T CA 1.489 63.680 62.100 0.151 0.000 1.149 202 T CB -0.330 68.578 68.868 0.067 0.000 0.860 202 T HN 0.185 nan 8.240 nan 0.000 0.449 203 Y N 0.796 121.179 120.300 0.137 0.000 2.616 203 Y HA 0.266 4.811 4.550 -0.009 0.000 0.296 203 Y C 2.147 178.135 175.900 0.147 0.000 1.154 203 Y CA -0.148 58.039 58.100 0.144 0.000 1.325 203 Y CB -0.799 37.769 38.460 0.179 0.000 1.007 203 Y HN 0.422 nan 8.280 nan 0.000 0.542 204 G N -0.698 108.277 108.800 0.291 0.000 2.176 204 G HA2 -0.251 3.704 3.960 -0.009 0.000 0.232 204 G HA3 -0.251 3.704 3.960 -0.009 0.000 0.232 204 G C -0.092 174.901 174.900 0.154 0.000 0.986 204 G CA -0.123 45.090 45.100 0.188 0.000 0.643 204 G HN 0.160 nan 8.290 nan 0.000 0.522 205 L N 1.267 122.615 121.223 0.208 0.000 2.436 205 L HA 0.483 4.818 4.340 -0.009 0.000 0.265 205 L C 0.948 177.880 176.870 0.102 0.000 1.168 205 L CA -0.169 54.754 54.840 0.138 0.000 0.815 205 L CB 0.511 42.670 42.059 0.166 0.000 1.109 205 L HN 0.251 nan 8.230 nan 0.000 0.462 206 E N 0.731 120.983 120.200 0.088 0.000 2.360 206 E HA 0.329 4.674 4.350 -0.009 0.000 0.269 206 E C -1.096 175.598 176.600 0.157 0.000 1.022 206 E CA -0.289 56.167 56.400 0.093 0.000 0.887 206 E CB 1.086 30.908 29.700 0.203 0.000 0.990 206 E HN 0.220 nan 8.360 nan 0.000 0.426 207 V N 3.721 123.648 119.914 0.022 0.000 2.604 207 V HA 0.286 4.401 4.120 -0.009 0.000 0.305 207 V C -0.683 175.407 176.094 -0.006 0.000 1.043 207 V CA -0.971 61.391 62.300 0.104 0.000 0.888 207 V CB 1.481 33.336 31.823 0.052 0.000 0.995 207 V HN 0.663 nan 8.190 nan 0.000 0.429 208 W N 4.820 126.154 121.300 0.057 0.000 2.361 208 W HA 0.554 5.209 4.660 -0.009 0.000 0.314 208 W C -0.291 176.195 176.519 -0.054 0.000 1.041 208 W CA -0.697 56.669 57.345 0.035 0.000 1.241 208 W CB 1.789 31.294 29.460 0.074 0.000 1.279 208 W HN 0.421 nan 8.180 nan 0.000 0.436 209 M N 3.016 122.691 119.600 0.125 0.000 2.250 209 M HA 0.536 5.010 4.480 -0.009 0.000 0.344 209 M C 0.164 176.410 176.300 -0.090 0.000 1.150 209 M CA 0.022 55.359 55.300 0.062 0.000 1.147 209 M CB 1.184 33.877 32.600 0.154 0.000 1.498 209 M HN 0.354 nan 8.290 nan 0.000 0.461 210 A N 3.276 126.031 122.820 -0.109 0.000 2.427 210 A HA 0.741 5.055 4.320 -0.009 0.000 0.298 210 A C -1.332 176.172 177.584 -0.134 0.000 1.036 210 A CA -0.657 51.266 52.037 -0.190 0.000 0.701 210 A CB 1.409 20.477 19.000 0.114 0.000 1.250 210 A HN 0.965 nan 8.150 nan 0.000 0.412 211 N N -0.044 118.521 118.700 -0.224 0.000 2.591 211 N HA 0.387 5.122 4.740 -0.009 0.000 0.263 211 N C -0.677 174.795 175.510 -0.063 0.000 1.308 211 N CA -0.722 52.309 53.050 -0.033 0.000 0.837 211 N CB 1.631 40.188 38.487 0.116 0.000 1.548 211 N HN 0.583 nan 8.380 nan 0.000 0.493 212 R N 2.102 122.588 120.500 -0.024 0.000 4.496 212 R HA 0.248 4.582 4.340 -0.009 0.000 0.211 212 R C -0.596 175.696 176.300 -0.012 0.000 1.738 212 R CA 0.083 56.148 56.100 -0.058 0.000 1.528 212 R CB -0.548 29.732 30.300 -0.034 0.000 1.414 212 R HN 0.545 nan 8.270 nan 0.000 0.812 213 R N -1.851 118.660 120.500 0.019 0.000 3.139 213 R HA 0.170 4.504 4.340 -0.009 0.000 0.287 213 R C -1.385 175.009 176.300 0.157 0.000 0.978 213 R CA -1.086 55.054 56.100 0.067 0.000 0.837 213 R CB 0.380 30.731 30.300 0.085 0.000 1.330 213 R HN -0.154 nan 8.270 nan 0.000 0.527 214 E N 1.061 121.312 120.200 0.086 0.000 2.392 214 E HA 0.274 4.619 4.350 -0.009 0.000 0.256 214 E C -2.112 174.423 176.600 -0.107 0.000 1.145 214 E CA -1.820 54.596 56.400 0.028 0.000 0.929 214 E CB 0.358 30.044 29.700 -0.023 0.000 0.998 214 E HN 0.366 nan 8.360 nan 0.000 0.442 215 P HA 0.005 nan 4.420 nan 0.000 0.271 215 P C -0.025 177.139 177.300 -0.226 0.000 1.216 215 P CA -0.005 62.766 63.100 -0.550 0.000 0.771 215 P CB 0.224 31.451 31.700 -0.789 0.000 0.864 216 T N -1.153 113.315 114.554 -0.144 0.000 2.698 216 T HA 0.049 4.394 4.350 -0.009 0.000 0.295 216 T C 1.224 175.866 174.700 -0.098 0.000 1.007 216 T CA -0.275 61.779 62.100 -0.078 0.000 0.980 216 T CB 0.411 69.242 68.868 -0.061 0.000 1.036 216 T HN 0.438 nan 8.240 nan 0.000 0.526 217 E N -0.487 119.676 120.200 -0.061 0.000 2.085 217 E HA -0.144 4.201 4.350 -0.009 0.000 0.194 217 E C 2.104 178.660 176.600 -0.073 0.000 0.994 217 E CA 1.351 57.715 56.400 -0.061 0.000 0.801 217 E CB -0.214 29.464 29.700 -0.036 0.000 0.743 217 E HN 0.549 nan 8.360 nan 0.000 0.453 218 V N 1.195 121.067 119.914 -0.070 0.000 2.307 218 V HA -0.242 3.873 4.120 -0.009 0.000 0.245 218 V C 2.023 178.058 176.094 -0.098 0.000 1.045 218 V CA 2.067 64.323 62.300 -0.074 0.000 1.024 218 V CB -0.551 31.235 31.823 -0.062 0.000 0.651 218 V HN 0.262 nan 8.190 nan 0.000 0.449 219 E N -0.070 120.064 120.200 -0.110 0.000 2.110 219 E HA -0.311 4.034 4.350 -0.009 0.000 0.193 219 E C 2.250 178.753 176.600 -0.162 0.000 0.988 219 E CA 1.388 57.711 56.400 -0.129 0.000 0.804 219 E CB -0.200 29.411 29.700 -0.148 0.000 0.745 219 E HN 0.479 nan 8.360 nan 0.000 0.458 220 Q N 0.460 120.158 119.800 -0.170 0.000 2.124 220 Q HA -0.109 4.226 4.340 -0.009 0.000 0.202 220 Q C 1.978 177.904 176.000 -0.124 0.000 0.977 220 Q CA 1.786 57.493 55.803 -0.159 0.000 0.850 220 Q CB -0.260 28.395 28.738 -0.139 0.000 0.901 220 Q HN 0.178 nan 8.270 nan 0.000 0.429 221 T N -0.694 113.794 114.554 -0.110 0.000 2.737 221 T HA -0.082 4.262 4.350 -0.009 0.000 0.265 221 T C 1.773 176.397 174.700 -0.127 0.000 1.038 221 T CA 1.310 63.351 62.100 -0.097 0.000 1.144 221 T CB -0.343 68.478 68.868 -0.078 0.000 0.866 221 T HN 0.076 nan 8.240 nan 0.000 0.434 222 V N 1.449 121.268 119.914 -0.158 0.000 2.295 222 V HA -0.143 3.971 4.120 -0.009 0.000 0.246 222 V C 2.408 178.368 176.094 -0.224 0.000 1.049 222 V CA 1.383 63.547 62.300 -0.227 0.000 1.024 222 V CB -0.667 31.023 31.823 -0.221 0.000 0.648 222 V HN 0.458 nan 8.190 nan 0.000 0.447 223 I N -0.114 120.355 120.570 -0.167 