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 3be7_1_F DATA FIRST_RESID 4 DATA SEQUENCE EDFLIKSKGY LDIQTGEIIK ADLLIRNGKI AEIGKINTKD ATVISIPDLI DATA SEQUENCE LIPGLMDSHV HIVGNDSKGE ESIADSSHMG TVWGVVNAEK TLMAGFTTVR DATA SEQUENCE NVGAANYADV SVRDAIERGV INGPTMLVSG PALGITGGHc DHNLLPPEFN DATA SEQUENCE YSSEGVVDSP WEARKMVRKN RKYGADLIKF cATGGVMSRN TDVNAKQFTL DATA SEQUENCE EEMKAIVDEA HNHGMKVAAH AHGLIGIKAA IKAGVDSVEH ASFIDDETID DATA SEQUENCE MAIKNNTVLS MDIFVSDYIL GEGAKAGIRE ESLNKERLVG KKQRENFMNA DATA SEQUENCE HRRGAIITFG TDAGIFDHGD NAKQFAYMVE WGMTPLEAIQ ASTIKTATLF DATA SEQUENCE GIENIGQIKE GFDADIVGVI ENPLANIRTL EEVAFVMKEG KVYKR 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.403 176.600 -0.328 0.000 1.382 4 E CA 0.000 56.241 56.400 -0.264 0.000 0.976 4 E CB 0.000 29.477 29.700 -0.372 0.000 0.812 5 D N 2.515 122.721 120.400 -0.323 0.000 2.304 5 D HA 0.412 5.051 4.640 -0.000 0.000 0.247 5 D C -0.903 175.135 176.300 -0.437 0.000 1.089 5 D CA 0.462 54.320 54.000 -0.238 0.000 0.910 5 D CB 0.488 41.216 40.800 -0.120 0.000 1.199 5 D HN 0.163 nan 8.370 nan 0.000 0.426 6 F N 0.872 120.831 119.950 0.014 0.000 2.556 6 F HA 0.406 4.933 4.527 -0.000 0.000 0.314 6 F C -0.443 175.363 175.800 0.011 0.000 1.106 6 F CA -0.914 57.097 58.000 0.018 0.000 0.911 6 F CB 1.519 40.541 39.000 0.037 0.000 1.190 6 F HN -0.009 nan 8.300 nan 0.000 0.448 7 L N 5.399 126.754 121.223 0.220 0.000 2.376 7 L HA 0.585 4.925 4.340 -0.000 0.000 0.275 7 L C -1.143 175.780 176.870 0.088 0.000 0.987 7 L CA -0.429 54.479 54.840 0.113 0.000 0.828 7 L CB 1.477 43.573 42.059 0.062 0.000 1.249 7 L HN 0.557 nan 8.230 nan 0.000 0.409 8 I N 5.349 125.943 120.570 0.041 0.000 2.330 8 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 8 I C 0.167 176.261 176.117 -0.039 0.000 1.001 8 I CA -0.651 60.635 61.300 -0.023 0.000 1.193 8 I CB 1.335 39.298 38.000 -0.060 0.000 1.345 8 I HN 0.326 nan 8.210 nan 0.000 0.461 9 K N 5.069 125.435 120.400 -0.056 0.000 2.290 9 K HA 0.301 4.621 4.320 -0.000 0.000 0.250 9 K C -0.264 176.296 176.600 -0.067 0.000 1.092 9 K CA -0.097 56.164 56.287 -0.043 0.000 1.006 9 K CB 1.333 33.815 32.500 -0.029 0.000 1.549 9 K HN 0.587 nan 8.250 nan 0.000 0.436 10 S N 1.219 116.887 115.700 -0.054 0.000 2.690 10 S HA 0.199 4.669 4.470 -0.000 0.000 0.291 10 S C 1.029 175.612 174.600 -0.029 0.000 1.138 10 S CA -0.647 57.518 58.200 -0.058 0.000 1.013 10 S CB 1.057 64.232 63.200 -0.041 0.000 1.053 10 S HN 0.596 nan 8.310 nan 0.000 0.539 11 K N 1.085 121.466 120.400 -0.032 0.000 2.525 11 K HA 0.441 4.760 4.320 -0.000 