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 1wao_1_2 DATA FIRST_RESID 23 DATA SEQUENCE GALKRAEELK TQANDYFKAK DYENAIKFYS QAIELNPSNA IYYGNRSLAY DATA SEQUENCE LRTECYGYAL GDATRAIELD KKYIKGYYRR AASNMALGKF RAALRDYETV DATA SEQUENCE VKVKPHDKDA KMKYQECNKI VKQKAFERAX XXXXXKRSVV DSLDIESMTI DATA SEQUENCE EDEYSGPKLE DGKVTISFMK ELMQWYKDQK KLHRKCAYQI LVQVKEVLSK DATA SEQUENCE LSTLVETTLK ETEKITVCGD THGQFYDLLN IFELNGLPSE TNPYIFNGDF DATA SEQUENCE VDRGSFSVEV ILTLFGFKLL YPDHFHLLRG NHETDNMNQI YGFEGEVKAK DATA SEQUENCE YTAQMYELFS EVFEWLPLAQ CINGKVLIMH GGLFSEDGVT LDDIRKIERN DATA SEQUENCE RQPPDSGPMC DLLWSDPQPQ NGRSISKRGV SCQFGPDVTK AFLEENNLDY DATA SEQUENCE IIRSHEVKAE GYEVAHGGRC VTVFSAPNYC DQMGNKASYI HLQGSDLRPQ DATA SEQUENCE FHQFTAVPHP NVKPMAYANT LLQLG 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 23 G C 0.000 174.907 174.900 0.012 0.000 0.946 23 G CA 0.000 45.105 45.100 0.008 0.000 0.502 24 A N 0.101 122.931 122.820 0.016 0.000 2.897 24 A HA 0.477 4.797 4.320 -0.000 0.000 0.287 24 A C 1.300 178.901 177.584 0.029 0.000 1.748 24 A CA 0.138 52.187 52.037 0.021 0.000 1.397 24 A CB -0.349 18.663 19.000 0.021 0.000 1.049 24 A HN 0.828 nan 8.150 nan 0.000 0.592 25 L N 1.747 122.987 121.223 0.028 0.000 2.162 25 L HA 0.036 4.376 4.340 -0.000 0.000 0.205 25 L C 2.338 179.243 176.870 0.058 0.000 1.086 25 L CA 1.829 56.691 54.840 0.037 0.000 0.778 25 L CB -0.281 41.791 42.059 0.021 0.000 0.928 25 L HN 0.628 nan 8.230 nan 0.000 0.446 26 K N 0.016 120.443 120.400 0.045 0.000 2.209 26 K HA -0.199 4.121 4.320 -0.000 0.000 0.204 26 K C 2.204 178.835 176.600 0.052 0.000 1.048 26 K CA 1.327 57.643 56.287 0.048 0.000 0.940 26 K CB -0.307 32.212 32.500 0.031 0.000 0.729 26 K HN 0.159 nan 8.250 nan 0.000 0.451 27 R N -0.604 119.925 120.500 0.048 0.000 2.193 27 R HA -0.055 4.285 4.340 -0.000 0.000 0.229 27 R C 1.613 177.952 176.300 0.065 0.000 1.110 27 R CA 1.215 57.343 56.100 0.046 0.000 0.988 27 R CB -0.132 30.192 30.300 0.039 0.000 0.871 27 R HN 0.323 nan 8.270 nan 0.000 0.458 28 A N -0.045 122.836 122.820 0.102 0.000 1.924 28 A HA -0.034 4.286 4.320 -0.000 0.000 0.211 28 A C 1.774 179.444 177.584 0.145 0.000 1.198 28 A CA 0.564 52.699 52.037 0.163 0.000 0.657 28 A CB -0.092 19.068 19.000 0.268 0.000 0.852 28 A HN 0.296 nan 8.150 nan 0.000 0.454 29 E N 0.729 121.028 120.200 0.165 0.000 2.463 29 E HA -0.128 4.222 4.350 -0.000 0.000 0.201 29 E C 1.575 178.185 176.600 0.016 0.000 1.045 29 E CA 1.150 57.623 56.400 0.121 0.000 0.872 29 E CB -0.160 29.614 29.700 0.124 0.000 0.797 29 E HN 0.732 nan 8.360 nan 0.000 0.538 30 E N -0.676 119.528 120.200 0.007 0.000 2.216 30 E HA 0.009 4.359 4.350 -0.000 0.000 0.192 30 E C 1.666 178.228 176.600 -0.063 0.000 0.973 30 E CA 0.273 56.657 56.400 -0.027 0.000 0.851 30 E CB 0.101 29.795 29.700 -0.010 0.000 0.804 30 E HN 0.324 nan 8.360 nan 0.000 0.477 31 L N 1.246 122.442 121.223 -0.044 0.000 2.478 31 L HA -0.039 4.301 4.340 -0.000 0.000 0.223 31 L C 2.462 179.232 176.870 -0.165 0.000 1.140 31 L CA 0.642 55.460 54.840 -0.037 0.000 0.842 31 L CB -0.118 41.971 42.059 0.049 0.000 0.953 31 L HN 0.047 nan 8.230 nan 0.000 0.452 32 K N 0.121 120.387 120.400 -0.223 0.000 2.044 32 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 32 K C 1.930 178.426 176.600 -0.174 0.000 1.045 32 K CA 1.433 57.564 56.287 -0.259 0.000 0.951 32 K CB -0.013 32.308 32.500 -0.299 0.000 0.738 32 K HN 0.050 nan 8.250 nan 0.000 0.443 33 T N 1.775 116.252 114.554 -0.128 0.000 2.778 33 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 33 T C 1.841 176.426 174.700 -0.193 0.000 1.050 33 T CA 1.511 63.542 62.100 -0.114 0.000 1.137 33 T CB -0.159 68.654 68.868 -0.092 0.000 0.860 33 T HN 0.372 nan 8.240 nan 0.000 0.468 34 Q N 0.434 120.078 119.800 -0.261 0.000 1.990 34 Q HA 0.013 4.353 4.340 -0.000 0.000 0.200 34 Q C 2.895 178.667 176.000 -0.379 0.000 0.980 34 Q CA 1.388 56.948 55.803 -0.404 0.000 0.832 34 Q CB -0.360 28.062 28.738 -0.526 0.000 0.897 34 Q HN 0.573 nan 8.270 nan 0.000 0.427 35 A N 1.586 124.167 122.820 -0.398 0.000 1.908 35 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 35 A C 1.855 179.222 177.584 -0.362 0.000 1.181 35 A CA 1.538 53.240 52.037 -0.558 0.000 0.627 35 A CB -0.723 17.301 19.000 -1.627 0.000 0.818 35 A HN 0.325 nan 8.150 nan 0.000 0.445 36 N N 0.067 118.633 118.700 -0.223 0.000 2.272 36 N HA -0.153 4.587 4.740 -0.000 0.000 0.185 36 N C 0.875 176.441 175.510 0.094 0.000 1.014 36 N CA 1.581 54.683 53.050 0.087 0.000 0.870 36 N CB -0.231 38.306 38.487 0.082 0.000 0.975 36 N HN 0.476 nan 8.380 nan 0.000 0.433 37 D N -0.550 119.807 120.400 -0.071 0.000 2.106 37 D HA -0.064 4.576 4.640 -0.000 0.000 0.203 37 D C 1.762 178.004 176.300 -0.097 0.000 0.977 37 D CA 0.811 54.731 54.000 -0.135 0.000 0.844 37 D CB -0.720 39.891 40.800 -0.315 0.000 1.002 37 D HN 0.227 nan 8.370 nan 0.000 0.461 38 Y N 0.305 120.539 120.300 -0.110 0.000 2.181 38 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 38 Y C 2.235 178.096 175.900 -0.065 0.000 1.179 38 Y CA 0.858 58.892 58.100 -0.110 0.000 1.179 38 Y CB -0.699 37.693 38.460 -0.114 0.000 0.973 38 Y HN -0.027 nan 8.280 nan 0.000 0.519 39 F N 1.036 121.038 119.950 0.087 0.000 2.161 39 F HA -0.251 4.276 4.527 -0.000 0.000 0.300 39 F C 1.996 177.835 175.800 0.064 0.000 1.089 39 F CA 1.693 59.781 58.000 0.147 0.000 1.282 39 F CB -0.366 38.797 39.000 0.271 0.000 1.010 39 F HN -0.051 nan 8.300 nan 0.000 0.485 40 K N -0.131 120.268 120.400 -0.002 0.000 2.057 40 K HA 0.012 4.332 4.320 -0.000 0.000 0.206 40 K C 1.902 178.399 176.600 -0.172 0.000 1.050 40 K CA 1.102 57.325 56.287 -0.107 0.000 0.935 40 K CB -0.484 32.000 32.500 -0.027 0.000 0.715 40 K HN 0.250 nan 8.250 nan 0.000 0.439 41 A N 1.400 124.128 122.820 -0.154 0.000 2.265 41 A HA -0.005 4.315 4.320 -0.000 0.000 0.213 41 A C -0.041 177.388 177.584 -0.259 0.000 1.255 41 A CA 0.251 52.192 52.037 -0.160 0.000 0.862 41 A CB -0.513 18.423 19.000 -0.107 0.000 0.852 41 A HN 0.309 nan 8.150 nan 0.000 0.484 42 K N -0.369 119.759 120.400 -0.454 0.000 3.020 42 K HA -0.179 4.141 4.320 -0.000 0.000 0.266 42 K C -0.385 175.662 176.600 -0.920 0.000 1.067 42 K CA 0.990 56.763 56.287 -0.858 0.000 0.780 42 K CB -1.111 31.143 32.500 -0.410 0.000 1.220 42 K HN 0.554 nan 8.250 nan 0.000 0.483 43 D N 0.155 120.208 120.400 -0.578 0.000 2.638 43 D HA 0.093 4.733 4.640 -0.000 0.000 0.245 43 D C 0.464 176.624 176.300 -0.233 0.000 1.176 43 D CA -0.354 53.467 54.000 -0.298 0.000 0.996 43 D CB 0.075 40.858 40.800 -0.028 0.000 1.012 43 D HN 0.123 nan 8.370 nan 0.000 0.515 44 Y N 0.592 120.919 120.300 0.046 0.000 2.352 44 Y HA -0.049 4.501 4.550 -0.000 0.000 0.292 44 Y C 2.126 178.028 175.900 0.004 0.000 1.136 44 Y CA 0.449 58.601 58.100 0.087 0.000 1.227 44 Y CB -0.081 38.441 38.460 0.102 0.000 0.991 44 Y HN 0.240 nan 8.280 nan 0.000 0.545 45 E N 0.033 120.268 120.200 0.058 0.000 2.106 45 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 45 E C 1.777 178.323 176.600 -0.091 0.000 0.984 45 E CA 1.006 57.397 56.400 -0.016 0.000 0.806 45 E CB -0.205 29.461 29.700 -0.057 0.000 0.750 45 E HN 0.360 nan 8.360 nan 0.000 0.458 46 N N -0.608 117.970 118.700 -0.203 0.000 2.336 46 N HA 0.033 4.773 4.740 -0.000 0.000 0.177 46 N C 1.558 176.948 175.510 -0.199 0.000 1.018 46 N CA 0.928 53.760 53.050 -0.363 0.000 0.878 46 N CB -0.043 37.824 38.487 -1.034 0.000 0.997 46 N HN 0.130 nan 8.380 nan 0.000 0.433 47 A N 1.736 124.504 122.820 -0.086 0.000 1.917 47 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 47 A C 2.256 179.856 177.584 0.027 0.000 1.182 47 A CA 1.074 53.139 52.037 0.047 0.000 0.633 47 A CB -0.666 18.531 19.000 0.327 0.000 0.819 47 A HN 0.195 nan 8.150 nan 0.000 0.448 48 I N -0.754 119.855 120.570 0.065 0.000 2.163 48 I HA -0.204 3.966 4.170 -0.000 0.000 0.240 48 I C 2.054 178.167 176.117 -0.008 0.000 1.081 48 I CA 1.189 62.495 61.300 0.009 0.000 1.353 48 I CB -0.318 37.615 38.000 -0.111 0.000 1.054 48 I HN 0.130 nan 8.210 nan 0.000 0.407 49 K N 0.431 120.791 120.400 -0.066 0.000 2.362 49 K HA -0.144 4.176 4.320 -0.000 0.000 0.202 49 K C 1.703 178.120 176.600 -0.305 0.000 1.045 49 K CA 1.540 57.722 56.287 -0.175 0.000 0.936 49 K CB -0.410 31.941 32.500 -0.247 0.000 0.747 49 K HN 0.307 nan 8.250 nan 0.000 0.467 50 F N -1.580 118.278 119.950 -0.155 0.000 2.500 50 F HA 0.093 4.620 4.527 -0.000 0.000 0.285 50 F C 1.994 177.695 175.800 -0.165 0.000 1.088 50 F CA -0.014 57.887 58.000 -0.165 0.000 1.432 50 F CB -0.258 38.630 39.000 -0.187 0.000 1.131 50 F HN -0.059 nan 8.300 nan 0.000 0.582 51 Y N -0.182 120.137 120.300 0.031 0.000 2.224 51 Y HA -0.266 4.284 4.550 -0.000 0.000 0.289 51 Y C 2.620 178.457 175.900 -0.105 0.000 1.146 51 Y CA 1.234 59.274 58.100 -0.099 0.000 1.182 51 Y CB -0.392 37.986 38.460 -0.136 0.000 0.983 51 Y HN -0.057 nan 8.280 nan 0.000 0.524 52 S N -0.013 115.724 115.700 0.062 0.000 2.354 52 S HA -0.290 4.180 4.470 -0.000 0.000 0.219 52 S C 1.835 176.424 174.600 -0.017 0.000 1.035 52 S CA 1.535 59.733 58.200 -0.002 0.000 1.037 52 S CB -0.512 62.674 63.200 -0.023 0.000 0.956 52 S HN 0.483 nan 8.310 nan 0.000 0.428 53 Q N 0.562 120.329 119.800 -0.055 0.000 2.152 53 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 53 Q C 2.406 178.419 176.000 0.023 0.000 0.985 53 Q CA 1.539 57.315 55.803 -0.045 0.000 0.863 53 Q CB -0.385 28.290 28.738 -0.104 0.000 0.904 53 Q HN 0.611 nan 8.270 nan 0.000 0.422 54 A N 0.542 123.390 122.820 0.047 0.000 1.930 54 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 54 A C 1.952 179.676 177.584 0.232 0.000 1.175 54 A CA 0.987 53.086 52.037 0.103 0.000 0.627 54 A CB -0.400 18.546 19.000 -0.090 0.000 0.815 54 A HN 0.265 nan 8.150 nan 0.000 0.443 55 I N -0.107 120.545 120.570 0.137 0.000 2.202 55 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 55 I C 2.452 178.582 176.117 0.021 0.000 1.091 55 I CA 1.865 63.178 61.300 0.022 0.000 1.368 55 I CB -1.316 36.563 38.000 -0.201 0.000 1.058 55 I HN 0.585 nan 8.210 nan 0.000 0.410 56 E N 1.169 121.380 120.200 0.019 0.000 2.070 56 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 56 E C 2.413 179.030 176.600 0.029 0.000 1.004 56 E CA 1.414 57.825 56.400 0.018 0.000 0.805 56 E CB -0.009 29.693 29.700 0.004 0.000 0.744 56 E HN 0.419 nan 8.360 nan 0.000 0.451 57 L N 0.037 121.288 121.223 0.046 0.000 1.988 57 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 57 L C 1.616 178.511 176.870 0.041 0.000 1.071 57 L CA 1.072 55.941 54.840 0.048 0.000 0.744 57 L CB -0.234 41.866 42.059 0.068 0.000 0.893 57 L HN 0.148 nan 8.230 nan 0.000 0.433 58 N N 0.794 119.527 118.700 0.054 0.000 2.706 58 N HA 0.180 4.920 4.740 -0.000 0.000 0.240 58 N C -2.256 173.218 175.510 -0.059 0.000 1.039 58 N CA -1.410 51.630 53.050 -0.016 0.000 0.888 58 N CB 1.475 39.929 38.487 -0.056 0.000 1.128 58 N HN -0.058 nan 8.380 nan 0.000 0.512 59 P HA 0.108 nan 4.420 nan 0.000 0.243 59 P C -0.213 177.158 177.300 0.119 0.000 1.672 59 P CA 0.042 63.190 63.100 0.081 0.000 1.000 59 P CB -0.074 31.687 31.700 0.102 0.000 1.562 60 S N -2.523 113.172 115.700 -0.008 0.000 2.900 60 S HA 0.139 4.609 4.470 -0.000 0.000 0.253 60 S C 0.391 174.921 174.600 -0.116 0.000 1.029 60 S CA -0.534 57.643 58.200 -0.038 0.000 1.096 60 S CB -0.519 62.645 63.200 -0.060 0.000 1.067 60 S HN -0.039 nan 8.310 nan 0.000 0.610 61 N N 1.979 120.546 118.700 -0.223 0.000 2.462 61 N HA 0.490 5.230 4.740 -0.000 0.000 0.242 61 N C 1.105 176.499 175.510 -0.192 0.000 1.010 61 N CA 0.363 53.188 53.050 -0.377 0.000 0.939 61 N CB 1.509 39.416 38.487 -0.967 0.000 1.127 61 N HN 0.293 nan 8.380 nan 0.000 0.509 62 A N 5.084 127.780 122.820 -0.206 0.000 1.940 62 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 62 A C 2.087 179.449 177.584 -0.369 0.000 1.176 62 A CA 1.034 52.910 52.037 -0.268 0.000 0.631 62 A CB -0.417 18.299 19.000 -0.473 0.000 0.814 62 A HN 0.810 nan 8.150 nan 0.000 0.446 63 I N -1.631 118.707 120.570 -0.387 0.000 2.163 63 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 63 I C 2.371 178.523 176.117 0.059 0.000 1.085 63 I CA 1.483 62.674 61.300 -0.181 0.000 1.347 63 I CB -0.594 37.432 38.000 0.044 0.000 1.044 63 I HN 0.363 nan 8.210 nan 0.000 0.408 64 Y N 0.326 120.527 120.300 -0.165 0.000 2.114 64 Y HA -0.292 4.258 4.550 -0.000 0.000 0.282 64 Y C 2.551 178.236 175.900 -0.358 0.000 1.165 64 Y CA 1.258 59.209 58.100 -0.249 0.000 1.148 64 Y CB -1.542 36.776 38.460 -0.237 0.000 0.972 64 Y HN 0.177 nan 8.280 nan 0.000 0.504 65 Y N -0.895 119.397 120.300 -0.013 0.000 2.242 65 Y HA -0.057 4.493 4.550 -0.000 0.000 0.291 65 Y C 2.660 178.524 175.900 -0.060 0.000 1.137 65 Y CA 1.027 59.100 58.100 -0.046 0.000 1.181 65 Y CB -0.904 37.530 38.460 -0.044 0.000 0.989 65 Y HN 0.082 nan 8.280 nan 0.000 0.527 66 G N 0.105 108.981 108.800 0.127 0.000 2.418 66 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 66 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 66 G C 1.539 176.429 174.900 -0.016 0.000 1.158 66 G CA 1.191 46.411 45.100 0.201 0.000 0.771 66 G HN 0.311 nan 8.290 nan 0.000 0.545 67 N N 0.385 118.933 118.700 -0.253 0.000 2.173 67 N HA -0.048 4.692 4.740 -0.000 0.000 0.184 67 N C 2.117 177.221 175.510 -0.676 0.000 1.025 67 N CA 0.735 53.438 53.050 -0.577 0.000 0.852 67 N CB -0.441 37.487 38.487 -0.932 0.000 0.998 67 N HN 0.325 nan 8.380 nan 0.000 0.427 68 R N 0.805 120.871 120.500 -0.722 0.000 2.159 68 R HA -0.048 4.292 4.340 -0.000 0.000 0.237 68 R C 2.200 178.378 176.300 -0.203 0.000 1.131 68 R CA 1.240 57.074 56.100 -0.443 0.000 0.982 68 R CB -0.146 30.004 30.300 -0.249 0.000 0.868 68 R HN 0.099 nan 8.270 nan 0.000 0.453 69 S N 0.042 115.729 115.700 -0.022 0.000 2.368 69 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 69 S C 1.759 176.425 174.600 0.111 0.000 1.029 69 S CA 0.959 59.261 58.200 0.169 0.000 0.988 69 S CB -0.189 63.101 63.200 0.150 0.000 0.838 69 S HN 0.354 nan 8.310 nan 0.000 0.462 70 L N 1.845 123.053 121.223 -0.024 0.000 2.093 70 L HA 0.182 4.522 4.340 -0.000 0.000 0.208 70 L C 2.480 179.360 176.870 0.017 0.000 1.085 70 L CA 1.892 56.730 54.840 -0.003 0.000 0.755 70 L CB -1.223 40.773 42.059 -0.105 0.000 0.904 70 L HN 0.339 nan 8.230 nan 0.000 0.435 71 A N -1.422 121.342 122.820 -0.092 0.000 1.902 71 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 71 A C 2.207 179.771 177.584 -0.034 0.000 1.181 71 A CA 1.871 53.914 52.037 0.010 0.000 0.623 71 A CB -1.103 17.911 19.000 0.022 0.000 0.818 71 A HN 0.568 nan 8.150 nan 0.000 0.443 72 Y N -0.804 119.526 120.300 0.051 0.000 2.293 72 Y HA -0.143 4.407 4.550 -0.000 0.000 0.291 72 Y C 2.294 178.182 175.900 -0.020 0.000 1.137 72 Y CA 0.255 58.377 58.100 0.035 0.000 1.202 72 Y CB -0.004 38.518 38.460 0.103 0.000 0.990 72 Y HN 0.175 nan 8.280 nan 0.000 0.537 73 L N 0.026 121.365 121.223 0.194 0.000 1.994 73 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 73 L C 2.299 179.219 176.870 0.084 0.000 1.071 73 L CA 1.727 56.693 54.840 0.209 0.000 0.745 73 L CB -1.045 41.151 42.059 0.229 0.000 0.892 73 L HN 0.238 nan 8.230 nan 0.000 0.431 74 R N -0.334 120.130 120.500 -0.059 0.000 2.120 74 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 74 R C 1.747 177.938 176.300 -0.183 0.000 1.123 74 R CA 1.487 57.440 56.100 -0.245 0.000 0.975 74 R CB -1.273 28.520 30.300 -0.845 0.000 0.866 74 R HN 0.560 nan 8.270 nan 0.000 0.446 75 T N -2.393 112.082 114.554 -0.131 0.000 3.206 75 T HA 0.180 4.530 4.350 -0.000 0.000 0.253 75 T C 0.247 174.857 174.700 -0.149 0.000 1.042 75 T CA -0.220 61.844 62.100 -0.061 0.000 0.931 75 T CB -0.015 68.869 68.868 0.026 0.000 1.029 75 T HN 0.271 nan 8.240 nan 0.000 0.564 76 E N -1.010 119.024 120.200 -0.276 0.000 3.065 76 E HA -0.182 4.168 4.350 -0.000 0.000 0.277 76 E C -0.474 175.638 176.600 -0.812 0.000 1.008 76 E CA 0.480 56.451 56.400 -0.715 0.000 0.864 76 E CB -2.233 27.246 29.700 -0.368 0.000 1.439 76 E HN 0.693 nan 8.360 nan 0.000 0.445 77 C N 1.442 120.478 119.300 -0.441 0.000 2.865 77 C HA 0.186 4.646 4.460 -0.000 0.000 0.545 77 C C 1.582 176.441 174.990 -0.218 0.000 1.154 77 C CA -0.541 58.281 59.018 -0.327 0.000 1.375 77 C CB -2.041 25.567 27.740 -0.219 0.000 1.627 77 C HN 0.374 nan 8.230 nan 0.000 0.623 78 Y N 1.265 121.594 120.300 0.048 0.000 2.139 78 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 78 Y C 2.556 178.479 175.900 0.039 0.000 1.179 78 Y CA 1.258 59.403 58.100 0.076 0.000 1.161 78 Y CB -0.433 38.098 38.460 0.118 0.000 0.970 78 Y HN 0.609 nan 8.280 nan 0.000 0.511 79 G N -0.506 108.366 108.800 0.120 0.000 2.511 79 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.216 79 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.216 79 G C 1.359 176.342 174.900 0.140 0.000 1.218 79 