0.000 2.091 223 I HA -0.381 3.783 4.170 -0.009 0.000 0.240 223 I C 2.571 178.603 176.117 -0.143 0.000 1.046 223 I CA 2.236 63.449 61.300 -0.145 0.000 1.306 223 I CB -0.320 37.607 38.000 -0.123 0.000 1.018 223 I HN 0.392 nan 8.210 nan 0.000 0.404 224 E N -0.159 119.967 120.200 -0.122 0.000 2.076 224 E HA -0.202 4.143 4.350 -0.009 0.000 0.190 224 E C 2.145 178.692 176.600 -0.089 0.000 0.979 224 E CA 0.825 57.170 56.400 -0.093 0.000 0.807 224 E CB 0.015 29.672 29.700 -0.073 0.000 0.761 224 E HN 0.396 nan 8.360 nan 0.000 0.454 225 E N -0.243 119.892 120.200 -0.109 0.000 2.107 225 E HA -0.119 4.226 4.350 -0.009 0.000 0.191 225 E C 1.782 178.316 176.600 -0.111 0.000 0.982 225 E CA 1.530 57.886 56.400 -0.073 0.000 0.809 225 E CB 0.227 29.893 29.700 -0.056 0.000 0.756 225 E HN 0.272 nan 8.360 nan 0.000 0.459 226 T N -2.189 112.183 114.554 -0.303 0.000 3.060 226 T HA 0.121 4.466 4.350 -0.009 0.000 0.249 226 T C 0.333 174.908 174.700 -0.208 0.000 1.079 226 T CA -0.106 61.730 62.100 -0.441 0.000 1.013 226 T CB 0.018 68.413 68.868 -0.788 0.000 0.975 226 T HN 0.059 nan 8.240 nan 0.000 0.518 227 K N 1.215 121.523 120.400 -0.155 0.000 3.239 227 K HA -0.112 4.203 4.320 -0.009 0.000 0.270 227 K C -0.616 175.875 176.600 -0.183 0.000 1.049 227 K CA 0.380 56.589 56.287 -0.131 0.000 0.769 227 K CB -2.432 30.023 32.500 -0.076 0.000 1.305 227 K HN 0.434 nan 8.250 nan 0.000 0.469 228 T N 0.959 115.389 114.554 -0.207 0.000 2.925 228 T HA 0.332 4.676 4.350 -0.009 0.000 0.285 228 T C 0.126 174.654 174.700 -0.287 0.000 1.021 228 T CA -0.832 61.122 62.100 -0.243 0.000 1.042 228 T CB 0.978 69.731 68.868 -0.192 0.000 1.037 228 T HN 0.172 nan 8.240 nan 0.000 0.481 229 N N 1.078 119.491 118.700 -0.479 0.000 2.466 229 N HA 0.367 5.101 4.740 -0.009 0.000 0.294 229 N C -1.383 174.024 175.510 -0.172 0.000 1.129 229 N CA -0.379 52.344 53.050 -0.545 0.000 0.931 229 N CB 1.884 39.478 38.487 -1.489 0.000 1.193 229 N HN 0.579 nan 8.380 nan 0.000 0.500 230 Y N 0.943 121.190 120.300 -0.088 0.000 2.499 230 Y HA 0.398 4.942 4.550 -0.009 0.000 0.347 230 Y C -1.535 174.526 175.900 0.267 0.000 0.987 230 Y CA -0.956 57.190 58.100 0.077 0.000 1.044 230 Y CB 1.270 39.737 38.460 0.012 0.000 1.245 230 Y HN 0.476 nan 8.280 nan 0.000 0.461 231 Y N 6.050 126.108 120.300 -0.403 0.000 2.329 231 Y HA 0.362 4.906 4.550 -0.009 0.000 0.328 231 Y C -0.923 174.656 175.900 -0.536 0.000 0.992 231 Y CA -1.388 56.570 58.100 -0.237 0.000 1.151 231 Y CB 0.854 39.292 38.460 -0.037 0.000 1.150 231 Y HN 0.702 nan 8.280 nan 0.000 0.450 232 N N 3.033 121.325 118.700 -0.681 0.000 2.427 232 N HA -0.021 4.714 4.740 -0.009 0.000 0.269 232 N C 0.396 175.256 175.510 -1.083 0.000 1.235 232 N CA 0.881 53.561 53.050 -0.616 0.000 0.934 232 N CB 0.889 39.207 38.487 -0.282 0.000 1.121 232 N HN 0.711 nan 8.380 nan 0.000 0.480 233 S N 1.064 116.316 115.700 -0.747 0.000 2.557 233 S HA 0.066 4.530 4.470 -0.009 0.000 0.223 233 S C 1.511 175.860 174.600 -0.419 0.000 0.969 233 S CA -0.296 57.468 58.200 -0.728 0.000 0.927 233 S CB 0.078 62.895 63.200 -0.638 0.000 0.806 233 S HN 0.366 nan 8.310 nan 0.000 0.489 234 S N 3.271 118.789 115.700 -0.304 0.000 2.389 234 S HA -0.103 4.362 4.470 -0.009 0.000 0.231 234 S C 1.158 175.675 174.600 -0.139 0.000 1.052 234 S CA 1.437 59.537 58.200 -0.167 0.000 1.053 234 S CB -0.389 62.733 63.200 -0.131 0.000 0.886 234 S HN 0.652 nan 8.310 nan 0.000 0.456 235 N N 1.005 119.604 118.700 -0.168 0.000 2.453 235 N HA 0.342 5.077 4.740 -0.009 0.000 0.270 235 N C 0.593 176.055 175.510 -0.079 0.000 1.195 235 N CA 0.579 53.571 53.050 -0.097 0.000 0.902 235 N CB 0.621 39.068 38.487 -0.066 0.000 1.186 235 N HN 0.449 nan 8.380 nan 0.000 0.510 236 G N 0.581 109.302 108.800 -0.132 0.000 2.693 236 G HA2 -0.311 3.644 3.960 -0.009 0.000 0.226 236 G HA3 -0.311 3.644 3.960 -0.009 0.000 0.226 236 G C -0.182 174.642 174.900 -0.127 0.000 1.354 236 G CA -0.362 44.692 45.100 -0.076 0.000 0.873 236 G HN 0.351 nan 8.290 nan 0.000 0.562 237 Y N 0.086 120.467 120.300 0.135 0.000 2.481 237 Y HA 0.220 4.765 4.550 -0.009 0.000 0.247 237 Y C 2.317 178.220 175.900 0.005 0.000 1.151 237 Y CA 0.615 58.775 58.100 0.100 0.000 1.238 237 Y CB 0.456 38.915 38.460 -0.002 0.000 1.179 237 Y HN 0.469 nan 8.280 nan 0.000 0.524 238 D N 0.802 121.287 120.400 0.141 0.000 2.133 238 D HA -0.190 4.444 4.640 -0.009 0.000 0.195 238 D C 1.846 178.171 176.300 0.042 0.000 0.997 238 D CA 1.533 55.575 54.000 0.071 0.000 0.840 238 D CB 0.115 40.948 40.800 0.056 0.000 0.947 238 D HN 0.126 nan 8.370 nan 0.000 0.452 239 K N -0.215 120.236 120.400 0.086 0.000 2.103 239 K HA -0.009 4.306 4.320 -0.009 0.000 0.204 239 K C 1.866 178.440 176.600 -0.043 0.000 1.052 239 K CA 0.144 56.479 56.287 0.080 0.000 0.945 239 K CB -0.368 32.241 32.500 0.183 0.000 0.722 239 K HN 0.032 nan 8.250 nan 0.000 0.443 240 L N 1.378 122.412 121.223 -0.315 0.000 2.017 240 L HA -0.163 4.171 4.340 -0.009 0.000 0.208 240 L C 2.049 178.769 176.870 -0.250 0.000 1.073 240 L CA 1.857 56.374 54.840 -0.538 0.000 0.745 240 L CB -0.427 40.987 42.059 -1.075 0.000 0.894 240 L HN 0.062 nan 8.230 nan 0.000 0.432 241 K N -0.706 119.611 120.400 -0.139 0.000 2.044 241 K HA -0.230 4.084 4.320 -0.009 0.000 0.210 241 K C 1.753 178.286 176.600 -0.112 0.000 1.049 241 K CA 2.044 58.269 56.287 -0.103 0.000 0.927 241 K CB -0.192 32.280 32.500 -0.046 0.000 0.713 241 K HN 0.403 nan 8.250 nan 0.000 0.443 242 D N -0.444 119.911 120.400 -0.075 0.000 2.178 242 D HA -0.096 4.539 4.640 -0.009 0.000 0.202 242 D C 1.926 178.188 176.300 -0.063 0.000 0.974 242 D CA 1.561 55.527 54.000 -0.056 0.000 0.841 242 D CB 0.094 40.879 40.800 -0.024 0.000 0.953 242 D HN 0.366 nan 8.370 nan 0.000 0.478 243 S N -0.857 114.798 115.700 -0.074 0.000 2.475 243 S HA 0.053 4.518 4.470 -0.009 0.000 0.224 243 S C 