0.000 0.192 11 K C 0.616 177.203 176.600 -0.021 0.000 1.029 11 K CA 0.495 56.767 56.287 -0.025 0.000 1.029 11 K CB -0.331 32.151 32.500 -0.029 0.000 0.814 11 K HN 0.758 nan 8.250 nan 0.000 0.503 12 G N 0.204 109.002 108.800 -0.004 0.000 2.337 12 G HA2 0.188 4.148 3.960 -0.000 0.000 0.310 12 G HA3 0.188 4.148 3.960 -0.000 0.000 0.310 12 G C -2.022 172.910 174.900 0.053 0.000 1.534 12 G CA -0.799 44.296 45.100 -0.008 0.000 0.982 12 G HN 0.333 nan 8.290 nan 0.000 0.672 13 Y N -0.169 120.108 120.300 -0.040 0.000 2.485 13 Y HA 0.821 5.371 4.550 -0.000 0.000 0.345 13 Y C -0.326 175.549 175.900 -0.041 0.000 0.998 13 Y CA -1.884 56.192 58.100 -0.039 0.000 1.059 13 Y CB 2.020 40.459 38.460 -0.034 0.000 1.234 13 Y HN 0.666 nan 8.280 nan 0.000 0.461 14 L N 4.715 125.973 121.223 0.058 0.000 2.385 14 L HA 0.188 4.528 4.340 -0.000 0.000 0.281 14 L C -0.022 176.884 176.870 0.061 0.000 1.106 14 L CA 0.349 55.175 54.840 -0.024 0.000 0.856 14 L CB -0.119 41.935 42.059 -0.009 0.000 1.186 14 L HN 0.781 nan 8.230 nan 0.000 0.453 15 D N 4.413 124.752 120.400 -0.101 0.000 2.382 15 D HA -0.072 4.568 4.640 -0.000 0.000 0.259 15 D C 0.908 177.208 176.300 -0.001 0.000 1.224 15 D CA 0.359 54.360 54.000 0.000 0.000 0.894 15 D CB 0.926 41.678 40.800 -0.079 0.000 1.127 15 D HN 0.672 nan 8.370 nan 0.000 0.487 16 I N 3.436 124.022 120.570 0.026 0.000 3.728 16 I HA -0.109 4.061 4.170 -0.000 0.000 0.307 16 I C 2.017 178.138 176.117 0.007 0.000 1.276 16 I CA 0.161 61.468 61.300 0.011 0.000 1.285 16 I CB 0.250 38.261 38.000 0.019 0.000 1.038 16 I HN 0.351 nan 8.210 nan 0.000 0.445 17 Q N -0.782 119.019 119.800 0.003 0.000 2.163 17 Q HA -0.054 4.285 4.340 -0.000 0.000 0.198 17 Q C 2.009 178.007 176.000 -0.003 0.000 0.954 17 Q CA 1.551 57.355 55.803 0.001 0.000 0.851 17 Q CB 0.020 28.755 28.738 -0.005 0.000 0.928 17 Q HN 0.320 nan 8.270 nan 0.000 0.459 18 T N -1.843 112.702 114.554 -0.014 0.000 2.990 18 T HA 0.245 4.594 4.350 -0.000 0.000 0.249 18 T C 1.064 175.749 174.700 -0.026 0.000 1.039 18 T CA 1.107 63.195 62.100 -0.021 0.000 1.036 18 T CB 0.218 69.068 68.868 -0.031 0.000 0.994 18 T HN 0.514 nan 8.240 nan 0.000 0.489 19 G N 1.111 109.892 108.800 -0.032 0.000 2.234 19 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.235 19 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.235 19 G C 0.044 174.910 174.900 -0.056 0.000 0.997 19 G CA 0.266 45.345 45.100 -0.035 0.000 0.623 19 G HN 0.541 nan 8.290 nan 0.000 0.514 20 E N 0.010 120.167 120.200 -0.073 0.000 2.349 20 E HA 0.659 5.009 4.350 -0.000 0.000 0.262 20 