G CA 1.171 46.329 45.100 0.096 0.000 0.788 79 G HN 0.502 nan 8.290 nan 0.000 0.560 80 Y N 1.244 121.412 120.300 -0.220 0.000 2.151 80 Y HA -0.206 4.344 4.550 -0.000 0.000 0.284 80 Y C 3.360 179.130 175.900 -0.217 0.000 1.166 80 Y CA 0.371 58.222 58.100 -0.416 0.000 1.163 80 Y CB -0.166 37.607 38.460 -1.146 0.000 0.974 80 Y HN 0.315 nan 8.280 nan 0.000 0.511 81 A N 0.362 123.245 122.820 0.104 0.000 1.873 81 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 81 A C 2.132 179.821 177.584 0.176 0.000 1.193 81 A CA 1.900 54.087 52.037 0.249 0.000 0.629 81 A CB -1.099 18.077 19.000 0.293 0.000 0.826 81 A HN 0.456 nan 8.150 nan 0.000 0.447 82 L N 0.112 121.417 121.223 0.137 0.000 2.042 82 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 82 L C 2.387 179.287 176.870 0.050 0.000 1.076 82 L CA 2.463 57.353 54.840 0.083 0.000 0.749 82 L CB -1.104 40.995 42.059 0.067 0.000 0.893 82 L HN 0.315 nan 8.230 nan 0.000 0.432 83 G N -1.177 107.653 108.800 0.050 0.000 2.433 83 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 83 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 83 G C 1.381 176.292 174.900 0.020 0.000 1.186 83 G CA 0.825 45.931 45.100 0.010 0.000 0.779 83 G HN 0.443 nan 8.290 nan 0.000 0.543 84 D N 0.888 121.349 120.400 0.102 0.000 2.117 84 D HA -0.075 4.565 4.640 -0.000 0.000 0.197 84 D C 2.885 179.240 176.300 0.092 0.000 0.987 84 D CA 1.205 55.312 54.000 0.179 0.000 0.829 84 D CB -0.191 40.788 40.800 0.300 0.000 0.961 84 D HN 0.284 nan 8.370 nan 0.000 0.460 85 A N 0.627 123.493 122.820 0.078 0.000 1.865 85 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 85 A C 2.430 179.982 177.584 -0.053 0.000 1.191 85 A CA 2.281 54.337 52.037 0.032 0.000 0.623 85 A CB -1.109 17.911 19.000 0.033 0.000 0.826 85 A HN 0.171 nan 8.150 nan 0.000 0.444 86 T N -0.742 113.775 114.554 -0.062 0.000 2.624 86 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 86 T C 2.161 176.768 174.700 -0.154 0.000 1.041 86 T CA 2.133 64.172 62.100 -0.101 0.000 1.159 86 T CB -0.286 68.536 68.868 -0.076 0.000 0.863 86 T HN 0.495 nan 8.240 nan 0.000 0.434 87 R N 1.526 121.911 120.500 -0.193 0.000 2.091 87 R HA 0.051 4.391 4.340 -0.000 0.000 0.238 87 R C 2.327 178.403 176.300 -0.373 0.000 1.136 87 R CA 1.870 57.763 56.100 -0.345 0.000 0.959 87 R CB -1.088 28.879 30.300 -0.555 0.000 0.856 87 R HN 0.370 nan 8.270 nan 0.000 0.437 88 A N 0.459 123.128 122.820 -0.251 0.000 1.908 88 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 88 A C 2.268 179.750 177.584 -0.170 0.000 1.181 88 A CA 1.755 53.694 52.037 -0.164 0.000 0.627 88 A CB -0.620 18.397 19.000 0.029 0.000 0.818 88 A HN 0.392 nan 8.150 nan 0.000 0.445 89 I N -0.538 119.914 120.570 -0.196 0.000 2.614 89 I HA -0.197 3.973 4.170 -0.000 0.000 0.258 89 I C 2.204 178.214 176.117 -0.180 0.000 1.189 89 I CA 1.150 62.285 61.300 -0.275 0.000 1.462 89 I CB -0.365 37.384 38.000 -0.419 0.000 1.092 89 I HN 0.450 nan 8.210 nan 0.000 0.442 90 E N 0.829 120.927 120.200 -0.170 0.000 2.122 90 E HA -0.025 4.324 4.350 -0.000 0.000 0.190 90 E C 2.023 178.547 176.600 -0.126 0.000 0.977 90 E CA 0.732 57.053 56.400 -0.133 0.000 0.820 90 E CB 0.068 29.680 29.700 -0.147 0.000 0.770 90 E HN 0.453 nan 8.360 nan 0.000 0.462 91 L N 0.783 121.906 121.223 -0.166 0.000 2.610 91 L HA 0.081 4.420 4.340 -0.000 0.000 0.232 91 L C 0.308 177.108 176.870 -0.117 0.000 1.149 91 L CA 0.317 55.069 54.840 -0.147 0.000 0.872 91 L CB 0.152 42.099 42.059 -0.186 0.000 0.992 91 L HN 0.028 nan 8.230 nan 0.000 0.447 92 D N -0.471 119.871 120.400 -0.097 0.000 2.301 92 D HA 0.029 4.669 4.640 -0.000 0.000 0.187 92 D C -0.016 176.285 176.300 0.002 0.000 1.264 92 D CA -0.203 53.770 54.000 -0.044 0.000 0.849 92 D CB 0.963 41.721 40.800 -0.068 0.000 1.828 92 D HN -0.105 nan 8.370 nan 0.000 0.526 93 K N 1.455 121.885 120.400 0.048 0.000 2.487 93 K HA 0.072 4.392 4.320 -0.000 0.000 0.192 93 K C 0.963 177.705 176.600 0.237 0.000 1.027 93 K CA 0.245 56.614 56.287 0.137 0.000 1.054 93 K CB 0.644 33.216 32.500 0.120 0.000 0.824 93 K HN 0.086 nan 8.250 nan 0.000 0.510 94 K N 0.095 120.600 120.400 0.175 0.000 2.399 94 K HA 0.036 4.356 4.320 -0.000 0.000 0.204 94 K C -0.331 176.410 176.600 0.236 0.000 1.023 94 K CA -0.114 56.282 56.287 0.182 0.000 1.127 94 K CB 0.101 32.671 32.500 0.116 0.000 0.856 94 K HN 0.057 nan 8.250 nan 0.000 0.514 95 Y N 2.906 123.249 120.300 0.071 0.000 2.724 95 Y HA 0.079 4.629 4.550 -0.000 0.000 0.332 95 Y C 1.231 177.184 175.900 0.089 0.000 1.276 95 Y CA -1.300 56.821 58.100 0.036 0.000 1.597 95 Y CB -0.293 38.141 38.460 -0.045 0.000 1.584 95 Y HN -0.116 nan 8.280 nan 0.000 0.478 96 I N 2.220 122.810 120.570 0.033 0.000 2.185 96 I HA -0.371 3.799 4.170 -0.000 0.000 0.246 96 I C 2.089 178.141 176.117 -0.109 0.000 1.088 96 I CA 1.281 62.600 61.300 0.032 0.000 1.347 96 I CB -0.561 37.463 38.000 0.038 0.000 1.041 96 I HN 0.478 nan 8.210 nan 0.000 0.415 97 K N 0.732 120.892 120.400 -0.401 0.000 2.020 97 K HA -0.173 4.147 4.320 -0.000 0.000 0.212 97 K C 2.184 178.597 176.600 -0.311 0.000 1.050 97 K CA 1.609 57.655 56.287 -0.401 0.000 0.929 97 K CB -1.246 30.747 32.500 -0.846 0.000 0.714 97 K HN 0.448 nan 8.250 nan 0.000 0.443 98 G N 0.704 109.200 108.800 -0.507 0.000 2.513 98 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 98 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 98 G C 1.457 176.254 174.900 -0.173 0.000 1.160 98 G CA 1.108 46.146 45.100 -0.103 0.000 0.767 98 G HN 0.244 nan 8.290 nan 0.000 0.571 99 Y N -0.423 119.807 120.300 -0.118 0.000 2.145 99 Y HA -0.065 4.485 4.550 -0.000 0.000 0.286 99 Y C 2.675 178.458 175.900 -0.195 0.000 1.145 99 Y CA 1.312 59.298 58.100 -0.191 0.000 1.148 99 Y CB -0.744 37.540 38.460 -0.294 0.000 0.981 99 Y HN 0.296 nan 8.280 nan 0.000 0.507 100 Y N -0.301 120.032 120.300 0.056 0.000 2.114 100 Y HA -0.253 4.297 4.550 -0.000 0.000 0.284 100 Y C 2.543 178.442 175.900 -0.002 0.000 1.143 100 Y CA 0.917 59.031 58.100 0.022 0.000 1.135 100 Y CB -0.148 38.346 38.460 0.057 0.000 0.980 100 Y HN -0.089 nan 8.280 nan 0.000 0.499 101 R N 0.220 120.821 120.500 0.168 0.000 2.117 101 R HA -0.208 4.132 4.340 -0.000 0.000 0.243 101 R C 2.200 178.549 176.300 0.082 0.000 1.143 101 R CA 1.542 57.711 56.100 0.115 0.000 0.968 101 R CB -0.666 29.687 30.300 0.089 0.000 0.863 101 R HN 0.382 nan 8.270 nan 0.000 0.444 102 R N 0.558 121.077 120.500 0.031 0.000 2.148 102 R HA 0.000 4.340 4.340 -0.000 0.000 0.223 102 R C 2.125 178.403 176.300 -0.035 0.000 1.088 102 R CA 1.080 57.180 56.100 -0.001 0.000 0.985 102 R CB -0.083 30.194 30.300 -0.039 0.000 0.880 102 R HN 0.195 nan 8.270 nan 0.000 0.451 103 A N 0.975 123.742 122.820 -0.089 0.000 1.855 103 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 103 A C 2.390 179.949 177.584 -0.041 0.000 1.191 103 A CA 1.578 53.488 52.037 -0.212 0.000 0.613 103 A CB -0.994 17.638 19.000 -0.614 0.000 0.829 103 A HN 0.492 nan 8.150 nan 0.000 0.442 104 A N -0.305 122.546 122.820 0.053 0.000 1.892 104 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 104 A C 2.453 180.059 177.584 0.038 0.000 1.188 104 A CA 2.406 54.492 52.037 0.082 0.000 0.631 104 A CB -1.109 17.967 19.000 0.125 0.000 0.822 104 A HN 0.487 nan 8.150 nan 0.000 0.447 105 S N 0.539 116.280 115.700 0.068 0.000 2.359 105 S HA -0.209 4.260 4.470 -0.000 0.000 0.223 105 S C 1.950 176.551 174.600 0.002 0.000 1.039 105 S CA 1.476 59.728 58.200 0.086 0.000 1.042 105 S CB -0.570 62.697 63.200 0.112 0.000 0.915 105 S HN 0.689 nan 8.310 nan 0.000 0.439 106 N N 1.288 119.977 118.700 -0.018 0.000 2.084 106 N HA -0.038 4.702 4.740 -0.000 0.000 0.190 106 N C 1.784 177.264 175.510 -0.050 0.000 1.030 106 N CA 1.165 54.187 53.050 -0.047 0.000 0.849 106 N CB -0.438 38.005 38.487 -0.074 0.000 1.012 106 N HN 0.346 nan 8.380 nan 0.000 0.423 107 M N 1.048 120.628 119.600 -0.033 0.000 2.110 107 M HA -0.180 4.300 4.480 -0.000 0.000 0.257 107 M C 2.345 178.582 176.300 -0.104 0.000 1.071 107 M CA 1.561 56.845 55.300 -0.026 0.000 1.096 107 M CB -1.144 31.460 32.600 0.007 0.000 1.300 107 M HN 0.127 nan 8.290 nan 0.000 0.411 108 A N 0.313 123.005 122.820 -0.214 0.000 1.948 108 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 108 A C 2.117 179.585 177.584 -0.194 0.000 1.177 108 A CA 1.535 53.336 52.037 -0.394 0.000 0.636 108 A CB -0.985 17.291 19.000 -1.206 0.000 0.815 108 A HN 0.548 nan 8.150 nan 0.000 0.449 109 L N -1.654 119.501 121.223 -0.113 0.000 2.554 109 L HA 0.181 4.521 4.340 -0.000 0.000 0.226 109 L C 1.843 178.733 176.870 0.034 0.000 1.137 109 L CA 0.525 55.365 54.840 0.001 0.000 0.863 109 L CB -0.291 41.767 42.059 -0.002 0.000 0.985 109 L HN 0.599 nan 8.230 nan 0.000 0.451 110 G N 0.455 109.275 108.800 0.034 0.000 2.199 110 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 110 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 110 G C 0.340 175.355 174.900 0.191 0.000 0.982 110 G CA 0.060 45.228 45.100 0.114 0.000 0.632 110 G HN 0.501 nan 8.290 nan 0.000 0.529 111 K N 1.804 122.215 120.400 0.019 0.000 2.079 111 K HA 0.367 4.687 4.320 -0.000 0.000 0.255 111 K C 1.550 177.994 176.600 -0.259 0.000 1.114 111 K CA 0.189 56.333 56.287 -0.238 0.000 1.056 111 K CB -0.383 31.965 32.500 -0.254 0.000 1.176 111 K HN 0.418 nan 8.250 nan 0.000 0.353 112 F N 1.238 121.193 119.950 0.010 0.000 2.008 112 F HA -0.265 4.262 4.527 -0.000 0.000 0.297 112 F C 2.058 177.870 175.800 0.020 0.000 1.156 112 F CA 0.925 58.934 58.000 0.015 0.000 1.191 112 F CB -0.850 38.157 39.000 0.012 0.000 0.955 112 F HN 0.204 nan 8.300 nan 0.000 0.497 113 R N 0.940 121.346 120.500 -0.158 0.000 2.081 113 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 113 R C 2.553 178.777 176.300 -0.126 0.000 1.131 113 R CA 1.277 57.338 56.100 -0.065 0.000 0.960 113 R CB -1.078 29.201 30.300 -0.034 0.000 0.856 113 R HN 0.495 nan 8.270 nan 0.000 0.436 114 A N 1.376 124.041 122.820 -0.257 0.000 1.948 114 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 114 A C 2.358 179.873 177.584 -0.114 0.000 1.177 114 A CA 1.949 53.884 52.037 -0.171 0.000 0.636 114 A CB -0.616 18.261 19.000 -0.204 0.000 0.815 114 A HN 0.439 nan 8.150 nan 0.000 0.449 115 A N -0.990 121.769 122.820 -0.101 0.000 1.930 115 A HA 0.137 4.457 4.320 -0.000 0.000 0.215 115 A C 2.062 179.617 177.584 -0.049 0.000 1.176 115 A CA 1.423 53.400 52.037 -0.099 0.000 0.632 115 A CB -0.499 18.500 19.000 -0.002 0.000 0.819 115 A HN 0.628 nan 8.150 nan 0.000 0.445 116 L N 0.238 121.510 121.223 0.082 0.000 2.046 116 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 116 L C 2.361 179.329 176.870 0.163 0.000 1.077 116 L CA 1.859 56.796 54.840 0.161 0.000 0.747 116 L CB -0.628 41.455 42.059 0.040 0.000 0.896 116 L HN 0.335 nan 8.230 nan 0.000 0.432 117 R N -0.445 120.099 120.500 0.073 0.000 2.127 117 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 117 R C 1.772 178.086 176.300 0.023 0.000 1.134 117 R CA 1.728 57.866 56.100 0.064 0.000 0.975 117 R CB -0.475 29.835 30.300 0.018 0.000 0.865 117 R HN 0.496 nan 8.270 nan 0.000 0.447 118 D N -0.846 119.526 120.400 -0.047 0.000 2.137 118 D HA -0.104 4.536 4.640 -0.000 0.000 0.202 118 D C 1.429 177.642 176.300 -0.146 0.000 0.970 118 D CA 0.974 54.907 54.000 -0.111 0.000 0.837 118 D CB -0.046 40.651 40.800 -0.171 0.000 0.981 118 D HN 0.159 nan 8.370 nan 0.000 0.475 119 Y N 1.220 121.549 120.300 0.047 0.000 2.224 119 Y HA -0.088 4.462 4.550 -0.000 0.000 0.289 119 Y C 2.293 178.246 175.900 0.087 0.000 1.146 119 Y CA 0.893 59.041 58.100 0.080 0.000 1.182 119 Y CB -0.422 38.155 38.460 0.195 0.000 0.983 119 Y HN 0.049 nan 8.280 nan 0.000 0.524 120 E N -0.212 120.187 120.200 0.332 0.000 2.077 120 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 120 E C 1.656 178.190 176.600 -0.111 0.000 0.989 120 E CA 1.881 58.332 56.400 0.085 0.000 0.800 120 E CB -0.062 29.772 29.700 0.223 0.000 0.746 120 E HN 0.393 nan 8.360 nan 0.000 0.452 121 T N 0.209 114.673 114.554 -0.150 0.000 2.962 121 T HA -0.073 4.277 4.350 -0.000 0.000 0.270 121 T C 1.777 176.235 174.700 -0.402 0.000 1.088 121 T CA 0.899 62.818 62.100 -0.302 0.000 1.127 121 T CB 0.112 68.720 68.868 -0.433 0.000 0.883 121 T HN 0.022 nan 8.240 nan 0.000 0.493 122 V N 0.534 120.242 119.914 -0.344 0.000 2.331 122 V HA 0.006 4.126 4.120 -0.000 0.000 0.242 122 V C 2.457 178.444 176.094 -0.180 0.000 1.034 122 V CA 0.743 62.852 62.300 -0.318 0.000 1.027 122 V CB -0.423 31.198 31.823 -0.338 0.000 0.667 122 V HN 0.286 nan 8.190 nan 0.000 0.457 123 V N -0.113 119.726 119.914 -0.125 0.000 3.140 123 V HA -0.229 3.891 4.120 -0.000 0.000 0.269 123 V C 2.168 178.163 176.094 -0.164 0.000 1.149 123 V CA 1.945 64.172 62.300 -0.122 0.000 1.162 123 V CB -0.533 31.191 31.823 -0.165 0.000 0.756 123 V HN 0.550 nan 8.190 nan 0.000 0.523 124 K N -1.092 119.201 120.400 -0.180 0.000 2.172 124 K HA 0.086 4.406 4.320 -0.000 0.000 0.203 124 K C 1.890 178.405 176.600 -0.143 0.000 1.040 124 K CA 1.087 57.274 56.287 -0.167 0.000 0.974 124 K CB -0.275 32.126 32.500 -0.166 0.000 0.857 124 K HN 0.307 nan 8.250 nan 0.000 0.464 125 V N 1.930 121.756 119.914 -0.148 0.000 2.867 125 V HA -0.113 4.007 4.120 -0.000 0.000 0.260 125 V C 0.112 176.160 176.094 -0.077 0.000 1.099 125 V CA 1.474 63.709 62.300 -0.108 0.000 1.122 125 V CB -0.229 31.523 31.823 -0.118 0.000 0.708 125 V HN 0.170 nan 8.190 nan 0.000 0.490 126 K N 0.562 120.910 120.400 -0.086 0.000 2.842 126 K HA 0.300 4.620 4.320 -0.000 0.000 0.176 126 K C -2.010 174.540 176.600 -0.082 0.000 1.080 126 K CA -1.263 54.996 56.287 -0.047 0.000 0.954 126 K CB 1.580 34.076 32.500 -0.006 0.000 1.203 126 K HN 0.198 nan 8.250 nan 0.000 0.611 127 P HA -0.180 nan 4.420 nan 0.000 0.216 127 P C 0.484 177.620 177.300 -0.273 0.000 1.153 127 P CA 1.265 64.201 63.100 -0.273 0.000 0.848 127 P CB 0.172 31.620 31.700 -0.420 0.000 0.787 128 H N -0.656 118.408 119.070 -0.011 0.000 2.555 128 H HA 0.176 4.732 4.556 -0.000 0.000 0.283 128 H C -0.127 175.206 175.328 0.007 0.000 1.037 128 H CA -0.052 55.994 56.048 -0.003 0.000 1.169 128 H CB -0.632 29.129 29.762 -0.001 0.000 1.375 128 H HN 0.224 nan 8.280 nan 0.000 0.582 129 D N 1.627 122.072 120.400 0.076 0.000 2.365 129 D HA 0.100 4.740 4.640 -0.000 0.000 0.237 129 D C -0.114 176.226 176.300 0.066 0.000 1.190 129 D CA -0.441 53.605 54.000 0.076 0.000 0.867 129 D CB 0.664 41.509 40.800 0.075 0.000 1.050 129 D HN 0.110 nan 8.370 nan 0.000 0.491 130 K N 2.753 123.190 120.400 0.063 0.000 2.156 130 K HA 0.212 4.532 4.320 -0.000 0.000 0.242 130 K C 0.779 177.409 176.600 0.050 0.000 1.033 130 K CA -0.204 56.111 56.287 0.047 0.000 0.878 130 K CB 0.411 32.932 32.500 0.035 0.000 1.057 130 K HN 0.535 nan 8.250 nan 0.000 0.505 131 D N -0.434 119.986 120.400 0.033 0.000 3.821 131 D HA -0.350 4.290 4.640 -0.000 0.000 0.204 131 D C 1.268 177.604 176.300 0.060 0.000 1.303 131 D CA 2.210 56.226 54.000 0.027 0.000 2.340 131 D CB -1.402 39.409 40.800 0.018 0.000 1.233 131 D HN 0.536 nan 8.370 nan 0.000 0.420 132 A N 0.077 122.969 122.820 0.119 0.000 1.997 132 A HA -0.269 4.051 4.320 -0.000 0.000 0.221 132 A C 2.031 179.681 177.584 0.110 0.000 1.172 132 A CA 2.475 54.617 52.037 0.176 0.000 0.645 132 A CB -0.511 18.579 19.000 0.150 0.000 0.813 132 A HN 0.574 nan 8.150 nan 0.000 0.454 133 K N -1.411 119.028 120.400 0.066 0.000 2.137 133 K HA 0.067 4.387 4.320 -0.000 0.000 0.202 133 K C 2.133 178.764 176.600 0.052 0.000 1.052 133 K CA 0.939 57.264 56.287 0.064 0.000 0.961 133 K CB -0.262 32.258 32.500 0.033 0.000 0.741 133 K HN 0.488 nan 8.250 nan 0.000 0.452 134 M N 1.980 121.589 119.600 0.015 0.000 2.149 134 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 134 M C 1.421 177.675 176.300 -0.076 0.000 1.064 134 M CA 1.870 57.156 55.300 -0.023 0.000 1.102 134 M CB -0.173 32.410 32.600 -0.028 0.000 1.369 134 M HN 0.012 nan 8.290 nan 0.000 0.408 135 K N -1.332 119.000 120.400 -0.112 0.000 2.044 135 K HA -0.160 4.160 4.320 -0.000 0.000 0.204 135 K C 1.968 178.325 176.600 -0.405 0.000 1.049 135 K CA 1.400 57.478 56.287 -0.348 0.000 0.945 135 K CB -0.477 31.743 32.500 -0.468 0.000 0.724 135 K HN 0.318 nan 8.250 nan 0.000 0.440 136 Y N 2.563 122.713 120.300 -0.250 0.000 2.145 136 Y HA -0.252 4.298 4.550 -0.000 0.000 0.286 136 Y C 2.129 177.981 175.900 -0.081 0.000 1.145 136 Y CA 1.676 59.712 58.100 -0.107 0.000 1.148 136 Y CB -0.012 38.441 38.460 -0.010 0.000 0.981 136 Y HN 0.084 nan 8.280 nan 0.000 0.507 137 Q N -0.656 119.160 119.800 0.026 0.000 2.224 137 Q HA -0.194 4.146 4.340 -0.000 0.000 0.203 137 Q C 1.957 177.889 176.000 -0.114 0.000 0.970 137 Q CA 1.441 57.228 55.803 -0.028 0.000 0.865 137 Q CB -0.044 28.713 28.738 0.032 0.000 0.922 137 Q HN 0.395 nan 8.270 nan 0.000 0.445 138 