1.968 176.508 174.600 -0.100 0.000 1.042 243 S CA 0.004 58.171 58.200 -0.055 0.000 0.935 243 S CB 0.261 63.461 63.200 -0.001 0.000 0.801 243 S HN 0.056 nan 8.310 nan 0.000 0.509 244 V N 0.920 120.712 119.914 -0.204 0.000 3.048 244 V HA 0.484 4.598 4.120 -0.009 0.000 0.241 244 V C 1.536 177.370 176.094 -0.432 0.000 1.129 244 V CA 0.803 62.890 62.300 -0.354 0.000 1.128 244 V CB -0.462 30.980 31.823 -0.634 0.000 0.849 244 V HN 0.836 nan 8.190 nan 0.000 0.475 245 G N 0.728 109.305 108.800 -0.371 0.000 2.475 245 G HA2 -0.173 3.782 3.960 -0.009 0.000 0.223 245 G HA3 -0.173 3.782 3.960 -0.009 0.000 0.223 245 G C -0.356 174.282 174.900 -0.438 0.000 1.201 245 G CA -0.243 44.659 45.100 -0.330 0.000 0.962 245 G HN 0.320 nan 8.290 nan 0.000 0.586 246 K N -0.410 119.749 120.400 -0.402 0.000 2.098 246 K HA 0.671 4.986 4.320 -0.009 0.000 0.258 246 K C -0.763 175.554 176.600 -0.472 0.000 0.973 246 K CA -0.380 55.733 56.287 -0.292 0.000 0.898 246 K CB 1.054 33.472 32.500 -0.135 0.000 1.057 246 K HN 0.283 nan 8.250 nan 0.000 0.447 247 F N 0.364 120.204 119.950 -0.184 0.000 2.470 247 F HA 0.185 4.707 4.527 -0.009 0.000 0.329 247 F C 1.357 177.119 175.800 -0.063 0.000 1.072 247 F CA -0.540 57.365 58.000 -0.159 0.000 0.989 247 F CB 1.303 40.187 39.000 -0.193 0.000 1.193 247 F HN 0.563 nan 8.300 nan 0.000 0.481 248 D N 0.580 121.077 120.400 0.162 0.000 2.249 248 D HA 0.052 4.687 4.640 -0.009 0.000 0.205 248 D C -0.113 176.344 176.300 0.260 0.000 0.962 248 D CA 1.266 55.410 54.000 0.239 0.000 0.860 248 D CB 0.736 41.689 40.800 0.255 0.000 0.955 248 D HN 0.036 nan 8.370 nan 0.000 0.505 249 V N 1.578 121.592 119.914 0.166 0.000 2.686 249 V HA 0.388 4.502 4.120 -0.009 0.000 0.306 249 V C -0.502 175.563 176.094 -0.048 0.000 1.065 249 V CA -0.703 61.637 62.300 0.067 0.000 0.894 249 V CB 2.745 34.575 31.823 0.011 0.000 1.004 249 V HN -0.104 nan 8.190 nan 0.000 0.424 250 I N 5.097 125.616 120.570 -0.085 0.000 2.498 250 I HA 0.507 4.672 4.170 -0.009 0.000 0.290 250 I C -1.029 174.979 176.117 -0.181 0.000 1.032 250 I CA -0.644 60.542 61.300 -0.190 0.000 1.073 250 I CB 2.164 40.029 38.000 -0.226 0.000 1.251 250 I HN 0.324 nan 8.210 nan 0.000 0.426 251 I N 4.252 124.671 120.570 -0.252 0.000 2.330 251 I HA 0.174 4.339 4.170 -0.009 0.000 0.289 251 I C -0.193 175.757 176.117 -0.278 0.000 1.001 251 I CA -0.296 60.799 61.300 -0.341 0.000 1.193 251 I CB 1.164 38.751 38.000 -0.688 0.000 1.345 251 I HN 0.556 nan 8.210 nan 0.000 0.461 252 D N 6.059 126.345 120.400 -0.191 0.000 2.359 252 D HA 0.342 4.976 4.640 -0.009 0.000 0.250 252 D C 0.557 176.811 176.300 -0.076 0.000 1.264 252 D CA -0.003 53.927 54.000 -0.118 0.000 0.911 252 D CB 0.889 41.645 40.800 -0.074 0.000 1.056 252 D HN 0.626 nan 8.370 nan 0.000 0.499 253 A N 3.365 126.144 122.820 -0.070 0.000 2.574 253 A HA 0.263 4.577 4.320 -0.009 0.000 0.283 253 A C 0.710 178.333 177.584 0.064 0.000 1.270 253 A CA -0.325 51.733 52.037 0.036 0.000 0.945 253 A CB -0.278 18.724 19.000 0.003 0.000 1.127 253 A HN 0.509 nan 8.150 nan 0.000 0.522 254 T N -3.741 110.834 114.554 0.035 0.000 2.929 254 T HA 0.518 4.863 4.350 -0.009 0.000 0.284 254 T C 0.864 175.596 174.700 0.053 0.000 1.014 254 T CA 0.129 62.256 62.100 0.045 0.000 1.051 254 T CB 1.715 70.604 68.868 0.035 0.000 1.028 254 T HN 0.352 nan 8.240 nan 0.000 0.485 255 G N 0.415 109.254 108.800 0.065 0.000 3.327 255 G HA2 0.491 4.445 3.960 -0.009 0.000 0.240 255 G HA3 0.491 4.445 3.960 -0.009 0.000 0.240 255 G C 0.636 175.575 174.900 0.066 0.000 1.222 255 G CA -0.036 45.110 45.100 0.077 0.000 0.871 255 G HN 1.100 nan 8.290 nan 0.000 0.525 256 A N -0.123 122.728 122.820 0.052 0.000 2.645 256 A HA 0.437 4.752 4.320 -0.009 0.000 0.245 256 A C 0.351 177.960 177.584 0.041 0.000 1.758 256 A CA -0.343 51.721 52.037 0.045 0.000 0.850 256 A CB 0.094 19.119 19.000 0.042 0.000 1.656 256 A HN 0.249 nan 8.150 nan 0.000 0.641 257 D N -0.672 119.750 120.400 0.036 0.000 2.210 257 D HA 0.285 4.920 4.640 -0.009 0.000 0.249 257 D C 1.244 177.559 176.300 0.026 0.000 1.062 257 D CA 0.150 54.168 54.000 0.030 0.000 0.891 257 D CB 1.602 42.419 40.800 0.029 0.000 1.186 257 D HN 0.268 nan 8.370 nan 0.000 0.432 258 V N 1.726 121.653 119.914 0.022 0.000 3.305 258 V HA -0.096 4.018 4.120 -0.009 0.000 0.269 258 V C 1.539 177.637 176.094 0.008 0.000 1.157 258 V CA 0.943 63.252 62.300 0.014 0.000 1.157 258 V CB -0.969 30.862 31.823 0.014 0.000 0.772 258 V HN 0.416 nan 8.190 nan 0.000 0.498 259 N N 0.541 119.249 118.700 0.014 0.000 2.223 259 N HA -0.093 4.642 4.740 -0.009 0.000 0.185 259 N C 1.619 177.136 175.510 0.012 0.000 1.016 259 N CA 1.353 54.410 53.050 0.013 0.000 0.863 259 N CB -0.414 38.085 38.487 0.019 0.000 0.983 259 N HN 0.493 nan 8.380 nan 0.000 0.429 260 I N 1.240 121.821 120.570 0.020 0.000 2.161 260 I HA -0.351 3.814 4.170 -0.009 0.000 0.246 260 I C 1.496 177.587 176.117 -0.043 0.000 1.048 260 I CA 1.539 62.847 61.300 0.014 0.000 1.314 260 I CB -0.251 37.759 38.000 0.017 0.000 1.014 260 I HN 0.205 nan 8.210 nan 0.000 0.418 261 L N -0.403 120.793 121.223 -0.045 0.000 2.046 261 L HA -0.119 4.216 4.340 -0.009 0.000 0.208 261 L C 2.617 179.446 176.870 -0.069 0.000 1.077 261 L CA 1.382 56.181 54.840 -0.068 0.000 0.747 261 L CB -1.695 40.337 42.059 -0.045 0.000 0.896 261 L HN 0.437 nan 8.230 nan 0.000 0.432 262 G N 0.143 108.920 108.800 -0.039 0.000 2.450 262 G HA2 -0.258 3.696 3.960 -0.009 0.000 0.220 262 G HA3 -0.258 3.696 3.960 -0.009 0.000 0.220 262 G C 1.414 176.290 174.900 -0.039 0.000 1.130 262 G CA 0.810 45.891 45.100 -0.032 0.000 0.760 262 G HN 0.344 nan 8.290 nan 0.000 0.557 263 N N 0.042 118.716 118.700 -0.043 0.000 2.333 263 N HA -0.058 4.677 4.740 -0.009 0.000 0.178 263 N C 2.433 177.814 175.510 -0.215 0.000 1.018 263 N CA 1.453 54.479 53.050 -0.040 0.000 0.882 