E C 0.484 176.995 176.600 -0.149 0.000 1.088 20 E CA -0.363 55.979 56.400 -0.096 0.000 0.899 20 E CB 0.679 30.323 29.700 -0.093 0.000 1.044 20 E HN 0.323 nan 8.360 nan 0.000 0.420 21 I N 3.534 124.012 120.570 -0.155 0.000 2.307 21 I HA 0.203 4.373 4.170 -0.000 0.000 0.289 21 I C -0.585 175.374 176.117 -0.263 0.000 1.021 21 I CA -0.628 60.548 61.300 -0.206 0.000 1.224 21 I CB 0.676 38.597 38.000 -0.131 0.000 1.376 21 I HN 0.236 nan 8.210 nan 0.000 0.470 22 I N 6.339 126.623 120.570 -0.478 0.000 2.325 22 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 22 I C 0.390 176.327 176.117 -0.300 0.000 1.019 22 I CA -0.623 60.396 61.300 -0.469 0.000 1.302 22 I CB 0.845 38.372 38.000 -0.788 0.000 1.401 22 I HN 0.516 nan 8.210 nan 0.000 0.485 23 K N 5.339 125.657 120.400 -0.137 0.000 2.315 23 K HA 0.523 4.843 4.320 -0.000 0.000 0.291 23 K C -0.378 176.228 176.600 0.011 0.000 1.074 23 K CA 0.032 56.289 56.287 -0.049 0.000 0.936 23 K CB 0.386 32.862 32.500 -0.040 0.000 1.049 23 K HN 0.860 nan 8.250 nan 0.000 0.471 24 A N 3.599 126.466 122.820 0.079 0.000 2.588 24 A HA 0.498 4.818 4.320 -0.000 0.000 0.290 24 A C -1.626 176.015 177.584 0.095 0.000 1.136 24 A CA -1.002 51.108 52.037 0.122 0.000 0.681 24 A CB 1.130 20.282 19.000 0.253 0.000 1.282 24 A HN 0.595 nan 8.150 nan 0.000 0.421 25 D N 0.284 120.722 120.400 0.062 0.000 2.269 25 D HA 0.623 5.262 4.640 -0.000 0.000 0.244 25 D C -0.871 175.436 176.300 0.012 0.000 0.992 25 D CA -0.038 53.981 54.000 0.032 0.000 0.894 25 D CB 1.663 42.475 40.800 0.019 0.000 1.248 25 D HN 0.421 nan 8.370 nan 0.000 0.468 26 L N 1.279 122.497 121.223 -0.009 0.000 2.333 26 L HA 0.412 4.752 4.340 -0.000 0.000 0.280 26 L C -0.611 176.266 176.870 0.011 0.000 1.004 26 L CA -1.061 53.760 54.840 -0.032 0.000 0.820 26 L CB 1.723 43.737 42.059 -0.075 0.000 1.247 26 L HN 0.072 nan 8.230 nan 0.000 0.416 27 L N 5.116 126.347 121.223 0.014 0.000 2.264 27 L HA 0.519 4.859 4.340 -0.000 0.000 0.289 27 L C -0.648 176.256 176.870 0.057 0.000 1.044 27 L CA -0.015 54.850 54.840 0.041 0.000 0.807 27 L CB 0.815 42.890 42.059 0.028 0.000 1.192 27 L HN 0.333 nan 8.230 nan 0.000 0.425 28 I N 6.071 126.704 120.570 0.104 0.000 2.382 28 I HA 0.500 4.670 4.170 -0.000 0.000 0.286 28 I C -0.173 176.018 176.117 0.124 0.000 1.002 28 I CA -0.401 60.977 61.300 0.130 0.000 1.135 28 I CB 1.170 39.287 38.000 0.195 0.000 1.288 28 I HN 0.737 nan 8.210 nan 0.000 0.448 29 R N 4.523 125.073 120.500 0.084 0.000 2.774 29 R HA 0.591 4.931 4.340 -0.000 0.000 0.272 29 R C 0.157 176.491 176.300 0.056 0.000 