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_1 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 LLQLGMM 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 0.000 174.903 174.900 0.005 0.000 0.946 23 G CA 0.000 45.101 45.100 0.001 0.000 0.502 24 A N 1.140 123.965 122.820 0.009 0.000 3.016 24 A HA 0.655 4.975 4.320 -0.000 0.000 0.303 24 A C 0.993 178.591 177.584 0.024 0.000 1.507 24 A CA -0.337 51.709 52.037 0.016 0.000 1.196 24 A CB 0.117 19.128 19.000 0.017 0.000 1.169 24 A HN 0.707 nan 8.150 nan 0.000 0.544 25 L N 1.115 122.351 121.223 0.021 0.000 2.558 25 L HA 0.228 4.568 4.340 -0.000 0.000 0.225 25 L C 1.826 178.723 176.870 0.045 0.000 1.128 25 L CA 1.538 56.395 54.840 0.028 0.000 0.868 25 L CB -0.185 41.880 42.059 0.011 0.000 1.006 25 L HN 0.538 nan 8.230 nan 0.000 0.454 26 K N -0.132 120.289 120.400 0.034 0.000 2.128 26 K HA -0.076 4.244 4.320 -0.000 0.000 0.202 26 K C 2.233 178.854 176.600 0.034 0.000 1.050 26 K CA 1.067 57.373 56.287 0.031 0.000 0.966 26 K CB -0.145 32.367 32.500 0.019 0.000 0.759 26 K HN 0.138 nan 8.250 nan 0.000 0.454 27 R N 0.696 121.216 120.500 0.033 0.000 2.115 27 R HA 0.188 4.528 4.340 -0.000 0.000 0.226 27 R C 1.828 178.159 176.300 0.051 0.000 1.100 27 R CA 1.595 57.713 56.100 0.031 0.000 0.980 27 R CB -0.918 29.397 30.300 0.026 0.000 0.875 27 R HN 0.245 nan 8.270 nan 0.000 0.445 28 A N 0.432 123.302 122.820 0.083 0.000 1.902 28 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 28 A C 1.885 179.582 177.584 0.188 0.000 1.181 28 A CA 1.558 53.691 52.037 0.160 0.000 0.623 28 A CB -0.491 18.615 19.000 0.176 0.000 0.818 28 A HN 0.543 nan 8.150 nan 0.000 0.443 29 E N -0.483 119.808 120.200 0.151 0.000 2.445 29 E HA 0.028 4.378 4.350 -0.000 0.000 0.189 29 E C 1.089 177.687 176.600 -0.003 0.000 1.069 29 E CA -0.031 56.427 56.400 0.096 0.000 0.871 29 E CB -0.004 29.771 29.700 0.125 0.000 0.991 29 E HN 0.711 nan 8.360 nan 0.000 0.481 30 E N -0.388 119.805 120.200 -0.012 0.000 2.400 30 E HA 0.023 4.373 4.350 -0.000 0.000 0.195 30 E C 1.267 177.808 176.600 -0.097 0.000 1.012 30 E CA 0.262 56.636 56.400 -0.043 0.000 0.875 30 E CB 0.433 30.121 29.700 -0.021 0.000 0.859 30 E HN 0.339 nan 8.360 nan 0.000 0.498 31 L N 0.353 121.516 121.223 -0.100 0.000 2.640 31 L HA 0.164 4.504 4.340 -0.000 0.000 0.230 31 L C 1.951 178.654 176.870 -0.278 0.000 1.123 31 L CA 0.127 54.878 54.840 -0.148 0.000 0.900 31 L CB 0.184 42.229 42.059 -0.023 0.000 1.146 31 L HN -0.094 nan 8.230 nan 0.000 0.484 32 K N 0.118 120.347 120.400 -0.286 0.000 2.417 32 K HA 0.071 4.391 4.320 -0.000 0.000 0.196 32 K C 0.539 177.035 176.600 -0.172 0.000 1.023 32 K CA 0.590 56.677 56.287 -0.333 0.000 1.122 32 K CB 0.324 32.599 32.500 -0.375 0.000 0.850 32 K HN 0.088 nan 8.250 nan 0.000 0.521 33 T N -0.970 113.461 114.554 -0.206 0.000 3.131 33 T HA 0.005 4.355 4.350 -0.000 0.000 0.283 33 T C 0.723 175.260 174.700 -0.272 0.000 0.906 33 T CA -0.307 61.694 62.100 -0.165 0.000 0.882 33 T CB 0.546 69.356 68.868 -0.097 0.000 1.208 33 T HN 0.172 nan 8.240 nan 0.000 0.561 34 Q N 0.411 119.957 119.800 -0.424 0.000 2.247 34 Q HA 0.517 4.857 4.340 -0.000 0.000 0.204 34 Q C 1.282 176.630 176.000 -1.087 0.000 0.872 34 Q CA 0.225 55.591 55.803 -0.728 0.000 0.951 34 Q CB 0.260 28.565 28.738 -0.721 0.000 1.099 34 Q HN 0.440 nan 8.270 nan 0.000 0.501 35 A N -0.121 122.218 122.820 -0.801 0.000 2.010 35 A HA 0.106 4.426 4.320 -0.000 0.000 0.193 35 A C 1.377 178.455 177.584 -0.843 0.000 1.659 35 A CA -0.093 51.353 52.037 -0.984 0.000 1.175 35 A CB -0.030 18.157 19.000 -1.355 0.000 1.301 35 A HN 0.261 nan 8.150 nan 0.000 0.448 36 N N 0.543 118.951 118.700 -0.486 0.000 2.461 36 N HA -0.072 4.668 4.740 -0.000 0.000 0.188 36 N C 0.590 176.125 175.510 0.042 0.000 1.134 36 N CA 1.078 54.124 53.050 -0.006 0.000 0.878 36 N CB 0.181 38.709 38.487 0.068 0.000 0.972 36 N HN 0.628 nan 8.380 nan 0.000 0.456 37 D N -0.873 119.496 120.400 -0.052 0.000 2.840 37 D HA -0.042 4.598 4.640 -0.000 0.000 0.277 37 D C 1.282 177.706 176.300 0.208 0.000 1.066 37 D CA 0.210 54.248 54.000 0.064 0.000 0.979 37 D CB -0.344 40.464 40.800 0.014 0.000 1.157 37 D HN 0.262 nan 8.370 nan 0.000 0.466 38 Y N -0.027 120.206 120.300 -0.112 0.000 2.651 38 Y HA -0.145 4.405 4.550 -0.000 0.000 0.296 38 Y C 1.999 177.863 175.900 -0.059 0.000 1.150 38 Y CA -0.088 57.942 58.100 -0.117 0.000 1.348 38 Y CB -0.118 38.249 38.460 -0.154 0.000 0.983 38 Y HN 0.020 nan 8.280 nan 0.000 0.555 39 F N 1.219 121.222 119.950 0.089 0.000 2.558 39 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 39 F C 1.719 177.590 175.800 0.118 0.000 1.119 39 F CA 0.955 59.057 58.000 0.170 0.000 1.451 39 F CB -0.037 39.122 39.000 0.264 0.000 1.091 39 F HN -0.165 nan 8.300 nan 0.000 0.563 40 K N -0.003 120.471 120.400 0.123 0.000 2.098 40 K HA 0.135 4.455 4.320 -0.000 0.000 0.203 40 K C 1.852 178.389 176.600 -0.106 0.000 1.051 40 K CA 0.915 57.219 56.287 0.028 0.000 0.957 40 K CB -0.366 32.180 32.500 0.076 0.000 0.738 40 K HN 0.152 nan 8.250 nan 0.000 0.447 41 A N 1.611 124.352 122.820 -0.131 0.000 2.265 41 A HA -0.005 4.315 4.320 -0.000 0.000 0.213 41 A C -0.112 177.277 177.584 -0.325 0.000 1.255 41 A CA 0.289 52.205 52.037 -0.202 0.000 0.862 41 A CB -0.627 18.239 19.000 -0.223 0.000 0.852 41 A HN 0.315 nan 8.150 nan 0.000 0.484 42 K N -0.329 119.780 120.400 -0.486 0.000 3.016 42 K HA -0.182 4.138 4.320 -0.000 0.000 0.262 42 K C -0.380 175.604 176.600 -1.028 0.000 1.043 42 K CA 0.978 56.705 56.287 -0.933 0.000 0.761 42 K CB -1.085 31.124 32.500 -0.486 0.000 1.230 42 K HN 0.556 nan 8.250 nan 0.000 0.485 43 D N 0.157 120.150 120.400 -0.679 0.000 2.638 43 D HA 0.091 4.731 4.640 -0.000 0.000 0.245 43 D C 0.437 176.606 176.300 -0.219 0.000 1.176 43 D CA -0.387 53.390 54.000 -0.371 0.000 0.996 43 D CB 0.072 40.745 40.800 -0.212 0.000 1.012 43 D HN 0.129 nan 8.370 nan 0.000 0.515 44 Y N 0.492 120.804 120.300 0.019 0.000 2.421 44 Y HA -0.033 4.517 4.550 -0.000 0.000 0.292 44 Y C 2.120 178.063 175.900 0.072 0.000 1.136 44 Y CA 0.420 58.566 58.100 0.076 0.000 1.255 44 Y CB -0.101 38.388 38.460 0.048 0.000 0.991 44 Y HN 0.240 nan 8.280 nan 0.000 0.552 45 E N 0.031 120.320 120.200 0.148 0.000 2.106 45 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 45 E C 1.796 178.467 176.600 0.119 0.000 0.984 45 E CA 0.961 57.424 56.400 0.105 0.000 0.806 45 E CB -0.181 29.544 29.700 0.041 0.000 0.750 45 E HN 0.336 nan 8.360 nan 0.000 0.458 46 N N -0.552 118.246 118.700 0.163 0.000 2.336 46 N HA 0.028 4.768 4.740 -0.000 0.000 0.177 46 N C 1.546 177.211 175.510 0.258 0.000 1.018 46 N CA 0.949 54.170 53.050 0.285 0.000 0.878 46 N CB -0.067 38.706 38.487 0.476 0.000 0.997 46 N HN 0.134 nan 8.380 nan 0.000 0.433 47 A N 1.746 124.679 122.820 0.189 0.000 1.892 47 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 47 A C 2.277 179.871 177.584 0.017 0.000 1.188 47 A CA 1.080 53.147 52.037 0.049 0.000 0.631 47 A CB -0.709 18.482 19.000 0.319 0.000 0.822 47 A HN 0.195 nan 8.150 nan 0.000 0.447 48 I N -0.646 120.005 120.570 0.136 0.000 2.113 48 I HA -0.223 3.946 4.170 -0.000 0.000 0.238 48 I C 2.062 178.205 176.117 0.043 0.000 1.070 48 I CA 1.298 62.643 61.300 0.076 0.000 1.332 48 I CB -0.311 37.681 38.000 -0.015 0.000 1.044 48 I HN 0.137 nan 8.210 nan 0.000 0.402 49 K N 0.376 120.787 120.400 0.018 0.000 2.442 49 K HA -0.146 4.174 4.320 -0.000 0.000 0.200 49 K C 1.662 178.079 176.600 -0.305 0.000 1.045 49 K CA 1.524 57.745 56.287 -0.111 0.000 0.937 49 K CB -0.424 31.995 32.500 -0.134 0.000 0.757 49 K HN 0.318 nan 8.250 nan 0.000 0.474 50 F N -1.713 118.136 119.950 -0.167 0.000 2.559 50 F HA 0.105 4.632 4.527 -0.000 0.000 0.286 50 F C 1.949 177.606 175.800 -0.237 0.000 1.108 50 F CA -0.086 57.762 58.000 -0.254 0.000 1.436 50 F CB -0.153 38.590 39.000 -0.428 0.000 1.130 50 F HN -0.047 nan 8.300 nan 0.000 0.584 51 Y N -0.358 119.921 120.300 -0.036 0.000 2.293 51 Y HA -0.241 4.309 4.550 -0.000 0.000 0.291 51 Y C 2.586 178.406 175.900 -0.133 0.000 1.137 51 Y CA 1.102 59.116 58.100 -0.143 0.000 1.202 51 Y CB -0.268 38.097 38.460 -0.157 0.000 0.990 51 Y HN -0.064 nan 8.280 nan 0.000 0.537 52 S N -0.046 115.684 115.700 0.051 0.000 2.343 52 S HA -0.265 4.205 4.470 -0.000 0.000 0.219 52 S C 1.814 176.396 174.600 -0.030 0.000 1.033 52 S CA 1.388 59.583 58.200 -0.009 0.000 1.014 52 S CB -0.442 62.749 63.200 -0.016 0.000 0.915 52 S HN 0.479 nan 8.310 nan 0.000 0.435 53 Q N 0.596 120.351 119.800 -0.075 0.000 2.152 53 Q HA -0.126 4.214 4.340 -0.000 0.000 0.206 53 Q C 2.399 178.399 176.000 -0.000 0.000 0.985 53 Q CA 1.496 57.256 55.803 -0.072 0.000 0.863 53 Q CB -0.362 28.285 28.738 -0.152 0.000 0.904 53 Q HN 0.608 nan 8.270 nan 0.000 0.422 54 A N 0.503 123.337 122.820 0.024 0.000 1.930 54 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 54 A C 1.936 179.664 177.584 0.239 0.000 1.175 54 A CA 0.929 53.028 52.037 0.103 0.000 0.627 54 A CB -0.370 18.578 19.000 -0.088 0.000 0.815 54 A HN 0.261 nan 8.150 nan 0.000 0.443 55 I N -0.040 120.611 120.570 0.135 0.000 2.202 55 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 55 I C 2.437 178.560 176.117 0.010 0.000 1.091 55 I CA 1.846 63.154 61.300 0.013 0.000 1.368 55 I CB -1.299 36.584 38.000 -0.195 0.000 1.058 55 I HN 0.581 nan 8.210 nan 0.000 0.410 56 E N 1.044 121.250 120.200 0.010 0.000 2.118 56 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 56 E C 2.394 179.004 176.600 0.017 0.000 0.992 56 E CA 1.194 57.599 56.400 0.009 0.000 0.804 56 E CB 0.054 29.751 29.700 -0.005 0.000 0.741 56 E HN 0.433 nan 8.360 nan 0.000 0.458 57 L N -0.005 121.238 121.223 0.032 0.000 2.007 57 L HA -0.056 4.284 4.340 -0.000 0.000 0.205 57 L C 1.574 178.457 176.870 0.021 0.000 1.073 57 L CA 0.921 55.780 54.840 0.032 0.000 0.744 57 L CB -0.144 41.945 42.059 0.051 0.000 0.898 57 L HN 0.106 nan 8.230 nan 0.000 0.435 58 N N 0.875 119.590 118.700 0.025 0.000 2.696 58 N HA 0.182 4.922 4.740 -0.000 0.000 0.246 58 N C -2.259 173.188 175.510 -0.104 0.000 1.057 58 N CA -1.391 51.626 53.050 -0.055 0.000 0.867 58 N CB 1.427 39.851 38.487 -0.106 0.000 1.141 58 N HN -0.062 nan 8.380 nan 0.000 0.517 59 P HA 0.103 nan 4.420 nan 0.000 0.244 59 P C -0.171 177.188 177.300 0.099 0.000 1.632 59 P CA 0.054 63.194 63.100 0.066 0.000 0.944 59 P CB -0.060 31.694 31.700 0.091 0.000 1.569 60 S N -2.728 112.954 115.700 -0.031 0.000 2.847 60 S HA 0.127 4.597 4.470 -0.000 0.000 0.254 60 S C 0.478 175.002 174.600 -0.127 0.000 1.039 60 S CA -0.501 57.665 58.200 -0.057 0.000 1.113 60 S CB -0.470 62.684 63.200 -0.076 0.000 1.092 60 S HN -0.027 nan 8.310 nan 0.000 0.620 61 N N 2.031 120.587 118.700 -0.239 0.000 2.420 61 N HA 0.482 5.222 4.740 -0.000 0.000 0.249 61 N C 1.132 176.535 175.510 -0.179 0.000 1.033 61 N CA 0.433 53.263 53.050 -0.366 0.000 0.944 61 N CB 1.521 39.449 38.487 -0.931 0.000 1.113 61 N HN 0.295 nan 8.380 nan 0.000 0.502 62 A N 5.286 127.980 122.820 -0.211 0.000 1.940 62 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 62 A C 2.115 179.451 177.584 -0.414 0.000 1.176 62 A CA 1.045 52.897 52.037 -0.307 0.000 0.631 62 A CB -0.423 18.260 19.000 -0.529 0.000 0.814 62 A HN 0.815 nan 8.150 nan 0.000 0.446 63 I N -1.661 118.673 120.570 -0.394 0.000 2.127 63 I HA -0.324 3.846 4.170 -0.000 0.000 0.241 63 I C 2.398 178.531 176.117 0.027 0.000 1.075 63 I CA 1.665 62.860 61.300 -0.176 0.000 1.334 63 I CB -0.682 37.347 38.000 0.048 0.000 1.040 63 I HN 0.371 nan 8.210 nan 0.000 0.405 64 Y N 0.360 120.539 120.300 -0.201 0.000 2.096 64 Y HA -0.313 4.237 4.550 -0.000 0.000 0.278 64 Y C 2.569 178.219 175.900 -0.418 0.000 1.192 64 Y CA 1.409 59.326 58.100 -0.304 0.000 1.143 64 Y CB -1.591 36.697 38.460 -0.285 0.000 0.963 64 Y HN 0.181 nan 8.280 nan 0.000 0.505 65 Y N -0.910 119.368 120.300 -0.036 0.000 2.200 65 Y HA -0.079 4.471 4.550 -0.000 0.000 0.290 65 Y C 2.710 178.565 175.900 -0.075 0.000 1.137 65 Y CA 1.149 59.211 58.100 -0.063 0.000 1.163 65 Y CB -0.997 37.426 38.460 -0.062 0.000 0.988 65 Y HN 0.086 nan 8.280 nan 0.000 0.518 66 G N 0.115 108.984 108.800 0.115 0.000 2.440 66 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 66 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 66 G C 1.576 176.465 174.900 -0.017 0.000 1.154 66 G CA 1.359 46.581 45.100 0.202 0.000 0.767 66 G HN 0.306 nan 8.290 nan 0.000 0.552 67 N N 0.341 118.888 118.700 -0.256 0.000 2.109 67 N HA -0.060 4.680 4.740 -0.000 0.000 0.188 67 N C 2.140 177.283 175.510 -0.613 0.000 1.034 67 N CA 0.844 53.553 53.050 -0.568 0.000 0.846 67 N CB -0.493 37.405 38.487 -0.982 0.000 1.010 67 N HN 0.317 nan 8.380 nan 0.000 0.425 68 R N 0.732 120.801 120.500 -0.718 0.000 2.170 68 R HA -0.069 4.271 4.340 -0.000 0.000 0.242 68 R C 2.171 178.363 176.300 -0.179 0.000 1.145 68 R CA 1.219 57.071 56.100 -0.414 0.000 0.984 68 R CB -0.143 30.002 30.300 -0.259 0.000 0.869 68 R HN 0.120 nan 8.270 nan 0.000 0.455 69 S N -0.037 115.663 115.700 -0.001 0.000 2.357 69 S HA -0.096 4.374 4.470 -0.000 0.000 0.221 69 S C 1.759 176.456 174.600 0.160 0.000 1.031 69 S CA 0.849 59.168 58.200 0.198 0.000 0.982 69 S CB -0.163 63.137 63.200 0.167 0.000 0.853 69 S HN 0.345 nan 8.310 nan 0.000 0.458 70 L N 1.993 123.238 121.223 0.038 0.000 2.046 70 L HA 0.172 4.512 4.340 -0.000 0.000 0.208 70 L C 2.521 179.482 176.870 0.151 0.000 1.077 70 L CA 1.961 56.847 54.840 0.078 0.000 0.747 70 L CB -1.211 40.821 42.059 -0.045 0.000 0.896 70 L HN 0.352 nan 8.230 nan 0.000 0.432 71 A N -1.715 121.170 122.820 0.109 0.000 1.972 71 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 71 A C 2.165 179.760 177.584 0.018 0.000 1.169 71 A CA 1.759 53.906 52.037 0.182 0.000 0.635 71 A CB -0.972 18.154 19.000 0.209 0.000 0.810 71 A HN 0.592 nan 8.150 nan 0.000 0.446 72 Y N -1.023 119.343 120.300 0.109 0.000 2.337 72 Y HA -0.086 4.464 4.550 -0.000 0.000 0.293 72 Y C 2.260 178.161 175.900 0.000 0.000 1.123 72 Y CA 0.141 58.283 58.100 0.070 0.000 1.201 72 Y CB 0.055 38.596 38.460 0.135 0.000 1.011 72 Y HN 0.162 nan 8.280 nan 0.000 0.545 73 L N 0.051 121.402 121.223 0.213 0.000 1.994 73 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 73 L C 2.251 179.159 176.870 0.063 0.000 1.071 73 L CA 1.719 56.682 54.840 0.204 0.000 0.745 73 L CB -1.075 41.129 42.059 0.242 0.000 0.892 73 L HN 0.234 nan 8.230 nan 0.000 0.431 74 R N -0.304 120.153 120.500 -0.072 0.000 2.193 74 R HA -0.090 4.250 4.340 -0.000 0.000 0.229 74 R C 1.775 177.946 176.300 -0.215 0.000 1.110 74 R CA 1.398 57.327 56.100 -0.286 0.000 0.988 74 R CB -1.233 28.495 30.300 -0.954 0.000 0.871 74 R HN 0.578 nan 8.270 nan 0.000 0.458 75 T N -3.148 111.326 114.554 -0.132 0.000 3.105 75 T HA 0.205 4.555 4.350 -0.000 0.000 0.253 75 T C 0.269 174.886 174.700 -0.138 0.000 1.047 75 T CA -0.235 61.830 62.100 -0.057 0.000 0.944 75 T CB 0.181 69.072 68.868 0.038 0.000 1.016 75 T HN 0.244 nan 8.240 nan 0.000 0.544 76 E N -1.007 119.024 120.200 -0.283 0.000 3.286 76 E HA -0.164 4.186 4.350 -0.000 0.000 0.292 76 E C -0.523 175.617 176.600 -0.767 0.000 0.928 76 E CA 0.395 56.367 56.400 -0.713 0.000 0.982 76 E CB -2.206 27.279 29.700 -0.357 0.000 1.500 76 E HN 0.658 nan 8.360 nan 0.000 0.441 77 C N 1.556 120.612 119.300 -0.408 0.000 2.865 77 C HA 0.188 4.648 4.460 -0.000 0.000 0.545 77 C C 1.609 176.495 174.990 -0.174 0.000 1.154 77 C CA -0.489 58.367 59.018 -0.271 0.000 1.375 77 C CB -2.039 25.620 27.740 -0.135 0.000 1.627 77 C HN 0.386 nan 8.230 nan 0.000 0.623 78 Y N 1.188 121.531 120.300 0.071 0.000 2.139 78 Y HA -0.227 4.323 4.550 -0.000 0.000 0.282 78 Y C 2.552 178.482 175.900 0.050 0.000 1.179 78 Y CA 1.272 59.427 58.100 0.092 0.000 1.161 78 Y CB -0.446 38.092 38.460 0.131 0.000 0.970 78 Y HN 0.601 nan 8.280 nan 0.000 0.511 79 G N -0.461 108.418 108.800 0.132 0.000 2.552 79 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.216 79 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.216 79 G C 1.361 176.344 174.900 0.139 0.000 1.240 79 G CA 1.205 46.361 45.100 0.094 0.000 0.796 79 G HN 0.504 nan 8.290 nan 0.000 0.568 80 Y N 1.223 121.391 120.300 -0.219 0.000 2.193 80 Y HA -0.214 4.336 4.550 -0.000 0.000 0.285 80 Y C 3.345 179.116 175.900 -0.214 0.000 1.166 80 Y CA 0.379 58.231 58.100 -0.413 0.000 1.181 80 Y CB -0.140 37.625 38.460 -1.158 0.000 0.976 80 Y HN 0.315 nan 8.280 nan 0.000 0.520 81 A N 0.123 123.015 122.820 0.119 0.000 1.908 81 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 81 A C 2.107 179.809 177.584 0.197 0.000 1.181 81 A CA 1.730 53.934 52.037 0.280 0.000 0.627 81 A CB -0.920 18.274 19.000 0.322 0.000 0.818 81 A HN 0.460 nan 8.150 nan 0.000 0.445 82 L N -0.034 121.279 121.223 0.150 0.000 2.093 82 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 