263 N CB -0.018 38.522 38.487 0.087 0.000 0.984 263 N HN 0.399 nan 8.380 nan 0.000 0.434 264 V N -1.667 118.052 119.914 -0.325 0.000 3.174 264 V HA 0.188 4.303 4.120 -0.009 0.000 0.254 264 V C 2.019 177.962 176.094 -0.251 0.000 1.120 264 V CA 0.399 62.425 62.300 -0.457 0.000 1.114 264 V CB -0.491 31.003 31.823 -0.547 0.000 0.756 264 V HN 0.014 nan 8.190 nan 0.000 0.467 265 I N 1.068 121.541 120.570 -0.161 0.000 2.208 265 I HA -0.114 4.051 4.170 -0.009 0.000 0.245 265 I C -0.087 175.982 176.117 -0.080 0.000 1.097 265 I CA 1.801 63.040 61.300 -0.102 0.000 1.363 265 I CB -1.350 36.608 38.000 -0.071 0.000 1.051 265 I HN 0.373 nan 8.210 nan 0.000 0.413 266 P HA -0.119 nan 4.420 nan 0.000 0.225 266 P C 1.299 178.567 177.300 -0.052 0.000 1.148 266 P CA 1.081 64.147 63.100 -0.056 0.000 0.779 266 P CB 0.044 31.716 31.700 -0.045 0.000 0.780 267 L N -2.177 119.004 121.223 -0.071 0.000 2.592 267 L HA 0.109 4.444 4.340 -0.009 0.000 0.227 267 L C 0.751 177.641 176.870 0.032 0.000 1.127 267 L CA 0.072 54.901 54.840 -0.019 0.000 0.884 267 L CB -0.695 41.349 42.059 -0.025 0.000 1.065 267 L HN -0.014 nan 8.230 nan 0.000 0.457 268 L N 0.239 121.455 121.223 -0.011 0.000 2.367 268 L HA 0.493 4.828 4.340 -0.009 0.000 0.275 268 L C 0.958 177.835 176.870 0.012 0.000 1.129 268 L CA 0.076 54.922 54.840 0.011 0.000 0.839 268 L CB 0.522 42.574 42.059 -0.012 0.000 1.133 268 L HN 0.097 nan 8.230 nan 0.000 0.453 269 G N 4.603 113.420 108.800 0.029 0.000 2.557 269 G HA2 0.320 4.274 3.960 -0.009 0.000 0.292 269 G HA3 0.320 4.274 3.960 -0.009 0.000 0.292 269 G C -0.376 174.546 174.900 0.037 0.000 1.237 269 G CA -0.879 44.228 45.100 0.012 0.000 0.978 269 G HN 0.652 nan 8.290 nan 0.000 0.498 270 R N 0.636 121.158 120.500 0.035 0.000 2.538 270 R HA -0.012 4.322 4.340 -0.009 0.000 0.282 270 R C 0.115 176.469 176.300 0.091 0.000 1.009 270 R CA 0.342 56.473 56.100 0.052 0.000 1.063 270 R CB 0.113 30.439 30.300 0.044 0.000 0.945 270 R HN 0.658 nan 8.270 nan 0.000 0.414 271 N N -0.832 117.908 118.700 0.067 0.000 2.753 271 N HA -0.157 4.577 4.740 -0.009 0.000 0.251 271 N C 0.200 175.729 175.510 0.032 0.000 1.097 271 N CA 1.427 54.506 53.050 0.049 0.000 0.786 271 N CB -1.387 37.154 38.487 0.091 0.000 1.137 271 N HN 0.827 nan 8.380 nan 0.000 0.566 272 G N -0.649 108.188 108.800 0.061 0.000 2.547 272 G HA2 0.594 4.548 3.960 -0.009 0.000 0.291 272 G HA3 0.594 4.548 3.960 -0.009 0.000 0.291 272 G C -0.314 174.590 174.900 0.007 0.000 1.211 272 G CA -0.293 44.856 45.100 0.082 0.000 0.950 272 G HN 0.087 nan 8.290 nan 0.000 0.504 273 V N 0.459 120.384 119.914 0.018 0.000 2.531 273 V HA 0.343 4.458 4.120 -0.009 0.000 0.301 273 V C -0.708 175.386 176.094 -0.001 0.000 1.034 273 V CA -0.669 61.625 62.300 -0.011 0.000 0.865 273 V CB 1.597 33.404 31.823 -0.026 0.000 0.995 273 V HN 0.633 nan 8.190 nan 0.000 0.424 274 L N 5.155 126.369 121.223 -0.014 0.000 2.259 274 L HA 0.758 5.093 4.340 -0.009 0.000 0.288 274 L C 0.653 177.515 176.870 -0.014 0.000 1.051 274 L CA 0.228 55.050 54.840 -0.030 0.000 0.824 274 L CB 0.832 42.866 42.059 -0.042 0.000 1.206 274 L HN 0.691 nan 8.230 nan 0.000 0.429 275 G N 6.629 115.420 108.800 -0.015 0.000 2.391 275 G HA2 0.414 4.368 3.960 -0.009 0.000 0.305 275 G HA3 0.414 4.368 3.960 -0.009 0.000 0.305 275 G C -0.467 174.429 174.900 -0.008 0.000 1.072 275 G CA -0.524 44.584 45.100 0.013 0.000 1.016 275 G HN 0.611 nan 8.290 nan 0.000 0.418 276 L N 3.338 124.573 121.223 0.020 0.000 2.268 276 L HA 0.341 4.675 4.340 -0.009 0.000 0.289 276 L C 0.515 177.398 176.870 0.022 0.000 1.064 276 L CA -0.558 54.283 54.840 0.002 0.000 0.824 276 L CB 0.824 42.879 42.059 -0.006 0.000 1.202 276 L HN 0.645 nan 8.230 nan 0.000 0.433 277 F N 1.517 121.370 119.950 -0.162 0.000 2.549 277 F HA 0.382 4.905 4.527 -0.007 0.000 0.275 277 F C 1.726 177.284 175.800 -0.402 0.000 0.990 277 F CA -0.063 57.816 58.000 -0.201 0.000 1.274 277 F CB 0.222 39.194 39.000 -0.047 0.000 1.064 277 F HN 0.387 nan 8.300 nan 0.000 0.715 278 G N 1.044 109.783 108.800 -0.101 0.000 2.474 278 G HA2 0.095 4.049 3.960 -0.009 0.000 0.233 278 G HA3 0.095 4.049 3.960 -0.009 0.000 0.233 278 G C -1.037 173.683 174.900 -0.300 0.000 1.278 278 G CA -0.317 44.672 45.100 -0.183 0.000 0.861 278 G HN 0.226 nan 8.290 nan 0.000 0.567 279 F N 1.494 121.426 119.950 -0.029 0.000 2.313 279 F HA 0.260 4.783 4.527 -0.006 0.000 0.369 279 F C 1.032 176.826 175.800 -0.011 0.000 1.109 279 F CA -0.662 57.316 58.000 -0.038 0.000 1.132 279 F CB 1.107 40.074 39.000 -0.055 0.000 1.291 279 F HN 0.237 nan 8.300 nan 0.000 0.496 280 S N 1.067 116.858 115.700 0.152 0.000 2.564 280 S HA 0.141 4.606 4.470 -0.009 0.000 0.278 280 S C 0.938 175.588 174.600 0.083 0.000 1.333 280 S CA -0.364 57.891 58.200 0.092 0.000 1.048 280 S CB 0.810 64.045 63.200 0.059 0.000 0.900 280 S HN 0.751 nan 8.310 nan 0.000 0.505 281 T N -1.736 112.854 114.554 0.062 0.000 3.145 281 T HA 0.386 4.731 4.350 -0.009 0.000 0.281 281 T C 0.114 174.832 174.700 0.029 0.000 1.003 281 T CA -0.241 61.884 62.100 0.042 0.000 0.901 281 T CB -0.202 68.689 68.868 0.040 0.000 1.112 281 T HN 0.622 nan 8.240 nan 0.000 0.535 282 S N -0.573 115.145 115.700 0.030 0.000 2.587 282 S HA 0.778 5.242 4.470 -0.009 0.000 0.269 282 S C -0.147 174.466 174.600 0.022 0.000 1.154 282 S CA -0.243 57.971 58.200 0.023 0.000 0.824 282 S CB 1.375 64.588 63.200 0.022 0.000 1.118 282 S HN 1.601 nan 8.310 nan 0.000 0.462 283 G N 0.176 108.987 108.800 0.018 0.000 2.662 283 G HA2 0.360 4.315 3.960 -0.009 0.000 0.686 283 G HA3 0.360 4.315 3.960 -0.009 0.000 0.686 283 G C -0.531 174.378 174.900 0.014 0.000 1.271 283 G CA -0.252 44.858 45.100 0.016 0.000 0.816 283 G HN 1.872 nan 8.290 nan 0.000 0.608 284 S N -1.386 114.322 115.700 0.013 0.000 2.571 284 S HA 0.681 5.146 4.470 -0.009 0.000 0.284 284 