1.000 29 R CA -0.736 55.400 56.100 0.060 0.000 0.906 29 R CB 1.760 32.076 30.300 0.027 0.000 1.227 29 R HN 0.563 nan 8.270 nan 0.000 0.468 30 N N -0.008 118.720 118.700 0.046 0.000 1.194 30 N HA -0.274 4.466 4.740 -0.000 0.000 0.131 30 N C 0.443 175.993 175.510 0.067 0.000 0.688 30 N CA 2.436 55.514 53.050 0.048 0.000 0.927 30 N CB -1.205 37.304 38.487 0.036 0.000 1.224 30 N HN 0.895 nan 8.380 nan 0.000 0.529 31 G N 0.931 109.766 108.800 0.059 0.000 3.605 31 G HA2 0.395 4.355 3.960 -0.000 0.000 0.277 31 G HA3 0.395 4.355 3.960 -0.000 0.000 0.277 31 G C -0.001 174.940 174.900 0.067 0.000 1.093 31 G CA 0.145 45.285 45.100 0.066 0.000 0.821 31 G HN 0.279 nan 8.290 nan 0.000 0.532 32 K N -0.290 120.153 120.400 0.071 0.000 2.443 32 K HA 0.574 4.893 4.320 -0.000 0.000 0.251 32 K C -0.682 175.963 176.600 0.074 0.000 0.972 32 K CA -0.734 55.596 56.287 0.072 0.000 0.833 32 K CB 2.442 34.980 32.500 0.064 0.000 1.317 32 K HN -0.019 nan 8.250 nan 0.000 0.441 33 I N 2.652 123.267 120.570 0.076 0.000 2.347 33 I HA 0.091 4.261 4.170 -0.000 0.000 0.294 33 I C 0.849 176.991 176.117 0.043 0.000 1.090 33 I CA 0.101 61.428 61.300 0.046 0.000 1.314 33 I CB 1.144 39.150 38.000 0.010 0.000 1.423 33 I HN 0.769 nan 8.210 nan 0.000 0.503 34 A N 5.539 128.380 122.820 0.036 0.000 1.887 34 A HA 0.180 4.500 4.320 -0.000 0.000 0.212 34 A C 0.785 178.380 177.584 0.018 0.000 1.198 34 A CA 0.779 52.835 52.037 0.032 0.000 0.628 34 A CB 0.146 19.165 19.000 0.032 0.000 0.847 34 A HN 0.684 nan 8.150 nan 0.000 0.449 35 E N -0.788 119.417 120.200 0.009 0.000 2.275 35 E HA 0.565 4.915 4.350 -0.000 0.000 0.270 35 E C -1.789 174.804 176.600 -0.012 0.000 0.882 35 E CA -0.395 56.006 56.400 0.002 0.000 0.758 35 E CB 2.087 31.792 29.700 0.009 0.000 1.195 35 E HN 0.352 nan 8.360 nan 0.000 0.419 36 I N 2.309 122.869 120.570 -0.017 0.000 2.378 36 I HA 0.687 4.857 4.170 -0.000 0.000 0.291 36 I C 0.663 176.793 176.117 0.022 0.000 0.992 36 I CA -0.153 61.138 61.300 -0.016 0.000 1.154 36 I CB 1.637 39.612 38.000 -0.042 0.000 1.315 36 I HN 0.739 nan 8.210 nan 0.000 0.448 37 G N 5.123 113.943 108.800 0.034 0.000 2.439 37 G HA2 0.053 4.013 3.960 -0.000 0.000 0.186 37 G HA3 0.053 4.013 3.960 -0.000 0.000 0.186 37 G C -1.251 173.668 174.900 0.032 0.000 1.260 37 G CA -0.897 44.228 45.100 0.042 0.000 1.020 37 G HN 0.399 nan 8.290 nan 0.000 0.470 38 K N 0.833 121.246 120.400 0.023 0.000 2.219 38 K HA 0.475 4.795 4.320 -0.000 0.000 0.280 38 K C -0.596 176.012 176.600 0.013 0.000 1.104 38 K CA 0.054 56.351 56.287 0.016 0.000 0.925 38 K CB 