82 L C 2.334 179.240 176.870 0.059 0.000 1.085 82 L CA 2.195 57.090 54.840 0.093 0.000 0.755 82 L CB -1.084 41.019 42.059 0.074 0.000 0.904 82 L HN 0.287 nan 8.230 nan 0.000 0.435 83 G N -0.956 107.880 108.800 0.060 0.000 2.484 83 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.215 83 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.215 83 G C 1.359 176.278 174.900 0.031 0.000 1.219 83 G CA 0.830 45.941 45.100 0.018 0.000 0.791 83 G HN 0.432 nan 8.290 nan 0.000 0.550 84 D N 0.920 121.392 120.400 0.120 0.000 2.149 84 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 84 D C 2.834 179.202 176.300 0.112 0.000 0.990 84 D CA 1.242 55.366 54.000 0.205 0.000 0.839 84 D CB -0.140 40.854 40.800 0.324 0.000 0.948 84 D HN 0.297 nan 8.370 nan 0.000 0.460 85 A N 0.578 123.452 122.820 0.089 0.000 1.858 85 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 85 A C 2.437 179.992 177.584 -0.048 0.000 1.190 85 A CA 2.079 54.140 52.037 0.040 0.000 0.617 85 A CB -1.021 18.006 19.000 0.044 0.000 0.827 85 A HN 0.151 nan 8.150 nan 0.000 0.443 86 T N -0.671 113.848 114.554 -0.058 0.000 2.635 86 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 86 T C 2.166 176.774 174.700 -0.154 0.000 1.040 86 T CA 2.078 64.117 62.100 -0.100 0.000 1.156 86 T CB -0.278 68.546 68.868 -0.074 0.000 0.863 86 T HN 0.483 nan 8.240 nan 0.000 0.430 87 R N 1.550 121.935 120.500 -0.191 0.000 2.091 87 R HA 0.044 4.383 4.340 -0.000 0.000 0.238 87 R C 2.299 178.370 176.300 -0.382 0.000 1.136 87 R CA 1.856 57.746 56.100 -0.349 0.000 0.959 87 R CB -1.043 28.922 30.300 -0.559 0.000 0.856 87 R HN 0.368 nan 8.270 nan 0.000 0.437 88 A N 0.187 122.855 122.820 -0.253 0.000 1.972 88 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 88 A C 2.232 179.710 177.584 -0.175 0.000 1.169 88 A CA 1.576 53.510 52.037 -0.173 0.000 0.635 88 A CB -0.530 18.481 19.000 0.018 0.000 0.810 88 A HN 0.391 nan 8.150 nan 0.000 0.446 89 I N -0.681 119.768 120.570 -0.202 0.000 2.761 89 I HA -0.173 3.996 4.170 -0.000 0.000 0.261 89 I C 2.236 178.248 176.117 -0.175 0.000 1.198 89 I CA 1.049 62.185 61.300 -0.274 0.000 1.482 89 I CB -0.318 37.436 38.000 -0.410 0.000 1.100 89 I HN 0.428 nan 8.210 nan 0.000 0.445 90 E N 0.986 121.083 120.200 -0.170 0.000 2.086 90 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 90 E C 1.933 178.456 176.600 -0.128 0.000 0.975 90 E CA 0.811 57.132 56.400 -0.133 0.000 0.813 90 E CB 0.017 29.629 29.700 -0.147 0.000 0.768 90 E HN 0.433 nan 8.360 nan 0.000 0.457 91 L N 0.976 122.096 121.223 -0.172 0.000 2.650 91 L HA 0.068 4.408 4.340 -0.000 0.000 0.235 91 L C 0.194 176.991 176.870 -0.122 0.000 1.149 91 L CA 0.291 55.039 54.840 -0.153 0.000 0.887 91 L CB -0.023 41.919 42.059 -0.194 0.000 1.021 91 L HN 0.052 nan 8.230 nan 0.000 0.441 92 D N -0.429 119.914 120.400 -0.095 0.000 2.085 92 D HA 0.000 4.640 4.640 -0.000 0.000 0.147 92 D C -0.014 176.296 176.300 0.017 0.000 1.121 92 D CA -0.195 53.782 54.000 -0.039 0.000 0.941 92 D CB 0.798 41.561 40.800 -0.063 0.000 2.846 92 D HN -0.085 nan 8.370 nan 0.000 0.517 93 K N 1.474 121.912 120.400 0.063 0.000 2.487 93 K HA 0.074 4.394 4.320 -0.000 0.000 0.192 93 K C 1.009 177.765 176.600 0.260 0.000 1.027 93 K CA 0.210 56.595 56.287 0.163 0.000 1.054 93 K CB 0.623 33.203 32.500 0.133 0.000 0.824 93 K HN 0.078 nan 8.250 nan 0.000 0.510 94 K N 0.063 120.576 120.400 0.188 0.000 2.397 94 K HA 0.036 4.356 4.320 -0.000 0.000 0.202 94 K C -0.338 176.408 176.600 0.242 0.000 1.022 94 K CA -0.101 56.297 56.287 0.184 0.000 1.141 94 K CB 0.106 32.673 32.500 0.113 0.000 0.857 94 K HN 0.058 nan 8.250 nan 0.000 0.514 95 Y N 2.860 123.218 120.300 0.095 0.000 2.632 95 Y HA 0.075 4.625 4.550 -0.000 0.000 0.336 95 Y C 1.230 177.202 175.900 0.119 0.000 1.237 95 Y CA -1.242 56.890 58.100 0.053 0.000 1.595 95 Y CB -0.261 38.179 38.460 -0.034 0.000 1.508 95 Y HN -0.116 nan 8.280 nan 0.000 0.480 96 I N 2.355 122.951 120.570 0.043 0.000 2.185 96 I HA -0.351 3.818 4.170 -0.000 0.000 0.246 96 I C 2.095 178.145 176.117 -0.112 0.000 1.088 96 I CA 1.224 62.541 61.300 0.027 0.000 1.347 96 I CB -0.557 37.447 38.000 0.007 0.000 1.041 96 I HN 0.479 nan 8.210 nan 0.000 0.415 97 K N 0.799 120.966 120.400 -0.388 0.000 2.034 97 K HA -0.183 4.137 4.320 -0.000 0.000 0.214 97 K C 2.173 178.594 176.600 -0.299 0.000 1.051 97 K CA 1.661 57.708 56.287 -0.400 0.000 0.931 97 K CB -1.264 30.711 32.500 -0.875 0.000 0.715 97 K HN 0.450 nan 8.250 nan 0.000 0.446 98 G N 0.445 108.957 108.800 -0.480 0.000 2.469 98 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 98 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 98 G C 1.441 176.237 174.900 -0.173 0.000 1.150 98 G CA 0.997 46.048 45.100 -0.082 0.000 0.763 98 G HN 0.260 nan 8.290 nan 0.000 0.561 99 Y N -0.619 119.617 120.300 -0.108 0.000 2.200 99 Y HA -0.010 4.540 4.550 -0.000 0.000 0.290 99 Y C 2.618 178.418 175.900 -0.165 0.000 1.137 99 Y CA 1.137 59.133 58.100 -0.174 0.000 1.163 99 Y CB -0.550 37.740 38.460 -0.283 0.000 0.988 99 Y HN 0.291 nan 8.280 nan 0.000 0.518 100 Y N -0.336 120.007 120.300 0.072 0.000 2.133 100 Y HA -0.231 4.319 4.550 -0.000 0.000 0.287 100 Y C 2.524 178.431 175.900 0.012 0.000 1.134 100 Y CA 0.701 58.826 58.100 0.041 0.000 1.133 100 Y CB -0.132 38.369 38.460 0.068 0.000 0.987 100 Y HN -0.120 nan 8.280 nan 0.000 0.502 101 R N 0.309 120.919 120.500 0.184 0.000 2.117 101 R HA -0.226 4.114 4.340 -0.000 0.000 0.243 101 R C 2.182 178.539 176.300 0.096 0.000 1.143 101 R CA 1.632 57.807 56.100 0.126 0.000 0.968 101 R CB -0.694 29.665 30.300 0.099 0.000 0.863 101 R HN 0.385 nan 8.270 nan 0.000 0.444 102 R N 0.533 121.059 120.500 0.044 0.000 2.115 102 R HA -0.000 4.340 4.340 -0.000 0.000 0.226 102 R C 2.170 178.457 176.300 -0.022 0.000 1.100 102 R CA 1.098 57.204 56.100 0.010 0.000 0.980 102 R CB -0.114 30.165 30.300 -0.035 0.000 0.875 102 R HN 0.199 nan 8.270 nan 0.000 0.445 103 A N 1.043 123.819 122.820 -0.073 0.000 1.858 103 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 103 A C 2.405 179.963 177.584 -0.044 0.000 1.190 103 A CA 1.696 53.610 52.037 -0.205 0.000 0.617 103 A CB -1.063 17.601 19.000 -0.559 0.000 0.827 103 A HN 0.504 nan 8.150 nan 0.000 0.443 104 A N -0.432 122.421 122.820 0.055 0.000 1.917 104 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 104 A C 2.457 180.074 177.584 0.055 0.000 1.182 104 A CA 2.404 54.498 52.037 0.094 0.000 0.633 104 A CB -1.051 18.033 19.000 0.139 0.000 0.819 104 A HN 0.487 nan 8.150 nan 0.000 0.448 105 S N 0.463 116.212 115.700 0.082 0.000 2.353 105 S HA -0.185 4.285 4.470 -0.000 0.000 0.222 105 S C 1.951 176.558 174.600 0.012 0.000 1.035 105 S CA 1.391 59.652 58.200 0.101 0.000 1.025 105 S CB -0.531 62.747 63.200 0.130 0.000 0.902 105 S HN 0.691 nan 8.310 nan 0.000 0.440 106 N N 1.337 120.032 118.700 -0.008 0.000 2.084 106 N HA -0.043 4.697 4.740 -0.000 0.000 0.190 106 N C 1.768 177.254 175.510 -0.039 0.000 1.030 106 N CA 1.117 54.145 53.050 -0.036 0.000 0.849 106 N CB -0.433 38.016 38.487 -0.064 0.000 1.012 106 N HN 0.326 nan 8.380 nan 0.000 0.423 107 M N 1.117 120.703 119.600 -0.024 0.000 2.163 107 M HA -0.183 4.297 4.480 -0.000 0.000 0.258 107 M C 2.356 178.598 176.300 -0.097 0.000 1.071 107 M CA 1.537 56.828 55.300 -0.016 0.000 1.093 107 M CB -1.212 31.402 32.600 0.023 0.000 1.285 107 M HN 0.134 nan 8.290 nan 0.000 0.420 108 A N 0.333 123.028 122.820 -0.209 0.000 1.958 108 A HA -0.177 4.143 4.320 -0.000 0.000 0.221 108 A C 2.107 179.562 177.584 -0.215 0.000 1.178 108 A CA 1.686 53.471 52.037 -0.421 0.000 0.642 108 A CB -1.062 17.151 19.000 -1.311 0.000 0.816 108 A HN 0.566 nan 8.150 nan 0.000 0.453 109 L N -1.775 119.379 121.223 -0.115 0.000 2.554 109 L HA 0.203 4.542 4.340 -0.000 0.000 0.226 109 L C 1.846 178.748 176.870 0.054 0.000 1.137 109 L CA 0.514 55.364 54.840 0.018 0.000 0.863 109 L CB -0.325 41.743 42.059 0.015 0.000 0.985 109 L HN 0.604 nan 8.230 nan 0.000 0.451 110 G N 0.484 109.307 108.800 0.039 0.000 2.217 110 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.246 110 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.246 110 G C 0.344 175.366 174.900 0.204 0.000 0.990 110 G CA 0.078 45.247 45.100 0.114 0.000 0.627 110 G HN 0.511 nan 8.290 nan 0.000 0.522 111 K N 1.804 122.232 120.400 0.047 0.000 2.163 111 K HA 0.370 4.690 4.320 -0.000 0.000 0.267 111 K C 1.523 178.008 176.600 -0.192 0.000 1.098 111 K CA 0.202 56.379 56.287 -0.184 0.000 1.062 111 K CB -0.340 32.021 32.500 -0.231 0.000 1.033 111 K HN 0.402 nan 8.250 nan 0.000 0.396 112 F N 1.465 121.423 119.950 0.014 0.000 2.005 112 F HA -0.253 4.274 4.527 -0.000 0.000 0.297 112 F C 2.087 177.902 175.800 0.025 0.000 1.175 112 F CA 0.881 58.893 58.000 0.020 0.000 1.192 112 F CB -0.905 38.106 39.000 0.018 0.000 0.953 112 F HN 0.220 nan 8.300 nan 0.000 0.504 113 R N 0.993 121.424 120.500 -0.114 0.000 2.083 113 R HA -0.075 4.265 4.340 -0.000 0.000 0.237 113 R C 2.555 178.792 176.300 -0.104 0.000 1.137 113 R CA 1.359 57.429 56.100 -0.050 0.000 0.951 113 R CB -1.173 29.099 30.300 -0.046 0.000 0.851 113 R HN 0.487 nan 8.270 nan 0.000 0.434 114 A N 1.379 124.064 122.820 -0.225 0.000 1.958 114 A HA -0.232 4.088 4.320 -0.000 0.000 0.221 114 A C 2.354 179.877 177.584 -0.101 0.000 1.178 114 A CA 2.052 53.997 52.037 -0.152 0.000 0.642 114 A CB -0.657 18.231 19.000 -0.187 0.000 0.816 114 A HN 0.464 nan 8.150 nan 0.000 0.453 115 A N -1.179 121.588 122.820 -0.089 0.000 1.930 115 A HA 0.181 4.501 4.320 -0.000 0.000 0.215 115 A C 2.045 179.590 177.584 -0.065 0.000 1.176 115 A CA 1.359 53.332 52.037 -0.107 0.000 0.632 115 A CB -0.464 18.528 19.000 -0.014 0.000 0.819 115 A HN 0.620 nan 8.150 nan 0.000 0.445 116 L N 0.276 121.547 121.223 0.082 0.000 2.017 116 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 116 L C 2.347 179.326 176.870 0.181 0.000 1.073 116 L CA 1.851 56.794 54.840 0.171 0.000 0.745 116 L CB -0.653 41.442 42.059 0.060 0.000 0.894 116 L HN 0.334 nan 8.230 nan 0.000 0.432 117 R N -0.438 120.115 120.500 0.088 0.000 2.159 117 R HA -0.187 4.153 4.340 -0.000 0.000 0.237 117 R C 1.750 178.077 176.300 0.045 0.000 1.131 117 R CA 1.673 57.821 56.100 0.080 0.000 0.982 117 R CB -0.460 29.858 30.300 0.030 0.000 0.868 117 R HN 0.496 nan 8.270 nan 0.000 0.453 118 D N -0.848 119.540 120.400 -0.020 0.000 2.162 118 D HA -0.106 4.534 4.640 -0.000 0.000 0.203 118 D C 1.375 177.624 176.300 -0.084 0.000 0.967 118 D CA 0.974 54.935 54.000 -0.066 0.000 0.840 118 D CB -0.029 40.687 40.800 -0.141 0.000 0.972 118 D HN 0.163 nan 8.370 nan 0.000 0.482 119 Y N 1.175 121.526 120.300 0.086 0.000 2.242 119 Y HA -0.067 4.483 4.550 -0.000 0.000 0.291 119 Y C 2.282 178.251 175.900 0.115 0.000 1.137 119 Y CA 0.809 58.983 58.100 0.122 0.000 1.181 119 Y CB -0.421 38.179 38.460 0.234 0.000 0.989 119 Y HN 0.046 nan 8.280 nan 0.000 0.527 120 E N -0.205 120.201 120.200 0.344 0.000 2.051 120 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 120 E C 1.660 178.191 176.600 -0.114 0.000 0.991 120 E CA 1.898 58.331 56.400 0.056 0.000 0.799 120 E CB -0.067 29.753 29.700 0.201 0.000 0.748 120 E HN 0.375 nan 8.360 nan 0.000 0.449 121 T N 0.207 114.684 114.554 -0.128 0.000 2.962 121 T HA -0.075 4.274 4.350 -0.000 0.000 0.270 121 T C 1.761 176.232 174.700 -0.381 0.000 1.088 121 T CA 0.932 62.869 62.100 -0.271 0.000 1.127 121 T CB 0.110 68.763 68.868 -0.359 0.000 0.883 121 T HN 0.026 nan 8.240 nan 0.000 0.493 122 V N 0.464 120.186 119.914 -0.321 0.000 2.426 122 V HA 0.014 4.134 4.120 -0.000 0.000 0.242 122 V C 2.461 178.446 176.094 -0.183 0.000 1.036 122 V CA 0.696 62.807 62.300 -0.316 0.000 1.044 122 V CB -0.361 31.261 31.823 -0.335 0.000 0.688 122 V HN 0.288 nan 8.190 nan 0.000 0.462 123 V N -0.046 119.792 119.914 -0.127 0.000 2.982 123 V HA -0.240 3.880 4.120 -0.000 0.000 0.265 123 V C 2.215 178.208 176.094 -0.168 0.000 1.122 123 V CA 1.993 64.217 62.300 -0.127 0.000 1.143 123 V CB -0.477 31.239 31.823 -0.179 0.000 0.726 123 V HN 0.561 nan 8.190 nan 0.000 0.507 124 K N -1.002 119.287 120.400 -0.186 0.000 2.108 124 K HA 0.064 4.384 4.320 -0.000 0.000 0.204 124 K C 1.931 178.441 176.600 -0.150 0.000 1.036 124 K CA 1.126 57.309 56.287 -0.172 0.000 0.965 124 K CB -0.381 32.017 32.500 -0.170 0.000 0.804 124 K HN 0.314 nan 8.250 nan 0.000 0.454 125 V N 1.948 121.767 119.914 -0.158 0.000 2.867 125 V HA -0.132 3.988 4.120 -0.000 0.000 0.260 125 V C 0.128 176.169 176.094 -0.089 0.000 1.099 125 V CA 1.514 63.741 62.300 -0.122 0.000 1.122 125 V CB -0.236 31.502 31.823 -0.142 0.000 0.708 125 V HN 0.178 nan 8.190 nan 0.000 0.490 126 K N 0.550 120.892 120.400 -0.097 0.000 2.842 126 K HA 0.303 4.623 4.320 -0.000 0.000 0.176 126 K C -2.002 174.545 176.600 -0.089 0.000 1.080 126 K CA -1.264 54.989 56.287 -0.056 0.000 0.954 126 K CB 1.574 34.064 32.500 -0.016 0.000 1.203 126 K HN 0.201 nan 8.250 nan 0.000 0.611 127 P HA -0.177 nan 4.420 nan 0.000 0.216 127 P C 0.441 177.573 177.300 -0.280 0.000 1.153 127 P CA 1.243 64.177 63.100 -0.277 0.000 0.848 127 P CB 0.189 31.637 31.700 -0.420 0.000 0.787 128 H N -0.634 118.427 119.070 -0.014 0.000 2.538 128 H HA 0.191 4.747 4.556 -0.000 0.000 0.286 128 H C -0.160 175.171 175.328 0.005 0.000 1.035 128 H CA -0.111 55.934 56.048 -0.005 0.000 1.169 128 H CB -0.586 29.174 29.762 -0.004 0.000 1.417 128 H HN 0.220 nan 8.280 nan 0.000 0.567 129 D N 1.629 122.072 120.400 0.072 0.000 2.380 129 D HA 0.104 4.744 4.640 -0.000 0.000 0.230 129 D C -0.110 176.228 176.300 0.063 0.000 1.154 129 D CA -0.458 53.586 54.000 0.072 0.000 0.859 129 D CB 0.656 41.498 40.800 0.070 0.000 1.045 129 D HN 0.104 nan 8.370 nan 0.000 0.495 130 K N 2.740 123.176 120.400 0.061 0.000 2.188 130 K HA 0.193 4.513 4.320 -0.000 0.000 0.246 130 K C 0.784 177.412 176.600 0.047 0.000 1.026 130 K CA -0.147 56.166 56.287 0.045 0.000 0.871 130 K CB 0.386 32.907 32.500 0.034 0.000 1.042 130 K HN 0.536 nan 8.250 nan 0.000 0.509 131 D N -0.465 119.953 120.400 0.030 0.000 3.821 131 D HA -0.349 4.291 4.640 -0.000 0.000 0.204 131 D C 1.262 177.593 176.300 0.051 0.000 1.303 131 D CA 2.190 56.203 54.000 0.021 0.000 2.340 131 D CB -1.386 39.421 40.800 0.013 0.000 1.233 131 D HN 0.538 nan 8.370 nan 0.000 0.420 132 A N 0.058 122.945 122.820 0.112 0.000 1.997 132 A HA -0.257 4.063 4.320 -0.000 0.000 0.221 132 A C 2.031 179.679 177.584 0.107 0.000 1.172 132 A CA 2.428 54.568 52.037 0.171 0.000 0.645 132 A CB -0.489 18.601 19.000 0.151 0.000 0.813 132 A HN 0.564 nan 8.150 nan 0.000 0.454 133 K N -1.359 119.080 120.400 0.064 0.000 2.098 133 K HA 0.045 4.365 4.320 -0.000 0.000 0.203 133 K C 2.155 178.786 176.600 0.051 0.000 1.051 133 K CA 0.986 57.313 56.287 0.066 0.000 0.957 133 K CB -0.285 32.236 32.500 0.035 0.000 0.738 133 K HN 0.489 nan 8.250 nan 0.000 0.447 134 M N 2.059 121.666 119.600 0.012 0.000 2.144 134 M HA -0.213 4.267 4.480 -0.000 0.000 0.260 134 M C 1.452 177.704 176.300 -0.080 0.000 1.067 134 M CA 1.885 57.169 55.300 -0.025 0.000 1.095 134 M CB -0.216 32.365 32.600 -0.031 0.000 1.365 134 M HN 0.013 nan 8.290 nan 0.000 0.406 135 K N -1.355 118.974 120.400 -0.120 0.000 2.062 135 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 135 K C 1.976 178.325 176.600 -0.418 0.000 1.051 135 K CA 1.442 57.514 56.287 -0.360 0.000 0.941 135 K CB -0.445 31.769 32.500 -0.476 0.000 0.719 135 K HN 0.350 nan 8.250 nan 0.000 0.440 136 Y N 2.445 122.596 120.300 -0.248 0.000 2.163 136 Y HA -0.217 4.333 4.550 -0.000 0.000 0.288 136 Y C 2.106 177.962 175.900 -0.074 0.000 1.136 136 Y CA 1.605 59.643 58.100 -0.103 0.000 1.147 136 Y CB 0.024 38.480 38.460 -0.006 0.000 0.987 136 Y HN 0.069 nan 8.280 nan 0.000 0.509 137 Q N -0.593 119.211 119.800 0.007 0.000 2.224 137 Q HA -0.187 4.152 4.340 -0.000 0.000 0.203 137 Q C 1.912 177.843 176.000 -0.116 0.000 0.970 137 Q CA 1.409 57.187 55.803 -0.042 0.000 0.865 137 Q CB -0.020 28.732 28.738 0.023 0.000 0.922 137 Q HN 0.391 nan 8.270 nan 0.000 0.445 138 E N 0.299 120.415 120.200 -0.142 0.000 2.033 138 E HA -0.123 4.227 4.350 -0.000 0.000 0.189 138 E C 1.880 178.398 176.600 -0.137 0.000 0.979 138 E CA 0.696 57.016 56.400 -0.134 0.000 0.802 138 E CB -0.561 29.051 29.700 -0.146 0.000 0.763 138 E HN 0.290 nan 8.360 nan 0.000 0.449 139 C N 1.043 120.233 119.300 -0.184 0.000 2.413 139 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 139 C C 2.523 177.453 174.990 -0.101 0.000 1.265 139 C CA 1.142 60.110 59.018 -0.083 0.000 1.752 139 C CB -1.283 26.474 27.740 0.027 0.000 1.998 139 C HN 0.436 nan 8.230 nan 0.000 0.489 140 N N 0.833 119.395 118.700 -0.231 0.000 2.018 140 N HA -0.155 4.585 4.740 -0.000 0.000 0.196 140 N C 1.754 177.202 175.510 -0.103 0.000 