S C -0.780 173.826 174.600 0.010 0.000 1.128 284 S CA 0.126 58.333 58.200 0.011 0.000 0.970 284 S CB 1.778 64.984 63.200 0.010 0.000 1.039 284 S HN 2.037 nan 8.310 nan 0.000 0.485 285 V N 6.982 126.901 119.914 0.009 0.000 2.384 285 V HA 0.722 4.836 4.120 -0.009 0.000 0.287 285 V C -2.298 173.799 176.094 0.005 0.000 1.020 285 V CA -1.921 60.382 62.300 0.006 0.000 0.850 285 V CB 1.502 33.326 31.823 0.002 0.000 0.987 285 V HN 0.873 nan 8.190 nan 0.000 0.436 286 P HA 0.378 nan 4.420 nan 0.000 0.281 286 P C -1.201 176.100 177.300 0.001 0.000 1.252 286 P CA -0.436 62.668 63.100 0.006 0.000 0.778 286 P CB 1.253 32.957 31.700 0.007 0.000 0.895 287 L N 3.378 124.604 121.223 0.006 0.000 2.324 287 L HA 0.278 4.612 4.340 -0.009 0.000 0.274 287 L C 0.349 177.226 176.870 0.012 0.000 1.012 287 L CA -0.470 54.372 54.840 0.003 0.000 0.859 287 L CB 0.498 42.561 42.059 0.007 0.000 1.224 287 L HN 0.406 nan 8.230 nan 0.000 0.429 288 D N 0.859 121.251 120.400 -0.013 0.000 2.368 288 D HA -0.063 4.572 4.640 -0.009 0.000 0.240 288 D C 1.166 177.457 176.300 -0.016 0.000 1.169 288 D CA 0.231 54.212 54.000 -0.032 0.000 0.906 288 D CB 0.732 41.459 40.800 -0.122 0.000 1.187 288 D HN 0.470 nan 8.370 nan 0.000 0.435 289 Y N 0.863 121.169 120.300 0.009 0.000 2.352 289 Y HA -0.007 4.537 4.550 -0.009 0.000 0.292 289 Y C 1.626 177.538 175.900 0.020 0.000 1.136 289 Y CA 1.063 59.171 58.100 0.013 0.000 1.227 289 Y CB -0.314 38.154 38.460 0.013 0.000 0.991 289 Y HN 0.267 nan 8.280 nan 0.000 0.545 290 K N 0.235 120.285 120.400 -0.583 0.000 2.103 290 K HA -0.058 4.256 4.320 -0.009 0.000 0.204 290 K C 2.033 178.562 176.600 -0.118 0.000 1.052 290 K CA 1.630 57.718 56.287 -0.332 0.000 0.945 290 K CB -0.363 31.881 32.500 -0.427 0.000 0.722 290 K HN 0.292 nan 8.250 nan 0.000 0.443 291 T N 2.135 116.620 114.554 -0.115 0.000 2.684 291 T HA -0.137 4.207 4.350 -0.009 0.000 0.267 291 T C 1.868 176.563 174.700 -0.009 0.000 1.036 291 T CA 1.239 63.308 62.100 -0.052 0.000 1.148 291 T CB -0.215 68.622 68.868 -0.051 0.000 0.863 291 T HN 0.090 nan 8.240 nan 0.000 0.436 292 L N 0.970 122.200 121.223 0.010 0.000 2.109 292 L HA -0.115 4.219 4.340 -0.009 0.000 0.207 292 L C 2.909 179.812 176.870 0.055 0.000 1.086 292 L CA 1.294 56.155 54.840 0.035 0.000 0.760 292 L CB -0.528 41.561 42.059 0.049 0.000 0.910 292 L HN 0.435 nan 8.230 nan 0.000 0.437 293 Q N -0.216 119.640 119.800 0.092 0.000 2.311 293 Q HA -0.219 4.115 4.340 -0.009 0.000 0.203 293 Q C 1.842 177.959 176.000 0.195 0.000 0.954 293 Q CA 1.251 57.133 55.803 0.130 0.000 0.885 293 Q CB -0.197 28.657 28.738 0.194 0.000 0.963 293 Q HN 0.409 nan 8.270 nan 0.000 0.471 294 E N 1.726 122.006 120.200 0.134 0.000 2.106 294 E HA -0.142 4.202 4.350 -0.009 0.000 0.192 294 E C 1.793 178.443 176.600 0.084 0.000 0.984 294 E CA 1.284 57.752 56.400 0.114 0.000 0.806 294 E CB -0.318 29.404 29.700 0.036 0.000 0.750 294 E HN 0.526 nan 8.360 nan 0.000 0.458 295 I N -0.058 120.540 120.570 0.047 0.000 2.208 295 I HA -0.278 3.887 4.170 -0.009 0.000 0.245 295 I C 2.153 178.282 176.117 0.020 0.000 1.097 295 I CA 0.971 62.286 61.300 0.025 0.000 1.363 295 I CB -0.163 37.844 38.000 0.011 0.000 1.051 295 I HN 0.097 nan 8.210 nan 0.000 0.413 296 V N 0.226 120.144 119.914 0.008 0.000 2.237 296 V HA -0.347 3.768 4.120 -0.009 0.000 0.245 296 V C 2.269 178.330 176.094 -0.057 0.000 1.046 296 V CA 2.246 64.515 62.300 -0.053 0.000 1.007 296 V CB -1.038 30.717 31.823 -0.113 0.000 0.638 296 V HN 0.416 nan 8.190 nan 0.000 0.445 297 H N 0.430 119.505 119.070 0.009 0.000 2.457 297 H HA -0.096 4.455 4.556 -0.009 0.000 0.297 297 H C 1.965 177.296 175.328 0.006 0.000 1.092 297 H CA 1.746 57.799 56.048 0.008 0.000 1.309 297 H CB -0.026 29.741 29.762 0.009 0.000 1.382 297 H HN 0.637 nan 8.280 nan 0.000 0.535 298 T N -2.958 111.662 114.554 0.110 0.000 3.174 298 T HA 0.083 4.428 4.350 -0.009 0.000 0.269 298 T C 0.244 174.967 174.700 0.038 0.000 1.017 298 T CA -0.433 61.708 62.100 0.069 0.000 0.899 298 T CB -0.080 68.822 68.868 0.057 0.000 1.077 298 T HN 0.318 nan 8.240 nan 0.000 0.552 299 N N 1.472 120.185 118.700 0.021 0.000 2.721 299 N HA -0.145 4.590 4.740 -0.009 0.000 0.249 299 N C -0.518 174.987 175.510 -0.009 0.000 1.072 299 N CA 0.765 53.815 53.050 0.000 0.000 0.710 299 N CB -0.955 37.531 38.487 -0.001 0.000 0.993 299 N HN 0.652 nan 8.380 nan 0.000 0.547 300 K N 0.583 120.982 120.400 -0.002 0.000 2.202 300 K HA 0.354 4.669 4.320 -0.009 0.000 0.264 300 K C 0.380 176.968 176.600 -0.019 0.000 1.010 300 K CA 0.276 56.558 56.287 -0.008 0.000 0.940 300 K CB 0.739 33.240 32.500 0.001 0.000 0.983 300 K HN -0.001 nan 8.250 nan 0.000 0.475 301 T N 1.856 116.395 114.554 -0.025 0.000 2.916 301 T HA 0.468 4.812 4.350 -0.009 0.000 0.298 301 T C -0.438 174.253 174.700 -0.015 0.000 1.031 301 T CA -0.698 61.388 62.100 -0.024 0.000 0.993 301 T CB 0.908 69.752 68.868 -0.039 0.000 1.045 301 T HN 0.328 nan 8.240 nan 0.000 0.454 302 I N 3.136 123.702 120.570 -0.006 0.000 2.362 302 I HA 0.580 4.745 4.170 -0.009 0.000 0.289 302 I C -0.707 175.418 176.117 0.012 0.000 0.994 302 I CA -0.839 60.461 61.300 -0.001 0.000 1.158 302 I CB 1.568 39.566 38.000 -0.002 0.000 1.315 302 I HN 0.525 nan 8.210 nan 0.000 0.451 303 I N 4.840 125.423 120.570 0.022 0.000 2.499 303 I HA 0.588 4.752 4.170 -0.009 0.000 0.288 303 I C 0.215 176.358 176.117 0.043 0.000 1.048 303 I CA -0.329 60.995 61.300 0.040 0.000 1.062 303 I CB 1.658 39.690 38.000 0.054 0.000 1.238 303 I HN 0.621 nan 8.210 nan 0.000 0.426 304 G N 7.923 116.747 108.800 0.039 0.000 2.364 304 G HA2 0.474 4.428 3.960 -0.009 0.000 0.267 304 G HA3 0.474 4.428 3.960 -0.009 0.000 0.267 304 G C -0.808 174.103 174.900 0.019 0.000 1.233 304 G CA -0.434 44.681 45.100 0.024 0.000 0.885 304 G HN 0.555 nan 8.290 nan 0.000 0.490 305 L N 2.898 