E N 0.235 120.348 120.200 -0.145 0.000 2.051 138 E HA -0.118 4.232 4.350 -0.000 0.000 0.189 138 E C 1.854 178.363 176.600 -0.151 0.000 0.979 138 E CA 0.673 56.988 56.400 -0.143 0.000 0.803 138 E CB -0.489 29.118 29.700 -0.155 0.000 0.761 138 E HN 0.279 nan 8.360 nan 0.000 0.451 139 C N 0.908 120.085 119.300 -0.206 0.000 2.425 139 C HA -0.063 4.397 4.460 -0.000 0.000 0.277 139 C C 2.510 177.424 174.990 -0.125 0.000 1.280 139 C CA 0.978 59.926 59.018 -0.116 0.000 1.744 139 C CB -1.258 26.458 27.740 -0.039 0.000 1.989 139 C HN 0.439 nan 8.230 nan 0.000 0.491 140 N N 0.939 119.490 118.700 -0.248 0.000 2.018 140 N HA -0.154 4.586 4.740 -0.000 0.000 0.196 140 N C 1.744 177.187 175.510 -0.112 0.000 1.043 140 N CA 1.676 54.587 53.050 -0.232 0.000 0.856 140 N CB -0.404 37.897 38.487 -0.310 0.000 1.042 140 N HN 0.598 nan 8.380 nan 0.000 0.423 141 K N 0.423 120.760 120.400 -0.104 0.000 2.077 141 K HA -0.169 4.151 4.320 -0.000 0.000 0.213 141 K C 2.216 178.775 176.600 -0.069 0.000 1.051 141 K CA 1.555 57.793 56.287 -0.081 0.000 0.929 141 K CB -0.305 32.146 32.500 -0.082 0.000 0.715 141 K HN 0.299 nan 8.250 nan 0.000 0.451 142 I N 0.637 121.172 120.570 -0.058 0.000 2.202 142 I HA -0.248 3.921 4.170 -0.000 0.000 0.242 142 I C 2.290 178.397 176.117 -0.017 0.000 1.091 142 I CA 0.946 62.224 61.300 -0.037 0.000 1.368 142 I CB -0.473 37.517 38.000 -0.016 0.000 1.058 142 I HN -0.086 nan 8.210 nan 0.000 0.410 143 V N 1.192 121.114 119.914 0.014 0.000 2.332 143 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 143 V C 2.572 178.675 176.094 0.015 0.000 1.055 143 V CA 1.717 64.051 62.300 0.057 0.000 1.038 143 V CB -0.818 31.064 31.823 0.099 0.000 0.651 143 V HN 0.372 nan 8.190 nan 0.000 0.450 144 K N 0.030 120.434 120.400 0.007 0.000 2.001 144 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 144 K C 2.181 178.813 176.600 0.052 0.000 1.048 144 K CA 1.432 57.738 56.287 0.032 0.000 0.932 144 K CB -0.657 31.851 32.500 0.013 0.000 0.715 144 K HN 0.545 nan 8.250 nan 0.000 0.437 145 Q N 1.109 120.898 119.800 -0.017 0.000 2.045 145 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 145 Q C 2.191 178.220 176.000 0.048 0.000 0.991 145 Q CA 1.718 57.503 55.803 -0.030 0.000 0.851 145 Q CB -0.228 28.454 28.738 -0.092 0.000 0.911 145 Q HN 0.329 nan 8.270 nan 0.000 0.418 146 K N 0.131 120.512 120.400 -0.032 0.000 2.074 146 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 146 K C 2.092 178.644 176.600 -0.079 0.000 1.048 146 K CA 1.388 57.612 56.287 -0.104 0.000 0.926 146 K CB -0.234 32.093 32.500 -0.288 0.000 0.713 146 K HN 0.184 nan 8.250 nan 0.000 0.444 147 A N 1.114 123.909 122.820 -0.042 0.000 1.872 147 A HA -0.149 4.171 4.320 -0.000 0.000 0.214 147 A C 1.987 179.609 177.584 0.063 0.000 1.187 147 A CA 1.019 53.052 52.037 -0.007 0.000 0.614 147 A CB -0.692 18.323 19.000 0.025 0.000 0.826 147 A HN 0.331 nan 8.150 nan 0.000 0.442 148 F N 1.594 121.519 119.950 -0.041 0.000 2.025 148 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 148 F C 0.830 176.617 175.800 -0.021 0.000 1.132 148 F CA 1.797 59.783 58.000 -0.024 0.000 1.191 148 F CB -0.678 38.310 39.000 -0.019 0.000 0.963 148 F HN 0.313 nan 8.300 nan 0.000 0.481 149 E N 2.118 122.602 120.200 0.473 0.000 2.188 149 E HA -0.022 4.328 4.350 -0.000 0.000 0.243 149 E C -0.542 176.100 176.600 0.070 0.000 1.269 149 E CA 0.158 56.731 56.400 0.287 0.000 0.979 149 E CB -0.309 29.514 29.700 0.206 0.000 1.076 149 E HN 0.120 nan 8.360 nan 0.000 0.452 150 R N 1.816 122.293 120.500 -0.038 0.000 2.584 150 R HA 0.699 5.039 4.340 -0.000 0.000 0.276 150 R C -1.778 174.473 176.300 -0.081 0.000 1.046 150 R CA -0.392 55.671 56.100 -0.061 0.000 0.906 150 R CB 1.679 31.928 30.300 -0.086 0.000 1.215 150 R HN 0.359 nan 8.270 nan 0.000 0.449 159 R N 1.608 122.140 120.500 0.053 0.000 2.248 159 R HA -0.408 3.932 4.340 -0.000 0.000 0.154 159 R C 1.686 178.005 176.300 0.031 0.000 0.881 159 R CA 4.120 60.246 56.100 0.043 0.000 1.877 159 R CB -3.199 27.117 30.300 0.027 0.000 0.832 159 R HN 2.383 nan 8.270 nan 0.000 0.665 160 S N -2.709 113.007 115.700 0.026 0.000 1.825 160 S HA -0.375 4.095 4.470 -0.000 0.000 0.220 160 S C 1.913 176.515 174.600 0.002 0.000 0.934 160 S CA 3.718 61.930 58.200 0.020 0.000 1.630 160 S CB -2.066 61.151 63.200 0.027 0.000 2.171 160 S HN 2.094 nan 8.310 nan 0.000 0.545 161 V N 2.392 122.304 119.914 -0.003 0.000 2.794 161 V HA -0.052 4.068 4.120 -0.000 0.000 0.260 161 V C 1.843 177.915 176.094 -0.037 0.000 1.103 161 V CA 1.625 63.909 62.300 -0.027 0.000 1.125 161 V CB -1.114 30.693 31.823 -0.027 0.000 0.702 161 V HN 0.716 nan 8.190 nan 0.000 0.494 162 V N 1.648 121.549 119.914 -0.021 0.000 2.085 162 V HA 0.100 4.220 4.120 -0.000 0.000 0.282 162 V C 0.450 176.528 176.094 -0.027 0.000 1.787 162 V CA 1.221 63.507 62.300 -0.022 0.000 1.715 162 V CB -1.075 30.743 31.823 -0.009 0.000 1.501 162 V HN 0.681 nan 8.190 nan 0.000 0.506 163 D N -0.104 120.268 120.400 -0.047 0.000 2.767 163 D HA 0.114 4.754 4.640 -0.000 0.000 0.092 163 D C 0.498 176.745 176.300 -0.088 0.000 1.440 163 D CA 0.452 54.420 54.000 -0.055 0.000 1.362 163 D CB 0.372 41.145 40.800 -0.046 0.000 2.385 163 D HN 0.329 nan 8.370 nan 0.000 0.246 164 S N 2.240 117.859 115.700 -0.135 0.000 2.563 164 S HA 0.021 4.491 4.470 -0.000 0.000 0.294 164 S C 1.522 176.016 174.600 -0.177 0.000 1.279 164 S CA -0.411 57.674 58.200 -0.192 0.000 1.069 164 S CB 0.516 63.506 63.200 -0.350 0.000 0.828 164 S HN 0.405 nan 8.310 nan 0.000 0.497 165 L N 2.085 123.226 121.223 -0.137 0.000 2.450 165 L HA -0.151 4.189 4.340 -0.000 0.000 0.225 165 L C 1.369 178.168 176.870 -0.118 0.000 1.145 165 L CA 1.482 56.257 54.840 -0.108 0.000 0.801 165 L CB -2.029 39.980 42.059 -0.083 0.000 0.924 165 L HN 0.895 nan 8.230 nan 0.000 0.447 166 D N -1.526 118.773 120.400 -0.168 0.000 4.230 166 D HA -0.311 4.328 4.640 -0.000 0.000 0.136 166 D C 1.557 177.797 176.300 -0.100 0.000 0.802 166 D CA 1.684 55.597 54.000 -0.146 0.000 1.112 166 D CB -0.864 39.873 40.800 -0.105 0.000 0.557 166 D HN 0.011 nan 8.370 nan 0.000 0.557 167 I N 2.785 123.308 120.570 -0.078 0.000 2.068 167 I HA -0.250 3.920 4.170 -0.000 0.000 0.238 167 I C 2.398 178.475 176.117 -0.067 0.000 1.046 167 I CA 2.103 63.361 61.300 -0.070 0.000 1.306 167 I CB -1.532 36.428 38.000 -0.067 0.000 1.023 167 I HN 0.458 nan 8.210 nan 0.000 0.399 168 E N 0.948 121.110 120.200 -0.064 0.000 3.735 168 E HA -0.223 4.127 4.350 -0.000 0.000 0.510 168 E C 1.910 178.477 176.600 -0.055 0.000 0.698 168 E CA 1.185 57.551 56.400 -0.056 0.000 3.264 168 E CB -1.045 28.624 29.700 -0.052 0.000 1.354 168 E HN 0.228 nan 8.360 nan 0.000 0.441 169 S N 0.775 116.444 115.700 -0.053 0.000 2.472 169 S HA -0.305 4.165 4.470 -0.000 0.000 0.292 169 S C 1.967 176.541 174.600 -0.042 0.000 1.175 169 S CA 3.115 61.287 58.200 -0.047 0.000 1.249 169 S CB -0.492 62.675 63.200 -0.054 0.000 1.208 169 S HN 0.433 nan 8.310 nan 0.000 0.442 170 M N 1.898 121.466 119.600 -0.054 0.000 2.403 170 M HA -0.166 4.314 4.480 -0.000 0.000 0.253 170 M C 1.321 177.622 176.300 0.003 0.000 1.101 170 M CA 2.018 57.301 55.300 -0.028 0.000 1.030 170 M CB -2.663 29.910 32.600 -0.044 0.000 1.380 170 M HN 0.926 nan 8.290 nan 0.000 0.426 171 T N -1.870 112.668 114.554 -0.028 0.000 0.541 171 T HA -0.266 4.084 4.350 -0.000 0.000 0.774 171 T C 0.399 175.043 174.700 -0.094 0.000 0.992 171 T CA 1.169 63.245 62.100 -0.040 0.000 4.077 171 T CB -0.650 68.210 68.868 -0.013 0.000 2.303 171 T HN 0.487 nan 8.240 nan 0.000 0.398 172 I N -0.082 120.425 120.570 -0.105 0.000 4.480 172 I HA 0.826 4.996 4.170 -0.000 0.000 0.151 172 I C 0.062 176.104 176.117 -0.124 0.000 0.621 172 I CA -0.603 60.574 61.300 -0.205 0.000 2.443 172 I CB 1.717 39.651 38.000 -0.111 0.000 1.255 172 I HN 1.030 nan 8.210 nan 0.000 0.440 173 E N -0.685 119.507 120.200 -0.014 0.000 2.394 173 E HA 0.304 4.654 4.350 -0.000 0.000 0.266 173 E C -1.400 175.258 176.600 0.096 0.000 1.065 173 E CA -0.282 56.174 56.400 0.094 0.000 0.885 173 E CB 1.332 31.162 29.700 0.217 0.000 1.659 173 E HN 0.470 nan 8.360 nan 0.000 0.462 174 D N -0.474 119.998 120.400 0.119 0.000 2.449 174 D HA 0.129 4.769 4.640 -0.000 0.000 0.255 174 D C -0.089 176.271 176.300 0.099 0.000 1.121 174 D CA 0.360 54.412 54.000 0.087 0.000 0.830 174 D CB 0.802 41.642 40.800 0.065 0.000 1.280 174 D HN 0.296 nan 8.370 nan 0.000 0.522 175 E N -0.495 119.792 120.200 0.146 0.000 2.641 175 E HA 0.033 4.383 4.350 -0.000 0.000 0.224 175 E C -0.008 176.719 176.600 0.211 0.000 0.951 175 E CA -0.392 56.095 56.400 0.145 0.000 1.102 175 E CB 0.139 29.919 29.700 0.134 0.000 1.091 175 E HN 0.060 nan 8.360 nan 0.000 0.507 176 Y N 3.023 123.392 120.300 0.116 0.000 2.529 176 Y HA 0.033 4.583 4.550 -0.000 0.000 0.342 176 Y C 0.434 176.381 175.900 0.079 0.000 1.249 176 Y CA -0.947 57.243 58.100 0.151 0.000 1.810 176 Y CB -0.467 38.094 38.460 0.168 0.000 1.653 176 Y HN -0.047 nan 8.280 nan 0.000 0.451 177 S N 2.471 118.123 115.700 -0.080 0.000 2.871 177 S HA 0.422 4.892 4.470 -0.000 0.000 0.254 177 S C 0.698 174.940 174.600 -0.597 0.000 1.088 177 S CA -0.127 57.946 58.200 -0.212 0.000 1.166 177 S CB -0.388 62.834 63.200 0.036 0.000 0.826 177 S HN 0.743 nan 8.310 nan 0.000 0.471 178 G N 1.116 109.089 108.800 -1.378 0.000 2.667 178 G HA2 0.664 4.624 3.960 -0.000 0.000 0.310 178 G HA3 0.664 4.624 3.960 -0.000 0.000 0.310 178 G C -3.140 170.906 174.900 -1.424 0.000 1.259 178 G CA -2.422 41.426 45.100 -2.087 0.000 1.019 178 G HN 0.176 nan 8.290 nan 0.000 0.496 179 P HA 0.119 nan 4.420 nan 0.000 0.269 179 P C -0.796 176.507 177.300 0.006 0.000 1.205 179 P CA 0.483 63.340 63.100 -0.405 0.000 0.780 179 P CB 0.362 31.801 31.700 -0.434 0.000 0.858 180 K N 1.522 122.023 120.400 0.168 0.000 2.615 180 K HA 0.288 4.608 4.320 -0.000 0.000 0.249 180 K C -1.033 175.395 176.600 -0.286 0.000 0.977 180 K CA -1.057 55.246 56.287 0.026 0.000 0.833 180 K CB 1.518 33.990 32.500 -0.047 0.000 1.208 180 K HN 0.246 nan 8.250 nan 0.000 0.443 181 L N 2.591 123.427 121.223 -0.645 0.000 2.559 181 L HA 0.034 4.374 4.340 -0.000 0.000 0.274 181 L C -0.269 176.346 176.870 -0.425 0.000 1.205 181 L CA 0.768 55.077 54.840 -0.885 0.000 0.907 181 L CB 0.031 41.673 42.059 -0.695 0.000 1.153 181 L HN 0.508 nan 8.230 nan 0.000 0.490 182 E N 4.460 124.445 120.200 -0.358 0.000 2.180 182 E HA 0.149 4.499 4.350 -0.000 0.000 0.283 182 E C 0.182 176.676 176.600 -0.177 0.000 1.061 182 E CA 0.385 56.659 56.400 -0.209 0.000 0.861 182 E CB 0.383 29.988 29.700 -0.159 0.000 1.056 182 E HN 0.859 nan 8.360 nan 0.000 0.407 183 D N 2.761 123.076 120.400 -0.142 0.000 4.082 183 D HA -0.248 4.392 4.640 -0.000 0.000 0.219 183 D C 0.688 176.913 176.300 -0.126 0.000 1.343 183 D CA 2.316 56.247 54.000 -0.116 0.000 2.348 183 D CB -0.930 39.811 40.800 -0.098 0.000 1.236 183 D HN 0.750 nan 8.370 nan 0.000 0.406 184 G N -0.645 108.066 108.800 -0.148 0.000 2.556 184 G HA2 0.205 4.165 3.960 -0.000 0.000 0.231 184 G HA3 0.205 4.165 3.960 -0.000 0.000 0.231 184 G C 0.134 174.954 174.900 -0.132 0.000 1.687 184 G CA 0.542 45.556 45.100 -0.145 0.000 0.917 184 G HN 0.373 nan 8.290 nan 0.000 0.492 185 K N -0.145 120.163 120.400 -0.152 0.000 2.485 185 K HA 0.636 4.956 4.320 -0.000 0.000 0.200 185 K C 0.535 177.052 176.600 -0.139 0.000 1.344 185 K CA 1.010 57.222 56.287 -0.126 0.000 0.948 185 K CB 1.004 33.439 32.500 -0.108 0.000 1.454 185 K HN 1.120 nan 8.250 nan 0.000 0.502 186 V N 1.100 120.858 119.914 -0.261 0.000 3.065 186 V HA -0.097 4.023 4.120 -0.000 0.000 0.444 186 V C -1.166 174.856 176.094 -0.119 0.000 0.682 186 V CA 0.393 62.583 62.300 -0.183 0.000 1.979 186 V CB -0.871 30.892 31.823 -0.100 0.000 2.461 186 V HN 0.395 nan 8.190 nan 0.000 0.490 187 T N 5.504 120.039 114.554 -0.033 0.000 2.924 187 T HA 0.662 5.012 4.350 -0.000 0.000 0.291 187 T C 1.273 175.941 174.700 -0.053 0.000 1.045 187 T CA -0.276 61.792 62.100 -0.053 0.000 1.015 187 T CB 2.050 70.899 68.868 -0.032 0.000 1.103 187 T HN 0.508 nan 8.240 nan 0.000 0.496 188 I N 0.678 121.205 120.570 -0.071 0.000 2.423 188 I HA -0.189 3.981 4.170 -0.000 0.000 0.254 188 I C 2.297 178.390 176.117 -0.039 0.000 1.151 188 I CA 1.101 62.374 61.300 -0.044 0.000 1.421 188 I CB -0.370 37.648 38.000 0.031 0.000 1.079 188 I HN 0.541 nan 8.210 nan 0.000 0.431 189 S N 0.870 116.559 115.700 -0.019 0.000 2.371 189 S HA -0.125 4.345 4.470 -0.000 0.000 0.224 189 S C 1.836 176.425 174.600 -0.018 0.000 1.029 189 S CA 0.901 59.092 58.200 -0.015 0.000 0.978 189 S CB -0.469 62.728 63.200 -0.005 0.000 0.833 189 S HN 0.431 nan 8.310 nan 0.000 0.466 190 F N 2.683 122.540 119.950 -0.154 0.000 2.102 190 F HA -0.058 4.469 4.527 -0.000 0.000 0.298 190 F C 2.122 177.796 175.800 -0.210 0.000 1.105 190 F CA 1.212 59.103 58.000 -0.181 0.000 1.239 190 F CB -0.401 38.490 39.000 -0.181 0.000 0.991 190 F HN 0.039 nan 8.300 nan 0.000 0.474 191 M N 0.594 119.970 119.600 -0.374 0.000 2.086 191 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 191 M C 2.092 178.170 176.300 -0.370 0.000 1.067 191 M CA 1.708 56.670 55.300 -0.564 0.000 1.116 191 M CB -1.226 30.936 32.600 -0.730 0.000 1.348 191 M HN 0.167 nan 8.290 nan 0.000 0.407 192 K N -0.391 119.887 120.400 -0.202 0.000 2.097 192 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 192 K C 2.014 178.552 176.600 -0.104 0.000 1.050 192 K CA 1.120 57.354 56.287 -0.088 0.000 0.938 192 K CB -0.135 32.344 32.500 -0.035 0.000 0.718 192 K HN 0.421 nan 8.250 nan 0.000 0.442 193 E N 0.861 120.955 120.200 -0.177 0.000 2.046 193 E HA -0.168 4.182 4.350 -0.000 0.000 0.190 193 E C 2.002 178.455 176.600 -0.245 0.000 0.982 193 E CA 0.528 56.820 56.400 -0.180 0.000 0.800 193 E CB 0.050 29.623 29.700 -0.211 0.000 0.756 193 E HN 0.069 nan 8.360 nan 0.000 0.449 194 L N 0.733 121.661 121.223 -0.490 0.000 2.042 194 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 194 L C 2.095 178.752 176.870 -0.355 0.000 1.076 194 L CA 1.784 56.251 54.840 -0.620 0.000 0.749 194 L CB -0.321 41.165 42.059 -0.956 0.000 0.893 194 L HN 0.224 nan 8.230 nan 0.000 0.432 195 M N -1.696 117.836 119.600 -0.113 0.000 2.132 195 M HA -0.176 4.303 4.480 -0.000 0.000 0.263 195 M C 2.253 178.690 176.300 0.228 0.000 1.065 195 M CA 1.376 56.791 55.300 0.191 0.000 1.122 195 M CB -0.541 32.179 32.600 0.200 0.000 1.365 195 M HN 0.304 nan 8.290 nan 0.000 0.411 196 Q N -0.165 119.718 119.800 0.139 0.000 2.124 196 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 196 Q C 1.767 177.916 176.000 0.248 0.000 0.977 196 Q CA 1.490 57.400 55.803 0.177 0.000 0.850 196 Q CB -0.450 28.368 28.738 0.134 0.000 0.901 196 Q HN 0.652 nan 8.270 nan 0.000 0.429 197 W N 0.032 121.294 121.300 -0.064 0.000 2.311 197 W HA -0.297 4.363 4.660 -0.000 0.000 0.326 197 W C 1.856 178.414 176.519 0.065 0.000 1.239 197 W CA 1.307 58.611 57.345 -0.068 0.000 1.258 197 W CB -0.653 28.659 29.460 -0.246 0.000 1.165 197 W HN 0.245 nan 8.180 nan 0.000 0.466 198 Y N 0.256 120.638 120.300 0.138 0.000 2.256 198 Y HA -0.307 4.242 4.550 -0.000 0.000 0.288 198 Y C 2.614 178.485 175.900 -0.047 0.000 1.155 198 Y CA 1.354 59.377 58.100 -0.129 0.000 1.203 198 Y CB -0.501 37.681 38.460 -0.463 0.000 0.980 198 Y HN -0.003 nan 8.280 nan 0.000 0.530 199 K N 0.316 120.911 120.400 0.326 0.000 2.280 199 K HA -0.152 4.168 4.320 -0.000 0.000 0.202 199 K C -0.102 176.716 176.600 0.364 0.000 1.047 199 K CA 1.390 57.906 56.287 0.381 0.000 0.942 199 K CB 0.042 32.729 32.500 0.311 0.000 0.739 199 K HN 0.268 nan 8.250 nan 0.000 0.457 200 D N 0.874 121.386 120.400 0.188 0.000 2.892 200 D HA 0.060 4.700 4.640 -0.000 0.000 0.291 200 D C -0.172 176.116 176.300 -0.020 0.000 1.341 200 D CA -0.126 53.920 54.000 0.076 0.000 0.844 200 D CB 0.798 41.595 40.800 -0.005 0.000 1.093 200 D HN 0.076 nan 8.370 nan 0.000 0.480 201 Q N 0.740 120.590 119.800 0.084 0.000 1.409 201 Q HA -0.297 4.043 4.340 -0.000 0.000 0.359 201 Q C -0.609 175.300 176.000 -0.152 0.000 0.955 201 Q CA 1.181 57.005 55.803 0.036 0.000 0.718 201 Q CB -0.642 28.110 28.738 0.022 0.000 4.264 201 Q HN 0.408 nan 8.270 nan 0.000 0.586 202 K N 0.051 120.315 120.400 -0.227 0.000 7.314 202 K HA -0.201 4.119 4.320 -0.000 0.000 0.694 202 K C -0.927 175.596 176.600 -0.129 0.000 2.568 202 K CA 1.228 57.255 56.287 -0.434 0.000 1.889 202 K CB -0.873 30.790 32.500 -1.394 0.000 2.060 202 K HN 0.591 nan 8.250 nan 0.000 0.284 203 K N 2.232 122.720 120.400 0.146 0.000 2.095 203 K HA 0.593 4.912 4.320 -0.000 0.000 0.252 203 K C -0.101 176.929 176.600 0.716 0.000 0.977 203 K CA -1.196 55.331 56.287 0.401 0.000 0.900 203 K CB 1.131 33.697 32.500 0.109 0.000 1.060 203 K HN 0.344 nan 8.250 nan 0.000 0.449 204 L N 1.631 123.294 121.223 0.732 0.000 2.464 204 