1.043 140 N CA 1.702 54.619 53.050 -0.223 0.000 0.856 140 N CB -0.422 37.872 38.487 -0.321 0.000 1.042 140 N HN 0.609 nan 8.380 nan 0.000 0.423 141 K N 0.452 120.796 120.400 -0.094 0.000 2.077 141 K HA -0.174 4.146 4.320 -0.000 0.000 0.213 141 K C 2.210 178.786 176.600 -0.041 0.000 1.051 141 K CA 1.581 57.830 56.287 -0.064 0.000 0.929 141 K CB -0.304 32.159 32.500 -0.062 0.000 0.715 141 K HN 0.312 nan 8.250 nan 0.000 0.451 142 I N 0.593 121.144 120.570 -0.031 0.000 2.202 142 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 142 I C 2.294 178.414 176.117 0.005 0.000 1.091 142 I CA 0.924 62.220 61.300 -0.007 0.000 1.368 142 I CB -0.489 37.515 38.000 0.007 0.000 1.058 142 I HN -0.083 nan 8.210 nan 0.000 0.410 143 V N 1.248 121.180 119.914 0.028 0.000 2.324 143 V HA -0.277 3.842 4.120 -0.000 0.000 0.250 143 V C 2.583 178.692 176.094 0.024 0.000 1.060 143 V CA 1.723 64.063 62.300 0.067 0.000 1.042 143 V CB -0.806 31.083 31.823 0.110 0.000 0.650 143 V HN 0.372 nan 8.190 nan 0.000 0.450 144 K N 0.003 120.411 120.400 0.013 0.000 2.001 144 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 144 K C 2.171 178.811 176.600 0.066 0.000 1.048 144 K CA 1.467 57.767 56.287 0.022 0.000 0.932 144 K CB -0.561 31.929 32.500 -0.016 0.000 0.715 144 K HN 0.568 nan 8.250 nan 0.000 0.437 145 Q N 1.098 120.932 119.800 0.056 0.000 1.942 145 Q HA -0.138 4.202 4.340 -0.000 0.000 0.203 145 Q C 2.223 178.308 176.000 0.142 0.000 0.987 145 Q CA 1.476 57.375 55.803 0.160 0.000 0.844 145 Q CB -0.239 28.555 28.738 0.093 0.000 0.911 145 Q HN 0.271 nan 8.270 nan 0.000 0.423 146 K N 0.364 120.766 120.400 0.004 0.000 2.044 146 K HA -0.292 4.028 4.320 -0.000 0.000 0.224 146 K C 2.083 178.606 176.600 -0.128 0.000 1.056 146 K CA 1.874 58.095 56.287 -0.110 0.000 0.962 146 K CB -0.425 31.909 32.500 -0.277 0.000 0.730 146 K HN 0.249 nan 8.250 nan 0.000 0.453 147 A N 0.884 123.627 122.820 -0.130 0.000 1.930 147 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 147 A C 1.971 179.557 177.584 0.005 0.000 1.175 147 A CA 1.337 53.322 52.037 -0.086 0.000 0.627 147 A CB -0.746 18.228 19.000 -0.042 0.000 0.815 147 A HN 0.466 nan 8.150 nan 0.000 0.443 148 F N 1.520 121.434 119.950 -0.058 0.000 2.225 148 F HA -0.139 4.387 4.527 -0.000 0.000 0.302 148 F C 0.534 176.318 175.800 -0.025 0.000 1.068 148 F CA 1.211 59.192 58.000 -0.033 0.000 1.327 148 F CB -0.232 38.752 39.000 -0.027 0.000 1.043 148 F HN 0.304 nan 8.300 nan 0.000 0.506 149 E N 1.746 121.726 120.200 -0.366 0.000 2.044 149 E HA 0.321 4.671 4.350 -0.000 0.000 0.282 149 E C -0.121 176.330 176.600 -0.248 0.000 1.031 149 E CA -0.344 55.788 56.400 -0.446 0.000 0.824 149 E CB 1.193 30.746 29.700 -0.245 0.000 1.076 149 E HN 0.205 nan 8.360 nan 0.000 0.395 150 R N 2.061 122.412 120.500 -0.248 0.000 3.467 150 R HA 0.727 5.067 4.340 -0.000 0.000 0.202 150 R C -1.291 174.944 176.300 -0.109 0.000 1.167 150 R CA 0.341 56.360 56.100 -0.134 0.000 0.808 150 R CB 0.287 30.529 30.300 -0.097 0.000 1.357 150 R HN 0.539 nan 8.270 nan 0.000 0.429 159 R N 1.007 121.521 120.500 0.024 0.000 2.320 159 R HA 0.300 4.640 4.340 -0.000 0.000 0.218 159 R C 1.037 177.350 176.300 0.022 0.000 0.694 159 R CA 1.349 57.468 56.100 0.031 0.000 0.936 159 R CB -0.332 29.984 30.300 0.027 0.000 1.574 159 R HN 0.393 nan 8.270 nan 0.000 0.463 160 S N -1.000 114.709 115.700 0.014 0.000 2.050 160 S HA -0.317 4.153 4.470 -0.000 0.000 0.207 160 S C 1.765 176.359 174.600 -0.010 0.000 1.119 160 S CA 2.796 61.001 58.200 0.008 0.000 1.767 160 S CB -1.500 61.712 63.200 0.019 0.000 2.446 160 S HN 1.095 nan 8.310 nan 0.000 0.584 161 V N 1.849 121.755 119.914 -0.012 0.000 2.591 161 V HA -0.027 4.093 4.120 -0.000 0.000 0.249 161 V C 2.302 178.368 176.094 -0.046 0.000 1.053 161 V CA 1.635 63.914 62.300 -0.036 0.000 1.068 161 V CB -0.525 31.280 31.823 -0.029 0.000 0.689 161 V HN 0.581 nan 8.190 nan 0.000 0.462 162 V N 1.065 120.962 119.914 -0.028 0.000 2.794 162 V HA -0.300 3.820 4.120 -0.000 0.000 0.260 162 V C 1.934 178.006 176.094 -0.037 0.000 1.103 162 V CA 2.341 64.624 62.300 -0.028 0.000 1.125 162 V CB -0.755 31.059 31.823 -0.014 0.000 0.702 162 V HN 0.722 nan 8.190 nan 0.000 0.494 163 D N 0.365 120.739 120.400 -0.043 0.000 2.435 163 D HA 0.001 4.641 4.640 -0.000 0.000 0.257 163 D C 1.344 177.596 176.300 -0.081 0.000 1.290 163 D CA 0.922 54.892 54.000 -0.050 0.000 0.994 163 D CB -0.147 40.630 40.800 -0.039 0.000 1.014 163 D HN 0.454 nan 8.370 nan 0.000 0.378 164 S N 0.156 115.786 115.700 -0.117 0.000 2.558 164 S HA -0.122 4.348 4.470 -0.000 0.000 0.297 164 S C 1.019 175.516 174.600 -0.172 0.000 1.283 164 S CA -0.276 57.810 58.200 -0.190 0.000 1.044 164 S CB 0.687 63.681 63.200 -0.343 0.000 0.789 164 S HN 0.360 nan 8.310 nan 0.000 0.500 165 L N 1.862 122.983 121.223 -0.170 0.000 2.202 165 L HA 0.154 4.494 4.340 -0.000 0.000 0.205 165 L C 1.170 177.957 176.870 -0.137 0.000 1.083 165 L CA 1.778 56.541 54.840 -0.129 0.000 0.790 165 L CB -1.313 40.688 42.059 -0.096 0.000 0.942 165 L HN 1.042 nan 8.230 nan 0.000 0.452 166 D N -1.047 119.244 120.400 -0.181 0.000 3.955 166 D HA -0.312 4.328 4.640 -0.000 0.000 0.142 166 D C 1.535 177.781 176.300 -0.091 0.000 0.877 166 D CA 1.718 55.630 54.000 -0.148 0.000 1.100 166 D CB -1.065 39.656 40.800 -0.132 0.000 0.533 166 D HN 0.041 nan 8.370 nan 0.000 0.546 167 I N 2.373 122.897 120.570 -0.077 0.000 2.182 167 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 167 I C 2.044 178.124 176.117 -0.061 0.000 1.073 167 I CA 1.915 63.175 61.300 -0.067 0.000 1.335 167 I CB -1.219 36.741 38.000 -0.066 0.000 1.031 167 I HN 0.329 nan 8.210 nan 0.000 0.420 168 E N 0.669 120.831 120.200 -0.063 0.000 4.211 168 E HA -0.030 4.320 4.350 -0.000 0.000 0.578 168 E C 1.732 178.300 176.600 -0.053 0.000 0.293 168 E CA 0.549 56.916 56.400 -0.055 0.000 3.768 168 E CB -0.496 29.171 29.700 -0.055 0.000 2.346 168 E HN 0.137 nan 8.360 nan 0.000 0.307 169 S N 1.054 116.723 115.700 -0.052 0.000 2.180 169 S HA -0.259 4.211 4.470 -0.000 0.000 0.422 169 S C 1.071 175.648 174.600 -0.038 0.000 1.021 169 S CA 1.666 59.839 58.200 -0.045 0.000 2.417 169 S CB -0.749 62.419 63.200 -0.053 0.000 1.807 169 S HN 0.400 nan 8.310 nan 0.000 0.507 170 M N 2.184 121.757 119.600 -0.046 0.000 2.206 170 M HA -0.145 4.335 4.480 -0.000 0.000 0.535 170 M C 1.507 177.799 176.300 -0.013 0.000 1.364 170 M CA 1.077 56.365 55.300 -0.019 0.000 0.680 170 M CB -1.179 31.403 32.600 -0.030 0.000 1.937 170 M HN 0.819 nan 8.290 nan 0.000 0.558 171 T N 1.473 116.031 114.554 0.007 0.000 2.914 171 T HA 0.494 4.844 4.350 -0.000 0.000 0.240 171 T C 0.934 175.594 174.700 -0.067 0.000 1.025 171 T CA 0.501 62.591 62.100 -0.016 0.000 1.198 171 T CB 0.363 69.234 68.868 0.004 0.000 0.892 171 T HN 0.682 nan 8.240 nan 0.000 0.417 172 I N -0.657 119.873 120.570 -0.067 0.000 1.556 172 I HA 0.079 4.249 4.170 -0.000 0.000 0.310 172 I C -2.083 174.016 176.117 -0.030 0.000 3.208 172 I CA -0.336 60.807 61.300 -0.263 0.000 1.061 172 I CB 0.333 38.157 38.000 -0.292 0.000 2.592 172 I HN 0.553 nan 8.210 nan 0.000 0.697 173 E N 1.129 121.338 120.200 0.015 0.000 2.331 173 E HA 0.413 4.763 4.350 -0.000 0.000 0.275 173 E C -0.948 175.722 176.600 0.117 0.000 0.895 173 E CA -0.565 55.897 56.400 0.104 0.000 0.753 173 E CB 1.434 31.240 29.700 0.176 0.000 1.216 173 E HN 0.452 nan 8.360 nan 0.000 0.434 174 D N 1.535 121.983 120.400 0.080 0.000 2.269 174 D HA -0.106 4.534 4.640 -0.000 0.000 0.208 174 D C 0.454 176.803 176.300 0.081 0.000 0.963 174 D CA 0.922 54.959 54.000 0.062 0.000 0.864 174 D CB 0.376 41.199 40.800 0.038 0.000 0.936 174 D HN 0.444 nan 8.370 nan 0.000 0.505 175 E N -0.103 120.166 120.200 0.114 0.000 2.347 175 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 175 E C 0.409 177.120 176.600 0.185 0.000 1.008 175 E CA 0.074 56.550 56.400 0.128 0.000 0.852 175 E CB -0.261 29.518 29.700 0.131 0.000 0.783 175 E HN 0.270 nan 8.360 nan 0.000 0.505 176 Y N 1.001 121.350 120.300 0.082 0.000 2.587 176 Y HA 0.060 4.610 4.550 -0.000 0.000 0.344 176 Y C 0.432 176.358 175.900 0.042 0.000 1.061 176 Y CA -0.708 57.454 58.100 0.104 0.000 1.370 176 Y CB 0.431 38.946 38.460 0.092 0.000 1.163 176 Y HN -0.184 nan 8.280 nan 0.000 0.527 177 S N 3.427 118.909 115.700 -0.362 0.000 2.557 177 S HA 0.231 4.701 4.470 -0.000 0.000 0.223 177 S C 0.949 175.067 174.600 -0.803 0.000 0.969 177 S CA 0.160 58.128 58.200 -0.387 0.000 0.927 177 S CB 0.062 63.233 63.200 -0.048 0.000 0.806 177 S HN 0.915 nan 8.310 nan 0.000 0.489 178 G N 2.260 110.066 108.800 -1.657 0.000 2.543 178 G HA2 0.460 4.420 3.960 -0.000 0.000 0.267 178 G HA3 0.460 4.420 3.960 -0.000 0.000 0.267 178 G C -3.022 171.126 174.900 -1.253 0.000 1.406 178 G CA -1.637 42.130 45.100 -2.222 0.000 1.048 178 G HN 0.078 nan 8.290 nan 0.000 0.548 179 P HA 0.243 nan 4.420 nan 0.000 0.267 179 P C -0.725 176.686 177.300 0.185 0.000 1.209 179 P CA 0.341 63.257 63.100 -0.308 0.000 0.763 179 P CB 0.633 32.014 31.700 -0.531 0.000 0.816 180 K N 2.470 122.983 120.400 0.188 0.000 2.259 180 K HA 0.423 4.743 4.320 -0.000 0.000 0.252 180 K C -0.735 175.828 176.600 -0.061 0.000 0.936 180 K CA -1.121 55.237 56.287 0.118 0.000 0.810 180 K CB 1.303 33.818 32.500 0.025 0.000 1.143 180 K HN 0.208 nan 8.250 nan 0.000 0.427 181 L N 3.082 124.132 121.223 -0.288 0.000 2.485 181 L HA 0.005 4.345 4.340 -0.000 0.000 0.279 181 L C 0.384 177.072 176.870 -0.303 0.000 1.124 181 L CA 0.460 54.964 54.840 -0.560 0.000 0.888 181 L CB -0.170 41.582 42.059 -0.513 0.000 1.217 181 L HN 0.587 nan 8.230 nan 0.000 0.464 182 E N 4.197 124.243 120.200 -0.256 0.000 2.351 182 E HA -0.104 4.246 4.350 -0.000 0.000 0.241 182 E C -0.455 176.053 176.600 -0.154 0.000 1.243 182 E CA 0.102 56.410 56.400 -0.152 0.000 0.963 182 E CB -0.345 29.288 29.700 -0.112 0.000 1.042 182 E HN 0.702 nan 8.360 nan 0.000 0.468 183 D N 3.055 123.376 120.400 -0.132 0.000 2.800 183 D HA -0.179 4.461 4.640 -0.000 0.000 0.232 183 D C 0.604 176.821 176.300 -0.138 0.000 1.137 183 D CA 1.139 55.069 54.000 -0.116 0.000 0.718 183 D CB -1.573 39.170 40.800 -0.095 0.000 1.084 183 D HN 0.865 nan 8.370 nan 0.000 0.432 184 G N -0.425 108.269 108.800 -0.176 0.000 2.341 184 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.292 184 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.292 184 G C 0.992 175.772 174.900 -0.200 0.000 1.021 184 G CA 1.271 46.255 45.100 -0.195 0.000 0.905 184 G HN 0.551 nan 8.290 nan 0.000 0.508 185 K N -0.913 119.350 120.400 -0.230 0.000 2.286 185 K HA 0.502 4.822 4.320 -0.000 0.000 0.203 185 K C 0.855 177.317 176.600 -0.231 0.000 1.078 185 K CA 0.801 56.970 56.287 -0.196 0.000 0.957 185 K CB 0.611 33.020 32.500 -0.153 0.000 1.018 185 K HN 1.081 nan 8.250 nan 0.000 0.484 186 V N 1.075 120.799 119.914 -0.317 0.000 3.242 186 V HA -0.147 3.973 4.120 -0.000 0.000 0.467 186 V C -0.907 175.085 176.094 -0.169 0.000 0.682 186 V CA 0.607 62.734 62.300 -0.289 0.000 2.006 186 V CB -1.237 30.461 31.823 -0.208 0.000 2.468 186 V HN 0.448 nan 8.190 nan 0.000 0.497 187 T N 5.609 120.117 114.554 -0.077 0.000 2.926 187 T HA 0.670 5.020 4.350 -0.000 0.000 0.289 187 T C 1.249 175.916 174.700 -0.056 0.000 1.054 187 T CA -0.215 61.846 62.100 -0.065 0.000 1.015 187 T CB 1.954 70.804 68.868 -0.030 0.000 1.167 187 T HN 0.496 nan 8.240 nan 0.000 0.526 188 I N 0.563 121.097 120.570 -0.061 0.000 2.493 188 I HA -0.154 4.016 4.170 -0.000 0.000 0.254 188 I C 2.309 178.411 176.117 -0.025 0.000 1.160 188 I CA 0.954 62.239 61.300 -0.026 0.000 1.445 188 I CB -0.383 37.639 38.000 0.038 0.000 1.086 188 I HN 0.519 nan 8.210 nan 0.000 0.433 189 S N 1.145 116.837 115.700 -0.013 0.000 2.357 189 S HA -0.145 4.325 4.470 -0.000 0.000 0.221 189 S C 1.866 176.446 174.600 -0.033 0.000 1.031 189 S CA 1.006 59.196 58.200 -0.017 0.000 0.982 189 S CB -0.563 62.633 63.200 -0.006 0.000 0.853 189 S HN 0.438 nan 8.310 nan 0.000 0.458 190 F N 2.674 122.534 119.950 -0.150 0.000 2.102 190 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 190 F C 2.203 177.873 175.800 -0.216 0.000 1.105 190 F CA 1.293 59.185 58.000 -0.180 0.000 1.239 190 F CB -0.370 38.520 39.000 -0.182 0.000 0.991 190 F HN 0.025 nan 8.300 nan 0.000 0.474 191 M N 0.772 120.201 119.600 -0.285 0.000 2.065 191 M HA -0.241 4.239 4.480 -0.000 0.000 0.259 191 M C 2.106 178.189 176.300 -0.363 0.000 1.069 191 M CA 1.846 56.852 55.300 -0.490 0.000 1.110 191 M CB -1.312 30.898 32.600 -0.650 0.000 1.328 191 M HN 0.175 nan 8.290 nan 0.000 0.405 192 K N -0.351 119.932 120.400 -0.195 0.000 2.057 192 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 192 K C 2.028 178.548 176.600 -0.133 0.000 1.049 192 K CA 1.321 57.550 56.287 -0.097 0.000 0.931 192 K CB -0.251 32.227 32.500 -0.038 0.000 0.714 192 K HN 0.436 nan 8.250 nan 0.000 0.440 193 E N 0.952 121.026 120.200 -0.211 0.000 2.031 193 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 193 E C 2.047 178.472 176.600 -0.292 0.000 0.994 193 E CA 0.851 57.117 56.400 -0.225 0.000 0.800 193 E CB -0.032 29.500 29.700 -0.279 0.000 0.752 193 E HN 0.087 nan 8.360 nan 0.000 0.447 194 L N 0.763 121.642 121.223 -0.574 0.000 2.043 194 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 194 L C 2.174 178.800 176.870 -0.407 0.000 1.075 194 L CA 1.867 56.291 54.840 -0.693 0.000 0.752 194 L CB -0.383 41.063 42.059 -1.021 0.000 0.891 194 L HN 0.256 nan 8.230 nan 0.000 0.432 195 M N -1.753 117.749 119.600 -0.164 0.000 2.117 195 M HA -0.200 4.280 4.480 -0.000 0.000 0.262 195 M C 2.279 178.695 176.300 0.194 0.000 1.065 195 M CA 1.461 56.850 55.300 0.148 0.000 1.114 195 M CB -0.584 32.122 32.600 0.176 0.000 1.361 195 M HN 0.321 nan 8.290 nan 0.000 0.408 196 Q N -0.117 119.748 119.800 0.108 0.000 2.050 196 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 196 Q C 1.789 177.908 176.000 0.199 0.000 0.980 196 Q CA 1.576 57.465 55.803 0.145 0.000 0.840 196 Q CB -0.569 28.235 28.738 0.109 0.000 0.898 196 Q HN 0.654 nan 8.270 nan 0.000 0.424 197 W N 0.187 121.431 121.300 -0.094 0.000 2.298 197 W HA -0.314 4.346 4.660 -0.000 0.000 0.328 197 W C 1.925 178.477 176.519 0.055 0.000 1.259 197 W CA 1.492 58.786 57.345 -0.085 0.000 1.251 197 W CB -0.708 28.601 29.460 -0.252 0.000 1.161 197 W HN 0.280 nan 8.180 nan 0.000 0.466 198 Y N 0.103 120.432 120.300 0.048 0.000 2.256 198 Y HA -0.303 4.247 4.550 -0.000 0.000 0.288 198 Y C 2.658 178.448 175.900 -0.184 0.000 1.155 198 Y CA 1.323 59.285 58.100 -0.229 0.000 1.203 198 Y CB -0.515 37.614 38.460 -0.552 0.000 0.980 198 Y HN -0.001 nan 8.280 nan 0.000 0.530 199 K N 0.337 120.869 120.400 0.220 0.000 2.209 199 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 199 K C 0.050 176.828 176.600 0.297 0.000 1.048 199 K CA 1.485 57.938 56.287 0.276 0.000 0.940 199 K CB 0.022 32.681 32.500 0.264 0.000 0.729 199 K HN 0.229 nan 8.250 nan 0.000 0.451 200 D N 0.981 121.460 120.400 0.132 0.000 2.615 200 D HA 0.058 4.698 4.640 -0.000 0.000 0.236 200 D C -0.156 176.113 176.300 -0.052 0.000 1.233 200 D CA -0.066 53.956 54.000 0.036 0.000 0.829 200 D CB 0.620 41.389 40.800 -0.051 0.000 1.024 200 D HN 0.102 nan 8.370 nan 0.000 0.490 201 Q N 0.589 120.409 119.800 0.033 0.000 1.113 201 Q HA -0.287 4.053 4.340 -0.000 0.000 0.352 201 Q C -0.585 175.303 176.000 -0.186 0.000 1.021 201 Q CA 1.006 56.804 55.803 -0.008 0.000 0.584 201 Q CB -0.523 28.219 28.738 0.006 0.000 4.825 201 Q HN 0.365 nan 8.270 nan 0.000 0.491 202 K N -0.398 119.871 120.400 -0.219 0.000 6.806 202 K HA -0.167 4.153 4.320 -0.000 0.000 0.764 202 K C -1.042 175.499 176.600 -0.098 0.000 2.469 202 K CA 1.018 57.060 56.287 -0.408 0.000 1.793 202 K CB -0.855 30.834 32.500 -1.351 0.000 2.301 202 K HN 0.614 nan 8.250 nan 0.000 0.246 203 K N 2.555 123.068 120.400 0.189 0.000 2.098 203 K HA 0.575 4.895 4.320 -0.000 0.000 0.258 203 K C -0.034 177.017 176.600 0.751 0.000 0.973 203 K CA -1.185 55.352 56.287 0.417 0.000 0.898 203 K CB 1.317 33.885 32.500 0.112 0.000 1.057 203 K HN 0.343 nan 8.250 nan 0.000 0.447 204 L N 1.857 123.529 121.223 0.748 0.000 2.476 204 L HA 0.060 4.400 4.340 -0.000 0.000 0.264 204 L C 0.156 177.305 176.870 0.466 0.000 1.224 204 L CA 0.235 55.420 54.840 0.575 0.000 0.821 204 L CB 0.324 42.649 42.059 0.443 0.000 1.101 204 L HN 0.749 nan 8.230 nan 0.000 0.488 205 H N 2.962 122.105 119.070 0.121 0.000 2.582 205 H HA 0.197 4.753 4.556 -0.000 0.000 0.345 205 H C 0.859 176.201 175.328 0.022 0.000 1.104 205 H CA 0.153 56.098 56.048 -0.172 0.000 1.390 205 H CB 0.911 30.170 29.762 -0.837 0.000 1.461 205 H HN 0.686 nan 8.280 nan 0.000 0.551 206 R N 2.920 123.269 120.500 -0.253 0.000 2.119 206 R HA -0.214 4.126 4.340 -0.000 0.000 0.246 206 R C 2.125 178.527 176.300 0.170 