124.136 121.223 0.024 0.000 2.280 305 L HA 0.587 4.922 4.340 -0.009 0.000 0.287 305 L C -0.376 176.453 176.870 -0.069 0.000 1.023 305 L CA -0.857 54.027 54.840 0.073 0.000 0.819 305 L CB 1.800 44.053 42.059 0.323 0.000 1.212 305 L HN 0.285 nan 8.230 nan 0.000 0.420 306 V N 4.933 124.775 119.914 -0.119 0.000 2.777 306 V HA 0.441 4.555 4.120 -0.009 0.000 0.306 306 V C -0.602 175.391 176.094 -0.169 0.000 1.112 306 V CA -0.407 61.787 62.300 -0.177 0.000 0.917 306 V CB 1.959 33.713 31.823 -0.114 0.000 1.018 306 V HN 0.981 nan 8.190 nan 0.000 0.426 307 N N 3.648 122.289 118.700 -0.099 0.000 3.996 307 N HA -0.120 4.614 4.740 -0.009 0.000 0.296 307 N C -0.194 175.303 175.510 -0.020 0.000 2.150 307 N CA 0.687 53.702 53.050 -0.058 0.000 2.698 307 N CB -0.106 38.300 38.487 -0.135 0.000 0.443 307 N HN 1.151 nan 8.380 nan 0.000 0.615 308 G N 2.135 110.972 108.800 0.062 0.000 2.425 308 G HA2 0.489 4.443 3.960 -0.009 0.000 0.302 308 G HA3 0.489 4.443 3.960 -0.009 0.000 0.302 308 G C -0.362 174.805 174.900 0.445 0.000 1.159 308 G CA -0.182 45.012 45.100 0.157 0.000 0.865 308 G HN 0.591 nan 8.290 nan 0.000 0.515 309 Q N -0.232 119.963 119.800 0.658 0.000 2.852 309 Q HA 0.298 4.632 4.340 -0.009 0.000 0.262 309 Q C 1.476 177.732 176.000 0.426 0.000 1.051 309 Q CA -0.966 55.114 55.803 0.460 0.000 0.894 309 Q CB 1.358 30.281 28.738 0.308 0.000 1.381 309 Q HN 0.657 nan 8.270 nan 0.000 0.501 310 K N 0.795 121.264 120.400 0.114 0.000 2.020 310 K HA -0.163 4.152 4.320 -0.009 0.000 0.212 310 K C -0.884 175.749 176.600 0.056 0.000 1.050 310 K CA 2.008 58.295 56.287 0.000 0.000 0.929 310 K CB -0.909 31.547 32.500 -0.073 0.000 0.714 310 K HN 0.291 nan 8.250 nan 0.000 0.443 311 P HA -0.173 nan 4.420 nan 0.000 0.216 311 P C 0.553 177.774 177.300 -0.133 0.000 1.150 311 P CA 1.706 64.707 63.100 -0.165 0.000 0.843 311 P CB -0.204 31.306 31.700 -0.315 0.000 0.787 312 H N -1.967 117.208 119.070 0.174 0.000 2.395 312 H HA -0.016 4.535 4.556 -0.009 0.000 0.299 312 H C 1.876 177.292 175.328 0.148 0.000 1.070 312 H CA 0.795 56.932 56.048 0.149 0.000 1.356 312 H CB -0.869 28.979 29.762 0.143 0.000 1.401 312 H HN 0.045 nan 8.280 nan 0.000 0.524 313 F N 1.507 121.524 119.950 0.112 0.000 2.095 313 F HA -0.211 4.310 4.527 -0.010 0.000 0.298 313 F C 2.475 178.279 175.800 0.007 0.000 1.104 313 F CA 1.435 59.471 58.000 0.060 0.000 1.232 313 F CB -0.533 38.507 39.000 0.065 0.000 0.987 313 F HN 0.174 nan 8.300 nan 0.000 0.475 314 Q N -0.292 119.624 119.800 0.192 0.000 2.084 314 Q HA -0.240 4.095 4.340 -0.009 0.000 0.202 314 Q C 2.185 178.163 176.000 -0.037 0.000 0.978 314 Q CA 1.610 57.447 55.803 0.057 0.000 0.844 314 Q CB -0.370 28.381 28.738 0.022 0.000 0.898 314 Q HN 0.537 nan 8.270 nan 0.000 0.426 315 Q N 0.159 119.932 119.800 -0.045 0.000 2.135 315 Q HA -0.180 4.154 4.340 -0.009 0.000 0.204 315 Q C 2.118 177.984 176.000 -0.224 0.000 0.981 315 Q CA 1.367 57.075 55.803 -0.158 0.000 0.856 315 Q CB -0.256 28.465 28.738 -0.028 0.000 0.902 315 Q HN 0.385 nan 8.270 nan 0.000 0.425 316 A N 0.387 123.155 122.820 -0.087 0.000 1.902 316 A HA -0.156 4.158 4.320 -0.009 0.000 0.217 316 A C 2.360 179.833 177.584 -0.184 0.000 1.181 316 A CA 1.407 53.367 52.037 -0.128 0.000 0.623 316 A CB -0.804 18.121 19.000 -0.126 0.000 0.818 316 A HN 0.221 nan 8.150 nan 0.000 0.443 317 V N -0.385 119.460 119.914 -0.115 0.000 2.287 317 V HA -0.257 3.858 4.120 -0.009 0.000 0.248 317 V C 2.601 178.590 176.094 -0.176 0.000 1.053 317 V CA 2.117 64.354 62.300 -0.105 0.000 1.027 317 V CB -0.732 31.069 31.823 -0.038 0.000 0.646 317 V HN 0.385 nan 8.190 nan 0.000 0.447 318 V N -0.386 119.391 119.914 -0.229 0.000 2.295 318 V HA -0.315 3.800 4.120 -0.009 0.000 0.246 318 V C 2.208 178.107 176.094 -0.324 0.000 1.049 318 V CA 2.450 64.590 62.300 -0.267 0.000 1.024 318 V CB -0.910 30.728 31.823 -0.308 0.000 0.648 318 V HN 0.683 nan 8.190 nan 0.000 0.447 319 H N -0.745 118.098 119.070 -0.379 0.000 2.389 319 H HA -0.085 4.465 4.556 -0.009 0.000 0.299 319 H C 2.274 176.897 175.328 -1.174 0.000 1.081 319 H CA 1.287 56.887 56.048 -0.746 0.000 1.345 319 H CB -0.081 29.198 29.762 -0.804 0.000 1.393 319 H HN 0.286 nan 8.280 nan 0.000 0.520 320 L N 0.251 121.062 121.223 -0.687 0.000 2.042 320 L HA -0.211 4.123 4.340 -0.009 0.000 0.210 320 L C 2.801 179.548 176.870 -0.205 0.000 1.076 320 L CA 0.939 55.519 54.840 -0.433 0.000 0.749 320 L CB -0.382 41.564 42.059 -0.189 0.000 0.893 320 L HN 0.354 nan 8.230 nan 0.000 0.432 321 A N -0.220 122.488 122.820 -0.188 0.000 1.898 321 A HA -0.217 4.097 4.320 -0.009 0.000 0.216 321 A C 2.543 180.082 177.584 -0.074 0.000 1.181 321 A CA 1.883 53.863 52.037 -0.096 0.000 0.620 321 A CB -0.736 18.210 19.000 -0.091 0.000 0.819 321 A HN 0.512 nan 8.150 nan 0.000 0.442 322 S N -1.331 114.291 115.700 -0.130 0.000 2.382 322 S HA -0.187 4.277 4.470 -0.009 0.000 0.228 322 S C 1.755 176.382 174.600 0.046 0.000 1.027 322 S CA 1.301 59.467 58.200 -0.057 0.000 0.991 322 S CB -0.667 62.508 63.200 -0.041 0.000 0.823 322 S HN 0.654 nan 8.310 nan 0.000 0.469 323 W N 2.285 123.557 121.300 -0.047 0.000 2.402 323 W HA 0.222 4.877 4.660 -0.010 0.000 0.286 323 W C 2.254 178.759 176.519 -0.023 0.000 1.221 323 W CA 0.128 57.450 57.345 -0.039 0.000 1.257 323 W CB -0.853 28.660 29.460 0.088 0.000 1.120 323 W HN 0.415 nan 8.180 nan 0.000 0.551 324 K N -0.571 119.940 120.400 0.185 0.000 2.211 324 K HA -0.117 4.197 4.320 -0.009 0.000 0.204 324 K C 1.726 178.363 176.600 0.060 0.000 1.047 324 K CA 1.780 58.131 56.287 0.107 0.000 0.935 324 K CB -0.270 32.268 32.500 0.063 0.000 0.728 324 K HN 0.082 nan 8.250 nan 0.000 0.452 325 T N 0.782 115.355 114.554 0.031 0.000 3.021 325 T HA 0.111 4.455 4.350 -0.009 0.000 0.245 325 T C 1.826 176.500 174.700 -0.044 0.000 1.028 325 T CA 0.377 62.474 62.100 -0.006 0.000 