L HA 0.089 4.429 4.340 -0.000 0.000 0.264 204 L C 0.138 177.288 176.870 0.467 0.000 1.199 204 L CA 0.101 55.297 54.840 0.594 0.000 0.818 204 L CB 0.422 42.766 42.059 0.475 0.000 1.102 204 L HN 0.721 nan 8.230 nan 0.000 0.473 205 H N 3.277 122.432 119.070 0.141 0.000 2.764 205 H HA 0.147 4.703 4.556 -0.000 0.000 0.341 205 H C 0.864 176.216 175.328 0.039 0.000 1.072 205 H CA 0.381 56.322 56.048 -0.178 0.000 1.444 205 H CB 0.871 30.154 29.762 -0.799 0.000 1.458 205 H HN 0.688 nan 8.280 nan 0.000 0.572 206 R N 3.113 123.514 120.500 -0.165 0.000 2.119 206 R HA -0.209 4.131 4.340 -0.000 0.000 0.246 206 R C 2.166 178.623 176.300 0.261 0.000 1.146 206 R CA 1.779 57.886 56.100 0.011 0.000 0.962 206 R CB -0.081 30.253 30.300 0.057 0.000 0.863 206 R HN 0.598 nan 8.270 nan 0.000 0.442 207 K N 0.727 121.412 120.400 0.476 0.000 2.063 207 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 207 K C 2.065 178.760 176.600 0.157 0.000 1.048 207 K CA 1.764 58.218 56.287 0.279 0.000 0.928 207 K CB -0.049 32.532 32.500 0.135 0.000 0.713 207 K HN 0.228 nan 8.250 nan 0.000 0.442 208 C N 0.177 119.571 119.300 0.157 0.000 2.453 208 C HA 0.016 4.476 4.460 -0.000 0.000 0.277 208 C C 2.876 177.911 174.990 0.074 0.000 1.262 208 C CA 0.731 59.798 59.018 0.082 0.000 1.718 208 C CB -0.872 26.968 27.740 0.167 0.000 2.031 208 C HN 0.646 nan 8.230 nan 0.000 0.480 209 A N -0.453 122.399 122.820 0.052 0.000 1.883 209 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 209 A C 1.925 179.378 177.584 -0.218 0.000 1.186 209 A CA 1.785 53.760 52.037 -0.104 0.000 0.624 209 A CB -1.079 17.692 19.000 -0.382 0.000 0.822 209 A HN 0.678 nan 8.150 nan 0.000 0.444 210 Y N -0.059 120.127 120.300 -0.190 0.000 2.224 210 Y HA -0.248 4.302 4.550 -0.000 0.000 0.289 210 Y C 2.855 178.664 175.900 -0.152 0.000 1.146 210 Y CA 1.905 59.885 58.100 -0.200 0.000 1.182 210 Y CB -0.232 38.131 38.460 -0.163 0.000 0.983 210 Y HN 0.428 nan 8.280 nan 0.000 0.524 211 Q N -0.057 119.769 119.800 0.043 0.000 2.050 211 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 211 Q C 2.286 178.254 176.000 -0.053 0.000 0.980 211 Q CA 1.864 57.654 55.803 -0.023 0.000 0.840 211 Q CB -0.264 28.442 28.738 -0.053 0.000 0.898 211 Q HN 0.529 nan 8.270 nan 0.000 0.424 212 I N 0.724 121.270 120.570 -0.040 0.000 2.163 212 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 212 I C 2.208 178.272 176.117 -0.088 0.000 1.085 212 I CA 1.186 62.472 61.300 -0.023 0.000 1.347 212 I CB -0.311 37.738 38.000 0.083 0.000 1.044 212 I HN 0.241 nan 8.210 nan 0.000 0.408 213 L N -0.148 120.991 121.223 -0.141 0.000 2.046 213 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 213 L C 2.595 179.348 176.870 -0.196 0.000 1.077 213 L CA 1.042 55.734 54.840 -0.246 0.000 0.747 213 L CB -0.660 41.177 42.059 -0.371 0.000 0.896 213 L HN 0.110 nan 8.230 nan 0.000 0.432 214 V N -0.381 119.460 119.914 -0.122 0.000 2.407 214 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 214 V C 2.429 178.460 176.094 -0.105 0.000 1.055 214 V CA 1.653 63.898 62.300 -0.092 0.000 1.049 214 V CB -0.527 31.261 31.823 -0.058 0.000 0.662 214 V HN 0.511 nan 8.190 nan 0.000 0.455 215 Q N -0.886 118.852 119.800 -0.104 0.000 2.083 215 Q HA -0.104 4.236 4.340 -0.000 0.000 0.198 215 Q C 2.412 178.345 176.000 -0.111 0.000 0.969 215 Q CA 1.370 57.114 55.803 -0.098 0.000 0.838 215 Q CB -0.313 28.375 28.738 -0.083 0.000 0.900 215 Q HN 0.506 nan 8.270 nan 0.000 0.436 216 V N 1.552 121.375 119.914 -0.152 0.000 2.407 216 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 216 V C 2.316 178.308 176.094 -0.171 0.000 1.055 216 V CA 1.875 64.060 62.300 -0.191 0.000 1.049 216 V CB -0.276 31.285 31.823 -0.436 0.000 0.662 216 V HN 0.292 nan 8.190 nan 0.000 0.455 217 K N -0.355 119.942 120.400 -0.173 0.000 2.097 217 K HA -0.248 4.072 4.320 -0.000 0.000 0.205 217 K C 2.083 178.574 176.600 -0.182 0.000 1.050 217 K CA 1.908 58.130 56.287 -0.108 0.000 0.938 217 K CB -0.125 32.335 32.500 -0.067 0.000 0.718 217 K HN 0.521 nan 8.250 nan 0.000 0.442 218 E N 0.468 120.568 120.200 -0.166 0.000 2.038 218 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 218 E C 1.798 178.297 176.600 -0.169 0.000 1.000 218 E CA 1.803 58.093 56.400 -0.182 0.000 0.803 218 E CB -0.200 29.423 29.700 -0.128 0.000 0.750 218 E HN 0.138 nan 8.360 nan 0.000 0.448 219 V N 0.776 120.628 119.914 -0.103 0.000 2.343 219 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 219 V C 2.514 178.591 176.094 -0.028 0.000 1.051 219 V CA 1.769 64.039 62.300 -0.051 0.000 1.036 219 V CB -0.558 31.263 31.823 -0.004 0.000 0.654 219 V HN 0.305 nan 8.190 nan 0.000 0.451 220 L N 0.957 122.176 121.223 -0.006 0.000 2.046 220 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 220 L C 2.764 179.665 176.870 0.052 0.000 1.077 220 L CA 1.911 56.808 54.840 0.095 0.000 0.747 220 L CB -0.856 41.320 42.059 0.194 0.000 0.896 220 L HN 0.570 nan 8.230 nan 0.000 0.432 221 S N -0.378 115.168 115.700 -0.255 0.000 2.419 221 S HA -0.212 4.258 4.470 -0.000 0.000 0.235 221 S C 1.710 176.045 174.600 -0.442 0.000 1.019 221 S CA 1.051 58.750 58.200 -0.834 0.000 0.982 221 S CB -0.364 61.924 63.200 -1.520 0.000 0.789 221 S HN 0.424 nan 8.310 nan 0.000 0.490 222 K N 0.506 120.777 120.400 -0.214 0.000 2.444 222 K HA 0.322 4.642 4.320 -0.000 0.000 0.193 222 K C -0.168 176.429 176.600 -0.006 0.000 1.024 222 K CA -0.017 56.206 56.287 -0.106 0.000 1.077 222 K CB -0.060 32.387 32.500 -0.088 0.000 0.833 222 K HN 0.414 nan 8.250 nan 0.000 0.517 223 L N 1.376 122.630 121.223 0.052 0.000 2.322 223 L HA 0.176 4.516 4.340 -0.000 0.000 0.279 223 L C 0.694 177.644 176.870 0.133 0.000 1.036 223 L CA -0.728 54.168 54.840 0.093 0.000 0.807 223 L CB 1.569 43.700 42.059 0.120 0.000 1.226 223 L HN 0.050 nan 8.230 nan 0.000 0.433 224 S N 0.413 116.175 115.700 0.103 0.000 2.600 224 S HA 0.070 4.540 4.470 -0.000 0.000 0.265 224 S C 1.029 175.704 174.600 0.125 0.000 1.325 224 S CA -0.335 57.931 58.200 0.111 0.000 1.002 224 S CB 1.172 64.416 63.200 0.074 0.000 0.921 224 S HN 0.659 nan 8.310 nan 0.000 0.554 225 T N 0.630 115.258 114.554 0.123 0.000 2.881 225 T HA -0.054 4.296 4.350 -0.000 0.000 0.270 225 T C 0.505 175.266 174.700 0.102 0.000 1.068 225 T CA 1.162 63.333 62.100 0.119 0.000 1.131 225 T CB -0.509 68.421 68.868 0.104 0.000 0.871 225 T HN 0.506 nan 8.240 nan 0.000 0.479 226 L N 2.626 123.899 121.223 0.084 0.000 2.387 226 L HA 0.442 4.782 4.340 -0.000 0.000 0.259 226 L C -0.570 176.325 176.870 0.042 0.000 1.050 226 L CA -0.622 54.260 54.840 0.069 0.000 0.922 226 L CB 0.481 42.581 42.059 0.069 0.000 1.280 226 L HN -0.176 nan 8.230 nan 0.000 0.449 227 V N 3.884 123.815 119.914 0.028 0.000 2.599 227 V HA 0.074 4.194 4.120 -0.000 0.000 0.300 227 V C 0.357 176.426 176.094 -0.043 0.000 1.034 227 V CA 0.084 62.372 62.300 -0.020 0.000 1.115 227 V CB 0.345 32.125 31.823 -0.072 0.000 0.934 227 V HN 0.682 nan 8.190 nan 0.000 0.485 228 E N 2.936 123.107 120.200 -0.047 0.000 2.182 228 E HA 0.451 4.801 4.350 -0.000 0.000 0.258 228 E C -0.712 175.853 176.600 -0.058 0.000 0.879 228 E CA -0.456 55.920 56.400 -0.041 0.000 0.754 228 E CB 1.759 31.450 29.700 -0.016 0.000 1.162 228 E HN 0.694 nan 8.360 nan 0.000 0.419 229 T N 1.618 116.132 114.554 -0.066 0.000 2.895 229 T HA 0.391 4.741 4.350 -0.000 0.000 0.283 229 T C -0.182 174.511 174.700 -0.011 0.000 1.014 229 T CA -0.551 61.520 62.100 -0.048 0.000 1.037 229 T CB 1.616 70.448 68.868 -0.060 0.000 1.006 229 T HN 0.182 nan 8.240 nan 0.000 0.468 230 T N 3.172 117.730 114.554 0.008 0.000 2.809 230 T HA 0.423 4.773 4.350 -0.000 0.000 0.296 230 T C -0.735 173.982 174.700 0.029 0.000 1.015 230 T CA -0.503 61.605 62.100 0.014 0.000 0.954 230 T CB 0.417 69.293 68.868 0.013 0.000 0.950 230 T HN 0.197 nan 8.240 nan 0.000 0.450 231 L N 4.740 125.978 121.223 0.024 0.000 2.260 231 L HA 0.455 4.795 4.340 -0.000 0.000 0.289 231 L C 0.163 177.043 176.870 0.017 0.000 1.057 231 L CA -0.503 54.352 54.840 0.026 0.000 0.811 231 L CB 0.372 42.441 42.059 0.016 0.000 1.184 231 L HN 0.414 nan 8.230 nan 0.000 0.429 232 K N 2.321 122.732 120.400 0.019 0.000 2.344 232 K HA -0.046 4.274 4.320 -0.000 0.000 0.260 232 K C 1.104 177.705 176.600 0.002 0.000 0.988 232 K CA 0.169 56.462 56.287 0.012 0.000 0.909 232 K CB 0.261 32.769 32.500 0.012 0.000 0.968 232 K HN 0.508 nan 8.250 nan 0.000 0.505 233 E N 0.538 120.739 120.200 0.001 0.000 2.086 233 E HA -0.177 4.173 4.350 -0.000 0.000 0.205 233 E C 0.167 176.761 176.600 -0.010 0.000 1.027 233 E CA 2.005 58.404 56.400 -0.003 0.000 0.830 233 E CB -0.149 29.549 29.700 -0.002 0.000 0.751 233 E HN 0.785 nan 8.360 nan 0.000 0.456 234 T N -1.691 112.855 114.554 -0.013 0.000 2.936 234 T HA 0.613 4.963 4.350 -0.000 0.000 0.282 234 T C -0.773 173.910 174.700 -0.029 0.000 1.003 234 T CA -0.764 61.322 62.100 -0.023 0.000 1.005 234 T CB 1.514 70.368 68.868 -0.023 0.000 1.097 234 T HN 0.029 nan 8.240 nan 0.000 0.532 235 E N -0.052 120.119 120.200 -0.048 0.000 7.521 235 E HA -0.033 4.317 4.350 -0.000 0.000 0.315 235 E C -0.786 175.769 176.600 -0.075 0.000 0.734 235 E CA -0.263 56.100 56.400 -0.061 0.000 1.401 235 E CB -1.001 28.677 29.700 -0.035 0.000 0.919 235 E HN 1.040 nan 8.360 nan 0.000 0.262 236 K N 2.295 122.619 120.400 -0.127 0.000 2.240 236 K HA 0.837 5.157 4.320 -0.000 0.000 0.237 236 K C 0.185 176.700 176.600 -0.143 0.000 1.027 236 K CA -0.903 55.285 56.287 -0.166 0.000 0.937 236 K CB 1.966 34.271 32.500 -0.325 0.000 1.171 236 K HN 0.488 nan 8.250 nan 0.000 0.479 237 I N -0.042 120.447 120.570 -0.136 0.000 2.827 237 I HA 0.214 4.384 4.170 -0.000 0.000 0.298 237 I C -1.574 174.477 176.117 -0.110 0.000 1.235 237 I CA -0.510 60.723 61.300 -0.111 0.000 1.021 237 I CB 2.841 40.832 38.000 -0.015 0.000 1.259 237 I HN 0.767 nan 8.210 nan 0.000 0.427 238 T N 5.690 120.121 114.554 -0.205 0.000 2.779 238 T HA 0.485 4.835 4.350 -0.000 0.000 0.280 238 T C -0.671 173.962 174.700 -0.111 0.000 0.987 238 T CA -0.378 61.633 62.100 -0.148 0.000 0.966 238 T CB 1.551 70.133 68.868 -0.477 0.000 0.933 238 T HN 0.250 nan 8.240 nan 0.000 0.442 239 V N 3.114 123.022 119.914 -0.009 0.000 2.394 239 V HA 0.419 4.539 4.120 -0.000 0.000 0.282 239 V C 0.146 176.215 176.094 -0.041 0.000 1.031 239 V CA -0.764 61.519 62.300 -0.027 0.000 0.881 239 V CB 0.944 32.787 31.823 0.033 0.000 0.982 239 V HN 1.015 nan 8.190 nan 0.000 0.451 240 C N 3.490 122.658 119.300 -0.219 0.000 2.562 240 C HA 0.923 5.383 4.460 -0.000 0.000 0.332 240 C C 1.185 176.124 174.990 -0.086 0.000 1.201 240 C CA -0.099 58.785 59.018 -0.224 0.000 1.803 240 C CB 1.484 28.791 27.740 -0.722 0.000 2.328 240 C HN 1.066 nan 8.230 nan 0.000 0.500 241 G N 0.397 109.190 108.800 -0.011 0.000 3.019 241 G HA2 0.434 4.394 3.960 -0.000 0.000 0.152 241 G HA3 0.434 4.394 3.960 -0.000 0.000 0.152 241 G C -1.048 173.795 174.900 -0.095 0.000 1.320 241 G CA -0.254 44.843 45.100 -0.005 0.000 1.013 241 G HN 0.729 nan 8.290 nan 0.000 0.593 242 D N -0.076 120.164 120.400 -0.266 0.000 2.525 242 D HA 0.323 4.963 4.640 -0.000 0.000 0.235 242 D C 1.019 177.067 176.300 -0.420 0.000 1.137 242 D CA 0.660 54.377 54.000 -0.472 0.000 0.868 242 D CB 1.281 41.667 40.800 -0.690 0.000 1.180 242 D HN 0.235 nan 8.370 nan 0.000 0.465 243 T N -0.534 113.840 114.554 -0.301 0.000 3.019 243 T HA -0.030 4.320 4.350 -0.000 0.000 0.247 243 T C 0.107 174.799 174.700 -0.013 0.000 0.992 243 T CA -0.231 61.819 62.100 -0.084 0.000 1.036 243 T CB -0.011 68.897 68.868 0.067 0.000 1.063 243 T HN 0.473 nan 8.240 nan 0.000 0.476 244 H N 1.508 120.545 119.070 -0.055 0.000 2.506 244 H HA -0.158 4.398 4.556 -0.000 0.000 0.323 244 H C 1.489 176.846 175.328 0.048 0.000 1.076 244 H CA 0.860 56.889 56.048 -0.030 0.000 1.108 244 H CB -1.764 28.021 29.762 0.038 0.000 1.569 244 H HN 0.756 nan 8.280 nan 0.000 0.399 245 G N 1.166 110.060 108.800 0.157 0.000 2.269 245 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.277 245 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.277 245 G C 0.644 175.739 174.900 0.324 0.000 1.008 245 G CA 0.882 46.113 45.100 0.218 0.000 0.774 245 G HN 0.623 nan 8.290 nan 0.000 0.511 246 Q N -0.845 119.096 119.800 0.234 0.000 3.170 246 Q HA 0.469 4.809 4.340 -0.000 0.000 0.346 246 Q C 1.494 177.572 176.000 0.131 0.000 1.333 246 Q CA -0.627 55.297 55.803 0.203 0.000 0.958 246 Q CB -0.406 28.408 28.738 0.128 0.000 1.600 246 Q HN 0.513 nan 8.270 nan 0.000 0.482 247 F N 0.155 120.099 119.950 -0.010 0.000 2.063 247 F HA -0.366 4.161 4.527 -0.000 0.000 0.297 247 F C 0.764 176.365 175.800 -0.332 0.000 1.099 247 F CA 1.932 59.803 58.000 -0.215 0.000 1.220 247 F CB -0.043 38.740 39.000 -0.362 0.000 0.972 247 F HN 0.448 nan 8.300 nan 0.000 0.487 248 Y N 0.029 120.185 120.300 -0.241 0.000 2.680 248 Y HA -0.126 4.424 4.550 -0.000 0.000 0.303 248 Y C 1.956 177.740 175.900 -0.193 0.000 1.166 248 Y CA 1.057 59.007 58.100 -0.250 0.000 1.344 248 Y CB -0.610 37.785 38.460 -0.109 0.000 1.002 248 Y HN 0.186 nan 8.280 nan 0.000 0.537 249 D N -1.417 118.930 120.400 -0.088 0.000 2.423 249 D HA -0.016 4.624 4.640 -0.000 0.000 0.212 249 D C 1.955 178.158 176.300 -0.162 0.000 1.060 249 D CA 0.206 54.207 54.000 0.001 0.000 0.872 249 D CB 0.121 41.002 40.800 0.135 0.000 1.012 249 D HN 0.279 nan 8.370 nan 0.000 0.503 250 L N 1.168 122.194 121.223 -0.329 0.000 2.056 250 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 250 L C 2.073 178.526 176.870 -0.694 0.000 1.078 250 L CA 1.396 55.927 54.840 -0.515 0.000 0.749 250 L CB -0.590 41.163 42.059 -0.509 0.000 0.901 250 L HN -0.054 nan 8.230 nan 0.000 0.433 251 L N -0.320 120.533 121.223 -0.615 0.000 2.131 251 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 251 L C 2.261 178.992 176.870 -0.232 0.000 1.092 251 L CA 1.390 55.997 54.840 -0.387 0.000 0.759 251 L CB -0.725 41.081 42.059 -0.423 0.000 0.903 251 L HN 0.417 nan 8.230 nan 0.000 0.435 252 N N 0.652 119.218 118.700 -0.223 0.000 2.309 252 N HA -0.136 4.604 4.740 -0.000 0.000 0.182 252 N C 1.698 177.043 175.510 -0.275 0.000 1.018 252 N CA 1.117 54.081 53.050 -0.143 0.000 0.876 252 N CB -0.007 38.464 38.487 -0.025 0.000 0.972 252 N HN 0.284 nan 8.380 nan 0.000 0.434 253 I N -0.850 119.437 120.570 -0.473 0.000 2.277 253 I HA -0.170 4.000 4.170 -0.000 0.000 0.243 253 I C 1.185 177.096 176.117 -0.343 0.000 1.094 253 I CA 0.596 61.517 61.300 -0.632 0.000 1.393 253 I CB -0.258 37.279 38.000 -0.773 0.000 1.078 253 I HN 0.016 nan 8.210 nan 0.000 0.417 254 F N 1.427 121.217 119.950 -0.267 0.000 2.269 254 F HA -0.133 4.393 4.527 -0.000 0.000 0.301 254 F C 2.400 178.125 175.800 -0.125 0.000 1.082 254 F CA 1.015 58.896 58.000 -0.198 0.000 1.360 254 F CB -0.790 38.079 39.000 -0.218 0.000 1.041 254 F HN 0.154 nan 8.300 nan 0.000 0.512 255 E N -0.520 119.712 120.200 0.054 0.000 2.102 255 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 255 E C 2.031 178.634 176.600 0.005 0.000 0.971 255 E CA 0.437 56.855 56.400 0.029 0.000 0.821 255 E CB -0.331 29.379 29.700 0.017 0.000 0.777 255 E HN 0.214 nan 8.360 nan 0.000 0.460 256 L N 0.863 122.064 121.223 -0.036 0.000 2.376 256 L HA -0.017 4.323 4.340 -0.000 0.000 0.219 256 L C 1.220 178.072 176.870 -0.031 0.000 1.133 256 L CA 1.209 56.037 54.840 -0.019 0.000 0.816 256 L CB 0.254 42.301 42.059 -0.021 0.000 0.933 256 L HN -0.001 nan 8.230 nan 0.000 0.449 257 N N -0.509 118.139 118.700 -0.086 0.000 2.143 257 N HA 0.274 5.013 4.740 -0.000 0.000 0.229 257 N C -0.136 175.375 175.510 0.003 0.000 1.294 257 N CA 0.621 53.606 53.050 -0.108 0.000 0.883 257 N CB 0.893 39.109 38.487 -0.452 0.000 1.148 257 N HN 0.196 nan 8.380 nan 0.000 0.511 258 G N 0.831 109.658 108.800 0.045 0.000 2.722 258 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 258 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 258 G C -0.616 174.337 174.900 0.088 0.000 1.282 258 G CA -0.432 44.695 45.100 0.045 0.000 0.817 258 G HN 0.212 nan 8.290 nan 0.000 0.605 259 L N 2.568 123.763 121.223 -0.047 0.000 2.483 259 L HA 0.263 4.603 4.340 -0.000 0.000 0.275 259 L C -1.430 175.288 176.870 -0.252 0.000 1.220 259 L CA -1.377 53.288 54.840 -0.291 0.000 0.833 259 L CB 0.401 42.335 42.059 -0.208 0.000 1.102 259 L HN 0.376 nan 8.230 nan 0.000 0.490 260 P HA 0.136 nan 4.420 nan 0.000 0.272 260 P C -0.906 176.093 177.300 -0.503 0.000 1.223 260 P CA -0.055 62.890 63.100 -0.258 0.000 0.784 260 P CB 1.135 32.519 31.700 -0.527 0.000 0.923 261 S N -0.490 114.833 115.700 -0.629 0.000 2.663 261 S HA 0.171 4.641 4.470 -0.000 0.000 0.264 261 S C 0.505 174.701 174.600 -0.673 0.000 1.112 261 S CA -0.817 56.705 58.200 -1.130 0.000 0.823 261 S CB 0.402 63.257 63.200 -0.576 0.000 1.111 261 S HN 0.355 nan 8.310 nan 0.000 0.476 262 E N 0.441 