0.000 1.146 206 R CA 1.797 57.851 56.100 -0.078 0.000 0.962 206 R CB -0.126 30.166 30.300 -0.014 0.000 0.863 206 R HN 0.590 nan 8.270 nan 0.000 0.442 207 K N 0.700 121.336 120.400 0.393 0.000 2.103 207 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 207 K C 2.022 178.704 176.600 0.137 0.000 1.048 207 K CA 1.686 58.130 56.287 0.261 0.000 0.930 207 K CB -0.021 32.581 32.500 0.170 0.000 0.716 207 K HN 0.238 nan 8.250 nan 0.000 0.444 208 C N 0.001 119.379 119.300 0.131 0.000 2.500 208 C HA 0.072 4.532 4.460 -0.000 0.000 0.279 208 C C 2.841 177.845 174.990 0.024 0.000 1.288 208 C CA 0.617 59.661 59.018 0.042 0.000 1.710 208 C CB -0.726 27.079 27.740 0.108 0.000 2.052 208 C HN 0.631 nan 8.230 nan 0.000 0.488 209 A N -0.275 122.548 122.820 0.005 0.000 1.873 209 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 209 A C 1.917 179.354 177.584 -0.246 0.000 1.193 209 A CA 1.826 53.777 52.037 -0.143 0.000 0.629 209 A CB -1.129 17.616 19.000 -0.426 0.000 0.826 209 A HN 0.674 nan 8.150 nan 0.000 0.447 210 Y N -0.097 120.076 120.300 -0.212 0.000 2.224 210 Y HA -0.264 4.286 4.550 -0.000 0.000 0.289 210 Y C 2.863 178.665 175.900 -0.163 0.000 1.146 210 Y CA 1.926 59.898 58.100 -0.213 0.000 1.182 210 Y CB -0.246 38.108 38.460 -0.176 0.000 0.983 210 Y HN 0.429 nan 8.280 nan 0.000 0.524 211 Q N -0.124 119.691 119.800 0.025 0.000 2.050 211 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 211 Q C 2.275 178.231 176.000 -0.073 0.000 0.980 211 Q CA 1.778 57.556 55.803 -0.041 0.000 0.840 211 Q CB -0.231 28.462 28.738 -0.074 0.000 0.898 211 Q HN 0.540 nan 8.270 nan 0.000 0.424 212 I N 0.570 121.099 120.570 -0.068 0.000 2.226 212 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 212 I C 2.123 178.192 176.117 -0.080 0.000 1.100 212 I CA 1.067 62.339 61.300 -0.046 0.000 1.374 212 I CB -0.196 37.834 38.000 0.049 0.000 1.057 212 I HN 0.234 nan 8.210 nan 0.000 0.413 213 L N -0.276 120.872 121.223 -0.124 0.000 2.046 213 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 213 L C 2.598 179.364 176.870 -0.174 0.000 1.077 213 L CA 1.065 55.782 54.840 -0.206 0.000 0.747 213 L CB -0.674 41.183 42.059 -0.336 0.000 0.896 213 L HN 0.101 nan 8.230 nan 0.000 0.432 214 V N -0.274 119.572 119.914 -0.113 0.000 2.343 214 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 214 V C 2.464 178.492 176.094 -0.110 0.000 1.051 214 V CA 1.685 63.930 62.300 -0.093 0.000 1.036 214 V CB -0.532 31.253 31.823 -0.064 0.000 0.654 214 V HN 0.516 nan 8.190 nan 0.000 0.451 215 Q N -0.935 118.798 119.800 -0.111 0.000 2.123 215 Q HA -0.121 4.219 4.340 -0.000 0.000 0.199 215 Q C 2.395 178.322 176.000 -0.122 0.000 0.966 215 Q CA 1.444 57.182 55.803 -0.108 0.000 0.845 215 Q CB -0.323 28.356 28.738 -0.098 0.000 0.907 215 Q HN 0.514 nan 8.270 nan 0.000 0.439 216 V N 1.452 121.270 119.914 -0.161 0.000 2.515 216 V HA -0.255 3.865 4.120 -0.000 0.000 0.250 216 V C 2.299 178.280 176.094 -0.189 0.000 1.058 216 V CA 1.779 63.956 62.300 -0.205 0.000 1.064 216 V CB -0.263 31.294 31.823 -0.444 0.000 0.675 216 V HN 0.286 nan 8.190 nan 0.000 0.461 217 K N -0.286 120.004 120.400 -0.183 0.000 2.097 217 K HA -0.242 4.077 4.320 -0.000 0.000 0.205 217 K C 2.076 178.557 176.600 -0.199 0.000 1.050 217 K CA 1.888 58.101 56.287 -0.122 0.000 0.938 217 K CB -0.099 32.357 32.500 -0.074 0.000 0.718 217 K HN 0.515 nan 8.250 nan 0.000 0.442 218 E N 0.458 120.551 120.200 -0.178 0.000 2.031 218 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 218 E C 1.802 178.292 176.600 -0.183 0.000 0.994 218 E CA 1.677 57.961 56.400 -0.193 0.000 0.800 218 E CB -0.189 29.429 29.700 -0.137 0.000 0.752 218 E HN 0.126 nan 8.360 nan 0.000 0.447 219 V N 0.747 120.590 119.914 -0.119 0.000 2.295 219 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 219 V C 2.493 178.560 176.094 -0.045 0.000 1.049 219 V CA 1.765 64.026 62.300 -0.066 0.000 1.024 219 V CB -0.519 31.292 31.823 -0.020 0.000 0.648 219 V HN 0.315 nan 8.190 nan 0.000 0.447 220 L N 0.849 122.054 121.223 -0.030 0.000 2.046 220 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 220 L C 2.702 179.591 176.870 0.032 0.000 1.077 220 L CA 1.821 56.705 54.840 0.072 0.000 0.747 220 L CB -0.791 41.368 42.059 0.166 0.000 0.896 220 L HN 0.561 nan 8.230 nan 0.000 0.432 221 S N -0.510 115.012 115.700 -0.298 0.000 2.469 221 S HA -0.181 4.289 4.470 -0.000 0.000 0.238 221 S C 1.617 175.926 174.600 -0.486 0.000 0.998 221 S CA 0.898 58.551 58.200 -0.912 0.000 0.957 221 S CB -0.321 61.875 63.200 -1.673 0.000 0.764 221 S HN 0.423 nan 8.310 nan 0.000 0.514 222 K N 0.535 120.798 120.400 -0.228 0.000 2.437 222 K HA 0.362 4.682 4.320 -0.000 0.000 0.198 222 K C -0.264 176.331 176.600 -0.009 0.000 1.024 222 K CA -0.079 56.140 56.287 -0.114 0.000 1.148 222 K CB 0.061 32.503 32.500 -0.097 0.000 0.860 222 K HN 0.397 nan 8.250 nan 0.000 0.515 223 L N 1.096 122.350 121.223 0.051 0.000 2.334 223 L HA 0.223 4.563 4.340 -0.000 0.000 0.275 223 L C 0.652 177.601 176.870 0.132 0.000 1.036 223 L CA -0.759 54.137 54.840 0.093 0.000 0.807 223 L CB 1.665 43.797 42.059 0.122 0.000 1.231 223 L HN 0.049 nan 8.230 nan 0.000 0.438 224 S N 0.239 116.000 115.700 0.103 0.000 2.600 224 S HA 0.084 4.554 4.470 -0.000 0.000 0.265 224 S C 1.001 175.675 174.600 0.123 0.000 1.325 224 S CA -0.309 57.956 58.200 0.108 0.000 1.002 224 S CB 1.322 64.565 63.200 0.072 0.000 0.921 224 S HN 0.660 nan 8.310 nan 0.000 0.554 225 T N 1.022 115.648 114.554 0.121 0.000 2.849 225 T HA -0.061 4.289 4.350 -0.000 0.000 0.270 225 T C 0.505 175.265 174.700 0.100 0.000 1.066 225 T CA 1.208 63.377 62.100 0.116 0.000 1.130 225 T CB -0.514 68.415 68.868 0.101 0.000 0.864 225 T HN 0.517 nan 8.240 nan 0.000 0.481 226 L N 2.615 123.887 121.223 0.082 0.000 2.335 226 L HA 0.448 4.788 4.340 -0.000 0.000 0.268 226 L C -0.554 176.341 176.870 0.041 0.000 1.037 226 L CA -0.635 54.246 54.840 0.067 0.000 0.895 226 L CB 0.511 42.611 42.059 0.067 0.000 1.266 226 L HN -0.177 nan 8.230 nan 0.000 0.439 227 V N 3.910 123.842 119.914 0.030 0.000 2.673 227 V HA 0.107 4.227 4.120 -0.000 0.000 0.303 227 V C 0.305 176.373 176.094 -0.043 0.000 1.046 227 V CA 0.025 62.315 62.300 -0.015 0.000 1.126 227 V CB 0.504 32.294 31.823 -0.055 0.000 0.934 227 V HN 0.700 nan 8.190 nan 0.000 0.487 228 E N 2.628 122.797 120.200 -0.052 0.000 2.216 228 E HA 0.473 4.823 4.350 -0.000 0.000 0.260 228 E C -0.816 175.741 176.600 -0.071 0.000 0.880 228 E CA -0.473 55.897 56.400 -0.049 0.000 0.765 228 E CB 1.887 31.574 29.700 -0.021 0.000 1.174 228 E HN 0.691 nan 8.360 nan 0.000 0.417 229 T N 1.594 116.097 114.554 -0.085 0.000 2.888 229 T HA 0.404 4.754 4.350 -0.000 0.000 0.284 229 T C -0.260 174.420 174.700 -0.033 0.000 1.017 229 T CA -0.545 61.510 62.100 -0.075 0.000 1.022 229 T CB 1.650 70.451 68.868 -0.111 0.000 1.013 229 T HN 0.187 nan 8.240 nan 0.000 0.465 230 T N 3.149 117.695 114.554 -0.013 0.000 2.788 230 T HA 0.443 4.793 4.350 -0.000 0.000 0.296 230 T C -0.756 173.951 174.700 0.012 0.000 1.009 230 T CA -0.484 61.615 62.100 -0.002 0.000 0.949 230 T CB 0.410 69.278 68.868 0.001 0.000 0.946 230 T HN 0.198 nan 8.240 nan 0.000 0.453 231 L N 4.858 126.086 121.223 0.008 0.000 2.260 231 L HA 0.459 4.799 4.340 -0.000 0.000 0.289 231 L C 0.129 177.003 176.870 0.008 0.000 1.057 231 L CA -0.527 54.320 54.840 0.012 0.000 0.811 231 L CB 0.432 42.493 42.059 0.002 0.000 1.184 231 L HN 0.418 nan 8.230 nan 0.000 0.429 232 K N 2.239 122.646 120.400 0.012 0.000 2.344 232 K HA -0.047 4.273 4.320 -0.000 0.000 0.260 232 K C 1.107 177.706 176.600 -0.001 0.000 0.988 232 K CA 0.157 56.449 56.287 0.007 0.000 0.909 232 K CB 0.273 32.779 32.500 0.010 0.000 0.968 232 K HN 0.494 nan 8.250 nan 0.000 0.505 233 E N 0.517 120.716 120.200 -0.001 0.000 2.108 233 E HA -0.174 4.176 4.350 -0.000 0.000 0.203 233 E C 0.143 176.738 176.600 -0.010 0.000 1.022 233 E CA 1.966 58.364 56.400 -0.004 0.000 0.823 233 E CB -0.149 29.550 29.700 -0.002 0.000 0.744 233 E HN 0.781 nan 8.360 nan 0.000 0.456 234 T N -1.663 112.883 114.554 -0.012 0.000 2.936 234 T HA 0.631 4.981 4.350 -0.000 0.000 0.282 234 T C -0.809 173.875 174.700 -0.027 0.000 1.003 234 T CA -0.785 61.302 62.100 -0.021 0.000 1.005 234 T CB 1.598 70.454 68.868 -0.020 0.000 1.097 234 T HN 0.012 nan 8.240 nan 0.000 0.532 235 E N -0.035 120.137 120.200 -0.045 0.000 7.515 235 E HA -0.025 4.324 4.350 -0.000 0.000 0.265 235 E C -0.787 175.768 176.600 -0.075 0.000 0.812 235 E CA -0.285 56.080 56.400 -0.058 0.000 1.543 235 E CB -1.044 28.638 29.700 -0.030 0.000 0.907 235 E HN 1.042 nan 8.360 nan 0.000 0.262 236 K N 2.357 122.679 120.400 -0.129 0.000 2.240 236 K HA 0.835 5.155 4.320 -0.000 0.000 0.237 236 K C 0.215 176.718 176.600 -0.161 0.000 1.027 236 K CA -0.897 55.283 56.287 -0.178 0.000 0.937 236 K CB 1.933 34.229 32.500 -0.341 0.000 1.171 236 K HN 0.475 nan 8.250 nan 0.000 0.479 237 I N -0.165 120.303 120.570 -0.169 0.000 2.918 237 I HA 0.219 4.389 4.170 -0.000 0.000 0.301 237 I C -1.566 174.451 176.117 -0.166 0.000 1.312 237 I CA -0.545 60.669 61.300 -0.144 0.000 1.007 237 I CB 2.893 40.870 38.000 -0.039 0.000 1.281 237 I HN 0.784 nan 8.210 nan 0.000 0.440 238 T N 5.294 119.688 114.554 -0.267 0.000 2.797 238 T HA 0.519 4.868 4.350 -0.000 0.000 0.279 238 T C -0.776 173.821 174.700 -0.171 0.000 0.991 238 T CA -0.390 61.578 62.100 -0.221 0.000 0.979 238 T CB 1.725 70.243 68.868 -0.584 0.000 0.943 238 T HN 0.245 nan 8.240 nan 0.000 0.444 239 V N 2.876 122.766 119.914 -0.040 0.000 2.370 239 V HA 0.444 4.564 4.120 -0.000 0.000 0.283 239 V C 0.018 176.090 176.094 -0.037 0.000 1.023 239 V CA -0.787 61.485 62.300 -0.047 0.000 0.857 239 V CB 1.017 32.852 31.823 0.020 0.000 0.985 239 V HN 1.026 nan 8.190 nan 0.000 0.443 240 C N 3.493 122.670 119.300 -0.206 0.000 2.529 240 C HA 0.917 5.376 4.460 -0.000 0.000 0.329 240 C C 1.193 176.149 174.990 -0.057 0.000 1.194 240 C CA -0.196 58.720 59.018 -0.171 0.000 1.779 240 C CB 1.381 28.787 27.740 -0.557 0.000 2.322 240 C HN 1.062 nan 8.230 nan 0.000 0.500 241 G N 0.518 109.336 108.800 0.030 0.000 2.945 241 G HA2 0.437 4.397 3.960 -0.000 0.000 0.156 241 G HA3 0.437 4.397 3.960 -0.000 0.000 0.156 241 G C -0.974 173.884 174.900 -0.071 0.000 1.375 241 G CA -0.270 44.845 45.100 0.025 0.000 1.039 241 G HN 0.741 nan 8.290 nan 0.000 0.586 242 D N -0.252 119.998 120.400 -0.251 0.000 2.506 242 D HA 0.311 4.951 4.640 -0.000 0.000 0.234 242 D C 1.038 177.095 176.300 -0.404 0.000 1.143 242 D CA 0.727 54.446 54.000 -0.469 0.000 0.871 242 D CB 1.212 41.598 40.800 -0.690 0.000 1.190 242 D HN 0.239 nan 8.370 nan 0.000 0.459 243 T N -0.671 113.707 114.554 -0.292 0.000 3.058 243 T HA -0.023 4.327 4.350 -0.000 0.000 0.247 243 T C 0.087 174.786 174.700 -0.001 0.000 0.987 243 T CA -0.210 61.848 62.100 -0.071 0.000 1.062 243 T CB 0.012 68.922 68.868 0.070 0.000 1.048 243 T HN 0.468 nan 8.240 nan 0.000 0.468 244 H N 1.294 120.344 119.070 -0.034 0.000 2.604 244 H HA -0.162 4.394 4.556 -0.000 0.000 0.321 244 H C 1.514 176.871 175.328 0.049 0.000 1.132 244 H CA 0.887 56.925 56.048 -0.016 0.000 1.129 244 H CB -1.803 27.993 29.762 0.056 0.000 1.526 244 H HN 0.775 nan 8.280 nan 0.000 0.415 245 G N 0.521 109.422 108.800 0.169 0.000 2.200 245 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.268 245 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.268 245 G C 0.650 175.741 174.900 0.318 0.000 0.986 245 G CA 0.842 46.074 45.100 0.220 0.000 0.677 245 G HN 0.588 nan 8.290 nan 0.000 0.532 246 Q N -0.467 119.476 119.800 0.238 0.000 3.223 246 Q HA 0.469 4.809 4.340 -0.000 0.000 0.299 246 Q C 1.433 177.527 176.000 0.155 0.000 1.385 246 Q CA -0.444 55.486 55.803 0.212 0.000 0.942 246 Q CB -0.553 28.271 28.738 0.143 0.000 1.748 246 Q HN 0.520 nan 8.270 nan 0.000 0.523 247 F N 0.316 120.286 119.950 0.033 0.000 2.085 247 F HA -0.341 4.186 4.527 -0.000 0.000 0.299 247 F C 0.723 176.361 175.800 -0.270 0.000 1.096 247 F CA 1.868 59.765 58.000 -0.172 0.000 1.227 247 F CB -0.000 38.794 39.000 -0.343 0.000 0.983 247 F HN 0.478 nan 8.300 nan 0.000 0.482 248 Y N 0.053 120.216 120.300 -0.227 0.000 2.680 248 Y HA -0.121 4.429 4.550 -0.000 0.000 0.303 248 Y C 2.020 177.798 175.900 -0.203 0.000 1.166 248 Y CA 0.980 58.928 58.100 -0.253 0.000 1.344 248 Y CB -0.675 37.729 38.460 -0.093 0.000 1.002 248 Y HN 0.163 nan 8.280 nan 0.000 0.537 249 D N -1.184 119.172 120.400 -0.072 0.000 2.324 249 D HA -0.041 4.599 4.640 -0.000 0.000 0.212 249 D C 2.053 178.252 176.300 -0.168 0.000 0.984 249 D CA 0.260 54.264 54.000 0.007 0.000 0.885 249 D CB -0.025 40.862 40.800 0.146 0.000 0.996 249 D HN 0.262 nan 8.370 nan 0.000 0.505 250 L N 1.171 122.204 121.223 -0.317 0.000 2.046 250 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 250 L C 2.072 178.520 176.870 -0.703 0.000 1.077 250 L CA 1.451 55.982 54.840 -0.515 0.000 0.747 250 L CB -0.595 41.160 42.059 -0.506 0.000 0.896 250 L HN -0.030 nan 8.230 nan 0.000 0.432 251 L N -0.533 120.326 121.223 -0.606 0.000 2.201 251 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 251 L C 2.243 178.982 176.870 -0.218 0.000 1.105 251 L CA 1.135 55.753 54.840 -0.370 0.000 0.775 251 L CB -0.684 41.138 42.059 -0.394 0.000 0.913 251 L HN 0.410 nan 8.230 nan 0.000 0.440 252 N N 0.850 119.419 118.700 -0.217 0.000 2.216 252 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 252 N C 1.759 177.127 175.510 -0.237 0.000 1.017 252 N CA 1.202 54.176 53.050 -0.127 0.000 0.861 252 N CB -0.025 38.450 38.487 -0.019 0.000 0.986 252 N HN 0.229 nan 8.380 nan 0.000 0.428 253 I N -0.471 119.833 120.570 -0.443 0.000 2.142 253 I HA -0.242 3.928 4.170 -0.000 0.000 0.240 253 I C 1.378 177.303 176.117 -0.321 0.000 1.078 253 I CA 0.866 61.822 61.300 -0.573 0.000 1.343 253 I CB -0.349 37.220 38.000 -0.718 0.000 1.046 253 I HN 0.036 nan 8.210 nan 0.000 0.405 254 F N 1.235 121.048 119.950 -0.228 0.000 2.250 254 F HA -0.170 4.357 4.527 -0.000 0.000 0.301 254 F C 2.427 178.160 175.800 -0.112 0.000 1.077 254 F CA 1.106 58.998 58.000 -0.180 0.000 1.348 254 F CB -0.907 37.973 39.000 -0.201 0.000 1.040 254 F HN 0.177 nan 8.300 nan 0.000 0.509 255 E N -0.419 119.819 120.200 0.064 0.000 2.060 255 E HA -0.114 4.235 4.350 -0.000 0.000 0.189 255 E C 2.117 178.729 176.600 0.020 0.000 0.974 255 E CA 0.536 56.961 56.400 0.042 0.000 0.808 255 E CB -0.404 29.313 29.700 0.029 0.000 0.768 255 E HN 0.213 nan 8.360 nan 0.000 0.453 256 L N 1.110 122.325 121.223 -0.013 0.000 2.201 256 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 256 L C 1.443 178.306 176.870 -0.012 0.000 1.105 256 L CA 1.426 56.267 54.840 0.002 0.000 0.775 256 L CB 0.125 42.187 42.059 0.005 0.000 0.913 256 L HN 0.017 nan 8.230 nan 0.000 0.440 257 N N -0.516 118.139 118.700 -0.074 0.000 2.170 257 N HA 0.277 5.017 4.740 -0.000 0.000 0.222 257 N C -0.136 175.382 175.510 0.013 0.000 1.218 257 N CA 0.629 53.615 53.050 -0.107 0.000 0.889 257 N CB 0.833 39.038 38.487 -0.470 0.000 1.083 257 N HN 0.277 nan 8.380 nan 0.000 0.520 258 G N 0.590 109.427 108.800 0.061 0.000 2.719 258 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.686 258 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.686 258 G C -0.810 174.151 174.900 0.102 0.000 1.201 258 G CA -0.531 44.605 45.100 0.061 0.000 0.768 258 G HN 0.196 nan 8.290 nan 0.000 0.629 259 L N 2.371 123.570 121.223 -0.041 0.000 2.452 259 L HA 0.343 4.683 4.340 -0.000 0.000 0.267 259 L C -1.472 175.230 176.870 -0.280 0.000 1.188 259 L CA -1.635 53.030 54.840 -0.292 0.000 0.821 259 L CB 0.723 42.645 42.059 -0.228 0.000 1.102 259 L HN 0.368 nan 8.230 nan 0.000 0.470 260 P HA 0.096 nan 4.420 nan 0.000 0.269 260 P C -0.894 176.065 177.300 -0.568 0.000 1.215 260 P CA 0.047 62.933 63.100 -0.356 0.000 0.780 260 P CB 0.993 32.260 31.700 -0.721 0.000 0.898 261 S N -0.449 114.845 115.700 -0.676 0.000 2.683 261 S HA 0.155 4.625 4.470 -0.000 0.000 0.264 261 S C 0.508 174.683 174.600 -0.708 0.000 1.066 261 S CA -0.814 56.716 58.200 -1.116 0.000 0.846 261 S CB 0.347 63.208 63.200 -0.564 0.000 1.114 261 S HN 0.363 nan 8.310 nan 0.000 0.476 262 E N 0.430 120.240 120.200 -0.650 0.000 2.268 262 E HA -0.026 4.324 4.350 -0.000 0.000 0.195 262 E C 0.858 177.098 176.600 -0.600 0.000 0.995 262 E CA 1.553 57.409 56.400 -0.907 0.000 0.836 262 E CB -0.345 28.980 29.700 -0.625 0.000 0.763 262 E HN 0.710 nan 8.360 nan 0.000 0.491 263 T N 0.085 114.428 114.554 -0.352 0.000 3.081 263 T HA 0.014 4.364 4.350 -0.000 0.000 0.250 263 T C 0.581 175.161 174.700 -0.200 0.000 1.100 263 T CA 0.197 62.163 62.100 -0.223 0.000 1.038 263 T CB 0.025 68.799 68.868 -0.156 0.000 0.962 263 T HN -0.040 nan 8.240 nan 0.000 0.516 264 N N 1.974 120.537 118.700 -0.228 0.000 2.726 264 N HA 