1.139 325 T CB 0.161 69.019 68.868 -0.018 0.000 0.884 325 T HN 0.044 nan 8.240 nan 0.000 0.457 326 L N -0.580 120.568 121.223 -0.126 0.000 2.168 326 L HA 0.170 4.505 4.340 -0.009 0.000 0.203 326 L C 0.047 176.730 176.870 -0.313 0.000 1.078 326 L CA 0.839 55.477 54.840 -0.337 0.000 0.780 326 L CB 0.192 41.837 42.059 -0.690 0.000 0.939 326 L HN 0.286 nan 8.230 nan 0.000 0.451 327 Y N -0.847 119.489 120.300 0.060 0.000 2.562 327 Y HA 0.286 4.830 4.550 -0.009 0.000 0.363 327 Y C -1.776 174.130 175.900 0.011 0.000 0.991 327 Y CA -3.150 54.944 58.100 -0.010 0.000 1.121 327 Y CB -0.415 37.974 38.460 -0.117 0.000 1.159 327 Y HN -0.044 nan 8.280 nan 0.000 0.651 328 P HA -0.151 nan 4.420 nan 0.000 0.218 328 P C 0.905 178.245 177.300 0.067 0.000 1.149 328 P CA 1.548 64.699 63.100 0.085 0.000 0.817 328 P CB 0.660 32.392 31.700 0.054 0.000 0.785 329 K N -0.046 120.387 120.400 0.054 0.000 2.031 329 K HA 0.039 4.353 4.320 -0.009 0.000 0.205 329 K C 2.424 179.029 176.600 0.009 0.000 1.049 329 K CA 1.226 57.527 56.287 0.023 0.000 0.939 329 K CB -0.582 31.922 32.500 0.007 0.000 0.717 329 K HN -0.015 nan 8.250 nan 0.000 0.438 330 A N 1.711 124.530 122.820 -0.001 0.000 1.902 330 A HA -0.132 4.183 4.320 -0.009 0.000 0.217 330 A C 2.391 179.971 177.584 -0.006 0.000 1.181 330 A CA 1.888 53.899 52.037 -0.044 0.000 0.623 330 A CB -0.745 18.176 19.000 -0.131 0.000 0.818 330 A HN 0.328 nan 8.150 nan 0.000 0.443 331 A N -0.264 122.592 122.820 0.060 0.000 1.908 331 A HA -0.168 4.146 4.320 -0.009 0.000 0.218 331 A C 2.048 179.674 177.584 0.069 0.000 1.181 331 A CA 1.766 53.870 52.037 0.111 0.000 0.627 331 A CB -0.407 18.699 19.000 0.177 0.000 0.818 331 A HN 0.497 nan 8.150 nan 0.000 0.445 332 K N -1.128 119.301 120.400 0.047 0.000 2.525 332 K HA 0.151 4.466 4.320 -0.009 0.000 0.192 332 K C 1.093 177.702 176.600 0.014 0.000 1.029 332 K CA 0.597 56.902 56.287 0.029 0.000 1.029 332 K CB -0.092 32.423 32.500 0.025 0.000 0.814 332 K HN 0.542 nan 8.250 nan 0.000 0.503 333 M N 0.162 119.766 119.600 0.006 0.000 2.371 333 M HA 0.101 4.576 4.480 -0.009 0.000 0.246 333 M C 1.261 177.557 176.300 -0.007 0.000 1.103 333 M CA 0.174 55.470 55.300 -0.006 0.000 1.010 333 M CB 0.415 33.003 32.600 -0.021 0.000 1.457 333 M HN 0.046 nan 8.290 nan 0.000 0.486 334 L N 0.393 121.619 121.223 0.005 0.000 2.156 334 L HA -0.004 4.331 4.340 -0.009 0.000 0.208 334 L C 0.710 177.586 176.870 0.009 0.000 1.095 334 L CA 0.498 55.345 54.840 0.011 0.000 0.770 334 L CB -0.204 41.882 42.059 0.044 0.000 0.914 334 L HN 0.228 nan 8.230 nan 0.000 0.439 335 I N 0.290 120.863 120.570 0.005 0.000 2.291 335 I HA 0.054 4.218 4.170 -0.009 0.000 0.292 335 I C 1.438 177.554 176.117 -0.001 0.000 1.064 335 I CA 0.215 61.513 61.300 -0.004 0.000 1.269 335 I CB 0.544 38.531 38.000 -0.022 0.000 1.418 335 I HN -0.025 nan 8.210 nan 0.000 0.485 336 T N 5.857 120.412 114.554 0.002 0.000 2.701 336 T HA -0.075 4.270 4.350 -0.009 0.000 0.263 336 T C 0.827 175.531 174.700 0.007 0.000 1.040 336 T CA 1.351 63.453 62.100 0.003 0.000 1.147 336 T CB 0.172 69.042 68.868 0.004 0.000 0.865 336 T HN 0.717 nan 8.240 nan 0.000 0.426 337 K N -0.239 120.167 120.400 0.010 0.000 2.597 337 K HA 0.365 4.679 4.320 -0.009 0.000 0.282 337 K C -1.924 174.688 176.600 0.020 0.000 0.975 337 K CA -0.809 55.486 56.287 0.014 0.000 0.867 337 K CB 1.388 33.897 32.500 0.015 0.000 1.465 337 K HN -0.181 nan 8.250 nan 0.000 0.417 338 T N 1.565 116.135 114.554 0.027 0.000 2.794 338 T HA 0.404 4.749 4.350 -0.009 0.000 0.280 338 T C -0.658 174.067 174.700 0.041 0.000 0.987 338 T CA -0.609 61.519 62.100 0.047 0.000 0.993 338 T CB 1.243 70.152 68.868 0.068 0.000 0.939 338 T HN 0.351 nan 8.240 nan 0.000 0.449 339 V N 2.885 122.822 119.914 0.038 0.000 2.435 339 V HA 0.449 4.563 4.120 -0.009 0.000 0.290 339 V C 0.611 176.696 176.094 -0.015 0.000 1.030 339 V CA -0.867 61.437 62.300 0.008 0.000 0.881 339 V CB 1.788 33.608 31.823 -0.006 0.000 0.983 339 V HN 0.950 nan 8.190 nan 0.000 0.445 340 S N 3.094 118.772 115.700 -0.036 0.000 2.549 340 S HA 0.131 4.596 4.470 -0.009 0.000 0.283 340 S C 1.111 175.604 174.600 -0.180 0.000 1.320 340 S CA -0.431 57.719 58.200 -0.084 0.000 1.058 340 S CB 0.310 63.477 63.200 -0.055 0.000 0.882 340 S HN 0.641 nan 8.310 nan 0.000 0.498 341 I N 4.784 125.155 120.570 -0.331 0.000 2.423 341 I HA -0.123 4.041 4.170 -0.009 0.000 0.254 341 I C 1.506 177.437 176.117 -0.311 0.000 1.151 341 I CA 1.586 62.576 61.300 -0.517 0.000 1.421 341 I CB -0.333 37.009 38.000 -1.096 0.000 1.079 341 I HN 0.664 nan 8.210 nan 0.000 0.431 342 N N 0.428 119.008 118.700 -0.199 0.000 2.412 342 N HA -0.014 4.720 4.740 -0.009 0.000 0.184 342 N C -0.246 175.212 175.510 -0.087 0.000 1.101 342 N CA 0.363 53.341 53.050 -0.120 0.000 0.881 342 N CB -0.144 38.297 38.487 -0.078 0.000 0.969 342 N HN 0.348 nan 8.380 nan 0.000 0.459 343 D N 0.829 121.176 120.400 -0.088 0.000 2.524 343 D HA 0.059 4.694 4.640 -0.009 0.000 0.222 343 D C 1.012 177.274 176.300 -0.062 0.000 1.142 343 D CA -0.050 53.914 54.000 -0.060 0.000 0.973 343 D CB 0.808 41.582 40.800 -0.045 0.000 1.025 343 D HN 0.203 nan 8.370 nan 0.000 0.519 344 E N 1.774 121.939 120.200 -0.059 0.000 2.072 344 E HA -0.188 4.157 4.350 -0.009 0.000 0.191 344 E C 1.712 178.287 176.600 -0.041 0.000 0.985 344 E CA 0.837 57.203 56.400 -0.057 0.000 0.801 344 E CB 0.375 30.044 29.700 -0.051 0.000 0.750 344 E HN 0.181 nan 8.360 nan 0.000 0.452 345 K N 0.430 120.812 120.400 -0.030 0.000 2.002 345 K HA -0.235 4.079 4.320 -0.009 0.000 0.209 345 K C 2.152 178.741 176.600 -0.018 0.000 1.048 345 K CA 1.692 57.966 56.287 -0.021 0.000 0.930 345 K CB -0.048 32.443 32.500 -0.016 0.000 0.714 345 K HN -0.050 nan 8.250 nan 0.000 0.438 346 E N 1.098 121.286 120.200 -0.019 0.000 2.051 346 E HA -0.181 4.163 4.350 -0.009 0.000 