0.207 32.714 32.500 0.011 0.000 1.261 38 K HN 0.305 nan 8.250 nan 0.000 0.445 39 I N 2.606 123.184 120.570 0.013 0.000 2.525 39 I HA 0.111 4.281 4.170 -0.000 0.000 0.301 39 I C 0.417 176.539 176.117 0.009 0.000 0.992 39 I CA -1.071 60.236 61.300 0.011 0.000 1.162 39 I CB 1.178 39.185 38.000 0.012 0.000 1.332 39 I HN 0.480 nan 8.210 nan 0.000 0.458 40 N N 2.754 121.458 118.700 0.006 0.000 2.483 40 N HA 0.000 4.740 4.740 -0.000 0.000 0.264 40 N C -0.388 175.125 175.510 0.003 0.000 1.197 40 N CA -0.262 52.790 53.050 0.004 0.000 0.927 40 N CB 0.401 38.889 38.487 0.002 0.000 1.065 40 N HN 0.607 nan 8.380 nan 0.000 0.461 41 T N 1.746 116.302 114.554 0.003 0.000 4.313 41 T HA 0.042 4.392 4.350 -0.000 0.000 0.272 41 T C 1.189 175.887 174.700 -0.004 0.000 1.298 41 T CA -0.369 61.732 62.100 0.001 0.000 1.124 41 T CB 0.245 69.115 68.868 0.003 0.000 1.352 41 T HN 0.519 nan 8.240 nan 0.000 1.013 42 K N 1.526 121.923 120.400 -0.006 0.000 1.991 42 K HA -0.046 4.274 4.320 -0.000 0.000 0.208 42 K C 0.988 177.579 176.600 -0.016 0.000 1.038 42 K CA 1.258 57.539 56.287 -0.009 0.000 0.943 42 K CB 0.151 32.646 32.500 -0.008 0.000 0.736 42 K HN 0.305 nan 8.250 nan 0.000 0.440 43 D N -0.355 120.032 120.400 -0.022 0.000 2.162 43 D HA 0.061 4.700 4.640 -0.000 0.000 0.252 43 D C 0.496 176.767 176.300 -0.048 0.000 1.095 43 D CA 1.206 55.186 54.000 -0.034 0.000 0.928 43 D CB 0.069 40.846 40.800 -0.038 0.000 0.989 43 D HN 0.331 nan 8.370 nan 0.000 0.401 44 A N -0.786 121.992 122.820 -0.069 0.000 3.509 44 A HA 0.613 4.933 4.320 -0.000 0.000 0.188 44 A C -0.519 177.009 177.584 -0.093 0.000 1.116 44 A CA -0.493 51.479 52.037 -0.108 0.000 0.859 44 A CB 0.139 19.029 19.000 -0.185 0.000 1.471 44 A HN 0.173 nan 8.150 nan 0.000 0.606 45 T N 1.068 115.525 114.554 -0.161 0.000 2.884 45 T HA 0.450 4.800 4.350 -0.000 0.000 0.298 45 T C -0.162 174.597 174.700 0.099 0.000 0.998 45 T CA -0.238 61.834 62.100 -0.046 0.000 1.124 45 T CB 0.791 69.617 68.868 -0.070 0.000 0.931 45 T HN 0.441 nan 8.240 nan 0.000 0.531 46 V N 4.512 124.480 119.914 0.091 0.000 2.427 46 V HA 0.202 4.322 4.120 -0.000 0.000 0.268 46 V C 0.561 176.728 176.094 0.121 0.000 1.046 46 V CA -0.475 61.882 62.300 0.094 0.000 0.970 46 V CB 0.036 31.885 31.823 0.045 0.000 1.001 46 V HN 0.772 nan 8.190 nan 0.000 0.476 47 I N 4.152 124.794 120.570 0.121 0.000 2.243 47 I HA 0.110 4.279 4.170 -0.000 0.000 0.297 47 I C 0.961 177.050 176.117 -0.047 0.000 1.161 47 I CA 0.441 61.755 61.300 0.024 0.000 1.298 47 I CB 0.443 38.408 38.000 -0.058 0.000 1.475 47 I HN 0.586 