120.274 120.200 -0.612 0.000 2.268 262 E HA -0.024 4.326 4.350 -0.000 0.000 0.195 262 E C 0.920 177.172 176.600 -0.581 0.000 0.995 262 E CA 1.558 57.466 56.400 -0.819 0.000 0.836 262 E CB -0.355 28.981 29.700 -0.607 0.000 0.763 262 E HN 0.710 nan 8.360 nan 0.000 0.491 263 T N 0.067 114.413 114.554 -0.346 0.000 3.065 263 T HA 0.003 4.353 4.350 -0.000 0.000 0.252 263 T C 0.692 175.271 174.700 -0.201 0.000 1.099 263 T CA 0.261 62.226 62.100 -0.226 0.000 1.063 263 T CB 0.042 68.813 68.868 -0.161 0.000 0.948 263 T HN -0.044 nan 8.240 nan 0.000 0.506 264 N N 2.030 120.594 118.700 -0.227 0.000 2.733 264 N HA 0.245 4.985 4.740 -0.000 0.000 0.271 264 N C -3.037 172.349 175.510 -0.208 0.000 1.720 264 N CA -1.912 51.008 53.050 -0.218 0.000 0.803 264 N CB 1.242 39.619 38.487 -0.184 0.000 1.208 264 N HN 0.027 nan 8.380 nan 0.000 0.498 265 P HA 0.122 nan 4.420 nan 0.000 0.271 265 P C -0.960 176.236 177.300 -0.174 0.000 1.233 265 P CA 0.162 63.235 63.100 -0.046 0.000 0.789 265 P CB 1.068 32.798 31.700 0.051 0.000 0.951 266 Y N -0.149 120.107 120.300 -0.075 0.000 2.638 266 Y HA 0.686 5.236 4.550 -0.000 0.000 0.339 266 Y C 0.135 175.866 175.900 -0.282 0.000 1.084 266 Y CA -0.816 57.180 58.100 -0.173 0.000 1.068 266 Y CB 2.183 40.595 38.460 -0.080 0.000 1.294 266 Y HN 0.225 nan 8.280 nan 0.000 0.480 267 I N 1.766 122.305 120.570 -0.051 0.000 2.675 267 I HA 0.309 4.479 4.170 -0.000 0.000 0.284 267 I C -2.220 173.870 176.117 -0.045 0.000 1.285 267 I CA -0.313 61.003 61.300 0.027 0.000 1.079 267 I CB 0.476 38.557 38.000 0.136 0.000 1.318 267 I HN 0.385 nan 8.210 nan 0.000 0.439 268 F N 5.972 125.916 119.950 -0.009 0.000 2.371 268 F HA 0.346 4.873 4.527 -0.000 0.000 0.363 268 F C 1.164 177.070 175.800 0.178 0.000 1.122 268 F CA -0.569 57.494 58.000 0.106 0.000 1.129 268 F CB 0.618 39.712 39.000 0.156 0.000 1.173 268 F HN 0.465 nan 8.300 nan 0.000 0.489 269 N N 3.218 122.026 118.700 0.181 0.000 3.105 269 N HA 0.214 4.954 4.740 -0.000 0.000 0.309 269 N C 0.587 176.109 175.510 0.021 0.000 1.291 269 N CA 0.862 53.987 53.050 0.124 0.000 1.153 269 N CB -0.600 37.949 38.487 0.104 0.000 1.447 269 N HN 0.883 nan 8.380 nan 0.000 0.555 270 G N 0.845 109.551 108.800 -0.157 0.000 2.796 270 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.226 270 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.226 270 G C -0.506 173.685 174.900 -1.181 0.000 1.381 270 G CA -0.222 44.347 45.100 -0.885 0.000 0.867 270 G HN 0.524 nan 8.290 nan 0.000 0.552 271 D N -1.645 117.904 120.400 -1.419 0.000 2.746 271 D HA -0.151 4.489 4.640 -0.000 0.000 0.241 271 D C 0.960 176.691 176.300 -0.948 0.000 1.140 271 D CA 1.676 55.033 54.000 -1.072 0.000 0.707 271 D CB -1.331 38.956 40.800 -0.854 0.000 1.034 271 D HN 0.714 nan 8.370 nan 0.000 0.423 272 F N -1.404 118.287 119.950 -0.432 0.000 2.664 272 F HA 0.130 4.657 4.527 -0.000 0.000 0.296 272 F C 1.662 177.279 175.800 -0.304 0.000 1.125 272 F CA -0.123 57.671 58.000 -0.344 0.000 1.444 272 F CB -0.025 38.765 39.000 -0.349 0.000 1.114 272 F HN 0.114 nan 8.300 nan 0.000 0.576 273 V N -3.410 116.369 119.914 -0.224 0.000 3.204 273 V HA 0.606 4.726 4.120 -0.000 0.000 0.316 273 V C -0.750 175.375 176.094 0.051 0.000 1.160 273 V CA -1.287 60.923 62.300 -0.151 0.000 1.044 273 V CB 1.548 33.068 31.823 -0.506 0.000 1.136 273 V HN 0.162 nan 8.190 nan 0.000 0.455 274 D N -0.026 120.464 120.400 0.149 0.000 10.746 274 D HA -0.117 4.523 4.640 -0.000 0.000 0.347 274 D C 0.878 177.226 176.300 0.080 0.000 3.135 274 D CA 0.695 54.817 54.000 0.204 0.000 2.657 274 D CB -0.158 40.794 40.800 0.254 0.000 1.219 274 D HN 0.998 nan 8.370 nan 0.000 0.943 275 R N -1.573 118.964 120.500 0.061 0.000 1.706 275 R HA -0.232 4.108 4.340 -0.000 0.000 0.091 275 R C 1.054 177.350 176.300 -0.007 0.000 0.932 275 R CA 2.304 58.366 56.100 -0.064 0.000 1.944 275 R CB -1.863 28.196 30.300 -0.402 0.000 0.506 275 R HN 0.668 nan 8.270 nan 0.000 0.707 276 G N 0.043 108.880 108.800 0.061 0.000 2.467 276 G HA2 0.329 4.289 3.960 -0.000 0.000 0.257 276 G HA3 0.329 4.289 3.960 -0.000 0.000 0.257 276 G C 0.342 175.303 174.900 0.101 0.000 1.227 276 G CA 0.039 45.215 45.100 0.127 0.000 0.835 276 G HN 0.195 nan 8.290 nan 0.000 0.556 277 S N 0.615 116.332 115.700 0.029 0.000 2.685 277 S HA 0.220 4.690 4.470 -0.000 0.000 0.240 277 S C -0.317 173.936 174.600 -0.577 0.000 0.967 277 S CA -0.150 57.923 58.200 -0.212 0.000 1.009 277 S CB -0.309 62.729 63.200 -0.270 0.000 0.776 277 S HN 0.522 nan 8.310 nan 0.000 0.467 278 F N -0.406 119.609 119.950 0.107 0.000 2.697 278 F HA 0.267 4.794 4.527 -0.000 0.000 0.367 278 F C 1.417 177.211 175.800 -0.009 0.000 1.300 278 F CA -0.413 57.612 58.000 0.042 0.000 1.121 278 F CB -0.201 38.886 39.000 0.145 0.000 1.188 278 F HN -0.046 nan 8.300 nan 0.000 0.511 279 S N -0.077 115.702 115.700 0.131 0.000 2.399 279 S HA -0.132 4.338 4.470 -0.000 0.000 0.231 279 S C 2.198 176.850 174.600 0.087 0.000 1.022 279 S CA 1.342 59.607 58.200 0.108 0.000 0.983 279 S CB -0.107 63.187 63.200 0.158 0.000 0.803 279 S HN 0.288 nan 8.310 nan 0.000 0.480 280 V N 1.609 121.579 119.914 0.094 0.000 2.427 280 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 280 V C 2.327 178.357 176.094 -0.106 0.000 1.051 280 V CA 1.667 64.033 62.300 0.109 0.000 1.048 280 V CB -0.702 31.180 31.823 0.097 0.000 0.666 280 V HN 0.345 nan 8.190 nan 0.000 0.456 281 E N 0.129 120.094 120.200 -0.391 0.000 2.028 281 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 281 E C 2.203 178.596 176.600 -0.344 0.000 0.988 281 E CA 1.215 57.018 56.400 -0.996 0.000 0.799 281 E CB -0.695 28.110 29.700 -1.493 0.000 0.755 281 E HN 0.348 nan 8.360 nan 0.000 0.447 282 V N 0.995 120.901 119.914 -0.014 0.000 2.231 282 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 282 V C 2.255 178.337 176.094 -0.019 0.000 1.054 282 V CA 1.819 64.216 62.300 0.161 0.000 1.015 282 V CB -0.462 31.437 31.823 0.126 0.000 0.638 282 V HN 0.248 nan 8.190 nan 0.000 0.444 283 I N -0.680 119.823 120.570 -0.113 0.000 2.226 283 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 283 I C 2.055 178.046 176.117 -0.210 0.000 1.100 283 I CA 1.683 62.794 61.300 -0.315 0.000 1.374 283 I CB -0.288 37.531 38.000 -0.302 0.000 1.057 283 I HN 0.182 nan 8.210 nan 0.000 0.413 284 L N -0.724 120.572 121.223 0.122 0.000 2.156 284 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 284 L C 2.315 179.343 176.870 0.263 0.000 1.095 284 L CA 1.453 56.488 54.840 0.324 0.000 0.770 284 L CB -0.860 41.468 42.059 0.449 0.000 0.914 284 L HN 0.195 nan 8.230 nan 0.000 0.439 285 T N 0.246 114.952 114.554 0.253 0.000 2.777 285 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 285 T C 1.957 176.772 174.700 0.191 0.000 1.040 285 T CA 1.121 63.382 62.100 0.267 0.000 1.141 285 T CB -0.133 69.020 68.868 0.476 0.000 0.868 285 T HN 0.181 nan 8.240 nan 0.000 0.444 286 L N -0.438 120.818 121.223 0.053 0.000 2.027 286 L HA 0.045 4.385 4.340 -0.000 0.000 0.206 286 L C 2.351 179.294 176.870 0.121 0.000 1.074 286 L CA 1.433 56.269 54.840 -0.006 0.000 0.745 286 L CB -0.615 41.196 42.059 -0.412 0.000 0.898 286 L HN 0.272 nan 8.230 nan 0.000 0.433 287 F N 0.172 120.162 119.950 0.066 0.000 2.134 287 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 287 F C 2.561 178.385 175.800 0.041 0.000 1.097 287 F CA 0.542 58.597 58.000 0.091 0.000 1.264 287 F CB -0.662 38.422 39.000 0.138 0.000 1.001 287 F HN 0.137 nan 8.300 nan 0.000 0.479 288 G N 0.206 109.124 108.800 0.197 0.000 2.514 288 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 288 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 288 G C 1.417 176.211 174.900 -0.177 0.000 1.198 288 G CA 0.909 46.008 45.100 -0.003 0.000 0.780 288 G HN 0.301 nan 8.290 nan 0.000 0.565 289 F N 0.904 120.696 119.950 -0.263 0.000 2.365 289 F HA 0.069 4.596 4.527 -0.000 0.000 0.300 289 F C 2.549 178.126 175.800 -0.372 0.000 1.090 289 F CA 1.199 58.883 58.000 -0.527 0.000 1.408 289 F CB 0.106 38.361 39.000 -1.241 0.000 1.060 289 F HN 0.070 nan 8.300 nan 0.000 0.534 290 K N 1.159 121.598 120.400 0.065 0.000 2.097 290 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 290 K C 1.712 178.417 176.600 0.175 0.000 1.049 290 K CA 1.511 57.983 56.287 0.309 0.000 0.933 290 K CB -0.570 32.177 32.500 0.411 0.000 0.717 290 K HN 0.282 nan 8.250 nan 0.000 0.442 291 L N -0.130 121.136 121.223 0.071 0.000 2.179 291 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 291 L C 2.152 178.975 176.870 -0.077 0.000 1.096 291 L CA 0.352 55.194 54.840 0.002 0.000 0.779 291 L CB -0.317 41.728 42.059 -0.022 0.000 0.922 291 L HN 0.170 nan 8.230 nan 0.000 0.443 292 L N -0.975 120.136 121.223 -0.187 0.000 2.109 292 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 292 L C 0.108 176.650 176.870 -0.546 0.000 1.086 292 L CA 1.655 56.221 54.840 -0.456 0.000 0.760 292 L CB -0.010 41.623 42.059 -0.711 0.000 0.910 292 L HN 0.136 nan 8.230 nan 0.000 0.437 293 Y N -0.657 119.720 120.300 0.127 0.000 2.490 293 Y HA 0.367 4.916 4.550 -0.000 0.000 0.346 293 Y C -1.776 174.258 175.900 0.223 0.000 1.023 293 Y CA -2.385 55.837 58.100 0.202 0.000 1.142 293 Y CB -0.076 38.535 38.460 0.252 0.000 1.126 293 Y HN 0.051 nan 8.280 nan 0.000 0.647 294 P HA -0.081 nan 4.420 nan 0.000 0.236 294 P C -0.156 177.272 177.300 0.214 0.000 1.172 294 P CA 1.324 64.560 63.100 0.227 0.000 0.759 294 P CB 0.443 32.228 31.700 0.141 0.000 0.843 295 D N -2.573 117.915 120.400 0.146 0.000 2.500 295 D HA 0.045 4.685 4.640 -0.000 0.000 0.217 295 D C 1.041 177.186 176.300 -0.260 0.000 1.159 295 D CA 0.165 54.153 54.000 -0.021 0.000 0.828 295 D CB 0.108 40.794 40.800 -0.190 0.000 1.039 295 D HN 0.282 nan 8.370 nan 0.000 0.512 296 H N -1.215 117.949 119.070 0.157 0.000 3.078 296 H HA 0.240 4.796 4.556 -0.000 0.000 0.263 296 H C -0.776 174.478 175.328 -0.124 0.000 1.177 296 H CA -0.132 55.917 56.048 0.001 0.000 1.128 296 H CB 0.970 30.769 29.762 0.062 0.000 1.623 296 H HN 0.029 nan 8.280 nan 0.000 0.592 297 F N 3.030 122.830 119.950 -0.250 0.000 2.553 297 F HA 0.329 4.856 4.527 -0.000 0.000 0.335 297 F C -0.801 174.912 175.800 -0.146 0.000 1.148 297 F CA -0.711 57.231 58.000 -0.096 0.000 0.963 297 F CB 0.846 39.966 39.000 0.199 0.000 1.217 297 F HN -0.012 nan 8.300 nan 0.000 0.441 298 H N 6.556 125.634 119.070 0.013 0.000 2.524 298 H HA 0.602 5.158 4.556 -0.000 0.000 0.353 298 H C -0.944 174.442 175.328 0.098 0.000 1.136 298 H CA -0.937 55.171 56.048 0.100 0.000 1.193 298 H CB 2.292 32.111 29.762 0.095 0.000 1.558 298 H HN 0.544 nan 8.280 nan 0.000 0.515 299 L N 3.598 125.012 121.223 0.319 0.000 2.356 299 L HA 0.429 4.769 4.340 -0.000 0.000 0.277 299 L C -0.371 176.723 176.870 0.373 0.000 0.996 299 L CA -0.429 54.611 54.840 0.333 0.000 0.822 299 L CB 1.795 43.989 42.059 0.225 0.000 1.256 299 L HN 0.240 nan 8.230 nan 0.000 0.413 300 L N 2.585 124.036 121.223 0.380 0.000 2.330 300 L HA 0.593 4.933 4.340 -0.000 0.000 0.271 300 L C 0.063 177.028 176.870 0.160 0.000 1.013 300 L CA -0.770 54.210 54.840 0.233 0.000 0.816 300 L CB 2.149 44.299 42.059 0.151 0.000 1.287 300 L HN 0.590 nan 8.230 nan 0.000 0.435 301 R N 0.216 120.756 120.500 0.067 0.000 2.441 301 R HA 0.530 4.870 4.340 -0.000 0.000 0.284 301 R C -0.220 175.923 176.300 -0.261 0.000 1.070 301 R CA -0.103 55.946 56.100 -0.084 0.000 1.047 301 R CB 1.234 31.532 30.300 -0.004 0.000 1.016 301 R HN 0.829 nan 8.270 nan 0.000 0.477 302 G N 1.204 109.683 108.800 -0.535 0.000 2.685 302 G HA2 0.058 4.018 3.960 -0.000 0.000 0.298 302 G HA3 0.058 4.018 3.960 -0.000 0.000 0.298 302 G C 0.348 174.930 174.900 -0.531 0.000 1.277 302 G CA -0.724 43.872 45.100 -0.839 0.000 0.986 302 G HN 0.803 nan 8.290 nan 0.000 0.487 303 N N -0.701 117.702 118.700 -0.495 0.000 2.348 303 N HA -0.168 4.572 4.740 -0.000 0.000 0.185 303 N C 0.900 176.224 175.510 -0.311 0.000 1.019 303 N CA 1.175 53.939 53.050 -0.478 0.000 0.880 303 N CB -0.242 37.480 38.487 -1.275 0.000 0.965 303 N HN 0.596 nan 8.380 nan 0.000 0.437 304 H N -0.184 118.712 119.070 -0.291 0.000 2.539 304 H HA 0.167 4.723 4.556 -0.000 0.000 0.267 304 H C 0.158 175.377 175.328 -0.183 0.000 0.982 304 H CA 0.192 56.162 56.048 -0.130 0.000 1.146 304 H CB 0.546 30.247 29.762 -0.102 0.000 1.382 304 H HN 0.255 nan 8.280 nan 0.000 0.577 305 E N 0.870 120.905 120.200 -0.274 0.000 2.320 305 E HA 0.132 4.482 4.350 -0.000 0.000 0.234 305 E C -0.417 176.179 176.600 -0.006 0.000 1.290 305 E CA -0.017 56.085 56.400 -0.496 0.000 1.545 305 E CB 0.357 29.598 29.700 -0.765 0.000 1.379 305 E HN 0.086 nan 8.360 nan 0.000 0.437 306 T N -0.455 114.198 114.554 0.164 0.000 2.906 306 T HA 0.140 4.490 4.350 -0.000 0.000 0.295 306 T C 0.292 175.199 174.700 0.345 0.000 1.061 306 T CA -0.812 61.439 62.100 0.251 0.000 1.000 306 T CB 1.642 70.639 68.868 0.215 0.000 1.103 306 T HN -0.085 nan 8.240 nan 0.000 0.486 307 D N 1.625 122.219 120.400 0.323 0.000 2.117 307 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 307 D C 1.702 178.192 176.300 0.316 0.000 0.987 307 D CA 1.330 55.547 54.000 0.361 0.000 0.829 307 D CB -0.218 40.748 40.800 0.276 0.000 0.961 307 D HN 0.463 nan 8.370 nan 0.000 0.460 308 N N -0.044 118.807 118.700 0.252 0.000 2.137 308 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 308 N C 1.525 177.187 175.510 0.253 0.000 1.017 308 N CA 1.008 54.190 53.050 0.220 0.000 0.859 308 N CB -0.155 38.455 38.487 0.204 0.000 1.002 308 N HN 0.085 nan 8.380 nan 0.000 0.428 309 M N 0.148 119.933 119.600 0.309 0.000 2.394 309 M HA 0.125 4.605 4.480 -0.000 0.000 0.266 309 M C 1.172 177.751 176.300 0.466 0.000 1.098 309 M CA 1.046 56.579 55.300 0.388 0.000 1.149 309 M CB -0.191 32.528 32.600 0.199 0.000 1.369 309 M HN 0.148 nan 8.290 nan 0.000 0.450 310 N N -0.127 118.844 118.700 0.451 0.000 2.223 310 N HA -0.208 4.531 4.740 -0.000 0.000 0.185 310 N C 1.041 176.733 175.510 0.304 0.000 1.016 310 N CA 1.251 54.612 53.050 0.518 0.000 0.863 310 N CB -0.090 38.860 38.487 0.772 0.000 0.983 310 N HN 0.579 nan 8.380 nan 0.000 0.429 311 Q N -0.122 119.802 119.800 0.206 0.000 2.365 311 Q HA 0.117 4.457 4.340 -0.000 0.000 0.203 311 Q C 0.851 176.849 176.000 -0.003 0.000 0.929 311 Q CA 0.407 56.242 55.803 0.052 0.000 0.948 311 Q CB 0.459 29.227 28.738 0.049 0.000 1.043 311 Q HN 0.358 nan 8.270 nan 0.000 0.505 312 I N -1.360 119.191 120.570 -0.032 0.000 4.338 312 I HA 0.046 4.216 4.170 -0.000 0.000 0.315 312 I C 0.502 176.358 176.117 -0.434 0.000 1.262 312 I CA 0.248 61.373 61.300 -0.291 0.000 1.298 312 I CB -0.110 37.591 38.000 -0.499 0.000 1.257 312 I HN 0.112 nan 8.210 nan 0.000 0.444 313 Y N 1.446 121.857 120.300 0.185 0.000 2.485 313 Y HA 0.506 5.056 4.550 -0.000 0.000 0.260 313 Y C 1.802 177.801 175.900 0.166 0.000 1.173 313 Y CA 0.446 58.660 58.100 0.191 0.000 1.252 313 Y CB 0.379 39.016 38.460 0.294 0.000 1.123 313 Y HN 0.301 nan 8.280 nan 0.000 0.524 314 G N -0.706 108.231 108.800 0.228 0.000 2.436 314 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.204 314 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.204 314 G C 1.073 176.062 174.900 0.149 0.000 1.026 314 G CA 0.182 45.396 45.100 0.190 0.000 0.658 314 G HN 0.234 nan 8.290 nan 0.000 0.499 315 F N 2.211 122.210 119.950 0.080 0.000 2.065 315 F HA 0.016 4.543 4.527 -0.000 0.000 0.298 315 F C 2.403 178.196 175.800 -0.012 0.000 1.112 315 F CA 2.755 60.786 58.000 0.052 0.000 1.212 315 F CB -0.330 38.792 39.000 0.204 0.000 0.975 315 F HN 0.426 nan 8.300 nan 0.000 0.476 316 E N -0.385 119.700 120.200 -0.192 0.000 2.038 316 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 316 E C 2.486 178.804 176.600 -0.470 0.000 1.000 316 E CA 1.341 57.244 56.400 -0.828 0.000 0.803 316 E CB -0.870 28.269 29.700 -0.935 0.000 0.750 316 E HN 0.493 nan 8.360 nan 0.000 0.448 317 G N 0.718 109.388 108.800 -0.218 0.000 2.442 317 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.219 317 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.219 317 G C 1.443 176.319 174.900 -0.040 0.000 1.141 317 G CA 0.968 46.031 45.100 -0.061 0.000 0.763 317 G HN 0.408 nan 8.290 nan 0.000 0.554 318 E N -0.257 119.745 120.200 -0.331 0.000 2.076 318 E HA -0.037 4.313 4.350 -0.000 0.000 0.190 318 E C 2.634 178.985 176.600 -0.416 0.000 0.979 318 E CA 0.568 56.471 56.400 -0.828 0.000 0.807 318 E CB 0.036 29.143 29.700 -0.988 0.000 0.761 318 E HN 0.247 nan 8.360 nan 0.000 0.454 319 V N 1.567 121.258 119.914 -0.373 0.000 2.407 319 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 319 V C 2.163 178.255 176.094 -0.003 0.000 1.055 319 V CA 1.816 64.024 62.300 -0.154 0.000 1.049 319 V CB -0.342 31.361 31.823 -0.200 0.000 0.662 319 V HN 0.209 nan 8.190 nan 0.000 0.455 320 K N 0.107 120.467 120.400 -0.066 