0.192 346 E C 1.927 178.517 176.600 -0.017 0.000 0.991 346 E CA 1.000 57.392 56.400 -0.014 0.000 0.799 346 E CB -0.403 29.289 29.700 -0.013 0.000 0.748 346 E HN 0.258 nan 8.360 nan 0.000 0.449 347 L N 0.256 121.460 121.223 -0.031 0.000 1.990 347 L HA -0.174 4.161 4.340 -0.009 0.000 0.213 347 L C 2.245 179.101 176.870 -0.022 0.000 1.072 347 L CA 1.799 56.617 54.840 -0.038 0.000 0.755 347 L CB -0.657 41.357 42.059 -0.074 0.000 0.889 347 L HN 0.264 nan 8.230 nan 0.000 0.432 348 L N -0.493 120.716 121.223 -0.023 0.000 2.042 348 L HA -0.268 4.066 4.340 -0.009 0.000 0.210 348 L C 2.665 179.534 176.870 -0.002 0.000 1.076 348 L CA 1.960 56.792 54.840 -0.012 0.000 0.749 348 L CB -0.656 41.394 42.059 -0.015 0.000 0.893 348 L HN 0.359 nan 8.230 nan 0.000 0.432 349 K N 0.330 120.729 120.400 -0.002 0.000 2.026 349 K HA -0.171 4.144 4.320 -0.009 0.000 0.208 349 K C 2.040 178.647 176.600 0.012 0.000 1.048 349 K CA 1.864 58.154 56.287 0.005 0.000 0.929 349 K CB -0.164 32.339 32.500 0.005 0.000 0.713 349 K HN 0.250 nan 8.250 nan 0.000 0.439 350 V N -0.258 119.663 119.914 0.011 0.000 2.407 350 V HA -0.205 3.909 4.120 -0.009 0.000 0.248 350 V C 2.114 178.222 176.094 0.024 0.000 1.055 350 V CA 1.634 63.944 62.300 0.018 0.000 1.049 350 V CB -0.820 31.014 31.823 0.018 0.000 0.662 350 V HN 0.255 nan 8.190 nan 0.000 0.455 351 L N -0.372 120.864 121.223 0.021 0.000 2.131 351 L HA -0.121 4.214 4.340 -0.009 0.000 0.210 351 L C 3.012 179.899 176.870 0.029 0.000 1.092 351 L CA 2.043 56.899 54.840 0.028 0.000 0.759 351 L CB -0.544 41.529 42.059 0.023 0.000 0.903 351 L HN 0.250 nan 8.230 nan 0.000 0.435 352 R N -0.928 119.586 120.500 0.023 0.000 2.100 352 R HA 0.098 4.433 4.340 -0.009 0.000 0.220 352 R C 0.625 176.942 176.300 0.028 0.000 1.091 352 R CA 0.585 56.699 56.100 0.023 0.000 0.986 352 R CB 0.269 30.579 30.300 0.017 0.000 0.888 352 R HN 0.248 nan 8.270 nan 0.000 0.444 353 E N 0.210 120.428 120.200 0.029 0.000 2.392 353 E HA 0.134 4.478 4.350 -0.009 0.000 0.279 353 E C -1.610 175.012 176.600 0.036 0.000 0.964 353 E CA -0.762 55.658 56.400 0.033 0.000 0.777 353 E CB 1.615 31.333 29.700 0.030 0.000 1.249 353 E HN -0.052 nan 8.360 nan 0.000 0.449 354 K N 2.288 122.713 120.400 0.041 0.000 2.174 354 K HA 0.261 4.576 4.320 -0.009 0.000 0.275 354 K C -0.633 175.993 176.600 0.045 0.000 1.015 354 K CA -0.388 55.923 56.287 0.040 0.000 0.933 354 K CB 1.043 33.567 32.500 0.041 0.000 1.025 354 K HN 0.312 nan 8.250 nan 0.000 0.463 355 E N 2.068 122.293 120.200 0.042 0.000 2.354 355 E HA -0.015 4.330 4.350 -0.009 0.000 0.269 355 E C -0.693 175.946 176.600 0.066 0.000 1.036 355 E CA -0.575 55.859 56.400 0.057 0.000 0.876 355 E CB 0.450 30.177 29.700 0.045 0.000 1.009 355 E HN 0.554 nan 8.360 nan 0.000 0.416 356 H N 1.115 120.193 119.070 0.013 0.000 3.167 356 H HA 0.024 4.575 4.556 -0.009 0.000 0.306 356 H C 1.242 176.575 175.328 0.009 0.000 0.965 356 H CA 1.768 57.822 56.048 0.011 0.000 1.408 356 H CB 0.053 29.818 29.762 0.006 0.000 1.406 356 H HN 0.759 nan 8.280 nan 0.000 0.576 357 G N 3.513 112.034 108.800 -0.466 0.000 2.155 357 G HA2 -0.345 3.610 3.960 -0.009 0.000 0.257 357 G HA3 -0.345 3.610 3.960 -0.009 0.000 0.257 357 G C 0.363 175.198 174.900 -0.109 0.000 0.983 357 G CA 0.374 45.302 45.100 -0.286 0.000 0.676 357 G HN 0.857 nan 8.290 nan 0.000 0.528 358 E N 0.235 120.394 120.200 -0.067 0.000 2.415 358 E HA 0.252 4.597 4.350 -0.009 0.000 0.263 358 E C 1.227 177.814 176.600 -0.021 0.000 0.995 358 E CA -0.441 55.944 56.400 -0.024 0.000 0.915 358 E CB 0.099 29.798 29.700 -0.002 0.000 0.951 358 E HN 0.176 nan 8.360 nan 0.000 0.449 359 I N 3.002 123.565 120.570 -0.011 0.000 2.681 359 I HA 0.089 4.254 4.170 -0.009 0.000 0.247 359 I C 0.560 176.685 176.117 0.013 0.000 1.091 359 I CA 0.704 62.003 61.300 -0.002 0.000 1.442 359 I CB -0.524 37.471 38.000 -0.007 0.000 1.219 359 I HN 0.398 nan 8.210 nan 0.000 0.451 360 K N 1.103 121.511 120.400 0.013 0.000 2.553 360 K HA 0.434 4.749 4.320 -0.009 0.000 0.250 360 K C -1.450 175.161 176.600 0.019 0.000 0.953 360 K CA -0.218 56.081 56.287 0.019 0.000 0.800 360 K CB 1.359 33.870 32.500 0.019 0.000 1.243 360 K HN -0.144 nan 8.250 nan 0.000 0.435 361 I N 3.930 124.516 120.570 0.026 0.000 2.315 361 I HA 0.409 4.573 4.170 -0.009 0.000 0.291 361 I C 0.235 176.378 176.117 0.044 0.000 1.006 361 I CA -0.515 60.803 61.300 0.031 0.000 1.265 361 I CB 1.212 39.232 38.000 0.033 0.000 1.387 361 I HN 0.593 nan 8.210 nan 0.000 0.475 362 R N 6.128 126.657 120.500 0.048 0.000 2.407 362 R HA 0.659 4.993 4.340 -0.009 0.000 0.303 362 R C -0.908 175.467 176.300 0.125 0.000 0.981 362 R CA -0.598 55.552 56.100 0.084 0.000 0.905 362 R CB 1.252 31.576 30.300 0.039 0.000 1.099 362 R HN 0.515 nan 8.270 nan 0.000 0.459 363 I N 5.258 125.945 120.570 0.195 0.000 2.336 363 I HA 0.223 4.388 4.170 -0.009 0.000 0.292 363 I C -0.608 175.695 176.117 0.311 0.000 0.991 363 I CA -0.886 60.520 61.300 0.176 0.000 1.227 363 I CB 1.640 39.730 38.000 0.150 0.000 1.366 363 I HN 0.451 nan 8.210 nan 0.000 0.466 364 L N 7.069 128.411 121.223 0.197 0.000 2.309 364 L HA 0.517 4.852 4.340 -0.009 0.000 0.282 364 L C -1.578 175.320 176.870 0.047 0.000 1.036 364 L CA 0.003 54.990 54.840 0.246 0.000 0.806 364 L CB 0.835 43.041 42.059 0.244 0.000 1.220 364 L HN 0.405 nan 8.230 nan 0.000 0.429 365 W N 4.419 125.714 121.300 -0.009 0.000 2.391 365 W HA 0.632 5.286 4.660 -0.010 0.000 0.311 365 W C 0.022 176.531 176.519 -0.017 0.000 1.087 365 W CA -0.212 57.135 57.345 0.002 0.000 1.209 365 W CB 1.193 30.663 29.460 0.016 0.000 1.273 365 W HN 0.549 nan 8.180 nan 0.000 0.482 366 E N 0.000 120.281 120.200 0.135 0.000 2.725 366 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 366 E CA 0.000 56.452 56.400 0.086 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