nan 8.210 nan 0.000 0.561 48 S N 5.316 121.001 115.700 -0.024 0.000 2.429 48 S HA 0.263 4.733 4.470 -0.000 0.000 0.292 48 S C 1.046 175.601 174.600 -0.075 0.000 1.183 48 S CA -0.188 57.988 58.200 -0.040 0.000 1.088 48 S CB 0.222 63.413 63.200 -0.014 0.000 1.018 48 S HN 0.568 nan 8.310 nan 0.000 0.511 49 I N 6.639 127.141 120.570 -0.113 0.000 3.462 49 I HA 0.135 4.305 4.170 -0.000 0.000 0.290 49 I C -0.951 175.112 176.117 -0.091 0.000 1.236 49 I CA -0.708 60.501 61.300 -0.151 0.000 1.418 49 I CB -0.385 37.451 38.000 -0.273 0.000 1.102 49 I HN 0.502 nan 8.210 nan 0.000 0.441 50 P HA -0.276 nan 4.420 nan 0.000 0.225 50 P C 0.469 177.739 177.300 -0.051 0.000 1.154 50 P CA 1.772 64.841 63.100 -0.051 0.000 0.933 50 P CB -0.179 31.501 31.700 -0.033 0.000 0.790 51 D N -1.470 118.905 120.400 -0.042 0.000 2.338 51 D HA 0.072 4.712 4.640 -0.000 0.000 0.239 51 D C 0.162 176.443 176.300 -0.032 0.000 1.095 51 D CA 0.377 54.358 54.000 -0.031 0.000 0.888 51 D CB -0.490 40.298 40.800 -0.019 0.000 0.899 51 D HN 0.197 nan 8.370 nan 0.000 0.525 52 L N 0.643 121.837 121.223 -0.049 0.000 2.322 52 L HA 0.444 4.783 4.340 -0.000 0.000 0.281 52 L C -0.162 176.685 176.870 -0.038 0.000 1.014 52 L CA -1.086 53.729 54.840 -0.042 0.000 0.815 52 L CB 1.866 43.892 42.059 -0.054 0.000 1.247 52 L HN -0.199 nan 8.230 nan 0.000 0.421 53 I N 3.433 123.990 120.570 -0.022 0.000 2.496 53 I HA 0.118 4.287 4.170 -0.000 0.000 0.285 53 I C -0.269 175.853 176.117 0.008 0.000 1.080 53 I CA 0.025 61.318 61.300 -0.011 0.000 1.404 53 I CB 0.783 38.770 38.000 -0.022 0.000 1.403 53 I HN 0.287 nan 8.210 nan 0.000 0.539 54 L N 7.739 128.986 121.223 0.040 0.000 2.289 54 L HA 0.578 4.918 4.340 -0.000 0.000 0.285 54 L C -0.099 176.819 176.870 0.079 0.000 1.049 54 L CA -0.196 54.683 54.840 0.066 0.000 0.804 54 L CB 1.080 43.184 42.059 0.074 0.000 1.195 54 L HN 0.451 nan 8.230 nan 0.000 0.428 55 I N 0.562 121.159 120.570 0.045 0.000 3.002 55 I HA 0.759 4.929 4.170 -0.000 0.000 0.310 55 I C -2.616 173.508 176.117 0.012 0.000 1.087 55 I CA -2.634 58.677 61.300 0.018 0.000 1.017 55 I CB 2.128 40.097 38.000 -0.051 0.000 1.226 55 I HN 0.326 nan 8.210 nan 0.000 0.443 56 P HA 0.183 nan 4.420 nan 0.000 0.272 56 P C -0.026 177.255 177.300 -0.031 0.000 1.223 56 P CA -0.023 63.082 63.100 0.008 0.000 0.784 56 P CB 0.507 32.224 31.700 0.028 0.000 0.923 57 G N 2.443 111.232 108.800 -0.019 0.000 2.353 57 G HA2 0.214 4.174 3.960 -0.000 0.000 0.239 57 G HA3 0.214 4.174 3.960 -0.000 0.000 0.239 57 G C -0.232 174.614 174.900 -0.091 0.000 1.295 57 G CA -0.328 44.736 45.100 -0.060 0.000 0.884 57 G HN 0.374 nan 8.290 nan 0.000 0.537 58 L N 1.506 122.583 121.223 -0.244 0.000 2.439 58 L HA 0.493 4.832 4.340 -0.000 0.000 0.261 58 L C 0.791 177.635 176.870 -0.043 0.000 1.153 58 L CA -0.221 54.419 54.840 -0.334 0.000 0.808 58 L CB 0.977 42.507 42.059 -0.882 0.000 1.126 58 L HN 0.361 nan 8.230 nan 0.000 0.460 59 M N 1.108 120.807 119.600 0.166 0.000 2.535 59 M HA 0.385 4.865 4.480 -0.000 0.000 0.314 59 M C -1.309 175.389 176.300 0.663 0.000 1.153 59 M CA -0.590 54.981 55.300 0.453 0.000 0.924 59 M CB 2.279 35.067 32.600 0.313 0.000 1.710 59 M HN 0.395 nan 8.290 nan 0.000 0.451 60 D N 0.672 121.463 120.400 0.652 0.000 2.492 60 D HA 0.284 4.924 4.640 -0.000 0.000 0.248 60 D C 0.229 176.811 176.300 0.470 0.000 1.101 60 D CA -0.071 54.254 54.000 0.541 0.000 0.840 60 D CB 1.722 42.630 40.800 0.179 0.000 1.209 60 D HN 0.702 nan 8.370 nan 0.000 0.524 61 S N 2.372 118.338 115.700 0.443 0.000 2.593 61 S HA 0.023 4.492 4.470 -0.000 0.000 0.217 61 S C 0.494 175.235 174.600 0.235 0.000 0.966 61 S CA 0.090 58.565 58.200 0.458 0.000 0.914 61 S CB -0.116 63.321 63.200 0.395 0.000 0.776 61 S HN 0.583 nan 8.310 nan 0.000 0.523 62 H N 0.445 119.539 119.070 0.041 0.000 2.809 62 H HA 0.490 5.045 4.556 -0.000 0.000 0.268 62 H C -0.985 174.283 175.328 -0.100 0.000 1.403 62 H CA -0.592 55.420 56.048 -0.060 0.000 1.564 62 H CB 1.002 30.739 29.762 -0.041 0.000 1.834 62 H HN 0.266 nan 8.280 nan 0.000 0.613 63 V N 0.362 120.189 119.914 -0.146 0.000 2.960 63 V HA 0.557 4.677 4.120 -0.000 0.000 0.315 63 V C -0.316 175.568 176.094 -0.350 0.000 1.087 63 V CA -0.796 61.436 62.300 -0.114 0.000 0.982 63 V CB 2.374 34.178 31.823 -0.031 0.000 1.039 63 V HN 0.672 nan 8.190 nan 0.000 0.437 64 H N 2.788 121.896 119.070 0.064 0.000 2.541 64 H HA 0.483 5.038 4.556 -0.000 0.000 0.246 64 H C 0.524 175.895 175.328 0.071 0.000 1.341 64 H CA -0.232 55.836 56.048 0.033 0.000 1.469 64 H CB 1.650 31.417 29.762 0.008 0.000 1.472 64 H HN 0.635 nan 8.280 nan 0.000 0.503 65 I N 1.167 121.728 120.570 -0.016 0.000 2.252 65 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 65 I C 1.197 177.215 176.117 -0.165 0.000 1.102 65 I CA 0.993 62.117 61.300 -0.294 0.000 1.385 65 I CB 0.542 38.388 38.000 -0.257 0.000 1.064 65 I HN 0.204 nan 8.210 nan 0.000 0.414 66 V N 1.159 121.042 119.914 -0.050 0.000 2.461 66 V HA 0.742 4.862 4.120 -0.000 0.000 0.275 66 V C -0.037 176.062 176.094 0.009 0.000 1.047 66 V CA 0.240 62.534 62.300 -0.010 0.000 0.955 66 V CB 0.422 32.236 31.823 -0.016 0.000 0.988 66 