0.000 2.155 320 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 320 K C 2.272 178.882 176.600 0.016 0.000 1.052 320 K CA 1.259 57.543 56.287 -0.005 0.000 0.948 320 K CB -0.290 32.181 32.500 -0.048 0.000 0.728 320 K HN 0.475 nan 8.250 nan 0.000 0.448 321 A N 1.819 124.655 122.820 0.027 0.000 1.897 321 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 321 A C 1.786 179.366 177.584 -0.006 0.000 1.181 321 A CA 1.324 53.404 52.037 0.071 0.000 0.620 321 A CB -0.118 19.052 19.000 0.283 0.000 0.821 321 A HN 0.146 nan 8.150 nan 0.000 0.443 322 K N -2.524 117.819 120.400 -0.096 0.000 2.243 322 K HA 0.137 4.457 4.320 -0.000 0.000 0.201 322 K C 0.097 176.374 176.600 -0.540 0.000 1.051 322 K CA 0.644 56.738 56.287 -0.322 0.000 0.970 322 K CB 0.045 32.290 32.500 -0.424 0.000 0.755 322 K HN 0.560 nan 8.250 nan 0.000 0.465 323 Y N -0.342 119.963 120.300 0.008 0.000 3.326 323 Y HA 0.138 4.688 4.550 -0.000 0.000 0.269 323 Y C 0.559 176.471 175.900 0.020 0.000 2.118 323 Y CA -1.128 56.976 58.100 0.006 0.000 0.942 323 Y CB 0.125 38.571 38.460 -0.023 0.000 1.585 323 Y HN -0.214 nan 8.280 nan 0.000 0.542 324 T N -1.484 113.225 114.554 0.259 0.000 2.945 324 T HA 0.629 4.979 4.350 -0.000 0.000 0.286 324 T C 0.568 175.355 174.700 0.145 0.000 1.025 324 T CA -0.299 61.899 62.100 0.165 0.000 1.039 324 T CB 1.568 70.540 68.868 0.173 0.000 1.068 324 T HN 0.695 nan 8.240 nan 0.000 0.497 325 A N 0.033 122.919 122.820 0.110 0.000 2.258 325 A HA 0.085 4.405 4.320 -0.000 0.000 0.206 325 A C 1.873 179.554 177.584 0.163 0.000 1.222 325 A CA 0.751 52.856 52.037 0.114 0.000 0.822 325 A CB -0.809 18.231 19.000 0.068 0.000 0.804 325 A HN 0.922 nan 8.150 nan 0.000 0.483 326 Q N -1.815 118.077 119.800 0.154 0.000 2.316 326 Q HA 0.167 4.507 4.340 -0.000 0.000 0.235 326 Q C 1.662 177.742 176.000 0.134 0.000 0.863 326 Q CA 0.437 56.329 55.803 0.148 0.000 0.939 326 Q CB 0.076 28.895 28.738 0.135 0.000 1.108 326 Q HN 0.543 nan 8.270 nan 0.000 0.522 327 M N -0.225 119.430 119.600 0.092 0.000 2.099 327 M HA -0.130 4.350 4.480 -0.000 0.000 0.262 327 M C 1.657 177.890 176.300 -0.111 0.000 1.067 327 M CA 1.565 56.753 55.300 -0.187 0.000 1.124 327 M CB -0.533 31.910 32.600 -0.262 0.000 1.353 327 M HN 0.338 nan 8.290 nan 0.000 0.410 328 Y N 0.850 121.160 120.300 0.016 0.000 2.165 328 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 328 Y C 2.225 178.191 175.900 0.109 0.000 1.155 328 Y CA 2.546 60.716 58.100 0.117 0.000 1.164 328 Y CB -0.621 37.843 38.460 0.006 0.000 0.978 328 Y HN 0.512 nan 8.280 nan 0.000 0.513 329 E N -0.411 119.785 120.200 -0.007 0.000 2.118 329 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 329 E C 2.034 178.568 176.600 -0.110 0.000 0.992 329 E CA 1.325 57.684 56.400 -0.069 0.000 0.804 329 E CB -0.330 29.407 29.700 0.061 0.000 0.741 329 E HN 0.486 nan 8.360 nan 0.000 0.458 330 L N -0.067 121.091 121.223 -0.108 0.000 2.156 330 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 330 L C 1.698 178.456 176.870 -0.187 0.000 1.095 330 L CA 1.306 56.065 54.840 -0.135 0.000 0.770 330 L CB -0.470 41.490 42.059 -0.165 0.000 0.914 330 L HN 0.089 nan 8.230 nan 0.000 0.439 331 F N 0.246 120.033 119.950 -0.272 0.000 2.031 331 F HA -0.213 4.314 4.527 -0.000 0.000 0.295 331 F C 2.972 178.413 175.800 -0.598 0.000 1.133 331 F CA 1.780 59.532 58.000 -0.413 0.000 1.188 331 F CB -1.311 37.491 39.000 -0.330 0.000 0.974 331 F HN 0.296 nan 8.300 nan 0.000 0.473 332 S N -0.613 114.898 115.700 -0.315 0.000 2.465 332 S HA -0.213 4.257 4.470 -0.000 0.000 0.241 332 S C 1.753 176.376 174.600 0.038 0.000 1.000 332 S CA 1.539 59.669 58.200 -0.117 0.000 0.964 332 S CB -0.659 62.442 63.200 -0.166 0.000 0.763 332 S HN 0.564 nan 8.310 nan 0.000 0.512 333 E N 0.380 120.581 120.200 0.003 0.000 2.112 333 E HA -0.040 4.310 4.350 -0.000 0.000 0.190 333 E C 2.267 178.985 176.600 0.198 0.000 0.979 333 E CA 1.154 57.605 56.400 0.086 0.000 0.814 333 E CB -0.045 29.695 29.700 0.066 0.000 0.762 333 E HN 0.650 nan 8.360 nan 0.000 0.460 334 V N -1.267 118.747 119.914 0.166 0.000 2.488 334 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 334 V C 1.971 178.332 176.094 0.446 0.000 1.046 334 V CA 0.929 63.383 62.300 0.256 0.000 1.053 334 V CB -0.650 31.188 31.823 0.025 0.000 0.679 334 V HN 0.069 nan 8.190 nan 0.000 0.458 335 F N 2.020 122.143 119.950 0.288 0.000 2.192 335 F HA -0.074 4.453 4.527 -0.000 0.000 0.301 335 F C 2.513 178.415 175.800 0.170 0.000 1.079 335 F CA 1.612 59.779 58.000 0.279 0.000 1.303 335 F CB -0.926 38.219 39.000 0.242 0.000 1.024 335 F HN 0.379 nan 8.300 nan 0.000 0.494 336 E N -2.343 118.017 120.200 0.267 0.000 2.274 336 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 336 E C 1.412 177.928 176.600 -0.140 0.000 0.996 336 E CA 0.747 57.142 56.400 -0.008 0.000 0.840 336 E CB -0.339 29.253 29.700 -0.180 0.000 0.772 336 E HN 0.485 nan 8.360 nan 0.000 0.491 337 W N 1.114 122.519 121.300 0.176 0.000 3.388 337 W HA 0.219 4.879 4.660 -0.000 0.000 0.324 337 W C -0.009 176.606 176.519 0.160 0.000 1.250 337 W CA -0.529 56.898 57.345 0.137 0.000 1.809 337 W CB 0.353 29.872 29.460 0.098 0.000 1.083 337 W HN -0.121 nan 8.180 nan 0.000 0.685 338 L N 2.523 123.954 121.223 0.347 0.000 2.319 338 L HA 0.264 4.604 4.340 -0.000 0.000 0.280 338 L C -1.823 175.185 176.870 0.230 0.000 1.099 338 L CA -2.059 52.970 54.840 0.315 0.000 0.828 338 L CB 0.359 42.611 42.059 0.322 0.000 1.150 338 L HN -0.426 nan 8.230 nan 0.000 0.442 339 P HA -0.030 nan 4.420 nan 0.000 0.267 339 P C 0.451 177.831 177.300 0.134 0.000 1.201 339 P CA 0.148 63.349 63.100 0.169 0.000 0.775 339 P CB 0.590 32.382 31.700 0.155 0.000 0.854 340 L N 0.387 121.677 121.223 0.111 0.000 2.554 340 L HA 0.376 4.716 4.340 -0.000 0.000 0.225 340 L C 0.887 177.806 176.870 0.083 0.000 1.104 340 L CA 0.354 55.248 54.840 0.090 0.000 0.866 340 L CB -0.057 42.059 42.059 0.096 0.000 1.047 340 L HN 0.419 nan 8.230 nan 0.000 0.468 341 A N -0.311 122.563 122.820 0.090 0.000 2.586 341 A HA 0.608 4.928 4.320 -0.000 0.000 0.291 341 A C -1.585 176.039 177.584 0.066 0.000 1.062 341 A CA -0.412 51.671 52.037 0.077 0.000 0.666 341 A CB 1.629 20.685 19.000 0.094 0.000 1.281 341 A HN 0.009 nan 8.150 nan 0.000 0.421 342 Q N -0.310 119.518 119.800 0.048 0.000 2.389 342 Q HA 0.612 4.952 4.340 -0.000 0.000 0.277 342 Q C -1.662 174.344 176.000 0.010 0.000 1.082 342 Q CA -0.576 55.237 55.803 0.017 0.000 0.810 342 Q CB 2.411 31.150 28.738 0.001 0.000 1.374 342 Q HN 1.246 nan 8.270 nan 0.000 0.422 343 C N 5.057 124.353 119.300 -0.006 0.000 2.396 343 C HA 0.677 5.137 4.460 -0.000 0.000 0.321 343 C C -0.891 174.083 174.990 -0.028 0.000 1.233 343 C CA -0.496 58.516 59.018 -0.010 0.000 1.440 343 C CB 0.065 27.808 27.740 0.006 0.000 2.110 343 C HN 0.849 nan 8.230 nan 0.000 0.473 344 I N 6.534 127.082 120.570 -0.036 0.000 2.330 344 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 344 I C 0.039 176.140 176.117 -0.027 0.000 1.001 344 I CA -0.103 61.179 61.300 -0.029 0.000 1.193 344 I CB 1.053 39.039 38.000 -0.024 0.000 1.345 344 I HN 0.786 nan 8.210 nan 0.000 0.461 345 N N 4.780 123.471 118.700 -0.015 0.000 2.721 345 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 345 N C 1.078 176.580 175.510 -0.013 0.000 1.072 345 N CA 1.267 54.312 53.050 -0.009 0.000 0.710 345 N CB -1.263 37.222 38.487 -0.004 0.000 0.993 345 N HN 1.097 nan 8.380 nan 0.000 0.547 346 G N -1.433 107.357 108.800 -0.017 0.000 2.219 346 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.271 346 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.271 346 G C 1.190 176.077 174.900 -0.022 0.000 0.991 346 G CA 1.419 46.508 45.100 -0.018 0.000 0.685 346 G HN 0.454 nan 8.290 nan 0.000 0.531 347 K N -1.068 119.314 120.400 -0.030 0.000 2.306 347 K HA 0.328 4.648 4.320 -0.000 0.000 0.200 347 K C 0.948 177.485 176.600 -0.103 0.000 1.083 347 K CA 0.627 56.893 56.287 -0.035 0.000 0.959 347 K CB 0.393 32.888 32.500 -0.008 0.000 0.994 347 K HN 0.320 nan 8.250 nan 0.000 0.492 348 V N 3.091 122.910 119.914 -0.158 0.000 2.384 348 V HA 0.306 4.426 4.120 -0.000 0.000 0.287 348 V C -0.689 175.300 176.094 -0.176 0.000 1.020 348 V CA -0.993 61.114 62.300 -0.321 0.000 0.850 348 V CB 1.476 33.059 31.823 -0.401 0.000 0.987 348 V HN 0.030 nan 8.190 nan 0.000 0.436 349 L N 7.619 128.760 121.223 -0.137 0.000 2.307 349 L HA 0.739 5.079 4.340 -0.000 0.000 0.284 349 L C -0.470 176.379 176.870 -0.034 0.000 1.023 349 L CA -0.111 54.717 54.840 -0.020 0.000 0.810 349 L CB 1.369 43.494 42.059 0.110 0.000 1.231 349 L HN 0.694 nan 8.230 nan 0.000 0.423 350 I N 4.436 125.001 120.570 -0.008 0.000 2.533 350 I HA 0.641 4.811 4.170 -0.000 0.000 0.290 350 I C -1.013 175.115 176.117 0.018 0.000 1.056 350 I CA -0.694 60.608 61.300 0.003 0.000 1.057 350 I CB 2.096 40.105 38.000 0.015 0.000 1.240 350 I HN 0.739 nan 8.210 nan 0.000 0.423 351 M N 3.186 122.786 119.600 0.000 0.000 2.664 351 M HA 0.424 4.904 4.480 -0.000 0.000 0.279 351 M C -0.030 176.272 176.300 0.004 0.000 1.275 351 M CA -0.475 54.826 55.300 0.002 0.000 0.829 351 M CB 1.431 34.001 32.600 -0.049 0.000 1.727 351 M HN 0.834 nan 8.290 nan 0.000 0.459 352 H N 1.401 120.408 119.070 -0.105 0.000 2.253 352 H HA 0.107 4.663 4.556 -0.000 0.000 0.296 352 H C 1.501 176.726 175.328 -0.172 0.000 1.067 352 H CA 3.435 59.400 56.048 -0.139 0.000 1.245 352 H CB -0.390 29.247 29.762 -0.208 0.000 1.364 352 H HN 0.871 nan 8.280 nan 0.000 0.494 353 G N -1.446 107.116 108.800 -0.395 0.000 2.688 353 G HA2 0.351 4.311 3.960 -0.000 0.000 0.211 353 G HA3 0.351 4.311 3.960 -0.000 0.000 0.211 353 G C 0.595 175.352 174.900 -0.238 0.000 1.399 353 G CA 0.629 45.399 45.100 -0.550 0.000 0.901 353 G HN 0.841 nan 8.290 nan 0.000 0.555 354 G N -1.814 106.867 108.800 -0.198 0.000 2.510 354 G HA2 0.438 4.398 3.960 -0.000 0.000 0.277 354 G HA3 0.438 4.398 3.960 -0.000 0.000 0.277 354 G C -0.789 173.761 174.900 -0.582 0.000 1.223 354 G CA -0.658 44.378 45.100 -0.106 0.000 0.887 354 G HN 0.383 nan 8.290 nan 0.000 0.485 355 L N -0.312 120.286 121.223 -1.041 0.000 2.505 355 L HA 0.541 4.881 4.340 -0.000 0.000 0.226 355 L C 0.085 176.291 176.870 -1.107 0.000 1.211 355 L CA -0.464 53.541 54.840 -1.392 0.000 0.828 355 L CB 0.197 41.316 42.059 -1.566 0.000 1.331 355 L HN 0.394 nan 8.230 nan 0.000 0.513 356 F N -1.719 117.984 119.950 -0.413 0.000 2.461 356 F HA 0.305 4.832 4.527 -0.000 0.000 0.332 356 F C 1.381 177.145 175.800 -0.061 0.000 1.073 356 F CA -0.597 57.310 58.000 -0.154 0.000 1.017 356 F CB 0.703 39.657 39.000 -0.076 0.000 1.301 356 F HN 0.315 nan 8.300 nan 0.000 0.492 357 S N -1.268 114.562 115.700 0.216 0.000 2.371 357 S HA -0.015 4.455 4.470 -0.000 0.000 0.221 357 S C 0.284 174.961 174.600 0.129 0.000 1.036 357 S CA 0.464 58.752 58.200 0.147 0.000 0.965 357 S CB -0.325 62.949 63.200 0.123 0.000 0.845 357 S HN 0.551 nan 8.310 nan 0.000 0.475 358 E N 1.444 121.723 120.200 0.132 0.000 2.373 358 E HA 0.122 4.472 4.350 -0.000 0.000 0.263 358 E C -0.029 176.621 176.600 0.083 0.000 1.073 358 E CA -0.210 56.238 56.400 0.080 0.000 0.894 358 E CB 0.492 30.217 29.700 0.040 0.000 1.008 358 E HN 0.184 nan 8.360 nan 0.000 0.420 359 D N 2.339 122.775 120.400 0.059 0.000 2.289 359 D HA -0.048 4.592 4.640 -0.000 0.000 0.207 359 D C 1.485 177.809 176.300 0.040 0.000 0.966 359 D CA 0.510 54.548 54.000 0.063 0.000 0.868 359 D CB 0.147 40.976 40.800 0.049 0.000 0.943 359 D HN 0.617 nan 8.370 nan 0.000 0.514 360 G N 1.663 110.463 108.800 0.001 0.000 2.879 360 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.200 360 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.200 360 G C 0.404 175.269 174.900 -0.059 0.000 1.437 360 G CA 0.923 46.003 45.100 -0.033 0.000 0.835 360 G HN 0.169 nan 8.290 nan 0.000 0.640 361 V N 0.460 120.292 119.914 -0.138 0.000 3.858 361 V HA -0.073 4.047 4.120 -0.000 0.000 0.532 361 V C 0.446 176.450 176.094 -0.149 0.000 0.683 361 V CA 1.050 63.207 62.300 -0.239 0.000 2.076 361 V CB -2.120 29.390 31.823 -0.521 0.000 2.467 361 V HN 1.347 nan 8.190 nan 0.000 0.517 362 T N 1.975 116.433 114.554 -0.161 0.000 2.865 362 T HA 0.745 5.095 4.350 -0.000 0.000 0.294 362 T C 0.681 175.318 174.700 -0.105 0.000 1.119 362 T CA -0.468 61.521 62.100 -0.185 0.000 1.007 362 T CB 1.812 70.593 68.868 -0.145 0.000 1.225 362 T HN 0.303 nan 8.240 nan 0.000 0.515 363 L N 0.401 121.556 121.223 -0.113 0.000 2.079 363 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 363 L C 2.671 179.539 176.870 -0.004 0.000 1.081 363 L CA 1.868 56.697 54.840 -0.018 0.000 0.752 363 L CB -0.409 41.628 42.059 -0.036 0.000 0.896 363 L HN 0.849 nan 8.230 nan 0.000 0.433 364 D N -0.102 120.279 120.400 -0.031 0.000 2.144 364 D HA -0.202 4.438 4.640 -0.000 0.000 0.200 364 D C 1.514 177.805 176.300 -0.015 0.000 0.978 364 D CA 1.169 55.159 54.000 -0.018 0.000 0.833 364 D CB 0.130 40.914 40.800 -0.027 0.000 0.961 364 D HN 0.300 nan 8.370 nan 0.000 0.470 365 D N 0.675 121.052 120.400 -0.038 0.000 2.116 365 D HA -0.169 4.471 4.640 -0.000 0.000 0.193 365 D C 2.201 178.491 176.300 -0.018 0.000 0.998 365 D CA 0.494 54.464 54.000 -0.051 0.000 0.836 365 D CB -0.226 40.505 40.800 -0.116 0.000 0.951 365 D HN 0.309 nan 8.370 nan 0.000 0.449 366 I N 0.967 121.544 120.570 0.013 0.000 2.099 366 I HA -0.239 3.931 4.170 -0.000 0.000 0.239 366 I C 2.405 178.562 176.117 0.067 0.000 1.066 366 I CA 1.160 62.503 61.300 0.073 0.000 1.324 366 I CB -1.002 37.079 38.000 0.136 0.000 1.037 366 I HN 0.038 nan 8.210 nan 0.000 0.401 367 R N 0.989 121.522 120.500 0.054 0.000 2.119 367 R HA -0.178 4.162 4.340 -0.000 0.000 0.246 367 R C 1.239 177.571 176.300 0.053 0.000 1.146 367 R CA 1.272 57.404 56.100 0.054 0.000 0.962 367 R CB -0.373 29.950 30.300 0.038 0.000 0.863 367 R HN 0.384 nan 8.270 nan 0.000 0.442 368 K N 0.886 121.309 120.400 0.038 0.000 3.173 368 K HA 0.226 4.546 4.320 -0.000 0.000 0.255 368 K C -0.452 176.170 176.600 0.036 0.000 1.235 368 K CA 0.067 56.376 56.287 0.036 0.000 1.250 368 K CB 0.174 32.687 32.500 0.021 0.000 1.382 368 K HN 0.143 nan 8.250 nan 0.000 0.421 369 I N 0.945 121.545 120.570 0.049 0.000 2.441 369 I HA 0.105 4.275 4.170 -0.000 0.000 0.295 369 I C 0.135 176.277 176.117 0.042 0.000 0.994 369 I CA -0.779 60.549 61.300 0.046 0.000 1.144 369 I CB 1.907 39.944 38.000 0.061 0.000 1.314 369 I HN 0.140 nan 8.210 nan 0.000 0.445 370 E N 5.919 126.134 120.200 0.024 0.000 1.802 370 E HA 0.070 4.420 4.350 -0.000 0.000 0.265 370 E C 0.997 177.569 176.600 -0.046 0.000 1.168 370 E CA -0.147 56.251 56.400 -0.003 0.000 1.033 370 E CB 0.563 30.262 29.700 -0.001 0.000 1.095 370 E HN 0.426 nan 8.360 nan 0.000 0.436 371 R N 3.383 123.846 120.500 -0.061 0.000 2.082 371 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 371 R C 0.809 176.962 176.300 -0.244 0.000 1.136 371 R CA 1.255 57.297 56.100 -0.097 0.000 0.935 371 R CB -0.180 30.096 30.300 -0.040 0.000 0.842 371 R HN 0.447 nan 8.270 nan 0.000 0.430 372 N N 2.252 120.616 118.700 -0.559 0.000 2.316 372 N HA -0.148 4.592 4.740 -0.000 0.000 0.296 372 N C -0.839 174.434 175.510 -0.395 0.000 1.291 372 N CA 0.756 53.299 53.050 -0.844 0.000 1.096 372 N CB -0.298 37.187 38.487 -1.669 0.000 1.494 372 N HN 0.477 nan 8.380 nan 0.000 0.486 373 R N -1.434 118.933 120.500 -0.222 0.000 3.214 373 R HA 0.164 4.504 4.340 -0.000 0.000 0.283 373 R C -1.497 174.792 176.300 -0.018 0.000 0.945 373 R CA -0.956 55.089 56.100 -0.091 0.000 0.817 373 R CB 0.132 30.393 30.300 -0.065 0.000 1.393 373 R HN 0.004 nan 8.270 nan 0.000 0.523 374 Q N 0.288 120.103 119.800 0.025 0.000 2.312 374 Q HA 0.434 4.774 4.340 -0.000 0.000 0.236 374 Q C -2.165 173.875 176.000 0.067 0.000 0.965 374 Q CA -1.844 54.000 55.803 0.068 0.000 0.894 374 Q CB 0.709 29.497 28.738 0.084 0.000 1.225 374 Q HN 0.406 nan 8.270 nan 0.000 0.478 375 P HA 0.224 nan 4.420 nan 0.000 0.275 375 P C -2.287 175.059 177.300 0.076 0.000 1.228 375 P CA -1.029 62.134 63.100 0.105 0.000 0.786 375 P CB -0.053 31.754 31.700 0.178 0.000 0.927 376 P HA 0.070 nan 4.420 nan 0.000 0.272 376 P C 0.131 177.439 177.300 0.014 0.000 1.240 376 P CA 0.105 63.229 63.100 0.040 0.000 0.791 376 P CB 0.356 32.083 31.700 0.045 0.000 0.978 377 D N -0.832 119.566 120.400 -0.003 0.000 2.363 377 D HA 0.025 4.664 4.640 -0.000 0.000 0.226 377 D C 0.369 176.640 176.300 -0.049 0.000 1.020 377 D CA 0.764 54.737 54.000 -0.045 0.000 0.892 377 D CB -0.029 40.753 40.800 -0.029 0.000 0.900 377 D HN 0.422 nan 8.370 nan 0.000 0.531 378 S N -2.078 113.618 115.700 -0.007 0.000 2.688 378 S HA 0.545 5.015 4.470 -0.000 0.000 0.266 378 S C -0.020 174.611 174.600 0.052 0.000 1.061 378 S CA -0.454 57.756 58.200 0.016 0.000 0.844 378 S CB 1.679 64.886 63.200 0.012 0.000 1.103 378 S