0.242 4.982 4.740 -0.000 0.000 0.253 264 N C -3.050 172.349 175.510 -0.184 0.000 1.530 264 N CA -1.754 51.172 53.050 -0.206 0.000 0.772 264 N CB 1.375 39.765 38.487 -0.162 0.000 1.220 264 N HN 0.006 nan 8.380 nan 0.000 0.508 265 P HA 0.176 nan 4.420 nan 0.000 0.273 265 P C -1.057 176.139 177.300 -0.173 0.000 1.250 265 P CA 0.092 63.170 63.100 -0.037 0.000 0.793 265 P CB 1.115 32.853 31.700 0.064 0.000 1.011 266 Y N -0.797 119.441 120.300 -0.104 0.000 2.597 266 Y HA 0.626 5.176 4.550 -0.000 0.000 0.340 266 Y C -0.100 175.610 175.900 -0.316 0.000 1.097 266 Y CA -0.813 57.158 58.100 -0.215 0.000 1.037 266 Y CB 2.215 40.576 38.460 -0.166 0.000 1.305 266 Y HN 0.228 nan 8.280 nan 0.000 0.463 267 I N 2.138 122.642 120.570 -0.111 0.000 2.627 267 I HA 0.433 4.603 4.170 -0.000 0.000 0.288 267 I C -2.165 173.879 176.117 -0.122 0.000 1.202 267 I CA -0.499 60.789 61.300 -0.020 0.000 1.050 267 I CB 0.837 38.904 38.000 0.113 0.000 1.264 267 I HN 0.442 nan 8.210 nan 0.000 0.429 268 F N 6.038 126.004 119.950 0.027 0.000 2.361 268 F HA 0.354 4.881 4.527 -0.000 0.000 0.364 268 F C 0.964 176.875 175.800 0.185 0.000 1.120 268 F CA -0.573 57.508 58.000 0.134 0.000 1.102 268 F CB 0.811 39.934 39.000 0.205 0.000 1.183 268 F HN 0.471 nan 8.300 nan 0.000 0.476 269 N N 3.352 122.154 118.700 0.170 0.000 3.167 269 N HA 0.222 4.961 4.740 -0.000 0.000 0.318 269 N C 0.551 176.047 175.510 -0.024 0.000 1.268 269 N CA 0.851 53.965 53.050 0.106 0.000 1.197 269 N CB -0.583 37.966 38.487 0.103 0.000 1.464 269 N HN 0.883 nan 8.380 nan 0.000 0.555 270 G N 1.039 109.692 108.800 -0.244 0.000 2.877 270 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.279 270 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.279 270 G C -0.501 173.678 174.900 -1.202 0.000 1.431 270 G CA -0.207 44.327 45.100 -0.943 0.000 0.883 270 G HN 0.534 nan 8.290 nan 0.000 0.547 271 D N -1.630 117.937 120.400 -1.389 0.000 2.746 271 D HA -0.156 4.484 4.640 -0.000 0.000 0.241 271 D C 0.984 176.772 176.300 -0.853 0.000 1.140 271 D CA 1.663 55.043 54.000 -1.034 0.000 0.707 271 D CB -1.362 38.895 40.800 -0.905 0.000 1.034 271 D HN 0.687 nan 8.370 nan 0.000 0.423 272 F N -1.433 118.262 119.950 -0.426 0.000 2.664 272 F HA 0.120 4.647 4.527 -0.000 0.000 0.296 272 F C 1.729 177.361 175.800 -0.279 0.000 1.125 272 F CA -0.046 57.756 58.000 -0.331 0.000 1.444 272 F CB 0.010 38.815 39.000 -0.326 0.000 1.114 272 F HN 0.120 nan 8.300 nan 0.000 0.576 273 V N -3.717 116.102 119.914 -0.158 0.000 3.184 273 V HA 0.593 4.713 4.120 -0.000 0.000 0.308 273 V C -0.720 175.406 176.094 0.053 0.000 1.243 273 V CA -1.248 60.985 62.300 -0.111 0.000 1.058 273 V CB 1.345 32.886 31.823 -0.470 0.000 1.183 273 V HN 0.111 nan 8.190 nan 0.000 0.471 274 D N -0.474 119.999 120.400 0.121 0.000 10.806 274 D HA -0.127 4.513 4.640 -0.000 0.000 0.351 274 D C 0.941 177.252 176.300 0.019 0.000 3.130 274 D CA 0.876 54.959 54.000 0.138 0.000 2.646 274 D CB -0.154 40.695 40.800 0.081 0.000 1.204 274 D HN 0.997 nan 8.370 nan 0.000 0.941 275 R N -1.577 118.930 120.500 0.011 0.000 1.732 275 R HA -0.238 4.102 4.340 -0.000 0.000 0.091 275 R C 1.086 177.364 176.300 -0.036 0.000 0.933 275 R CA 2.349 58.391 56.100 -0.096 0.000 1.938 275 R CB -1.902 28.142 30.300 -0.427 0.000 0.530 275 R HN 0.667 nan 8.270 nan 0.000 0.704 276 G N -0.071 108.745 108.800 0.027 0.000 2.467 276 G HA2 0.323 4.283 3.960 -0.000 0.000 0.257 276 G HA3 0.323 4.283 3.960 -0.000 0.000 0.257 276 G C 0.347 175.283 174.900 0.061 0.000 1.227 276 G CA 0.063 45.216 45.100 0.088 0.000 0.835 276 G HN 0.203 nan 8.290 nan 0.000 0.556 277 S N 0.390 116.067 115.700 -0.038 0.000 2.679 277 S HA 0.221 4.691 4.470 -0.000 0.000 0.233 277 S C -0.295 173.959 174.600 -0.578 0.000 0.951 277 S CA -0.140 57.899 58.200 -0.269 0.000 0.973 277 S CB -0.301 62.679 63.200 -0.367 0.000 0.778 277 S HN 0.511 nan 8.310 nan 0.000 0.477 278 F N -0.258 119.745 119.950 0.088 0.000 2.671 278 F HA 0.266 4.793 4.527 -0.000 0.000 0.384 278 F C 1.408 177.200 175.800 -0.012 0.000 1.351 278 F CA -0.397 57.618 58.000 0.025 0.000 1.151 278 F CB -0.056 39.023 39.000 0.132 0.000 1.147 278 F HN -0.042 nan 8.300 nan 0.000 0.513 279 S N -0.117 115.659 115.700 0.128 0.000 2.399 279 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 279 S C 2.181 176.845 174.600 0.108 0.000 1.022 279 S CA 1.286 59.562 58.200 0.127 0.000 0.983 279 S CB -0.099 63.221 63.200 0.200 0.000 0.803 279 S HN 0.294 nan 8.310 nan 0.000 0.480 280 V N 1.596 121.554 119.914 0.072 0.000 2.515 280 V HA -0.131 3.989 4.120 -0.000 0.000 0.250 280 V C 2.294 178.311 176.094 -0.127 0.000 1.058 280 V CA 1.621 63.959 62.300 0.064 0.000 1.064 280 V CB -0.690 31.147 31.823 0.023 0.000 0.675 280 V HN 0.345 nan 8.190 nan 0.000 0.461 281 E N 0.081 120.046 120.200 -0.391 0.000 2.046 281 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 281 E C 2.211 178.658 176.600 -0.254 0.000 0.982 281 E CA 1.066 56.896 56.400 -0.950 0.000 0.800 281 E CB -0.665 28.112 29.700 -1.538 0.000 0.756 281 E HN 0.327 nan 8.360 nan 0.000 0.449 282 V N 1.050 120.992 119.914 0.046 0.000 2.252 282 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 282 V C 2.242 178.334 176.094 -0.004 0.000 1.056 282 V CA 1.848 64.263 62.300 0.192 0.000 1.022 282 V CB -0.444 31.459 31.823 0.135 0.000 0.641 282 V HN 0.247 nan 8.190 nan 0.000 0.445 283 I N -0.673 119.837 120.570 -0.099 0.000 2.179 283 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 283 I C 2.072 178.043 176.117 -0.243 0.000 1.088 283 I CA 1.704 62.816 61.300 -0.313 0.000 1.357 283 I CB -0.308 37.521 38.000 -0.285 0.000 1.051 283 I HN 0.179 nan 8.210 nan 0.000 0.409 284 L N -0.564 120.718 121.223 0.098 0.000 2.141 284 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 284 L C 2.288 179.306 176.870 0.247 0.000 1.094 284 L CA 1.476 56.489 54.840 0.288 0.000 0.763 284 L CB -0.867 41.458 42.059 0.442 0.000 0.908 284 L HN 0.223 nan 8.230 nan 0.000 0.437 285 T N 0.092 114.797 114.554 0.252 0.000 2.821 285 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 285 T C 1.948 176.739 174.700 0.151 0.000 1.046 285 T CA 1.045 63.288 62.100 0.238 0.000 1.139 285 T CB -0.082 69.062 68.868 0.460 0.000 0.871 285 T HN 0.188 nan 8.240 nan 0.000 0.454 286 L N -0.431 120.822 121.223 0.051 0.000 2.044 286 L HA 0.086 4.426 4.340 -0.000 0.000 0.205 286 L C 2.328 179.298 176.870 0.166 0.000 1.075 286 L CA 1.346 56.205 54.840 0.033 0.000 0.747 286 L CB -0.585 41.274 42.059 -0.334 0.000 0.903 286 L HN 0.267 nan 8.230 nan 0.000 0.435 287 F N 0.210 120.204 119.950 0.073 0.000 2.161 287 F HA -0.197 4.330 4.527 -0.000 0.000 0.300 287 F C 2.534 178.357 175.800 0.039 0.000 1.089 287 F CA 0.530 58.588 58.000 0.096 0.000 1.282 287 F CB -0.634 38.448 39.000 0.137 0.000 1.010 287 F HN 0.155 nan 8.300 nan 0.000 0.485 288 G N 0.115 109.027 108.800 0.187 0.000 2.491 288 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 288 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 288 G C 1.420 176.218 174.900 -0.169 0.000 1.180 288 G CA 0.770 45.865 45.100 -0.008 0.000 0.774 288 G HN 0.308 nan 8.290 nan 0.000 0.562 289 F N 0.841 120.644 119.950 -0.246 0.000 2.365 289 F HA 0.062 4.589 4.527 -0.000 0.000 0.300 289 F C 2.557 178.140 175.800 -0.362 0.000 1.090 289 F CA 1.111 58.798 58.000 -0.521 0.000 1.408 289 F CB 0.152 38.389 39.000 -1.272 0.000 1.060 289 F HN 0.068 nan 8.300 nan 0.000 0.534 290 K N 1.207 121.663 120.400 0.094 0.000 2.097 290 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 290 K C 1.706 178.411 176.600 0.175 0.000 1.050 290 K CA 1.513 57.992 56.287 0.320 0.000 0.938 290 K CB -0.592 32.150 32.500 0.404 0.000 0.718 290 K HN 0.276 nan 8.250 nan 0.000 0.442 291 L N -0.039 121.226 121.223 0.070 0.000 2.156 291 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 291 L C 2.155 178.981 176.870 -0.074 0.000 1.095 291 L CA 0.350 55.187 54.840 -0.004 0.000 0.770 291 L CB -0.300 41.734 42.059 -0.042 0.000 0.914 291 L HN 0.168 nan 8.230 nan 0.000 0.439 292 L N -1.047 120.078 121.223 -0.162 0.000 2.095 292 L HA -0.097 4.243 4.340 -0.000 0.000 0.204 292 L C 0.130 176.708 176.870 -0.487 0.000 1.080 292 L CA 1.636 56.224 54.840 -0.420 0.000 0.759 292 L CB -0.005 41.665 42.059 -0.648 0.000 0.914 292 L HN 0.120 nan 8.230 nan 0.000 0.439 293 Y N -0.415 119.959 120.300 0.125 0.000 2.511 293 Y HA 0.371 4.921 4.550 -0.000 0.000 0.356 293 Y C -1.745 174.285 175.900 0.217 0.000 1.002 293 Y CA -2.388 55.829 58.100 0.195 0.000 1.127 293 Y CB -0.046 38.553 38.460 0.232 0.000 1.137 293 Y HN 0.069 nan 8.280 nan 0.000 0.652 294 P HA -0.089 nan 4.420 nan 0.000 0.231 294 P C -0.066 177.359 177.300 0.208 0.000 1.158 294 P CA 1.357 64.589 63.100 0.220 0.000 0.763 294 P CB 0.489 32.270 31.700 0.136 0.000 0.805 295 D N -2.530 117.963 120.400 0.155 0.000 2.433 295 D HA 0.034 4.674 4.640 -0.000 0.000 0.211 295 D C 1.190 177.388 176.300 -0.170 0.000 1.114 295 D CA 0.281 54.290 54.000 0.016 0.000 0.837 295 D CB 0.056 40.760 40.800 -0.160 0.000 0.984 295 D HN 0.294 nan 8.370 nan 0.000 0.505 296 H N -1.363 117.782 119.070 0.126 0.000 3.233 296 H HA 0.226 4.782 4.556 -0.000 0.000 0.263 296 H C -0.687 174.543 175.328 -0.163 0.000 1.168 296 H CA -0.114 55.930 56.048 -0.007 0.000 1.159 296 H CB 1.038 30.832 29.762 0.054 0.000 1.593 296 H HN 0.036 nan 8.280 nan 0.000 0.580 297 F N 3.141 122.926 119.950 -0.274 0.000 2.577 297 F HA 0.317 4.844 4.527 -0.000 0.000 0.344 297 F C -0.720 174.955 175.800 -0.209 0.000 1.145 297 F CA -0.740 57.183 58.000 -0.128 0.000 0.996 297 F CB 0.747 39.853 39.000 0.176 0.000 1.248 297 F HN -0.015 nan 8.300 nan 0.000 0.447 298 H N 6.712 125.778 119.070 -0.007 0.000 2.469 298 H HA 0.588 5.144 4.556 -0.000 0.000 0.342 298 H C -0.887 174.514 175.328 0.123 0.000 1.115 298 H CA -0.849 55.257 56.048 0.098 0.000 1.204 298 H CB 2.175 31.987 29.762 0.084 0.000 1.492 298 H HN 0.548 nan 8.280 nan 0.000 0.499 299 L N 3.708 125.144 121.223 0.354 0.000 2.362 299 L HA 0.451 4.791 4.340 -0.000 0.000 0.275 299 L C -0.370 176.742 176.870 0.404 0.000 0.998 299 L CA -0.478 54.610 54.840 0.413 0.000 0.820 299 L CB 1.848 44.131 42.059 0.373 0.000 1.270 299 L HN 0.242 nan 8.230 nan 0.000 0.415 300 L N 2.304 123.751 121.223 0.373 0.000 2.330 300 L HA 0.603 4.943 4.340 -0.000 0.000 0.271 300 L C 0.031 176.967 176.870 0.109 0.000 1.013 300 L CA -0.778 54.189 54.840 0.211 0.000 0.816 300 L CB 2.157 44.296 42.059 0.133 0.000 1.287 300 L HN 0.587 nan 8.230 nan 0.000 0.435 301 R N 0.209 120.734 120.500 0.041 0.000 2.539 301 R HA 0.530 4.870 4.340 -0.000 0.000 0.275 301 R C -0.197 175.948 176.300 -0.259 0.000 1.077 301 R CA 0.010 56.048 56.100 -0.104 0.000 1.097 301 R CB 1.093 31.385 30.300 -0.014 0.000 1.018 301 R HN 0.829 nan 8.270 nan 0.000 0.483 302 G N 1.142 109.645 108.800 -0.495 0.000 2.630 302 G HA2 0.077 4.037 3.960 -0.000 0.000 0.296 302 G HA3 0.077 4.037 3.960 -0.000 0.000 0.296 302 G C 0.187 174.831 174.900 -0.426 0.000 1.285 302 G CA -0.747 43.928 45.100 -0.707 0.000 0.958 302 G HN 0.803 nan 8.290 nan 0.000 0.479 303 N N -0.506 117.989 118.700 -0.342 0.000 2.272 303 N HA -0.177 4.563 4.740 -0.000 0.000 0.185 303 N C 0.926 176.225 175.510 -0.350 0.000 1.014 303 N CA 1.246 53.999 53.050 -0.496 0.000 0.870 303 N CB -0.254 37.443 38.487 -1.317 0.000 0.975 303 N HN 0.596 nan 8.380 nan 0.000 0.433 304 H N -0.100 118.791 119.070 -0.297 0.000 2.539 304 H HA 0.162 4.718 4.556 -0.000 0.000 0.267 304 H C 0.186 175.398 175.328 -0.193 0.000 0.982 304 H CA 0.219 56.179 56.048 -0.146 0.000 1.146 304 H CB 0.491 30.193 29.762 -0.099 0.000 1.382 304 H HN 0.250 nan 8.280 nan 0.000 0.577 305 E N 0.935 120.970 120.200 -0.275 0.000 2.320 305 E HA 0.119 4.469 4.350 -0.000 0.000 0.234 305 E C -0.401 176.188 176.600 -0.017 0.000 1.290 305 E CA 0.001 56.095 56.400 -0.510 0.000 1.545 305 E CB 0.242 29.463 29.700 -0.799 0.000 1.379 305 E HN 0.093 nan 8.360 nan 0.000 0.437 306 T N -0.299 114.350 114.554 0.158 0.000 2.876 306 T HA 0.136 4.486 4.350 -0.000 0.000 0.289 306 T C 0.336 175.244 174.700 0.347 0.000 1.014 306 T CA -0.829 61.419 62.100 0.246 0.000 0.986 306 T CB 1.671 70.661 68.868 0.203 0.000 1.021 306 T HN -0.077 nan 8.240 nan 0.000 0.458 307 D N 1.935 122.534 120.400 0.332 0.000 2.104 307 D HA -0.114 4.525 4.640 -0.000 0.000 0.194 307 D C 1.709 178.204 176.300 0.325 0.000 0.994 307 D CA 1.427 55.649 54.000 0.370 0.000 0.830 307 D CB -0.192 40.775 40.800 0.279 0.000 0.959 307 D HN 0.484 nan 8.370 nan 0.000 0.452 308 N N -0.047 118.811 118.700 0.263 0.000 2.104 308 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 308 N C 1.566 177.236 175.510 0.267 0.000 1.024 308 N CA 1.014 54.204 53.050 0.233 0.000 0.853 308 N CB -0.178 38.444 38.487 0.225 0.000 1.008 308 N HN 0.080 nan 8.380 nan 0.000 0.424 309 M N 0.328 120.123 119.600 0.326 0.000 2.287 309 M HA 0.092 4.572 4.480 -0.000 0.000 0.266 309 M C 1.208 177.807 176.300 0.499 0.000 1.079 309 M CA 1.141 56.692 55.300 0.419 0.000 1.146 309 M CB -0.280 32.468 32.600 0.247 0.000 1.374 309 M HN 0.162 nan 8.290 nan 0.000 0.435 310 N N -0.186 118.795 118.700 0.468 0.000 2.223 310 N HA -0.211 4.529 4.740 -0.000 0.000 0.185 310 N C 1.044 176.742 175.510 0.313 0.000 1.016 310 N CA 1.236 54.597 53.050 0.519 0.000 0.863 310 N CB -0.087 38.852 38.487 0.753 0.000 0.983 310 N HN 0.589 nan 8.380 nan 0.000 0.429 311 Q N -0.206 119.725 119.800 0.217 0.000 2.365 311 Q HA 0.124 4.464 4.340 -0.000 0.000 0.203 311 Q C 0.896 176.900 176.000 0.006 0.000 0.929 311 Q CA 0.387 56.230 55.803 0.068 0.000 0.948 311 Q CB 0.479 29.255 28.738 0.062 0.000 1.043 311 Q HN 0.363 nan 8.270 nan 0.000 0.505 312 I N -1.326 119.226 120.570 -0.030 0.000 4.338 312 I HA 0.052 4.222 4.170 -0.000 0.000 0.315 312 I C 0.447 176.320 176.117 -0.407 0.000 1.262 312 I CA 0.256 61.383 61.300 -0.288 0.000 1.298 312 I CB -0.008 37.669 38.000 -0.538 0.000 1.257 312 I HN 0.111 nan 8.210 nan 0.000 0.444 313 Y N 1.389 121.798 120.300 0.182 0.000 2.507 313 Y HA 0.518 5.068 4.550 -0.000 0.000 0.254 313 Y C 1.779 177.767 175.900 0.147 0.000 1.171 313 Y CA 0.371 58.574 58.100 0.172 0.000 1.238 313 Y CB 0.406 39.012 38.460 0.243 0.000 1.148 313 Y HN 0.289 nan 8.280 nan 0.000 0.525 314 G N -0.602 108.333 108.800 0.226 0.000 2.376 314 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.208 314 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.208 314 G C 1.079 176.071 174.900 0.153 0.000 1.032 314 G CA 0.205 45.421 45.100 0.193 0.000 0.641 314 G HN 0.246 nan 8.290 nan 0.000 0.503 315 F N 2.167 122.162 119.950 0.074 0.000 2.065 315 F HA 0.028 4.555 4.527 -0.000 0.000 0.298 315 F C 2.389 178.176 175.800 -0.021 0.000 1.112 315 F CA 2.757 60.782 58.000 0.041 0.000 1.212 315 F CB -0.288 38.827 39.000 0.191 0.000 0.975 315 F HN 0.425 nan 8.300 nan 0.000 0.476 316 E N -0.368 119.728 120.200 -0.173 0.000 2.038 316 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 316 E C 2.512 178.851 176.600 -0.436 0.000 1.000 316 E CA 1.287 57.211 56.400 -0.793 0.000 0.803 316 E CB -0.880 28.245 29.700 -0.958 0.000 0.750 316 E HN 0.483 nan 8.360 nan 0.000 0.448 317 G N 0.894 109.576 108.800 -0.196 0.000 2.469 317 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.219 317 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.219 317 G C 1.450 176.330 174.900 -0.033 0.000 1.150 317 G CA 1.094 46.167 45.100 -0.044 0.000 0.763 317 G HN 0.438 nan 8.290 nan 0.000 0.561 318 E N -0.227 119.789 120.200 -0.307 0.000 2.072 318 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 318 E C 2.655 178.988 176.600 -0.445 0.000 0.982 318 E CA 0.800 56.711 56.400 -0.816 0.000 0.803 318 E CB -0.039 29.073 29.700 -0.980 0.000 0.755 318 E HN 0.238 nan 8.360 nan 0.000 0.453 319 V N 1.543 121.206 119.914 -0.419 0.000 2.407 319 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 319 V C 2.193 178.266 176.094 -0.036 0.000 1.055 319 V CA 1.927 64.098 62.300 -0.215 0.000 1.049 319 V CB -0.379 31.280 31.823 -0.273 0.000 0.662 319 V HN 0.225 nan 8.190 nan 0.000 0.455 320 K N -0.017 120.336 120.400 -0.078 0.000 2.155 320 K HA 0.009 4.329 4.320 -0.000 0.000 0.203 320 K C 2.281 178.890 176.600 0.015 0.000 1.052 320 K CA 1.178 57.463 56.287 -0.003 0.000 0.948 320 K CB -0.274 32.206 32.500 -0.033 0.000 0.728 320 K HN 0.476 nan 8.250 nan 0.000 0.448 321 A N 1.895 124.728 122.820 0.022 0.000 1.873 321 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 321 A C 1.789 179.363 177.584 -0.017 0.000 1.186 321 A CA 1.371 53.450 52.037 0.069 0.000 0.616 321 A CB -0.143 19.027 19.000 0.285 0.000 0.823 321 A HN 0.151 nan 8.150 nan 0.000 0.442 322 K N -2.548 117.779 120.400 -0.121 0.000 2.305 322 K HA 0.117 4.437 4.320 -0.000 0.000 0.199 322 K C 0.213 176.485 176.600 -0.548 0.000 1.047 322 K CA 0.709 56.789 56.287 -0.345 0.000 0.976 322 K CB 0.023 32.239 32.500 -0.472 0.000 0.765 322 K HN 0.573 nan 8.250 nan 0.000 0.474 323 Y N -0.326 119.973 120.300 -0.001 0.000 3.253 323 Y HA 0.137 4.687 4.550 -0.000 0.000 0.267 323 Y C 0.504 176.417 175.900 0.022 0.000 2.071 323 Y CA -1.010 57.090 58.100 0.000 0.000 0.845 323 Y CB 0.106 38.548 38.460 -0.030 0.000 1.446 323 Y HN -0.216 nan 8.280 nan 0.000 0.587 324 T N -1.460 113.251 114.554 0.262 0.000 2.918 324 T HA 0.641 4.991 4.350 -0.000 0.000 0.286 324 T C 0.516 175.311 174.700 0.158 0.000 1.026 324 T CA -0.336 61.868 62.100 0.173 0.000 1.031 324 T CB 1.654 70.630 68.868 0.180 0.000 1.046 324 T HN 0.684 nan 8.240 nan 0.000 0.479 325 A N 0.356 123.250 122.820 0.124 0.000 2.264 325 A HA 0.042 4.362 4.320 -0.000 0.000 0.207 325 A C 1.929 179.619 177.584 0.176 0.000 1.196 325 A CA 0.989 53.105 52.037 0.131 0.000 0.778 325 A CB -0.828 18.227 19.000 0.091 0.000 0.779 325 A HN 0.930 nan 8.150 nan 0.000 0.483 326 Q N -1.768 118.131 119.800 0.166 0.000 2.378 326 Q HA 0.136 4.476 4.340 -0.000 0.000 0.229 326 Q C 1.739 177.833 176.000 0.157 0.000 0.882 326 Q CA 0.585 56.483 55.803 0.157 0.000 0.936 326 Q CB 0.010 28.831 28.738 0.137 0.000 1.092 326 Q HN 0.552 nan 8.270 nan 0.000 0.535 327 M N -0.236 119.442 119.600 0.129 0.000 2.132 327 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 327 M C 1.665 177.946 176.300 -0.032 0.000 1.065 327 M CA 1.531 56.757 55.300 -0.122 0.000 1.122 327 M CB -0.482 31.972 32.600 -0.244 0.000 1.365 327 M HN 0.354 nan 8.290 nan 0.000 0.411 328 Y N 0.838 121.179 120.300 0.067 0.000 2.128 328 Y HA -0.245 4.305 4.550 -0.000 0.000 0.284 328 Y C 2.238 178.217 175.900 0.132 0.000 1.154 328 Y CA 2.540 60.727 58.100 0.145 0.000 1.149 328 Y CB -0.653 37.822 38.460 0.025 0.000 0.976 328 Y HN 0.505 nan 8.280 nan 0.000 0.505 329 E N -0.427 119.779 120.200 0.008 0.000 2.130 329 E HA -0.255 4.095 4.350 -0.000 0.000 0.196 329 E C 2.042 178.581 176.600 -0.101 0.000 0.998 329 E CA 1.387 57.749 56.400 -0.063 0.000 0.806 329 E CB -0.344 29.392 29.700 0.059 0.000 0.738 329 E HN 0.480 nan 8.360 nan 0.000 0.459 330 L N -0.071 121.099 121.223 -0.089 0.000 2.179 330 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 330 L C 1.716 178.484 176.870 -0.170 0.000 1.096 330 L CA 1.318 56.089 54.840 -0.116 0.000 0.779 330 L CB -0.511 41.470 42.059 -0.130 0.000 0.922 330 L HN 0.093 nan 8.230 nan 0.000 0.443 331 F N 0.161 119.964 119.950 -0.245 0.000 2.031 331 F HA -0.229 4.298 4.527 -0.000 0.000 0.295 331 F C 3.007 178.474 175.800 -0.554 0.000 1.133 331 F CA 1.890 59.662 58.000 -0.380 0.000 1.188 331 F CB -1.303 37.506 39.000 -0.318 0.000 0.974 331 F HN 0.294 nan 8.300 nan 0.000 0.473 332 S N -0.529 115.000 115.700 -0.286 0.000 2.440 332 S HA -0.226 4.244 4.470 -0.000 0.000 0.240 332 S C 1.806 176.433 174.600 0.046 0.000 1.014 332 S CA 1.639 59.774 58.200 -0.108 0.000 0.980 332 S CB -0.610 62.485 63.200 -0.175 0.000 0.775 332 S HN 0.564 nan 8.310 nan 0.000 0.499 333 E N 0.287 120.494 120.200 0.012 0.000 2.112 333 E HA -0.054 4.295 4.350 -0.000 0.000 0.190 333 E C 2.279 178.998 176.600 0.198 0.000 0.979 333 E CA 1.267 57.721 56.400 0.090 0.000 0.814 333 E CB -0.110 29.634 29.700 0.074 0.000 0.762 333 E HN 0.664 nan 8.360 nan 0.000 0.460 334 V N -1.246 118.772 119.914 0.173 0.000 2.591 334 V HA -0.127 3.993 4.120 -0.000 0.000 0.249 334 V C 1.959 178.321 176.094 0.446 0.000 1.053 334 V CA 0.984 63.438 62.300 0.256 0.000 1.068 334 V CB -0.647 31.192 31.823 0.027 0.000 0.689 334 V HN 0.074 nan 8.190 nan 0.000 0.462 335 F N 1.943 122.063 119.950 0.283 0.000 2.236 335 F HA -0.050 4.477 4.527 -0.000 0.000 0.302 335 F C 2.501 178.398 175.800 0.163 0.000 1.073 335 F CA 1.547 59.713 58.000 0.276 0.000 1.336 335 F CB -0.909 38.238 39.000 0.244 0.000 1.040 335 F HN 0.372 nan 8.300 nan 0.000 0.507 336 E N -2.441 117.915 120.200 0.261 0.000 2.358 336 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 336 E C 1.267 177.772 176.600 -0.158 0.000 1.010 336 E CA 0.610 57.003 56.400 -0.011 0.000 0.856 336 E CB -0.295 29.303 29.700 -0.171 0.000 0.795 336 E HN 0.477 nan 8.360 nan 0.000 0.504 337 W N 1.002 122.402 121.300 0.167 0.000 3.330 337 W HA 0.240 4.900 4.660 -0.000 0.000 0.348 337 W C -0.053 176.553 176.519 0.145 0.000 1.205 337 W CA -0.530 56.890 57.345 0.126 0.000 1.841 337 W CB 0.448 29.959 29.460 0.085 0.000 1.084 337 W HN -0.130 nan 8.180 nan 0.000 0.665 338 L N 2.559 123.983 121.223 0.335 0.000 2.319 338 L HA 0.276 4.616 4.340 -0.000 0.000 0.280 338 L C -1.785 175.219 176.870 0.223 0.000 1.099 338 L CA -2.011 53.011 54.840 0.304 0.000 0.828 338 L CB 0.422 42.665 42.059 0.307 0.000 1.150 338 L HN -0.426 nan 8.230 nan 0.000 0.442 339 P HA -0.055 nan 4.420 nan 0.000 0.269 339 P C 0.461 177.839 177.300 0.129 0.000 1.205 339 P CA 0.236 63.436 63.100 0.166 0.000 0.780 339 P CB 0.599 32.393 31.700 0.156 0.000 0.858 340 L N 0.099 121.385 121.223 0.106 0.000 2.556 340 L HA 0.387 4.727 4.340 -0.000 0.000 0.226 340 L C 0.878 177.793 176.870 0.076 0.000 1.089 340 L CA 0.343 55.234 54.840 0.085 0.000 0.864 340 L CB 0.017 42.130 42.059 0.090 0.000 1.067 340 L HN 0.400 nan 8.230 nan 0.000 0.477 341 A N -0.234 122.636 122.820 0.082 0.000 2.608 341 A HA 0.621 4.941 4.320 -0.000 0.000 0.292 341 A C -1.568 176.051 177.584 0.057 0.000 1.066 341 A CA -0.380 51.697 52.037 0.067 0.000 0.676 341 A CB 1.743 20.792 19.000 0.083 0.000 1.277 341 A HN 0.013 nan 8.150 nan 0.000 0.413 342 Q N -0.142 119.680 119.800 0.036 0.000 2.359 342 Q HA 0.597 4.937 4.340 -0.000 0.000 0.274 342 Q C -1.753 174.244 176.000 -0.006 0.000 1.074 342 Q CA -0.546 55.260 55.803 0.005 0.000 0.810 342 Q CB 2.357 31.086 28.738 -0.014 0.000 1.342 342 Q HN 1.143 nan 8.270 nan 0.000 0.427 343 C N 5.381 124.670 119.300 -0.019 0.000 2.369 343 C HA 0.654 5.113 4.460 -0.000 0.000 0.322 343 C C -0.758 174.206 174.990 -0.042 0.000 1.258 343 C CA -0.499 58.505 59.018 -0.023 0.000 1.487 343 C CB 0.049 27.790 27.740 0.001 0.000 2.165 343 C HN 0.851 nan 8.230 nan 0.000 0.483 344 I N 6.826 127.364 120.570 -0.053 0.000 2.328 344 I HA 0.308 4.478 4.170 -0.000 0.000 0.287 344 I C -0.006 176.087 176.117 -0.040 0.000 1.012 344 I CA -0.027 61.245 61.300 -0.047 0.000 1.195 344 I CB 0.834 38.806 38.000 -0.047 0.000 1.350 344 I HN 0.772 nan 8.210 nan 0.000 0.464 345 N N 4.916 123.600 118.700 -0.027 0.000 2.735 345 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 345 N C 1.079 176.579 175.510 -0.018 0.000 1.083 345 N CA 1.247 54.286 53.050 -0.018 0.000 0.703 345 N CB -1.337 37.143 38.487 -0.011 0.000 1.005 345 N HN 1.091 nan 8.380 nan 0.000 0.550 346 G N -1.221 107.567 108.800 -0.021 0.000 2.249 346 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.269 346 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.269 346 G C 1.209 176.096 174.900 -0.021 0.000 0.979 346 G CA 1.362 46.451 45.100 -0.019 0.000 0.644 346 G HN 0.455 nan 8.290 nan 0.000 0.546 347 K N -0.688 119.695 120.400 -0.029 0.000 2.244 347 K HA 0.348 4.668 4.320 -0.000 0.000 0.200 347 K C 0.978 177.516 176.600 -0.104 0.000 1.052 347 K CA 0.740 57.008 56.287 -0.032 0.000 0.980 347 K CB 0.355 32.852 32.500 -0.005 0.000 0.838 347 K HN 0.371 nan 8.250 nan 0.000 0.481 348 V N 2.707 122.523 119.914 -0.163 0.000 2.417 348 V HA 0.314 4.434 4.120 -0.000 0.000 0.291 348 V C -0.770 175.214 176.094 -0.184 0.000 1.024 348 V CA -1.058 61.044 62.300 -0.331 0.000 0.861 348 V CB 1.671 33.232 31.823 -0.437 0.000 0.985 348 V HN 0.011 nan 8.190 nan 0.000 0.436 349 L N 7.347 128.481 121.223 -0.148 0.000 2.313 349 L HA 0.735 5.074 4.340 -0.000 0.000 0.283 349 L C -0.493 176.345 176.870 -0.054 0.000 1.013 349 L CA -0.126 54.692 54.840 -0.036 0.000 0.816 349 L CB 1.385 43.495 42.059 0.086 0.000 1.236 349 L HN 0.696 nan 8.230 nan 0.000 0.419 350 I N 4.366 124.920 120.570 -0.027 0.000 2.545 350 I HA 0.674 4.844 4.170 -0.000 0.000 0.292 350 I C -1.056 175.063 176.117 0.003 0.000 1.040 350 I CA -0.681 60.611 61.300 -0.013 0.000 1.068 350 I CB 2.132 40.132 38.000 -0.000 0.000 1.251 350 I HN 0.759 nan 8.210 nan 0.000 0.424 351 M N 3.167 122.762 119.600 -0.010 0.000 2.569 351 M HA 0.380 4.859 4.480 -0.000 0.000 0.279 351 M C -0.161 176.139 176.300 0.001 0.000 1.253 351 M CA -0.497 54.799 55.300 -0.007 0.000 0.867 351 M CB 1.626 34.188 32.600 -0.063 0.000 1.727 351 M HN 0.843 nan 8.290 nan 0.000 0.467 352 H N 2.018 121.035 119.070 -0.089 0.000 2.254 352 H HA 0.041 4.597 4.556 -0.000 0.000 0.294 352 H C 1.515 176.775 175.328 -0.114 0.000 1.071 352 H CA 3.596 59.583 56.048 -0.101 0.000 1.228 352 H CB -0.390 29.278 29.762 -0.156 0.000 1.358 352 H HN 0.886 nan 8.280 nan 0.000 0.495 353 G N -1.485 107.068 108.800 -0.413 0.000 2.662 353 G HA2 0.351 4.311 3.960 -0.000 0.000 0.215 353 G HA3 0.351 4.311 3.960 -0.000 0.000 0.215 353 G C 0.573 175.309 174.900 -0.273 0.000 1.310 353 G CA 0.692 45.449 45.100 -0.572 0.000 0.849 353 G HN 0.872 nan 8.290 nan 0.000 0.568 354 G N -1.839 106.815 108.800 -0.243 0.000 2.435 354 G HA2 0.426 4.385 3.960 -0.000 0.000 0.296 354 G HA3 0.426 4.385 3.960 -0.000 0.000 0.296 354 G C -0.880 173.639 174.900 -0.635 0.000 1.240 354 G CA -0.715 44.285 45.100 -0.167 0.000 0.872 354 G HN 0.374 nan 8.290 nan 0.000 0.480 355 L N -0.277 120.285 121.223 -1.102 0.000 2.482 355 L HA 0.515 4.855 4.340 -0.000 0.000 0.242 355 L C 0.211 176.419 176.870 -1.104 0.000 1.210 355 L CA -0.463 53.555 54.840 -1.371 0.000 0.819 355 L CB 0.170 41.349 42.059 -1.467 0.000 1.203 355 L HN 0.410 nan 8.230 nan 0.000 0.495 356 F N -1.557 118.147 119.950 -0.409 0.000 2.375 356 F HA 0.283 4.810 4.527 -0.000 0.000 0.317 356 F C 1.446 177.204 175.800 -0.069 0.000 1.124 356 F CA -0.581 57.322 58.000 -0.162 0.000 1.050 356 F CB 0.434 39.389 39.000 -0.074 0.000 1.314 356 F HN 0.336 nan 8.300 nan 0.000 0.511 357 S N -1.244 114.581 115.700 0.208 0.000 2.348 357 S HA -0.025 4.445 4.470 -0.000 0.000 0.219 357 S C 0.303 174.979 174.600 0.126 0.000 1.033 357 S CA 0.493 58.776 58.200 0.139 0.000 0.974 357 S CB -0.339 62.929 63.200 0.112 0.000 0.868 357 S HN 0.553 nan 8.310 nan 0.000 0.459 358 E N 1.463 121.739 120.200 0.127 0.000 2.373 358 E HA 0.101 4.451 4.350 -0.000 0.000 0.263 358 E C -0.014 176.634 176.600 0.080 0.000 1.073 358 E CA -0.150 56.296 56.400 0.076 0.000 0.894 358 E CB 0.451 30.173 29.700 0.037 0.000 1.008 358 E HN 0.220 nan 8.360 nan 0.000 0.420 359 D N 2.311 122.744 120.400 0.055 0.000 2.289 359 D HA -0.041 4.599 4.640 -0.000 0.000 0.207 359 D C 1.485 177.803 176.300 0.030 0.000 0.966 359 D CA 0.460 54.495 54.000 0.059 0.000 0.868 359 D CB 0.180 41.009 40.800 0.048 0.000 0.943 359 D HN 0.614 nan 8.370 nan 0.000 0.514 360 G N 1.733 110.527 108.800 -0.010 0.000 2.879 360 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.200 360 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.200 360 G C 0.438 175.290 174.900 -0.080 0.000 1.437 360 G CA 0.884 45.956 45.100 -0.046 0.000 0.835 360 G HN 0.168 nan 8.290 nan 0.000 0.640 361 V N 0.511 120.330 119.914 -0.159 0.000 3.858 361 V HA -0.072 4.048 4.120 -0.000 0.000 0.532 361 V C 0.433 176.415 176.094 -0.187 0.000 0.683 361 V CA 1.046 63.185 62.300 -0.269 0.000 2.076 361 V CB -2.128 29.361 31.823 -0.557 0.000 2.467 361 V HN 1.338 nan 8.190 nan 0.000 0.517 362 T N 2.069 116.511 114.554 -0.186 0.000 2.865 362 T HA 0.738 5.088 4.350 -0.000 0.000 0.294 362 T C 0.682 175.316 174.700 -0.111 0.000 1.119 362 T CA -0.498 61.478 62.100 -0.207 0.000 1.007 362 T CB 1.808 70.581 68.868 -0.160 0.000 1.225 362 T HN 0.303 nan 8.240 nan 0.000 0.515 363 L N 0.405 121.562 121.223 -0.110 0.000 2.129 363 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 363 L C 2.623 179.492 176.870 -0.002 0.000 1.087 363 L CA 1.823 56.658 54.840 -0.008 0.000 0.757 363 L CB -0.410 41.634 42.059 -0.025 0.000 0.896 363 L HN 0.845 nan 8.230 nan 0.000 0.434 364 D N -0.097 120.283 120.400 -0.032 0.000 2.144 364 D HA -0.193 4.447 4.640 -0.000 0.000 0.200 364 D C 1.512 177.803 176.300 -0.016 0.000 0.978 364 D CA 1.106 55.094 54.000 -0.020 0.000 0.833 364 D CB 0.149 40.931 40.800 -0.030 0.000 0.961 364 D HN 0.286 nan 8.370 nan 0.000 0.470 365 D N 0.835 121.210 120.400 -0.041 0.000 2.126 365 D HA -0.184 4.456 4.640 -0.000 0.000 0.190 365 D C 2.220 178.512 176.300 -0.015 0.000 1.001 365 D CA 0.572 54.541 54.000 -0.051 0.000 0.841 365 D CB -0.321 40.407 40.800 -0.120 0.000 0.949 365 D HN 0.286 nan 8.370 nan 0.000 0.446 366 I N 1.010 121.589 120.570 0.016 0.000 2.091 366 I HA -0.273 3.897 4.170 -0.000 0.000 0.239 366 I C 2.445 178.603 176.117 0.068 0.000 1.061 366 I CA 1.274 62.621 61.300 0.078 0.000 1.317 366 I CB -1.069 37.015 38.000 0.140 0.000 1.031 366 I HN 0.066 nan 8.210 nan 0.000 0.401 367 R N 0.806 121.339 120.500 0.055 0.000 2.119 367 R HA -0.189 4.151 4.340 -0.000 0.000 0.246 367 R C 1.288 177.619 176.300 0.052 0.000 1.146 367 R CA 1.344 57.476 56.100 0.053 0.000 0.962 367 R CB -0.378 29.944 30.300 0.037 0.000 0.863 367 R HN 0.395 nan 8.270 nan 0.000 0.442 368 K N 0.851 121.274 120.400 0.037 0.000 3.041 368 K HA 0.223 4.543 4.320 -0.000 0.000 0.243 368 K C -0.432 176.189 176.600 0.036 0.000 1.167 368 K CA 0.032 56.340 56.287 0.035 0.000 1.235 368 K CB 0.189 32.700 32.500 0.019 0.000 1.205 368 K HN 0.143 nan 8.250 nan 0.000 0.448 369 I N 0.967 121.566 120.570 0.048 0.000 2.412 369 I HA 0.105 4.275 4.170 -0.000 0.000 0.296 369 I C 0.189 176.331 176.117 0.040 0.000 0.987 369 I CA -0.746 60.581 61.300 0.046 0.000 1.180 369 I CB 1.780 39.817 38.000 0.062 0.000 1.340 369 I HN 0.126 nan 8.210 nan 0.000 0.455 370 E N 5.850 126.063 120.200 0.023 0.000 1.802 370 E HA 0.076 4.426 4.350 -0.000 0.000 0.265 370 E C 0.988 177.561 176.600 -0.045 0.000 1.168 370 E CA -0.155 56.243 56.400 -0.003 0.000 1.033 370 E CB 0.597 30.296 29.700 -0.002 0.000 1.095 370 E HN 0.428 nan 8.360 nan 0.000 0.436 371 R N 3.357 123.820 120.500 -0.062 0.000 2.082 371 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 371 R C 0.842 176.998 176.300 -0.240 0.000 1.136 371 R CA 1.305 57.346 56.100 -0.098 0.000 0.935 371 R CB -0.170 30.102 30.300 -0.047 0.000 0.842 371 R HN 0.444 nan 8.270 nan 0.000 0.430 372 N N 2.268 120.646 118.700 -0.536 0.000 2.377 372 N HA -0.150 4.590 4.740 -0.000 0.000 0.299 372 N C -0.848 174.435 175.510 -0.378 0.000 1.251 372 N CA 0.756 53.330 53.050 -0.794 0.000 1.130 372 N CB -0.360 37.227 38.487 -1.500 0.000 1.487 372 N HN 0.472 nan 8.380 nan 0.000 0.490 373 R N -1.623 118.748 120.500 -0.214 0.000 3.086 373 R HA 0.187 4.527 4.340 -0.000 0.000 0.286 373 R C -1.402 174.888 176.300 -0.018 0.000 0.958 373 R CA -0.973 55.074 56.100 -0.090 0.000 0.822 373 R CB 0.220 30.483 30.300 -0.063 0.000 1.382 373 R HN -0.030 nan 8.270 nan 0.000 0.519 374 Q N 0.262 120.077 119.800 0.026 0.000 2.368 374 Q HA 0.416 4.755 4.340 -0.000 0.000 0.237 374 Q C -2.144 173.898 176.000 0.070 0.000 0.987 374 Q CA -1.724 54.121 55.803 0.071 0.000 0.896 374 Q CB 0.664 29.454 28.738 0.087 0.000 1.241 374 Q HN 0.407 nan 8.270 nan 0.000 0.485 375 P HA 0.252 nan 4.420 nan 0.000 0.278 375 P C -2.332 175.021 177.300 0.090 0.000 1.238 375 P CA -1.153 62.015 63.100 0.114 0.000 0.794 375 P CB -0.037 31.776 31.700 0.188 0.000 0.955 376 P HA 0.093 nan 4.420 nan 0.000 0.274 376 P C 0.157 177.473 177.300 0.027 0.000 1.231 376 P CA 0.043 63.171 63.100 0.047 0.000 0.790 376 P CB 0.363 32.092 31.700 0.048 0.000 0.951 377 D N -0.394 120.010 120.400 0.006 0.000 2.392 377 D HA -0.019 4.621 4.640 -0.000 0.000 0.228 377 D C 0.405 176.675 176.300 -0.050 0.000 1.003 377 D CA 0.973 54.951 54.000 -0.037 0.000 0.917 377 D CB -0.000 40.784 40.800 -0.026 0.000 0.890 377 D HN 0.449 nan 8.370 nan 0.000 0.532 378 S N -2.062 113.633 115.700 -0.009 0.000 2.645 378 S HA 0.559 5.029 4.470 -0.000 0.000 0.268 378 S C -0.130 174.497 174.600 0.044 0.000 1.110 378 S CA -0.404 57.800 58.200 0.007 0.000 0.823 378 S CB 1.898 65.100 63.200 0.003 0.000 1.091 378 S HN 0.443 nan 8.310 nan 0.000 0.466 379 G N 0.844 109.686 108.800 0.071 0.000 2.422 379 G HA2 0.201 4.161 3.960 -0.000 0.000 0.607 379 G HA3 0.201 4.161 3.960 -0.000 0.000 0.607 379 G C -2.800 172.200 174.900 0.167 0.000 1.270 379 G CA -0.042 45.116 45.100 0.096 0.000 0.992 379 G HN 0.747 nan 8.290 nan 0.000 0.499 380 P HA -0.138 nan 4.420 nan 0.000 0.205 380 P C 2.277 179.767 177.300 0.317 0.000 1.181 380 P CA 2.280 65.607 63.100 0.378 0.000 0.933 380 P CB -0.098 31.706 31.700 0.174 0.000 0.775 381 M N -0.889 118.838 119.600 0.211 0.000 2.192 381 M HA -0.293 4.187 4.480 -0.000 0.000 0.256 381 M C 2.090 178.484 176.300 0.156 0.000 1.076 381 M CA 1.964 57.361 55.300 0.162 0.000 1.075 381 M CB -0.786 31.884 32.600 0.115 0.000 1.368 381 M HN 0.090 nan 8.290 nan 0.000 0.406 382 C N 0.901 120.295 119.300 0.156 0.000 2.489 382 C HA -0.117 4.343 4.460 -0.000 0.000 0.279 382 C C 2.127 177.225 174.990 0.181 0.000 1.266 382 C CA 1.440 60.565 59.018 0.179 0.000 1.707 382 C CB -1.084 26.710 27.740 0.090 0.000 2.059 382 C HN 0.623 nan 8.230 nan 0.000 0.481 383 D N 0.829 121.287 120.400 0.097 0.000 2.149 383 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 383 D C 1.922 178.118 176.300 -0.174 0.000 0.990 383 D CA 0.976 54.962 54.000 -0.024 0.000 0.839 383 D CB -0.663 40.083 40.800 -0.090 0.000 0.948 383 D HN 0.382 nan 8.370 nan 0.000 0.460 384 L N 0.240 121.357 121.223 -0.177 0.000 2.189 384 L HA -0.115 4.225 4.340 -0.000 0.000 0.214 384 L C 1.955 178.743 176.870 -0.136 0.000 1.097 384 L CA 1.354 56.058 54.840 -0.226 0.000 0.764 384 L CB -0.202 41.840 42.059 -0.029 0.000 0.900 384 L HN 0.052 nan 8.230 nan 0.000 0.436 385 L N -4.309 116.889 121.223 -0.041 0.000 2.731 385 L HA 0.051 4.391 4.340 -0.000 0.000 0.240 385 L C 1.062 177.733 176.870 -0.332 0.000 1.120 385 L CA -0.128 54.652 54.840 -0.099 0.000 0.913 385 L CB -0.027 42.015 42.059 -0.029 0.000 1.213 385 L HN 0.234 nan 8.230 nan 0.000 0.515 386 W N -0.561 120.557 121.300 -0.304 0.000 2.661 386 W HA 0.168 4.828 4.660 -0.000 0.000 0.288 386 W C 1.421 177.717 176.519 -0.372 0.000 1.014 386 W CA -0.166 56.955 57.345 -0.372 0.000 1.396 386 W CB 0.425 29.845 29.460 -0.067 0.000 0.963 386 W HN -0.097 nan 8.180 nan 0.000 0.584 387 S N 1.274 116.941 115.700 -0.054 0.000 2.572 387 S HA 0.243 4.713 4.470 -0.000 0.000 0.279 387 S C -0.266 174.363 174.600 0.047 0.000 1.341 387 S CA -0.115 58.121 58.200 0.061 0.000 1.043 387 S CB 1.196 64.475 63.200 0.132 0.000 0.887 387 S HN -0.015 nan 8.310 nan 0.000 0.516 388 D N 2.602 123.022 120.400 0.034 0.000 2.457 388 D HA 0.498 5.138 4.640 -0.000 0.000 0.240 388 D C -2.508 173.420 176.300 -0.620 0.000 1.041 388 D CA -1.435 52.483 54.000 -0.137 0.000 0.861 388 D CB 1.969 42.720 40.800 -0.081 0.000 1.394 388 D HN 0.381 nan 8.370 nan 0.000 0.473 389 P HA 0.073 nan 4.420 nan 0.000 0.272 389 P C -0.826 176.129 177.300 -0.576 0.000 1.240 389 P CA -0.267 62.107 63.100 -1.209 0.000 0.791 389 P CB 1.419 32.671 31.700 -0.748 0.000 0.978 390 Q N 1.319 120.941 119.800 -0.295 0.000 2.397 390 Q HA 0.309 4.649 4.340 -0.000 0.000 0.275 390 Q C -1.980 174.102 176.000 0.137 0.000 1.090 390 Q CA -2.248 53.516 55.803 -0.065 0.000 0.809 390 Q CB 2.812 31.515 28.738 -0.058 0.000 1.362 390 Q HN 0.182 nan 8.270 nan 0.000 0.431 391 P HA -0.159 nan 4.420 nan 0.000 0.214 391 P C 0.039 177.374 177.300 0.057 0.000 1.162 391 P CA 1.015 64.168 63.100 0.088 0.000 0.871 391 P CB 0.131 31.852 31.700 0.036 0.000 0.783 392 Q N 0.652 120.471 119.800 0.031 0.000 2.584 392 Q HA 0.094 4.433 4.340 -0.000 0.000 0.218 392 Q C -0.097 175.902 176.000 -0.000 0.000 1.079 392 Q CA 0.065 55.877 55.803 0.016 0.000 1.008 392 Q CB -0.001 28.749 28.738 0.020 0.000 1.267 392 Q HN 0.084 nan 8.270 nan 0.000 0.586 393 N N -0.528 118.172 118.700 -0.001 0.000 2.513 393 N HA 0.415 5.155 4.740 -0.000 0.000 0.274 393 N C 0.140 175.663 175.510 0.021 0.000 1.189 393 N CA 1.049 54.096 53.050 -0.004 0.000 0.975 393 N CB 0.984 39.470 38.487 -0.002 0.000 1.157 393 N HN 0.854 nan 8.380 nan 0.000 0.465 394 G N 0.929 109.751 108.800 0.036 0.000 2.781 394 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.683 394 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.683 394 G C -0.183 174.769 174.900 0.086 0.000 1.390 394 G CA -0.725 44.411 45.100 0.060 0.000 0.850 394 G HN 0.498 nan 8.290 nan 0.000 0.557 395 R N -0.251 120.308 120.500 0.098 0.000 2.828 395 R HA 0.844 5.184 4.340 -0.000 0.000 0.270 395 R C 0.620 176.971 176.300 0.086 0.000 1.244 395 R CA 0.263 56.432 56.100 0.115 0.000 1.143 395 R CB -0.216 30.149 30.300 0.109 0.000 1.128 395 R HN 1.233 nan 8.270 nan 0.000 0.587 396 S N -1.078 114.673 115.700 0.085 0.000 2.686 396 S HA 0.238 4.708 4.470 -0.000 0.000 0.273 396 S C -0.828 173.819 174.600 0.077 0.000 1.060 396 S CA -0.817 57.429 58.200 0.077 0.000 0.845 396 S CB 1.025 64.272 63.200 0.079 0.000 1.086 396 S HN 0.319 nan 8.310 nan 0.000 0.461 397 I N 2.376 122.998 120.570 0.087 0.000 2.598 397 I HA 0.138 4.308 4.170 -0.000 0.000 0.284 397 I C 1.170 177.329 176.117 0.069 0.000 1.140 397 I CA 0.318 61.668 61.300 0.084 0.000 1.420 397 I CB 0.767 38.831 38.000 0.106 0.000 1.387 397 I HN 0.684 nan 8.210 nan 0.000 0.553 398 S N 5.434 121.141 115.700 0.012 0.000 2.552 398 S HA 0.014 4.484 4.470 -0.000 0.000 0.289 398 S C 1.322 175.788 174.600 -0.223 0.000 1.304 398 S CA -0.127 58.033 58.200 -0.068 0.000 1.063 398 S CB 0.395 63.581 63.200 -0.022 0.000 0.848 398 S HN 0.561 nan 8.310 nan 0.000 0.499 399 K N 3.081 123.167 120.400 -0.523 0.000 2.283 399 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 399 K C 2.049 178.355 176.600 -0.490 0.000 1.048 399 K CA 1.087 56.686 56.287 -1.146 0.000 0.948 399 K CB 0.004 31.823 32.500 -1.135 0.000 0.742 399 K HN 0.547 nan 8.250 nan 0.000 0.458 400 R N -0.729 119.651 120.500 -0.201 0.000 2.200 400 R HA 0.031 4.371 4.340 -0.000 0.000 0.208 400 R C 1.299 177.612 176.300 0.022 0.000 1.033 400 R CA 0.819 56.918 56.100 -0.002 0.000 1.000 400 R CB 0.200 30.609 30.300 0.182 0.000 0.906 400 R HN 0.367 nan 8.270 nan 0.000 0.462 401 G N 0.611 109.389 108.800 -0.036 0.000 2.176 401 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.232 401 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.232 401 G C -0.174 174.653 174.900 -0.122 0.000 0.986 401 G CA 0.046 45.123 45.100 -0.038 0.000 0.643 401 G HN 0.308 nan 8.290 nan 0.000 0.522 402 V N -0.913 118.891 119.914 -0.183 0.000 2.971 402 V HA 0.846 4.965 4.120 -0.000 0.000 0.309 402 V C 0.678 176.670 176.094 -0.171 0.000 1.130 402 V CA 1.093 63.203 62.300 -0.318 0.000 0.964 402 V CB 1.451 32.773 31.823 -0.835 0.000 1.029 402 V HN 2.334 nan 8.190 nan 0.000 0.427 403 S N 2.962 118.587 115.700 -0.126 0.000 3.251 403 S HA -0.187 4.283 4.470 -0.000 0.000 0.633 403 S C 0.118 174.733 174.600 0.024 0.000 2.788 403 S CA 1.287 59.481 58.200 -0.009 0.000 3.086 403 S CB -1.450 61.791 63.200 0.067 0.000 0.327 403 S HN 2.823 nan 8.310 nan 0.000 1.718 404 C N 0.739 120.080 119.300 0.069 0.000 3.318 404 C HA 0.890 5.349 4.460 -0.000 0.000 0.329 404 C C -0.421 174.642 174.990 0.122 0.000 1.449 404 C CA -0.636 58.432 59.018 0.084 0.000 1.397 404 C CB 0.977 28.777 27.740 0.101 0.000 1.810 404 C HN 0.998 nan 8.230 nan 0.000 0.449 405 Q N 0.397 120.254 119.800 0.095 0.000 2.195 405 Q HA 0.789 5.129 4.340 -0.000 0.000 0.250 405 Q C -1.236 174.867 176.000 0.171 0.000 0.988 405 Q CA -0.230 55.593 55.803 0.035 0.000 0.911 405 Q CB 1.903 30.622 28.738 -0.033 0.000 1.258 405 Q HN 0.809 nan 8.270 nan 0.000 0.475 406 F N -2.815 117.166 119.950 0.052 0.000 2.619 406 F HA 0.727 5.254 4.527 -0.000 0.000 0.308 406 F C -0.276 175.579 175.800 0.092 0.000 1.097 406 F CA -1.164 56.873 58.000 0.061 0.000 0.953 406 F CB 0.816 39.846 39.000 0.049 0.000 1.287 406 F HN 0.554 nan 8.300 nan 0.000 0.446 407 G N 0.875 109.788 108.800 0.189 0.000 2.547 407 G HA2 0.537 4.497 3.960 -0.000 0.000 0.291 407 G HA3 0.537 4.497 3.960 -0.000 0.000 0.291 407 G C -2.097 172.599 174.900 -0.340 0.000 1.211 407 G CA -1.919 43.157 45.100 -0.040 0.000 0.950 407 G HN 0.497 nan 8.290 nan 0.000 0.504 408 P HA -0.120 nan 4.420 nan 0.000 0.219 408 P C 0.810 177.985 177.300 -0.209 0.000 1.146 408 P CA 1.618 64.234 63.100 -0.807 0.000 0.808 408 P CB 0.099 31.531 31.700 -0.447 0.000 0.779 409 D N 0.125 120.463 120.400 -0.103 0.000 2.097 409 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 409 D C 1.854 178.178 176.300 0.041 0.000 0.984 409 D CA 0.842 54.837 54.000 -0.009 0.000 0.826 409 D CB -1.555 39.247 40.800 0.004 0.000 0.973 409 D HN 0.025 nan 8.370 nan 0.000 0.460 410 V N 0.576 120.529 119.914 0.064 0.000 2.407 410 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 410 V C 2.497 178.665 176.094 0.123 0.000 1.055 410 V CA 2.153 64.517 62.300 0.107 0.000 1.049 410 V CB -1.087 30.823 31.823 0.144 0.000 0.662 410 V HN 0.332 nan 8.190 nan 0.000 0.455 411 T N -0.477 114.169 114.554 0.154 0.000 2.777 411 T HA -0.205 4.145 4.350 -0.000 0.000 0.266 411 T C 1.961 176.785 174.700 0.207 0.000 1.040 411 T CA 1.746 63.972 62.100 0.211 0.000 1.141 411 T CB -0.167 68.956 68.868 0.425 0.000 0.868 411 T HN 0.458 nan 8.240 nan 0.000 0.444 412 K N 1.018 121.505 120.400 0.145 0.000 2.026 412 K HA -0.052 4.268 4.320 -0.000 0.000 0.208 412 K C 2.469 179.140 176.600 0.120 0.000 1.048 412 K CA 1.157 57.518 56.287 0.124 0.000 0.929 412 K CB -0.357 32.190 32.500 0.079 0.000 0.713 412 K HN 0.258 nan 8.250 nan 0.000 0.439 413 A N 1.312 124.200 122.820 0.113 0.000 1.837 413 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 413 A C 2.001 179.652 177.584 0.112 0.000 1.210 413 A CA 1.895 53.989 52.037 0.094 0.000 0.632 413 A CB -1.326 17.732 19.000 0.097 0.000 0.843 413 A HN 0.513 nan 8.150 nan 0.000 0.448 414 F N 0.451 120.418 119.950 0.028 0.000 2.063 414 F HA -0.296 4.231 4.527 -0.000 0.000 0.297 414 F C 2.105 177.925 175.800 0.034 0.000 1.099 414 F CA 2.300 60.319 58.000 0.032 0.000 1.220 414 F CB -0.380 38.645 39.000 0.042 0.000 0.972 414 F HN 0.204 nan 8.300 nan 0.000 0.487 415 L N -0.201 121.194 121.223 0.286 0.000 2.013 415 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 415 L C 2.461 179.349 176.870 0.030 0.000 1.073 415 L CA 2.059 57.007 54.840 0.181 0.000 0.753 415 L CB -0.797 41.383 42.059 0.201 0.000 0.890 415 L HN 0.258 nan 8.230 nan 0.000 0.432 416 E N -0.217 119.999 120.200 0.027 0.000 2.015 416 E HA -0.281 4.069 4.350 -0.000 0.000 0.191 416 E C 2.023 178.585 176.600 -0.064 0.000 0.991 416 E CA 1.190 57.586 56.400 -0.007 0.000 0.802 416 E CB -0.121 29.585 29.700 0.011 0.000 0.759 416 E HN 0.392 nan 8.360 nan 0.000 0.447 417 E N 0.320 120.460 120.200 -0.099 0.000 2.393 417 E HA -0.188 4.162 4.350 -0.000 0.000 0.201 417 E C 0.825 177.297 176.600 -0.215 0.000 1.025 417 E CA 0.753 57.065 56.400 -0.147 0.000 0.856 417 E CB 0.134 29.737 29.700 -0.161 0.000 0.771 417 E HN 0.173 nan 8.360 nan 0.000 0.526 418 N N 0.031 118.577 118.700 -0.257 0.000 2.159 418 N HA -0.016 4.724 4.740 -0.000 0.000 0.217 418 N C -0.339 175.091 175.510 -0.132 0.000 1.223 418 N CA 0.130 53.025 53.050 -0.258 0.000 0.896 418 N CB 0.676 38.879 38.487 -0.474 0.000 1.064 418 N HN 0.084 nan 8.380 nan 0.000 0.518 419 N N 0.874 119.523 118.700 -0.085 0.000 2.754 419 N HA -0.161 4.579 4.740 -0.000 0.000 0.248 419 N C -1.385 174.115 175.510 -0.016 0.000 1.093 419 N CA 0.420 53.448 53.050 -0.037 0.000 0.699 419 N CB -1.391 37.074 38.487 -0.036 0.000 1.016 419 N HN 0.270 nan 8.380 nan 0.000 0.552 420 L N -0.297 120.925 121.223 -0.002 0.000 2.325 420 L HA 0.416 4.756 4.340 -0.000 0.000 0.278 420 L C 0.992 177.906 176.870 0.073 0.000 1.023 420 L CA -1.019 53.840 54.840 0.032 0.000 0.811 420 L CB 1.310 43.413 42.059 0.074 0.000 1.249 420 L HN 0.034 nan 8.230 nan 0.000 0.431 421 D N 0.707 121.155 120.400 0.081 0.000 2.106 421 D HA -0.009 4.631 4.640 -0.000 0.000 0.203 421 D C -0.473 175.998 176.300 0.284 0.000 0.977 421 D CA 1.751 55.856 54.000 0.177 0.000 0.844 421 D CB 0.100 41.045 40.800 0.241 0.000 1.002 421 D HN 0.481 nan 8.370 nan 0.000 0.461 422 Y N -1.242 119.108 120.300 0.084 0.000 2.705 422 Y HA 0.508 5.058 4.550 -0.000 0.000 0.332 422 Y C -1.356 174.603 175.900 0.098 0.000 1.221 422 Y CA -1.826 56.334 58.100 0.100 0.000 1.059 422 Y CB 0.858 39.367 38.460 0.081 0.000 1.298 422 Y HN -0.104 nan 8.280 nan 0.000 0.459 423 I N 0.602 121.257 120.570 0.141 0.000 2.648 423 I HA 0.748 4.918 4.170 -0.000 0.000 0.304 423 I C -1.383 174.815 176.117 0.135 0.000 1.009 423 I CA -1.162 60.154 61.300 0.027 0.000 1.114 423 I CB 2.236 40.256 38.000 0.033 0.000 1.293 423 I HN 0.653 nan 8.210 nan 0.000 0.449 424 I N 4.666 125.268 120.570 0.053 0.000 2.418 424 I HA 0.476 4.646 4.170 -0.000 0.000 0.287 424 I C -0.477 175.685 176.117 0.075 0.000 1.008 424 I CA -0.527 60.847 61.300 0.124 0.000 1.104 424 I CB 1.577 39.640 38.000 0.104 0.000 1.264 424 I HN 0.762 nan 8.210 nan 0.000 0.438 425 R N 3.653 124.206 120.500 0.087 0.000 2.885 425 R HA 0.799 5.139 4.340 -0.000 0.000 0.260 425 R C -0.787 175.552 176.300 0.066 0.000 1.107 425 R CA -0.741 55.383 56.100 0.041 0.000 0.978 425 R CB 1.005 31.302 30.300 -0.005 0.000 1.227 425 R HN 0.349 nan 8.270 nan 0.000 0.473 426 S N -1.926 113.788 115.700 0.025 0.000 3.465 426 S HA 0.170 4.640 4.470 -0.000 0.000 0.179 426 S C -0.017 174.606 174.600 0.039 0.000 0.922 426 S CA 0.352 58.610 58.200 0.095 0.000 1.168 426 S CB -0.603 62.697 63.200 0.167 0.000 1.229 426 S HN 0.961 nan 8.310 nan 0.000 0.867 427 H N 1.337 120.256 119.070 -0.251 0.000 4.531 427 H HA -0.182 4.374 4.556 -0.000 0.000 0.149 427 H C -0.539 174.738 175.328 -0.086 0.000 0.789 427 H CA 1.919 57.762 56.048 -0.342 0.000 1.231 427 H CB -0.740 28.673 29.762 -0.582 0.000 0.916 427 H HN 0.461 nan 8.280 nan 0.000 0.424 428 E N -0.399 119.754 120.200 -0.079 0.000 2.272 428 E HA 0.476 4.826 4.350 -0.000 0.000 0.269 428 E C -0.439 175.699 176.600 -0.771 0.000 0.877 428 E CA -0.490 55.716 56.400 -0.322 0.000 0.755 428 E CB 2.941 32.496 29.700 -0.241 0.000 1.192 428 E HN 0.062 nan 8.360 nan 0.000 0.422 429 V N 3.007 122.240 119.914 -1.136 0.000 2.872 429 V HA 0.087 4.207 4.120 -0.000 0.000 0.307 429 V C 0.096 175.685 176.094 -0.842 0.000 1.072 429 V CA 0.231 61.526 62.300 -1.674 0.000 1.148 429 V CB 0.295 31.526 31.823 -0.986 0.000 0.954 429 V HN 0.560 nan 8.190 nan 0.000 0.490 430 K N 2.193 122.185 120.400 -0.681 0.000 2.581 430 K HA 0.482 4.802 4.320 -0.000 0.000 0.249 430 K C 0.670 177.098 176.600 -0.285 0.000 0.966 430 K CA -0.032 56.028 56.287 -0.378 0.000 0.811 430 K CB 1.827 34.140 32.500 -0.312 0.000 1.223 430 K HN 0.638 nan 8.250 nan 0.000 0.438 431 A N 2.449 125.124 122.820 -0.241 0.000 1.929 431 A HA -0.225 4.095 4.320 -0.000 0.000 0.221 431 A C 1.189 178.643 177.584 -0.217 0.000 1.211 431 A CA 1.792 53.708 52.037 -0.201 0.000 0.657 431 A CB -0.131 18.756 19.000 -0.188 0.000 0.827 431 A HN 0.673 nan 8.150 nan 0.000 0.462 432 E N -1.564 118.459 120.200 -0.295 0.000 2.437 432 E HA 0.269 4.619 4.350 -0.000 0.000 0.189 432 E C 1.322 177.699 176.600 -0.371 0.000 1.054 432 E CA 0.665 56.847 56.400 -0.363 0.000 0.874 432 E CB -0.087 29.307 29.700 -0.510 0.000 1.011 432 E HN 0.846 nan 8.360 nan 0.000 0.474 433 G N 1.265 109.920 108.800 -0.242 0.000 2.304 433 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.252 433 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.252 433 G C 0.180 175.094 174.900 0.023 0.000 1.014 433 G CA 0.960 46.011 45.100 -0.081 0.000 0.619 433 G HN 0.413 nan 8.290 nan 0.000 0.525 434 Y N -2.013 118.148 120.300 -0.231 0.000 2.764 434 Y HA 0.829 5.379 4.550 -0.000 0.000 0.331 434 Y C -0.799 174.884 175.900 -0.363 0.000 1.280 434 Y CA -0.814 57.098 58.100 -0.315 0.000 1.065 434 Y CB 0.971 39.044 38.460 -0.645 0.000 1.319 434 Y HN 0.328 nan 8.280 nan 0.000 0.453 435 E N 0.982 121.152 120.200 -0.051 0.000 2.451 435 E HA 0.507 4.857 4.350 -0.000 0.000 0.295 435 E C -2.344 174.273 176.600 0.029 0.000 0.966 435 E CA -0.728 55.607 56.400 -0.108 0.000 0.808 435 E CB 2.647 32.253 29.700 -0.156 0.000 1.242 435 E HN 0.665 nan 8.360 nan 0.000 0.412 436 V N 2.707 122.647 119.914 0.044 0.000 2.370 436 V HA 0.817 4.937 4.120 -0.000 0.000 0.279 436 V C 0.104 176.205 176.094 0.012 0.000 1.029 436 V CA -0.044 62.306 62.300 0.084 0.000 0.870 436 V CB 0.774 32.676 31.823 0.132 0.000 0.984 436 V HN 0.733 nan 8.190 nan 0.000 0.451 437 A N 2.812 125.620 122.820 -0.020 0.000 2.486 437 A HA 0.785 5.105 4.320 -0.000 0.000 0.289 437 A C -0.003 177.598 177.584 0.029 0.000 1.176 437 A CA -0.731 51.268 52.037 -0.064 0.000 0.757 437 A CB 0.674 19.533 19.000 -0.235 0.000 1.337 437 A HN 1.073 nan 8.150 nan 0.000 0.423 438 H N -0.689 118.407 119.070 0.044 0.000 2.677 438 H HA -0.199 4.357 4.556 -0.000 0.000 0.321 438 H C 1.407 176.775 175.328 0.065 0.000 1.171 438 H CA 0.893 56.980 56.048 0.066 0.000 1.139 438 H CB -1.281 28.545 29.762 0.107 0.000 1.515 438 H HN 2.262 nan 8.280 nan 0.000 0.423 439 G N -0.799 108.094 108.800 0.155 0.000 2.205 439 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.269 439 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.269 439 G C 1.161 176.106 174.900 0.076 0.000 0.977 439 G CA 1.310 46.468 45.100 0.097 0.000 0.652 439 G HN 1.762 nan 8.290 nan 0.000 0.539 440 G N -1.704 107.148 108.800 0.087 0.000 