HN 0.452 nan 8.310 nan 0.000 0.471 379 G N 0.802 109.649 108.800 0.079 0.000 2.526 379 G HA2 0.136 4.096 3.960 -0.000 0.000 0.250 379 G HA3 0.136 4.096 3.960 -0.000 0.000 0.250 379 G C -2.644 172.361 174.900 0.176 0.000 1.289 379 G CA -0.022 45.140 45.100 0.102 0.000 0.947 379 G HN 0.785 nan 8.290 nan 0.000 0.517 380 P HA -0.142 nan 4.420 nan 0.000 0.205 380 P C 2.279 179.779 177.300 0.334 0.000 1.181 380 P CA 2.323 65.636 63.100 0.354 0.000 0.933 380 P CB -0.119 31.660 31.700 0.133 0.000 0.775 381 M N -0.845 118.884 119.600 0.215 0.000 2.195 381 M HA -0.299 4.181 4.480 -0.000 0.000 0.254 381 M C 2.117 178.519 176.300 0.169 0.000 1.083 381 M CA 2.026 57.428 55.300 0.171 0.000 1.069 381 M CB -0.836 31.835 32.600 0.118 0.000 1.364 381 M HN 0.097 nan 8.290 nan 0.000 0.403 382 C N 0.983 120.384 119.300 0.169 0.000 2.508 382 C HA -0.139 4.321 4.460 -0.000 0.000 0.280 382 C C 2.161 177.281 174.990 0.217 0.000 1.262 382 C CA 1.586 60.721 59.018 0.195 0.000 1.706 382 C CB -1.140 26.659 27.740 0.099 0.000 2.078 382 C HN 0.642 nan 8.230 nan 0.000 0.480 383 D N 0.807 121.286 120.400 0.131 0.000 2.116 383 D HA -0.154 4.486 4.640 -0.000 0.000 0.193 383 D C 1.929 178.149 176.300 -0.134 0.000 0.998 383 D CA 1.202 55.211 54.000 0.016 0.000 0.836 383 D CB -0.776 39.993 40.800 -0.052 0.000 0.951 383 D HN 0.397 nan 8.370 nan 0.000 0.449 384 L N 0.171 121.298 121.223 -0.160 0.000 2.189 384 L HA -0.141 4.199 4.340 -0.000 0.000 0.214 384 L C 1.999 178.793 176.870 -0.127 0.000 1.097 384 L CA 1.380 56.097 54.840 -0.206 0.000 0.764 384 L CB -0.208 41.851 42.059 -0.001 0.000 0.900 384 L HN 0.074 nan 8.230 nan 0.000 0.436 385 L N -4.359 116.838 121.223 -0.042 0.000 2.731 385 L HA 0.048 4.388 4.340 -0.000 0.000 0.240 385 L C 1.041 177.645 176.870 -0.443 0.000 1.120 385 L CA -0.149 54.609 54.840 -0.136 0.000 0.913 385 L CB -0.009 42.022 42.059 -0.047 0.000 1.213 385 L HN 0.236 nan 8.230 nan 0.000 0.515 386 W N -0.558 120.579 121.300 -0.272 0.000 2.592 386 W HA 0.174 4.834 4.660 -0.000 0.000 0.306 386 W C 1.423 177.828 176.519 -0.189 0.000 0.991 386 W CA -0.167 57.013 57.345 -0.275 0.000 1.430 386 W CB 0.422 29.866 29.460 -0.027 0.000 1.017 386 W HN -0.095 nan 8.180 nan 0.000 0.557 387 S N 1.029 116.753 115.700 0.039 0.000 2.585 387 S HA 0.318 4.788 4.470 -0.000 0.000 0.273 387 S C -0.287 174.380 174.600 0.112 0.000 1.339 387 S CA -0.166 58.117 58.200 0.138 0.000 1.028 387 S CB 1.348 64.683 63.200 0.226 0.000 0.906 387 S HN -0.011 nan 8.310 nan 0.000 0.528 388 D N 2.280 122.692 120.400 0.021 0.000 2.619 388 D HA 0.468 5.108 4.640 -0.000 0.000 0.241 388 D C -2.548 173.339 176.300 -0.688 0.000 1.087 388 D CA -1.351 52.543 54.000 -0.176 0.000 0.851 388 D CB 2.050 42.783 40.800 -0.112 0.000 1.474 388 D HN 0.374 nan 8.370 nan 0.000 0.478 389 P HA 0.024 nan 4.420 nan 0.000 0.271 389 P C -0.777 176.181 177.300 -0.570 0.000 1.244 389 P CA -0.156 62.244 63.100 -1.166 0.000 0.793 389 P CB 1.319 32.575 31.700 -0.740 0.000 0.984 390 Q N 0.883 120.528 119.800 -0.257 0.000 2.359 390 Q HA 0.294 4.634 4.340 -0.000 0.000 0.274 390 Q C -2.025 174.047 176.000 0.119 0.000 1.074 390 Q CA -2.140 53.623 55.803 -0.066 0.000 0.810 390 Q CB 2.759 31.461 28.738 -0.061 0.000 1.342 390 Q HN 0.162 nan 8.270 nan 0.000 0.427 391 P HA -0.168 nan 4.420 nan 0.000 0.215 391 P C 0.027 177.358 177.300 0.052 0.000 1.157 391 P CA 1.043 64.186 63.100 0.071 0.000 0.859 391 P CB 0.165 31.874 31.700 0.015 0.000 0.786 392 Q N 0.536 120.352 119.800 0.026 0.000 2.500 392 Q HA 0.118 4.458 4.340 -0.000 0.000 0.215 392 Q C -0.095 175.909 176.000 0.006 0.000 1.062 392 Q CA -0.081 55.730 55.803 0.014 0.000 0.996 392 Q CB 0.110 28.857 28.738 0.015 0.000 1.239 392 Q HN 0.063 nan 8.270 nan 0.000 0.578 393 N N -0.528 118.174 118.700 0.003 0.000 2.513 393 N HA 0.406 5.146 4.740 -0.000 0.000 0.274 393 N C 0.167 175.691 175.510 0.024 0.000 1.189 393 N CA 1.107 54.158 53.050 0.001 0.000 0.975 393 N CB 0.927 39.415 38.487 0.002 0.000 1.157 393 N HN 0.857 nan 8.380 nan 0.000 0.465 394 G N 0.869 109.692 108.800 0.038 0.000 2.781 394 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.683 394 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.683 394 G C -0.270 174.680 174.900 0.084 0.000 1.390 394 G CA -0.717 44.418 45.100 0.058 0.000 0.850 394 G HN 0.505 nan 8.290 nan 0.000 0.557 395 R N -0.331 120.226 120.500 0.094 0.000 2.783 395 R HA 0.826 5.166 4.340 -0.000 0.000 0.276 395 R C 0.479 176.829 176.300 0.083 0.000 1.223 395 R CA 0.228 56.395 56.100 0.112 0.000 1.173 395 R CB 0.189 30.553 30.300 0.108 0.000 1.157 395 R HN 1.075 nan 8.270 nan 0.000 0.600 396 S N -0.712 115.038 115.700 0.084 0.000 2.597 396 S HA 0.249 4.719 4.470 -0.000 0.000 0.274 396 S C -0.753 173.891 174.600 0.075 0.000 1.132 396 S CA -0.801 57.443 58.200 0.073 0.000 0.835 396 S CB 1.197 64.438 63.200 0.068 0.000 1.092 396 S HN 0.315 nan 8.310 nan 0.000 0.457 397 I N 2.406 123.025 120.570 0.082 0.000 2.598 397 I HA 0.103 4.273 4.170 -0.000 0.000 0.284 397 I C 1.187 177.346 176.117 0.071 0.000 1.140 397 I CA 0.388 61.738 61.300 0.083 0.000 1.420 397 I CB 0.618 38.681 38.000 0.105 0.000 1.387 397 I HN 0.656 nan 8.210 nan 0.000 0.553 398 S N 5.422 121.138 115.700 0.026 0.000 2.560 398 S HA 0.030 4.500 4.470 -0.000 0.000 0.284 398 S C 1.330 175.816 174.600 -0.189 0.000 1.327 398 S CA -0.176 57.998 58.200 -0.043 0.000 1.055 398 S CB 0.428 63.635 63.200 0.011 0.000 0.868 398 S HN 0.558 nan 8.310 nan 0.000 0.506 399 K N 3.023 123.147 120.400 -0.461 0.000 2.283 399 K HA -0.025 4.295 4.320 -0.000 0.000 0.202 399 K C 2.052 178.337 176.600 -0.525 0.000 1.048 399 K CA 1.079 56.708 56.287 -1.096 0.000 0.948 399 K CB -0.001 31.853 32.500 -1.075 0.000 0.742 399 K HN 0.541 nan 8.250 nan 0.000 0.458 400 R N -0.671 119.703 120.500 -0.211 0.000 2.193 400 R HA 0.021 4.361 4.340 -0.000 0.000 0.213 400 R C 1.366 177.695 176.300 0.048 0.000 1.055 400 R CA 0.843 56.940 56.100 -0.006 0.000 0.995 400 R CB 0.164 30.585 30.300 0.201 0.000 0.893 400 R HN 0.392 nan 8.270 nan 0.000 0.459 401 G N 0.453 109.248 108.800 -0.008 0.000 2.194 401 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.236 401 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.236 401 G C -0.126 174.729 174.900 -0.075 0.000 0.987 401 G CA 0.032 45.127 45.100 -0.010 0.000 0.635 401 G HN 0.304 nan 8.290 nan 0.000 0.520 402 V N -0.711 119.132 119.914 -0.118 0.000 2.876 402 V HA 0.841 4.961 4.120 -0.000 0.000 0.312 402 V C 0.627 176.674 176.094 -0.080 0.000 1.085 402 V CA 1.086 63.243 62.300 -0.239 0.000 0.945 402 V CB 1.429 32.821 31.823 -0.719 0.000 1.017 402 V HN 2.302 nan 8.190 nan 0.000 0.428 403 S N 3.168 118.836 115.700 -0.054 0.000 3.387 403 S HA -0.184 4.285 4.470 -0.000 0.000 0.633 403 S C 0.121 174.762 174.600 0.068 0.000 2.641 403 S CA 1.130 59.359 58.200 0.049 0.000 2.931 403 S CB -1.446 61.841 63.200 0.145 0.000 0.327 403 S HN 2.802 nan 8.310 nan 0.000 1.716 404 C N 0.813 120.176 119.300 0.106 0.000 3.318 404 C HA 0.905 5.365 4.460 -0.000 0.000 0.329 404 C C -0.644 174.424 174.990 0.131 0.000 1.449 404 C CA -0.639 58.443 59.018 0.107 0.000 1.397 404 C CB 1.008 28.820 27.740 0.120 0.000 1.810 404 C HN 0.976 nan 8.230 nan 0.000 0.449 405 Q N 0.385 120.243 119.800 0.097 0.000 2.248 405 Q HA 0.775 5.115 4.340 -0.000 0.000 0.263 405 Q C -1.338 174.745 176.000 0.138 0.000 1.007 405 Q CA -0.224 55.589 55.803 0.017 0.000 0.877 405 Q CB 2.235 30.947 28.738 -0.044 0.000 1.315 405 Q HN 0.788 nan 8.270 nan 0.000 0.454 406 F N -2.388 117.592 119.950 0.050 0.000 2.591 406 F HA 0.772 5.299 4.527 -0.000 0.000 0.309 406 F C -0.114 175.736 175.800 0.084 0.000 1.098 406 F CA -1.119 56.915 58.000 0.056 0.000 0.937 406 F CB 0.896 39.922 39.000 0.042 0.000 1.250 406 F HN 0.561 nan 8.300 nan 0.000 0.447 407 G N 0.973 109.887 108.800 0.190 0.000 2.557 407 G HA2 0.511 4.471 3.960 -0.000 0.000 0.292 407 G HA3 0.511 4.471 3.960 -0.000 0.000 0.292 407 G C -2.039 172.660 174.900 -0.335 0.000 1.237 407 G CA -1.795 43.294 45.100 -0.018 0.000 0.978 407 G HN 0.502 nan 8.290 nan 0.000 0.498 408 P HA -0.124 nan 4.420 nan 0.000 0.218 408 P C 0.877 178.049 177.300 -0.213 0.000 1.149 408 P CA 1.747 64.422 63.100 -0.708 0.000 0.817 408 P CB 0.056 31.554 31.700 -0.337 0.000 0.785 409 D N 0.354 120.694 120.400 -0.100 0.000 2.117 409 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 409 D C 1.883 178.200 176.300 0.028 0.000 0.987 409 D CA 0.951 54.943 54.000 -0.014 0.000 0.829 409 D CB -1.622 39.180 40.800 0.003 0.000 0.961 409 D HN 0.045 nan 8.370 nan 0.000 0.460 410 V N 0.555 120.497 119.914 0.047 0.000 2.407 410 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 410 V C 2.505 178.650 176.094 0.086 0.000 1.055 410 V CA 2.139 64.488 62.300 0.081 0.000 1.049 410 V CB -1.040 30.849 31.823 0.110 0.000 0.662 410 V HN 0.338 nan 8.190 nan 0.000 0.455 411 T N -0.460 114.154 114.554 0.099 0.000 2.737 411 T HA -0.208 4.142 4.350 -0.000 0.000 0.265 411 T C 1.958 176.765 174.700 0.179 0.000 1.038 411 T CA 1.746 63.941 62.100 0.159 0.000 1.144 411 T CB -0.158 68.903 68.868 0.321 0.000 0.866 411 T HN 0.447 nan 8.240 nan 0.000 0.434 412 K N 1.053 121.525 120.400 0.120 0.000 2.026 412 K HA -0.059 4.261 4.320 -0.000 0.000 0.208 412 K C 2.500 179.166 176.600 0.111 0.000 1.048 412 K CA 1.187 57.540 56.287 0.110 0.000 0.929 412 K CB -0.392 32.148 32.500 0.067 0.000 0.713 412 K HN 0.252 nan 8.250 nan 0.000 0.439 413 A N 1.340 124.221 122.820 0.102 0.000 1.848 413 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 413 A C 2.013 179.668 177.584 0.118 0.000 1.220 413 A CA 1.967 54.059 52.037 0.092 0.000 0.645 413 A CB -1.340 17.715 19.000 0.092 0.000 0.842 413 A HN 0.527 nan 8.150 nan 0.000 0.451 414 F N 0.501 120.463 119.950 0.019 0.000 2.063 414 F HA -0.295 4.232 4.527 -0.000 0.000 0.297 414 F C 2.096 177.912 175.800 0.027 0.000 1.099 414 F CA 2.320 60.335 58.000 0.024 0.000 1.220 414 F CB -0.440 38.578 39.000 0.030 0.000 0.972 414 F HN 0.208 nan 8.300 nan 0.000 0.487 415 L N -0.125 121.252 121.223 0.257 0.000 1.990 415 L HA -0.290 4.050 4.340 -0.000 0.000 0.213 415 L C 2.482 179.356 176.870 0.007 0.000 1.072 415 L CA 2.115 57.042 54.840 0.145 0.000 0.755 415 L CB -0.885 41.286 42.059 0.187 0.000 0.889 415 L HN 0.256 nan 8.230 nan 0.000 0.432 416 E N -0.188 120.022 120.200 0.017 0.000 2.017 416 E HA -0.288 4.062 4.350 -0.000 0.000 0.193 416 E C 2.040 178.602 176.600 -0.063 0.000 0.997 416 E CA 1.290 57.683 56.400 -0.010 0.000 0.804 416 E CB -0.137 29.567 29.700 0.008 0.000 0.757 416 E HN 0.409 nan 8.360 nan 0.000 0.448 417 E N 0.271 120.414 120.200 -0.094 0.000 2.455 417 E HA -0.174 4.176 4.350 -0.000 0.000 0.202 417 E C 0.800 177.277 176.600 -0.206 0.000 1.045 417 E CA 0.674 56.992 56.400 -0.136 0.000 0.872 417 E CB 0.150 29.765 29.700 -0.140 0.000 0.792 417 E HN 0.167 nan 8.360 nan 0.000 0.542 418 N N 0.128 118.676 118.700 -0.253 0.000 2.160 418 N HA -0.016 4.724 4.740 -0.000 0.000 0.226 418 N C -0.414 175.010 175.510 -0.144 0.000 1.256 418 N CA 0.061 52.953 53.050 -0.263 0.000 0.890 418 N CB 0.681 38.876 38.487 -0.486 0.000 1.116 418 N HN 0.071 nan 8.380 nan 0.000 0.517 419 N N 0.956 119.600 118.700 -0.094 0.000 2.740 419 N HA -0.163 4.577 4.740 -0.000 0.000 0.248 419 N C -1.390 174.103 175.510 -0.028 0.000 1.062 419 N CA 0.461 53.484 53.050 -0.045 0.000 0.704 419 N CB -1.351 37.112 38.487 -0.041 0.000 0.968 419 N HN 0.290 nan 8.380 nan 0.000 0.547 420 L N -0.364 120.848 121.223 -0.018 0.000 2.334 420 L HA 0.420 4.760 4.340 -0.000 0.000 0.276 420 L C 0.985 177.891 176.870 0.060 0.000 1.014 420 L CA -1.028 53.820 54.840 0.014 0.000 0.815 420 L CB 1.377 43.463 42.059 0.044 0.000 1.268 420 L HN 0.021 nan 8.230 nan 0.000 0.428 421 D N 0.576 121.017 120.400 0.067 0.000 2.106 421 D HA -0.004 4.636 4.640 -0.000 0.000 0.203 421 D C -0.494 175.966 176.300 0.267 0.000 0.977 421 D CA 1.769 55.866 54.000 0.163 0.000 0.844 421 D CB 0.128 41.062 40.800 0.223 0.000 1.002 421 D HN 0.484 nan 8.370 nan 0.000 0.461 422 Y N -1.248 119.106 120.300 0.091 0.000 2.705 422 Y HA 0.519 5.069 4.550 -0.000 0.000 0.332 422 Y C -1.455 174.512 175.900 0.111 0.000 1.221 422 Y CA -1.804 56.362 58.100 0.109 0.000 1.059 422 Y CB 0.859 39.374 38.460 0.092 0.000 1.298 422 Y HN -0.113 nan 8.280 nan 0.000 0.459 423 I N 0.453 121.112 120.570 0.149 0.000 2.646 423 I HA 0.739 4.909 4.170 -0.000 0.000 0.299 423 I C -1.426 174.784 176.117 0.156 0.000 1.036 423 I CA -1.228 60.094 61.300 0.036 0.000 1.074 423 I CB 2.409 40.441 38.000 0.054 0.000 1.258 423 I HN 0.639 nan 8.210 nan 0.000 0.430 424 I N 4.627 125.240 120.570 0.071 0.000 2.389 424 I HA 0.478 4.648 4.170 -0.000 0.000 0.288 424 I C -0.507 175.660 176.117 0.083 0.000 0.999 424 I CA -0.549 60.835 61.300 0.140 0.000 1.129 424 I CB 1.591 39.669 38.000 0.131 0.000 1.288 424 I HN 0.747 nan 8.210 nan 0.000 0.444 425 R N 3.684 124.236 120.500 0.085 0.000 2.905 425 R HA 0.804 5.144 4.340 -0.000 0.000 0.260 425 R C -0.771 175.554 176.300 0.042 0.000 1.086 425 R CA -0.738 55.380 56.100 0.031 0.000 0.978 425 R CB 1.071 31.365 30.300 -0.010 0.000 1.215 425 R HN 0.370 nan 8.270 nan 0.000 0.480 426 S N -1.682 114.010 115.700 -0.013 0.000 3.657 426 S HA 0.187 4.657 4.470 -0.000 0.000 0.183 426 S C -0.037 174.548 174.600 -0.026 0.000 0.995 426 S CA 0.356 58.582 58.200 0.043 0.000 1.333 426 S CB -0.576 62.682 63.200 0.096 0.000 1.197 426 S HN 0.959 nan 8.310 nan 0.000 0.856 427 H N 1.275 120.141 119.070 -0.341 0.000 4.724 427 H HA -0.175 4.381 4.556 -0.000 0.000 0.121 427 H C -0.494 174.754 175.328 -0.133 0.000 0.690 427 H CA 1.935 57.726 56.048 -0.429 0.000 1.226 427 H CB -0.906 28.480 29.762 -0.628 0.000 0.763 427 H HN 0.511 nan 8.280 nan 0.000 0.515 428 E N -0.191 119.926 120.200 -0.139 0.000 2.248 428 E HA 0.519 4.869 4.350 -0.000 0.000 0.267 428 E C -0.379 175.723 176.600 -0.830 0.000 0.877 428 E CA -0.533 55.635 56.400 -0.387 0.000 0.759 428 E CB 3.001 32.512 29.700 -0.315 0.000 1.182 428 E HN 0.067 nan 8.360 nan 0.000 0.418 429 V N 2.897 122.090 119.914 -1.201 0.000 2.811 429 V HA 0.152 4.272 4.120 -0.000 0.000 0.302 429 V C 0.085 175.656 176.094 -0.871 0.000 1.063 429 V CA 0.075 61.321 62.300 -1.756 0.000 1.088 429 V CB 0.443 31.616 31.823 -1.085 0.000 0.982 429 V HN 0.553 nan 8.190 nan 0.000 0.485 430 K N 1.965 121.949 120.400 -0.695 0.000 2.553 430 K HA 0.517 4.837 4.320 -0.000 0.000 0.250 430 K C 0.644 177.070 176.600 -0.290 0.000 0.953 430 K CA -0.094 55.957 56.287 -0.393 0.000 0.800 430 K CB 1.927 34.227 32.500 -0.332 0.000 1.243 430 K HN 0.618 nan 8.250 nan 0.000 0.435 431 A N 2.373 125.047 122.820 -0.244 0.000 1.896 431 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 431 A C 1.167 178.633 177.584 -0.196 0.000 1.206 431 A CA 1.699 53.622 52.037 -0.190 0.000 0.647 431 A CB -0.147 18.749 19.000 -0.173 0.000 0.828 431 A HN 0.674 nan 8.150 nan 0.000 0.455 432 E N -1.304 118.733 120.200 -0.272 0.000 2.445 432 E HA 0.244 4.594 4.350 -0.000 0.000 0.189 432 E C 1.307 177.741 176.600 -0.276 0.000 1.069 432 E CA 0.662 56.879 56.400 -0.305 0.000 0.871 432 E CB -0.183 29.243 29.700 -0.457 0.000 0.991 432 E HN 0.833 nan 8.360 nan 0.000 0.481 433 G N 1.215 109.901 108.800 -0.191 0.000 2.253 433 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.251 433 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.251 433 G C 0.146 175.075 174.900 0.048 0.000 0.998 433 G CA 0.913 45.986 45.100 -0.044 0.000 0.621 433 G HN 0.409 nan 8.290 nan 0.000 0.524 434 Y N -1.817 118.349 120.300 -0.222 0.000 2.750 434 Y HA 0.821 5.371 4.550 -0.000 0.000 0.335 434 Y C -0.909 174.770 175.900 -0.368 0.000 1.252 434 Y CA -0.842 57.077 58.100 -0.302 0.000 1.064 434 Y CB 0.902 39.027 38.460 -0.558 0.000 1.321 434 Y HN 0.345 nan 8.280 nan 0.000 0.451 435 E N 1.037 121.131 120.200 -0.176 0.000 2.381 435 E HA 0.565 4.915 4.350 -0.000 0.000 0.286 435 E C -2.329 174.247 176.600 -0.040 0.000 0.960 435 E CA -0.818 55.443 56.400 -0.232 0.000 0.793 435 E CB 2.815 32.373 29.700 -0.238 0.000 1.225 435 E HN 0.671 nan 8.360 nan 0.000 0.420 436 V N 2.501 122.399 119.914 -0.027 0.000 2.384 436 V HA 0.833 4.953 4.120 -0.000 0.000 0.287 436 V C -0.042 176.041 176.094 -0.018 0.000 1.020 436 V CA -0.104 62.222 62.300 0.043 0.000 0.850 436 V CB 0.831 32.719 31.823 0.107 0.000 0.987 436 V HN 0.750 nan 8.190 nan 0.000 0.436 437 A N 2.748 125.545 122.820 -0.039 0.000 2.530 437 A HA 0.800 5.120 4.320 -0.000 0.000 0.288 437 A C -0.047 177.563 177.584 0.044 0.000 1.172 437 A CA -0.693 51.302 52.037 -0.070 0.000 0.733 437 A CB 0.746 19.600 19.000 -0.244 0.000 1.320 437 A HN 1.084 nan 8.150 nan 0.000 0.419 438 H N -0.722 118.371 119.070 0.038 0.000 