2.183 440 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.168 440 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.168 440 G C 0.786 175.719 174.900 0.055 0.000 1.008 440 G CA 0.933 46.052 45.100 0.030 0.000 0.677 440 G HN 0.776 nan 8.290 nan 0.000 0.498 441 R N -0.964 119.634 120.500 0.163 0.000 2.173 441 R HA 0.271 4.611 4.340 -0.000 0.000 0.208 441 R C 0.805 177.282 176.300 0.295 0.000 1.035 441 R CA 1.015 57.269 56.100 0.256 0.000 1.004 441 R CB 0.364 30.823 30.300 0.266 0.000 0.917 441 R HN 0.387 nan 8.270 nan 0.000 0.462 442 C N 1.574 120.997 119.300 0.205 0.000 2.291 442 C HA 0.501 4.961 4.460 -0.000 0.000 0.322 442 C C -0.362 174.689 174.990 0.100 0.000 1.205 442 C CA -0.664 58.436 59.018 0.136 0.000 1.495 442 C CB 0.287 27.994 27.740 -0.056 0.000 2.127 442 C HN 0.005 nan 8.230 nan 0.000 0.452 443 V N 6.341 126.375 119.914 0.200 0.000 2.398 443 V HA 0.477 4.597 4.120 -0.000 0.000 0.286 443 V C 0.474 176.685 176.094 0.194 0.000 1.026 443 V CA 0.026 62.466 62.300 0.234 0.000 0.868 443 V CB 2.147 34.184 31.823 0.357 0.000 0.982 443 V HN 0.917 nan 8.190 nan 0.000 0.443 444 T N 4.692 119.338 114.554 0.153 0.000 2.794 444 T HA 0.530 4.879 4.350 -0.000 0.000 0.280 444 T C -0.662 174.155 174.700 0.194 0.000 0.987 444 T CA -0.225 61.947 62.100 0.120 0.000 0.993 444 T CB 1.578 70.459 68.868 0.021 0.000 0.939 444 T HN 0.428 nan 8.240 nan 0.000 0.449 445 V N 5.004 125.051 119.914 0.221 0.000 2.540 445 V HA 0.749 4.869 4.120 -0.000 0.000 0.302 445 V C -1.686 174.576 176.094 0.280 0.000 1.035 445 V CA -0.868 61.595 62.300 0.272 0.000 0.873 445 V CB 1.387 33.374 31.823 0.274 0.000 0.992 445 V HN 0.828 nan 8.190 nan 0.000 0.428 446 F N 4.223 124.216 119.950 0.071 0.000 2.507 446 F HA 0.538 5.065 4.527 -0.000 0.000 0.328 446 F C 0.808 176.648 175.800 0.067 0.000 1.136 446 F CA -0.063 57.947 58.000 0.017 0.000 0.930 446 F CB 2.657 41.613 39.000 -0.073 0.000 1.166 446 F HN 0.420 nan 8.300 nan 0.000 0.436 447 S N 3.782 119.352 115.700 -0.217 0.000 2.568 447 S HA 0.407 4.877 4.470 -0.000 0.000 0.232 447 S C 0.189 174.796 174.600 0.013 0.000 0.975 447 S CA 0.048 58.285 58.200 0.062 0.000 0.949 447 S CB 0.105 63.405 63.200 0.166 0.000 0.829 447 S HN 0.615 nan 8.310 nan 0.000 0.479 448 A N 3.854 126.489 122.820 -0.309 0.000 2.394 448 A HA 0.585 4.904 4.320 -0.000 0.000 0.333 448 A C -2.768 174.870 177.584 0.091 0.000 1.397 448 A CA -1.848 50.143 52.037 -0.076 0.000 0.884 448 A CB 0.468 19.409 19.000 -0.098 0.000 1.147 448 A HN 0.098 nan 8.150 nan 0.000 0.505 449 P HA 0.060 nan 4.420 nan 0.000 0.275 449 P C 0.118 177.477 177.300 0.098 0.000 1.228 449 P CA -0.049 63.037 63.100 -0.024 0.000 0.786 449 P CB 0.504 32.100 31.700 -0.174 0.000 0.927 450 N N 1.413 120.171 118.700 0.097 0.000 2.727 450 N HA -0.284 4.456 4.740 -0.000 0.000 0.249 450 N C 0.905 176.534 175.510 0.198 0.000 1.048 450 N CA 0.029 53.148 53.050 0.116 0.000 0.714 450 N CB -0.978 37.562 38.487 0.088 0.000 0.959 450 N HN 0.585 nan 8.380 nan 0.000 0.544 451 Y N -0.544 119.831 120.300 0.126 0.000 2.212 451 Y HA -0.465 4.085 4.550 -0.000 0.000 0.188 451 Y C 1.230 177.192 175.900 0.103 0.000 1.270 451 Y CA 2.300 60.508 58.100 0.181 0.000 0.872 451 Y CB -0.459 38.124 38.460 0.205 0.000 0.674 451 Y HN 0.508 nan 8.280 nan 0.000 0.578 452 C N 1.626 120.834 119.300 -0.154 0.000 2.808 452 C HA 0.217 4.677 4.460 -0.000 0.000 0.261 452 C C -0.229 174.733 174.990 -0.047 0.000 1.574 452 C CA -0.351 58.527 59.018 -0.234 0.000 1.611 452 C CB -0.871 26.614 27.740 -0.424 0.000 2.726 452 C HN 0.708 nan 8.230 nan 0.000 0.528 453 D N 1.431 121.852 120.400 0.034 0.000 3.039 453 D HA -0.230 4.410 4.640 -0.000 0.000 0.222 453 D C 1.256 177.589 176.300 0.055 0.000 1.179 453 D CA 2.010 56.062 54.000 0.085 0.000 0.880 453 D CB -0.776 40.105 40.800 0.135 0.000 1.115 453 D HN 0.867 nan 8.370 nan 0.000 0.416 454 Q N -2.713 117.110 119.800 0.038 0.000 2.445 454 Q HA 0.203 4.543 4.340 -0.000 0.000 0.257 454 Q C 1.812 177.838 176.000 0.044 0.000 0.806 454 Q CA -0.455 55.368 55.803 0.034 0.000 0.987 454 Q CB -0.340 28.413 28.738 0.025 0.000 1.248 454 Q HN 0.102 nan 8.270 nan 0.000 0.542 455 M N 1.723 121.370 119.600 0.080 0.000 2.117 455 M HA 0.119 4.599 4.480 -0.000 0.000 0.262 455 M C 1.317 177.630 176.300 0.021 0.000 1.065 455 M CA 2.407 57.756 55.300 0.081 0.000 1.114 455 M CB -0.628 32.070 32.600 0.164 0.000 1.361 455 M HN 0.638 nan 8.290 nan 0.000 0.408 456 G N 0.974 109.794 108.800 0.033 0.000 2.147 456 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 456 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 456 G C -0.031 174.854 174.900 -0.026 0.000 1.005 456 G CA 0.414 45.514 45.100 -0.001 0.000 0.713 456 G HN 0.676 nan 8.290 nan 0.000 0.515 457 N N 0.022 118.714 118.700 -0.014 0.000 2.483 457 N HA 0.405 5.145 4.740 -0.000 0.000 0.269 457 N C 0.277 175.745 175.510 -0.071 0.000 1.209 457 N CA -0.213 52.803 53.050 -0.056 0.000 0.969 457 N CB 1.254 39.707 38.487 -0.056 0.000 1.173 457 N HN 0.373 nan 8.380 nan 0.000 0.475 458 K N -0.065 120.263 120.400 -0.119 0.000 2.118 458 K HA 0.577 4.897 4.320 -0.000 0.000 0.240 458 K C -0.285 176.182 176.600 -0.221 0.000 1.035 458 K CA -0.659 55.524 56.287 -0.173 0.000 0.899 458 K CB 0.698 33.105 32.500 -0.156 0.000 1.085 458 K HN 0.772 nan 8.250 nan 0.000 0.498 459 A N 0.248 122.795 122.820 -0.455 0.000 2.532 459 A HA 0.703 5.023 4.320 -0.000 0.000 0.290 459 A C -1.135 176.206 177.584 -0.405 0.000 1.143 459 A CA -0.582 51.161 52.037 -0.490 0.000 0.728 459 A CB 1.630 20.070 19.000 -0.933 0.000 1.317 459 A HN 0.684 nan 8.150 nan 0.000 0.414 460 S N -1.096 114.640 115.700 0.060 0.000 2.596 460 S HA 0.826 5.296 4.470 -0.000 0.000 0.270 460 S C -1.196 173.688 174.600 0.472 0.000 1.155 460 S CA -0.534 57.851 58.200 0.308 0.000 0.827 460 S CB 1.084 64.442 63.200 0.263 0.000 1.130 460 S HN 1.834 nan 8.310 nan 0.000 0.467 461 Y N -0.828 119.688 120.300 0.360 0.000 2.545 461 Y HA 0.869 5.419 4.550 -0.000 0.000 0.348 461 Y C -1.175 174.811 175.900 0.143 0.000 1.002 461 Y CA -1.568 56.639 58.100 0.177 0.000 1.039 461 Y CB 0.755 39.236 38.460 0.034 0.000 1.271 461 Y HN 0.719 nan 8.280 nan 0.000 0.467 462 I N 3.071 123.806 120.570 0.275 0.000 2.460 462 I HA 0.292 4.462 4.170 -0.000 0.000 0.298 462 I C -0.739 175.514 176.117 0.226 0.000 0.989 462 I CA -0.878 60.496 61.300 0.124 0.000 1.173 462 I CB 1.122 39.119 38.000 -0.005 0.000 1.338 462 I HN 0.627 nan 8.210 nan 0.000 0.456 463 H N 5.556 124.672 119.070 0.077 0.000 2.488 463 H HA 0.522 5.078 4.556 -0.000 0.000 0.322 463 H C -1.107 174.201 175.328 -0.034 0.000 1.078 463 H CA -0.594 55.481 56.048 0.045 0.000 1.260 463 H CB 1.451 31.294 29.762 0.134 0.000 1.425 463 H HN 0.177 nan 8.280 nan 0.000 0.471 464 L N 3.442 124.688 121.223 0.038 0.000 2.333 464 L HA 0.344 4.684 4.340 -0.000 0.000 0.280 464 L C -0.226 176.621 176.870 -0.037 0.000 1.004 464 L CA -0.495 54.345 54.840 -0.000 0.000 0.820 464 L CB 1.741 43.801 42.059 0.002 0.000 1.247 464 L HN 0.630 nan 8.230 nan 0.000 0.416 465 Q N 1.299 121.083 119.800 -0.027 0.000 2.312 465 Q HA 0.526 4.866 4.340 -0.000 0.000 0.263 465 Q C 1.060 177.048 176.000 -0.019 0.000 0.995 465 Q CA 0.113 55.892 55.803 -0.040 0.000 0.853 465 Q CB 1.894 30.610 28.738 -0.037 0.000 1.300 465 Q HN 0.812 nan 8.270 nan 0.000 0.448 466 G N 1.207 109.994 108.800 -0.022 0.000 2.476 466 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 466 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 466 G C 1.212 176.110 174.900 -0.003 0.000 1.164 466 G CA 1.255 46.349 45.100 -0.009 0.000 0.768 466 G HN 0.747 nan 8.290 nan 0.000 0.560 467 S N -1.083 114.613 115.700 -0.006 0.000 2.474 467 S HA 0.027 4.497 4.470 -0.000 0.000 0.235 467 S C 0.615 175.217 174.600 0.002 0.000 0.997 467 S CA 1.106 59.305 58.200 -0.002 0.000 0.949 467 S CB 0.252 63.449 63.200 -0.005 0.000 0.766 467 S HN 0.293 nan 8.310 nan 0.000 0.517 468 D N 0.333 120.734 120.400 0.002 0.000 2.337 468 D HA 0.219 4.859 4.640 -0.000 0.000 0.238 468 D C -0.199 176.111 176.300 0.016 0.000 1.331 468 D CA -0.483 53.522 54.000 0.007 0.000 0.967 468 D CB 0.645 41.443 40.800 -0.004 0.000 1.382 468 D HN -0.036 nan 8.370 nan 0.000 0.549 469 L N 2.234 123.484 121.223 0.045 0.000 2.762 469 L HA 0.135 4.475 4.340 -0.000 0.000 0.250 469 L C 1.093 178.047 176.870 0.140 0.000 1.160 469 L CA 0.444 55.338 54.840 0.090 0.000 0.951 469 L CB -1.579 40.544 42.059 0.107 0.000 1.148 469 L HN 0.252 nan 8.230 nan 0.000 0.424 470 R N 2.299 122.816 120.500 0.029 0.000 2.442 470 R HA 0.148 4.488 4.340 -0.000 0.000 0.291 470 R C -2.044 174.176 176.300 -0.133 0.000 1.069 470 R CA -1.171 54.885 56.100 -0.074 0.000 1.022 470 R CB 0.496 30.745 30.300 -0.086 0.000 0.976 470 R HN -0.021 nan 8.270 nan 0.000 0.443 471 P HA -0.022 nan 4.420 nan 0.000 0.271 471 P C -1.313 175.608 177.300 -0.632 0.000 1.233 471 P CA 0.234 63.050 63.100 -0.474 0.000 0.764 471 P CB 0.846 32.112 31.700 -0.724 0.000 0.825 472 Q N 3.021 122.550 119.800 -0.452 0.000 2.509 472 Q HA 0.305 4.645 4.340 -0.000 0.000 0.236 472 Q C -0.546 175.191 176.000 -0.439 0.000 1.073 472 Q CA -0.609 54.980 55.803 -0.356 0.000 0.867 472 Q CB 0.258 28.954 28.738 -0.069 0.000 1.181 472 Q HN 0.388 nan 8.270 nan 0.000 0.526 473 F N 2.130 121.850 119.950 -0.382 0.000 2.538 473 F HA 0.081 4.608 4.527 -0.000 0.000 0.371 473 F C 0.870 176.355 175.800 -0.525 0.000 1.087 473 F CA 0.213 57.910 58.000 -0.505 0.000 1.250 473 F CB 0.459 38.877 39.000 -0.970 0.000 1.110 473 F HN 0.354 nan 8.300 nan 0.000 0.570 474 H N 3.369 122.302 119.070 -0.229 0.000 2.800 474 H HA 0.244 4.800 4.556 -0.000 0.000 0.322 474 H C -0.604 174.525 175.328 -0.332 0.000 0.979 474 H CA -0.618 55.175 56.048 -0.426 0.000 1.277 474 H CB 1.363 30.541 29.762 -0.973 0.000 1.484 474 H HN 0.623 nan 8.280 nan 0.000 0.512 475 Q N 3.079 122.886 119.800 0.012 0.000 2.235 475 Q HA 0.386 4.726 4.340 -0.000 0.000 0.250 475 Q C -0.531 175.585 176.000 0.192 0.000 0.909 475 Q CA -0.577 55.276 55.803 0.085 0.000 0.910 475 Q CB 1.740 30.509 28.738 0.052 0.000 1.223 475 Q HN 0.478 nan 8.270 nan 0.000 0.432 476 F N -1.947 118.013 119.950 0.018 0.000 2.629 476 F HA 0.805 5.332 4.527 -0.000 0.000 0.316 476 F C -0.427 175.409 175.800 0.060 0.000 1.081 476 F CA -0.883 57.153 58.000 0.059 0.000 0.954 476 F CB 1.775 40.849 39.000 0.123 0.000 1.337 476 F HN 0.333 nan 8.300 nan 0.000 0.474 477 T N -0.076 114.575 114.554 0.162 0.000 2.762 477 T HA 0.611 4.961 4.350 -0.000 0.000 0.272 477 T C 1.101 175.859 174.700 0.096 0.000 0.982 477 T CA 0.080 62.198 62.100 0.030 0.000 1.013 477 T CB 1.247 70.136 68.868 0.035 0.000 1.309 477 T HN 1.152 nan 8.240 nan 0.000 0.572 478 A N 0.476 123.331 122.820 0.058 0.000 2.250 478 A HA -0.119 4.201 4.320 -0.000 0.000 0.259 478 A C 0.925 178.587 177.584 0.129 0.000 2.387 478 A CA 2.298 54.386 52.037 0.085 0.000 0.996 478 A CB -1.753 17.289 19.000 0.070 0.000 0.701 478 A HN 1.686 nan 8.150 nan 0.000 0.499 479 V N -0.421 119.569 119.914 0.126 0.000 3.480 479 V HA -0.117 4.003 4.120 -0.000 0.000 0.494 479 V C -2.125 174.059 176.094 0.151 0.000 0.682 479 V CA 0.131 62.511 62.300 0.133 0.000 2.039 479 V CB -1.272 30.641 31.823 0.150 0.000 2.474 479 V HN 0.902 nan 8.190 nan 0.000 0.505 480 P HA 0.313 nan 4.420 nan 0.000 0.269 480 P C -0.789 176.557 177.300 0.076 0.000 1.209 480 P CA 0.184 63.344 63.100 0.102 0.000 0.776 480 P CB 0.643 32.361 31.700 0.029 0.000 0.876 481 H N 0.473 119.443 119.070 -0.166 0.000 2.980 481 H HA 0.491 5.047 4.556 -0.000 0.000 0.367 481 H C -2.629 172.500 175.328 -0.332 0.000 1.206 481 H CA -2.302 53.455 56.048 -0.486 0.000 1.126 481 H CB 0.247 29.802 29.762 -0.345 0.000 1.838 481 H HN 0.188 nan 8.280 nan 0.000 0.552 482 P HA -0.076 nan 4.420 nan 0.000 0.272 482 P C 0.572 177.789 177.300 -0.138 0.000 1.239 482 P CA -0.256 62.728 63.100 -0.194 0.000 0.807 482 P CB 1.013 32.698 31.700 -0.025 0.000 0.951 483 N N -0.786 117.874 118.700 -0.068 0.000 2.224 483 N HA 0.067 4.807 4.740 -0.000 0.000 0.265 483 N C -0.552 174.977 175.510 0.031 0.000 1.278 483 N CA 0.257 53.265 53.050 -0.070 0.000 0.924 483 N CB -0.141 38.314 38.487 -0.052 0.000 1.006 483 N HN 0.252 nan 8.380 nan 0.000 0.452 484 V N 0.022 119.933 119.914 -0.004 0.000 3.284 484 V HA -0.196 3.924 4.120 -0.000 0.000 0.470 484 V C -0.481 175.617 176.094 0.006 0.000 0.682 484 V CA 0.189 62.471 62.300 -0.031 0.000 2.009 484 V CB -1.052 30.714 31.823 -0.095 0.000 2.467 484 V HN 0.659 nan 8.190 nan 0.000 0.498 485 K N 6.629 127.021 120.400 -0.014 0.000 2.107 485 K HA 0.547 4.867 4.320 -0.000 0.000 0.251 485 K C -2.084 174.526 176.600 0.016 0.000 1.012 485 K CA -1.506 54.795 56.287 0.023 0.000 0.920 485 K CB 0.732 33.231 32.500 -0.002 0.000 1.033 485 K HN 0.537 nan 8.250 nan 0.000 0.478 486 P HA -0.091 nan 4.420 nan 0.000 0.266 486 P C -0.473 176.839 177.300 0.020 0.000 1.195 486 P CA 0.514 63.623 63.100 0.015 0.000 0.768 486 P CB 0.398 32.089 31.700 -0.015 0.000 0.838 487 M N 0.382 120.015 119.600 0.054 0.000 2.297 487 M HA -0.241 4.239 4.480 -0.000 0.000 0.200 487 M C 0.817 177.151 176.300 0.057 0.000 0.414 487 M CA 0.654 56.011 55.300 0.095 0.000 0.449 487 M CB -1.970 30.681 32.600 0.084 0.000 1.436 487 M HN 0.490 nan 8.290 nan 0.000 0.912 488 A N -1.202 121.645 122.820 0.044 0.000 2.206 488 A HA 0.166 4.485 4.320 -0.000 0.000 0.211 488 A C 0.433 177.775 177.584 -0.403 0.000 1.158 488 A CA 1.039 52.968 52.037 -0.179 0.000 0.761 488 A CB -0.025 18.814 19.000 -0.269 0.000 0.801 488 A HN 0.629 nan 8.150 nan 0.000 0.473 489 Y N -1.705 118.565 120.300 -0.051 0.000 2.782 489 Y HA 0.627 5.177 4.550 -0.000 0.000 0.329 489 Y C 0.844 176.723 175.900 -0.035 0.000 1.192 489 Y CA -1.253 56.817 58.100 -0.049 0.000 1.216 489 Y CB -0.034 38.394 38.460 -0.053 0.000 1.447 489 Y HN 0.497 nan 8.280 nan 0.000 0.616 490 A N 0.829 123.723 122.820 0.122 0.000 2.435 490 A HA -0.185 4.135 4.320 -0.000 0.000 0.686 490 A C -0.189 177.394 177.584 -0.002 0.000 0.139 490 A CA -0.088 51.974 52.037 0.042 0.000 0.032 490 A CB -1.910 17.120 19.000 0.050 0.000 3.974 490 A HN 1.125 nan 8.150 nan 0.000 0.548 491 N N 1.296 119.984 118.700 -0.020 0.000 2.283 491 N HA 0.228 4.968 4.740 -0.000 0.000 0.236 491 N C 1.179 176.670 175.510 -0.032 0.000 1.252 491 N CA 0.642 53.672 53.050 -0.032 0.000 0.856 491 N CB 0.068 38.535 38.487 -0.034 0.000 1.099 491 N HN 1.434 nan 8.380 nan 0.000 0.444 492 T N -1.680 112.850 114.554 -0.040 0.000 3.051 492 T HA -0.073 4.277 4.350 -0.000 0.000 0.269 492 T C 1.424 176.107 174.700 -0.028 0.000 1.127 492 T CA 0.539 62.617 62.100 -0.038 0.000 1.107 492 T CB -0.455 68.385 68.868 -0.047 0.000 0.898 492 T HN 0.486 nan 8.240 nan 0.000 0.517 493 L N -0.360 120.847 121.223 -0.027 0.000 2.353 493 L HA 0.068 4.408 4.340 -0.000 0.000 0.220 493 L C 2.246 179.131 176.870 0.025 0.000 1.133 493 L CA 0.819 55.657 54.840 -0.005 0.000 0.798 493 L CB -0.440 41.622 42.059 0.004 0.000 0.922 493 L HN 0.339 nan 8.230 nan 0.000 0.445 494 L N -1.703 119.526 121.223 0.009 0.000 2.262 494 L HA -0.047 4.293 4.340 -0.000 0.000 0.197 494 L C 2.506 179.403 176.870 0.045 0.000 1.073 494 L CA 0.439 55.294 54.840 0.025 0.000 0.800 494 L CB -0.467 41.584 42.059 -0.013 0.000 0.987 494 L HN 0.109 nan 8.230 nan 0.000 0.470 495 Q N 0.606 120.421 119.800 0.026 0.000 2.173 495 Q HA -0.218 4.122 4.340 -0.000 0.000 0.208 495 Q C 2.131 178.142 176.000 0.019 0.000 0.989 495 Q CA 1.512 57.328 55.803 0.022 0.000 0.872 495 Q CB -0.363 28.373 28.738 -0.003 0.000 0.909 495 Q HN 0.504 nan 8.270 nan 0.000 0.420 496 L N -0.294 120.936 121.223 0.011 0.000 2.395 496 L HA 0.013 4.353 4.340 -0.000 0.000 0.218 496 L C 2.166 179.052 176.870 0.026 0.000 1.130 496 L CA 0.631 55.474 54.840 0.006 0.000 0.826 496 L CB -0.420 41.630 42.059 -0.015 0.000 0.941 496 L HN 0.300 nan 8.230 nan 0.000 0.451 497 G N 0.869 109.700 108.800 0.052 0.000 2.441 497 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.212 497 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.212 497 G C 0.803 175.760 174.900 0.096 0.000 1.164 497 G CA -0.036 45.114 45.100 0.083 0.000 0.811 497 G HN 0.332 nan 8.290 nan 0.000 0.535 498 M N 0.246 119.901 119.600 0.091 0.000 2.063 498 M HA 0.796 5.276 4.480 -0.000 0.000 0.348 498 M C -0.308 176.017 176.300 0.042 0.000 1.180 498 M CA -0.310 55.037 55.300 0.078 0.000 1.059 498 M CB 1.033 33.688 32.600 0.091 0.000 1.544 498 M HN 0.306 nan 8.290 nan 0.000 0.447 499 M N 0.000 119.622 119.600 0.037 0.000 2.572 499 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 499 M CA 0.000 55.317 55.300 0.029 0.000 0.988 499 M CB 0.000 32.618 32.600 0.030 0.000 1.302 499 M HN 0.000 nan 8.290 nan 0.000 0.411