2.748 438 H HA -0.199 4.357 4.556 -0.000 0.000 0.322 438 H C 1.418 176.784 175.328 0.064 0.000 1.208 438 H CA 0.874 56.961 56.048 0.064 0.000 1.151 438 H CB -1.288 28.539 29.762 0.108 0.000 1.505 438 H HN 2.305 nan 8.280 nan 0.000 0.429 439 G N -0.882 108.009 108.800 0.152 0.000 2.238 439 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.270 439 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.270 439 G C 1.190 176.136 174.900 0.077 0.000 0.977 439 G CA 1.399 46.555 45.100 0.095 0.000 0.639 439 G HN 1.742 nan 8.290 nan 0.000 0.544 440 G N -1.685 107.171 108.800 0.093 0.000 2.273 440 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.162 440 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.162 440 G C 0.799 175.743 174.900 0.073 0.000 1.006 440 G CA 0.877 46.001 45.100 0.040 0.000 0.704 440 G HN 0.764 nan 8.290 nan 0.000 0.487 441 R N -0.832 119.777 120.500 0.181 0.000 2.200 441 R HA 0.266 4.606 4.340 -0.000 0.000 0.208 441 R C 0.771 177.263 176.300 0.320 0.000 1.033 441 R CA 1.036 57.303 56.100 0.278 0.000 1.000 441 R CB 0.302 30.765 30.300 0.271 0.000 0.906 441 R HN 0.365 nan 8.270 nan 0.000 0.462 442 C N 1.370 120.810 119.300 0.233 0.000 2.316 442 C HA 0.501 4.961 4.460 -0.000 0.000 0.324 442 C C -0.406 174.647 174.990 0.106 0.000 1.226 442 C CA -0.658 58.453 59.018 0.154 0.000 1.450 442 C CB 0.385 28.094 27.740 -0.052 0.000 2.123 442 C HN 0.013 nan 8.230 nan 0.000 0.454 443 V N 6.323 126.359 119.914 0.203 0.000 2.417 443 V HA 0.490 4.610 4.120 -0.000 0.000 0.291 443 V C 0.417 176.622 176.094 0.185 0.000 1.024 443 V CA 0.013 62.450 62.300 0.229 0.000 0.861 443 V CB 2.251 34.292 31.823 0.364 0.000 0.985 443 V HN 0.927 nan 8.190 nan 0.000 0.436 444 T N 4.728 119.361 114.554 0.133 0.000 2.795 444 T HA 0.529 4.879 4.350 -0.000 0.000 0.282 444 T C -0.663 174.141 174.700 0.173 0.000 0.980 444 T CA -0.241 61.917 62.100 0.097 0.000 1.012 444 T CB 1.586 70.445 68.868 -0.014 0.000 0.936 444 T HN 0.426 nan 8.240 nan 0.000 0.457 445 V N 5.003 125.035 119.914 0.196 0.000 2.531 445 V HA 0.723 4.843 4.120 -0.000 0.000 0.301 445 V C -1.718 174.527 176.094 0.251 0.000 1.034 445 V CA -0.865 61.582 62.300 0.245 0.000 0.865 445 V CB 1.279 33.249 31.823 0.245 0.000 0.995 445 V HN 0.830 nan 8.190 nan 0.000 0.424 446 F N 4.341 124.315 119.950 0.041 0.000 2.507 446 F HA 0.527 5.054 4.527 -0.000 0.000 0.328 446 F C 0.902 176.717 175.800 0.025 0.000 1.136 446 F CA -0.051 57.940 58.000 -0.015 0.000 0.930 446 F CB 2.623 41.562 39.000 -0.101 0.000 1.166 446 F HN 0.437 nan 8.300 nan 0.000 0.436 447 S N 3.614 119.176 115.700 -0.230 0.000 2.557 447 S HA 0.338 4.808 4.470 -0.000 0.000 0.223 447 S C 0.409 174.974 174.600 -0.057 0.000 0.969 447 S CA 0.101 58.311 58.200 0.016 0.000 0.927 447 S CB 0.093 63.371 63.200 0.130 0.000 0.806 447 S HN 0.605 nan 8.310 nan 0.000 0.489 448 A N 4.005 126.595 122.820 -0.383 0.000 2.582 448 A HA 0.518 4.838 4.320 -0.000 0.000 0.336 448 A C -2.646 174.963 177.584 0.043 0.000 1.445 448 A CA -1.834 50.116 52.037 -0.146 0.000 0.997 448 A CB 0.153 19.043 19.000 -0.183 0.000 1.148 448 A HN 0.108 nan 8.150 nan 0.000 0.514 449 P HA 0.003 nan 4.420 nan 0.000 0.271 449 P C 0.146 177.497 177.300 0.085 0.000 1.216 449 P CA 0.065 63.144 63.100 -0.035 0.000 0.776 449 P CB 0.398 32.007 31.700 -0.153 0.000 0.881 450 N N 1.774 120.530 118.700 0.094 0.000 2.725 450 N HA -0.285 4.455 4.740 -0.000 0.000 0.251 450 N C 0.905 176.534 175.510 0.197 0.000 1.031 450 N CA 0.032 53.151 53.050 0.116 0.000 0.720 450 N CB -0.980 37.557 38.487 0.084 0.000 0.930 450 N HN 0.591 nan 8.380 nan 0.000 0.543 451 Y N -0.525 119.847 120.300 0.119 0.000 2.031 451 Y HA -0.462 4.088 4.550 -0.000 0.000 0.169 451 Y C 1.161 177.117 175.900 0.094 0.000 1.168 451 Y CA 2.267 60.468 58.100 0.168 0.000 0.813 451 Y CB -0.495 38.079 38.460 0.190 0.000 0.648 451 Y HN 0.514 nan 8.280 nan 0.000 0.607 452 C N 1.820 121.049 119.300 -0.117 0.000 2.987 452 C HA 0.203 4.662 4.460 -0.000 0.000 0.262 452 C C -0.310 174.657 174.990 -0.037 0.000 1.531 452 C CA -0.435 58.451 59.018 -0.219 0.000 1.571 452 C CB -0.914 26.570 27.740 -0.428 0.000 2.381 452 C HN 0.691 nan 8.230 nan 0.000 0.519 453 D N 1.568 121.991 120.400 0.039 0.000 2.955 453 D HA -0.244 4.396 4.640 -0.000 0.000 0.226 453 D C 1.254 177.591 176.300 0.061 0.000 1.178 453 D CA 1.965 56.016 54.000 0.086 0.000 0.808 453 D CB -0.685 40.198 40.800 0.139 0.000 1.099 453 D HN 0.884 nan 8.370 nan 0.000 0.421 454 Q N -2.728 117.101 119.800 0.048 0.000 2.330 454 Q HA 0.188 4.528 4.340 -0.000 0.000 0.254 454 Q C 1.775 177.809 176.000 0.057 0.000 0.777 454 Q CA -0.474 55.355 55.803 0.045 0.000 0.972 454 Q CB -0.376 28.385 28.738 0.038 0.000 1.236 454 Q HN 0.101 nan 8.270 nan 0.000 0.508 455 M N 1.790 121.446 119.600 0.094 0.000 2.213 455 M HA 0.138 4.618 4.480 -0.000 0.000 0.263 455 M C 1.232 177.558 176.300 0.042 0.000 1.062 455 M CA 2.181 57.539 55.300 0.097 0.000 1.105 455 M CB -0.548 32.158 32.600 0.175 0.000 1.385 455 M HN 0.619 nan 8.290 nan 0.000 0.417 456 G N 1.411 110.240 108.800 0.048 0.000 2.198 456 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 456 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 456 G C -0.051 174.847 174.900 -0.004 0.000 1.025 456 G CA 0.481 45.591 45.100 0.018 0.000 0.769 456 G HN 0.682 nan 8.290 nan 0.000 0.507 457 N N -0.341 118.363 118.700 0.007 0.000 2.493 457 N HA 0.449 5.189 4.740 -0.000 0.000 0.275 457 N C 0.141 175.621 175.510 -0.050 0.000 1.186 457 N CA -0.364 52.665 53.050 -0.035 0.000 0.978 457 N CB 1.252 39.715 38.487 -0.041 0.000 1.184 457 N HN 0.335 nan 8.380 nan 0.000 0.487 458 K N -0.159 120.185 120.400 -0.093 0.000 2.090 458 K HA 0.596 4.916 4.320 -0.000 0.000 0.250 458 K C -0.255 176.231 176.600 -0.190 0.000 1.004 458 K CA -0.751 55.451 56.287 -0.141 0.000 0.919 458 K CB 1.098 33.526 32.500 -0.119 0.000 1.045 458 K HN 0.750 nan 8.250 nan 0.000 0.471 459 A N 0.442 123.009 122.820 -0.423 0.000 2.389 459 A HA 0.769 5.089 4.320 -0.000 0.000 0.293 459 A C -0.966 176.388 177.584 -0.383 0.000 1.186 459 A CA -0.500 51.227 52.037 -0.516 0.000 0.828 459 A CB 1.459 19.769 19.000 -1.150 0.000 1.369 459 A HN 0.706 nan 8.150 nan 0.000 0.446 460 S N -1.572 114.120 115.700 -0.012 0.000 2.578 460 S HA 0.684 5.154 4.470 -0.000 0.000 0.272 460 S C -1.316 173.549 174.600 0.442 0.000 1.145 460 S CA -0.518 57.841 58.200 0.265 0.000 0.835 460 S CB 0.674 64.009 63.200 0.224 0.000 1.104 460 S HN 1.874 nan 8.310 nan 0.000 0.458 461 Y N -0.228 120.273 120.300 0.334 0.000 2.512 461 Y HA 0.865 5.415 4.550 -0.000 0.000 0.348 461 Y C -1.009 174.955 175.900 0.107 0.000 0.990 461 Y CA -1.528 56.669 58.100 0.161 0.000 1.033 461 Y CB 0.799 39.282 38.460 0.039 0.000 1.259 461 Y HN 0.745 nan 8.280 nan 0.000 0.461 462 I N 3.210 123.913 120.570 0.222 0.000 2.498 462 I HA 0.267 4.437 4.170 -0.000 0.000 0.301 462 I C -0.701 175.529 176.117 0.188 0.000 0.984 462 I CA -0.864 60.477 61.300 0.067 0.000 1.204 462 I CB 1.000 38.982 38.000 -0.031 0.000 1.362 462 I HN 0.629 nan 8.210 nan 0.000 0.471 463 H N 5.503 124.593 119.070 0.033 0.000 2.541 463 H HA 0.490 5.046 4.556 -0.000 0.000 0.316 463 H C -1.150 174.152 175.328 -0.044 0.000 1.043 463 H CA -0.633 55.438 56.048 0.038 0.000 1.232 463 H CB 1.352 31.193 29.762 0.131 0.000 1.406 463 H HN 0.185 nan 8.280 nan 0.000 0.469 464 L N 3.605 124.857 121.223 0.049 0.000 2.313 464 L HA 0.353 4.693 4.340 -0.000 0.000 0.283 464 L C -0.179 176.672 176.870 -0.032 0.000 1.013 464 L CA -0.473 54.370 54.840 0.005 0.000 0.816 464 L CB 1.684 43.754 42.059 0.017 0.000 1.236 464 L HN 0.618 nan 8.230 nan 0.000 0.419 465 Q N 1.444 121.228 119.800 -0.027 0.000 2.312 465 Q HA 0.510 4.850 4.340 -0.000 0.000 0.263 465 Q C 1.067 177.057 176.000 -0.016 0.000 0.995 465 Q CA 0.140 55.920 55.803 -0.039 0.000 0.853 465 Q CB 1.862 30.575 28.738 -0.042 0.000 1.300 465 Q HN 0.819 nan 8.270 nan 0.000 0.448 466 G N 1.181 109.971 108.800 -0.018 0.000 2.469 466 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 466 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 466 G C 1.206 176.106 174.900 -0.000 0.000 1.150 466 G CA 1.218 46.315 45.100 -0.005 0.000 0.763 466 G HN 0.731 nan 8.290 nan 0.000 0.561 467 S N -1.106 114.591 115.700 -0.005 0.000 2.453 467 S HA 0.037 4.507 4.470 -0.000 0.000 0.231 467 S C 0.628 175.230 174.600 0.002 0.000 1.005 467 S CA 1.018 59.216 58.200 -0.002 0.000 0.949 467 S CB 0.288 63.485 63.200 -0.006 0.000 0.774 467 S HN 0.257 nan 8.310 nan 0.000 0.510 468 D N 0.461 120.862 120.400 0.002 0.000 2.328 468 D HA 0.235 4.875 4.640 -0.000 0.000 0.243 468 D C -0.088 176.222 176.300 0.015 0.000 1.324 468 D CA -0.476 53.528 54.000 0.006 0.000 0.966 468 D CB 0.610 41.406 40.800 -0.007 0.000 1.324 468 D HN -0.031 nan 8.370 nan 0.000 0.549 469 L N 2.109 123.359 121.223 0.046 0.000 2.821 469 L HA 0.105 4.445 4.340 -0.000 0.000 0.254 469 L C 1.094 178.046 176.870 0.136 0.000 1.151 469 L CA 0.478 55.372 54.840 0.090 0.000 0.937 469 L CB -1.551 40.575 42.059 0.113 0.000 1.141 469 L HN 0.248 nan 8.230 nan 0.000 0.425 470 R N 2.338 122.855 120.500 0.028 0.000 2.491 470 R HA 0.151 4.491 4.340 -0.000 0.000 0.283 470 R C -2.050 174.165 176.300 -0.143 0.000 1.072 470 R CA -1.114 54.941 56.100 -0.074 0.000 1.048 470 R CB 0.504 30.753 30.300 -0.086 0.000 0.983 470 R HN -0.028 nan 8.270 nan 0.000 0.450 471 P HA -0.013 nan 4.420 nan 0.000 0.271 471 P C -1.328 175.578 177.300 -0.656 0.000 1.226 471 P CA 0.205 63.002 63.100 -0.504 0.000 0.765 471 P CB 0.876 32.127 31.700 -0.748 0.000 0.835 472 Q N 2.870 122.359 119.800 -0.519 0.000 2.506 472 Q HA 0.313 4.653 4.340 -0.000 0.000 0.242 472 Q C -0.574 175.096 176.000 -0.549 0.000 1.060 472 Q CA -0.607 54.943 55.803 -0.421 0.000 0.826 472 Q CB 0.310 28.978 28.738 -0.117 0.000 1.169 472 Q HN 0.385 nan 8.270 nan 0.000 0.521 473 F N 1.855 121.540 119.950 -0.443 0.000 2.529 473 F HA 0.105 4.631 4.527 -0.000 0.000 0.365 473 F C 0.863 176.280 175.800 -0.638 0.000 1.102 473 F CA 0.221 57.875 58.000 -0.576 0.000 1.271 473 F CB 0.527 38.918 39.000 -1.014 0.000 1.120 473 F HN 0.357 nan 8.300 nan 0.000 0.579 474 H N 2.872 121.771 119.070 -0.285 0.000 2.906 474 H HA 0.236 4.792 4.556 -0.000 0.000 0.324 474 H C -0.722 174.412 175.328 -0.322 0.000 0.973 474 H CA -0.626 55.142 56.048 -0.466 0.000 1.321 474 H CB 1.388 30.500 29.762 -1.085 0.000 1.535 474 H HN 0.626 nan 8.280 nan 0.000 0.518 475 Q N 3.183 122.988 119.800 0.009 0.000 2.243 475 Q HA 0.399 4.739 4.340 -0.000 0.000 0.252 475 Q C -0.500 175.626 176.000 0.209 0.000 0.909 475 Q CA -0.559 55.300 55.803 0.093 0.000 0.922 475 Q CB 1.698 30.475 28.738 0.066 0.000 1.215 475 Q HN 0.468 nan 8.270 nan 0.000 0.427 476 F N -1.922 118.052 119.950 0.040 0.000 2.629 476 F HA 0.819 5.346 4.527 -0.000 0.000 0.316 476 F C -0.406 175.436 175.800 0.071 0.000 1.081 476 F CA -0.915 57.131 58.000 0.077 0.000 0.954 476 F CB 1.816 40.902 39.000 0.144 0.000 1.337 476 F HN 0.344 nan 8.300 nan 0.000 0.474 477 T N -0.088 114.575 114.554 0.182 0.000 2.762 477 T HA 0.624 4.974 4.350 -0.000 0.000 0.272 477 T C 1.023 175.786 174.700 0.106 0.000 0.982 477 T CA 0.057 62.182 62.100 0.040 0.000 1.013 477 T CB 1.210 70.105 68.868 0.045 0.000 1.309 477 T HN 1.248 nan 8.240 nan 0.000 0.572 478 A N 0.519 123.376 122.820 0.063 0.000 2.589 478 A HA -0.120 4.200 4.320 -0.000 0.000 0.253 478 A C 0.784 178.445 177.584 0.128 0.000 2.009 478 A CA 2.282 54.370 52.037 0.086 0.000 1.041 478 A CB -1.802 17.244 19.000 0.077 0.000 0.525 478 A HN 1.791 nan 8.150 nan 0.000 0.450 479 V N -0.534 119.457 119.914 0.127 0.000 3.344 479 V HA -0.105 4.015 4.120 -0.000 0.000 0.473 479 V C -2.108 174.078 176.094 0.152 0.000 0.682 479 V CA 0.056 62.437 62.300 0.135 0.000 2.007 479 V CB -1.564 30.349 31.823 0.150 0.000 2.460 479 V HN 0.986 nan 8.190 nan 0.000 0.499 480 P HA 0.275 nan 4.420 nan 0.000 0.268 480 P C -0.718 176.650 177.300 0.114 0.000 1.208 480 P CA 0.262 63.440 63.100 0.130 0.000 0.777 480 P CB 0.592 32.320 31.700 0.048 0.000 0.875 481 H N 0.112 119.094 119.070 -0.147 0.000 2.961 481 H HA 0.489 5.045 4.556 -0.000 0.000 0.371 481 H C -2.605 172.525 175.328 -0.330 0.000 1.190 481 H CA -2.326 53.447 56.048 -0.459 0.000 1.138 481 H CB 0.175 29.744 29.762 -0.322 0.000 1.816 481 H HN 0.218 nan 8.280 nan 0.000 0.551 482 P HA -0.077 nan 4.420 nan 0.000 0.273 482 P C 0.470 177.657 177.300 -0.189 0.000 1.248 482 P CA -0.277 62.676 63.100 -0.245 0.000 0.817 482 P CB 1.038 32.678 31.700 -0.100 0.000 0.995 483 N N -0.868 117.774 118.700 -0.097 0.000 2.260 483 N HA 0.099 4.838 4.740 -0.000 0.000 0.270 483 N C -0.563 174.957 175.510 0.016 0.000 1.281 483 N CA 0.170 53.167 53.050 -0.087 0.000 0.918 483 N CB -0.077 38.373 38.487 -0.061 0.000 1.028 483 N HN 0.267 nan 8.380 nan 0.000 0.482 484 V N 0.196 120.104 119.914 -0.010 0.000 3.136 484 V HA -0.179 3.941 4.120 -0.000 0.000 0.448 484 V C -0.455 175.649 176.094 0.015 0.000 0.682 484 V CA -0.043 62.239 62.300 -0.030 0.000 1.979 484 V CB -1.046 30.722 31.823 -0.091 0.000 2.455 484 V HN 0.685 nan 8.190 nan 0.000 0.492 485 K N 6.375 126.775 120.400 0.001 0.000 2.230 485 K HA 0.413 4.733 4.320 -0.000 0.000 0.253 485 K C -1.930 174.694 176.600 0.040 0.000 1.008 485 K CA -1.109 55.201 56.287 0.038 0.000 0.910 485 K CB 0.476 32.980 32.500 0.008 0.000 0.994 485 K HN 0.523 nan 8.250 nan 0.000 0.495 486 P HA -0.104 nan 4.420 nan 0.000 0.265 486 P C -0.484 176.840 177.300 0.040 0.000 1.193 486 P CA 0.482 63.607 63.100 0.042 0.000 0.765 486 P CB 0.416 32.120 31.700 0.007 0.000 0.823 487 M N 0.518 120.162 119.600 0.073 0.000 2.399 487 M HA -0.237 4.243 4.480 -0.000 0.000 0.191 487 M C 0.776 177.121 176.300 0.076 0.000 0.732 487 M CA 0.595 55.961 55.300 0.110 0.000 0.512 487 M CB -1.865 30.791 32.600 0.094 0.000 1.191 487 M HN 0.507 nan 8.290 nan 0.000 0.894 488 A N -0.956 121.912 122.820 0.080 0.000 2.169 488 A HA 0.181 4.501 4.320 -0.000 0.000 0.212 488 A C 0.435 177.836 177.584 -0.305 0.000 1.153 488 A CA 0.992 52.947 52.037 -0.136 0.000 0.756 488 A CB 0.060 18.912 19.000 -0.247 0.000 0.813 488 A HN 0.637 nan 8.150 nan 0.000 0.471 489 Y N -1.582 118.689 120.300 -0.048 0.000 2.719 489 Y HA 0.622 5.172 4.550 -0.000 0.000 0.335 489 Y C 0.889 176.766 175.900 -0.038 0.000 1.198 489 Y CA -1.255 56.816 58.100 -0.049 0.000 1.274 489 Y CB -0.089 38.341 38.460 -0.050 0.000 1.500 489 Y HN 0.501 nan 8.280 nan 0.000 0.616 490 A N 0.816 123.713 122.820 0.128 0.000 2.435 490 A HA -0.188 4.132 4.320 -0.000 0.000 0.686 490 A C -0.143 177.436 177.584 -0.007 0.000 0.139 490 A CA -0.115 51.944 52.037 0.037 0.000 0.032 490 A CB -1.910 17.116 19.000 0.042 0.000 3.974 490 A HN 1.155 nan 8.150 nan 0.000 0.548 491 N N 1.255 119.936 118.700 -0.032 0.000 2.236 491 N HA 0.203 4.943 4.740 -0.000 0.000 0.238 491 N C 1.176 176.660 175.510 -0.042 0.000 1.244 491 N CA 0.757 53.780 53.050 -0.045 0.000 0.848 491 N CB 0.050 38.506 38.487 -0.053 0.000 1.094 491 N HN 1.591 nan 8.380 nan 0.000 0.448 492 T N -1.397 113.128 114.554 -0.049 0.000 3.077 492 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 492 T C 1.348 176.025 174.700 -0.038 0.000 1.146 492 T CA 0.620 62.693 62.100 -0.045 0.000 1.091 492 T CB -0.441 68.395 68.868 -0.053 0.000 0.892 492 T HN 0.505 nan 8.240 nan 0.000 0.533 493 L N -0.514 120.685 121.223 -0.039 0.000 2.109 493 L HA 0.209 4.549 4.340 -0.000 0.000 0.207 493 L C 2.137 179.011 176.870 0.007 0.000 1.086 493 L CA 0.979 55.808 54.840 -0.019 0.000 0.760 493 L CB -0.200 41.848 42.059 -0.019 0.000 0.910 493 L HN 0.321 nan 8.230 nan 0.000 0.437 494 L N -1.195 120.020 121.223 -0.013 0.000 2.607 494 L HA 0.035 4.375 4.340 -0.000 0.000 0.228 494 L C 1.885 178.769 176.870 0.024 0.000 1.123 494 L CA 0.117 54.951 54.840 -0.009 0.000 0.890 494 L CB -0.010 41.996 42.059 -0.088 0.000 1.103 494 L HN 0.203 nan 8.230 nan 0.000 0.468 495 Q N 0.123 119.930 119.800 0.013 0.000 2.403 495 Q HA 0.141 4.481 4.340 -0.000 0.000 0.203 495 Q C 0.496 176.509 176.000 0.021 0.000 0.932 495 Q CA 0.374 56.187 55.803 0.017 0.000 0.945 495 Q CB 0.401 29.135 28.738 -0.007 0.000 1.045 495 Q HN 0.508 nan 8.270 nan 0.000 0.511 496 L N 0.817 122.055 121.223 0.026 0.000 2.828 496 L HA 0.471 4.811 4.340 -0.000 0.000 0.233 496 L C 0.266 177.175 176.870 0.065 0.000 1.250 496 L CA -0.624 54.235 54.840 0.031 0.000 1.125 496 L CB 0.364 42.431 42.059 0.013 0.000 1.432 496 L HN 0.041 nan 8.230 nan 0.000 0.444 497 G N 0.000 108.847 108.800 0.079 0.000 5.446 497 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 497 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 497 G CA 0.000 45.171 45.100 0.118 0.000 0.502 497 G HN 0.000 nan 8.290 nan 0.000 0.925