V HN 0.332 nan 8.190 nan 0.000 0.471 67 G N 4.353 113.161 108.800 0.013 0.000 2.368 67 G HA2 0.096 4.056 3.960 -0.000 0.000 0.303 67 G HA3 0.096 4.056 3.960 -0.000 0.000 0.303 67 G C -1.506 173.353 174.900 -0.069 0.000 1.590 67 G CA -0.869 44.212 45.100 -0.030 0.000 0.938 67 G HN 0.925 nan 8.290 nan 0.000 0.675 68 N N 0.663 119.305 118.700 -0.096 0.000 2.401 68 N HA 0.288 5.027 4.740 -0.000 0.000 0.255 68 N C 0.046 175.293 175.510 -0.438 0.000 1.110 68 N CA -0.333 52.626 53.050 -0.151 0.000 0.949 68 N CB 1.182 39.656 38.487 -0.021 0.000 1.110 68 N HN 0.433 nan 8.380 nan 0.000 0.490 69 D N 0.667 120.393 120.400 -1.123 0.000 2.398 69 D HA 0.049 4.689 4.640 -0.000 0.000 0.210 69 D C -0.236 175.598 176.300 -0.776 0.000 1.094 69 D CA 0.166 53.461 54.000 -1.174 0.000 0.839 69 D CB 0.367 40.124 40.800 -1.738 0.000 0.963 69 D HN 0.299 nan 8.370 nan 0.000 0.506 70 S N 0.809 116.354 115.700 -0.259 0.000 2.549 70 S HA 0.252 4.721 4.470 -0.000 0.000 0.279 70 S C 0.280 174.892 174.600 0.021 0.000 1.321 70 S CA 0.176 58.471 58.200 0.159 0.000 1.054 70 S CB 1.255 64.684 63.200 0.382 0.000 0.899 70 S HN 0.021 nan 8.310 nan 0.000 0.497 71 K N 0.861 121.282 120.400 0.035 0.000 2.482 71 K HA 0.739 5.059 4.320 -0.000 0.000 0.257 71 K C 0.057 176.671 176.600 0.022 0.000 0.969 71 K CA -0.268 56.022 56.287 0.005 0.000 0.842 71 K CB 2.047 34.535 32.500 -0.020 0.000 1.359 71 K HN 0.855 nan 8.250 nan 0.000 0.441 72 G N 0.928 109.733 108.800 0.009 0.000 2.483 72 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.521 72 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.521 72 G C -0.006 174.899 174.900 0.009 0.000 1.278 72 G CA -0.396 44.711 45.100 0.011 0.000 0.965 72 G HN 0.628 nan 8.290 nan 0.000 0.504 73 E N 0.409 120.614 120.200 0.009 0.000 2.216 73 E HA 0.026 4.375 4.350 -0.000 0.000 0.192 73 E C 2.314 178.920 176.600 0.010 0.000 0.988 73 E CA 1.333 57.737 56.400 0.006 0.000 0.834 73 E CB -0.063 29.640 29.700 0.004 0.000 0.772 73 E HN 0.730 nan 8.360 nan 0.000 0.479 74 E N 0.501 120.712 120.200 0.018 0.000 2.219 74 E HA -0.203 4.146 4.350 -0.000 0.000 0.198 74 E C 1.775 178.391 176.600 0.028 0.000 0.998 74 E CA 1.548 57.962 56.400 0.024 0.000 0.818 74 E CB -0.196 29.523 29.700 0.032 0.000 0.741 74 E HN 0.160 nan 8.360 nan 0.000 0.477 75 S N -0.394 115.324 115.700 0.030 0.000 2.556 75 S HA 0.111 4.581 4.470 -0.000 0.000 0.216 75 S C 1.687 176.297 174.600 0.016 0.000 0.970 75 S CA -0.310 57.912 58.200 0.037 0.000 0.912 75 S CB -0.001 63.228 63.200 0.049 0.000 0.790 75 S HN 0.191 nan 8.310 nan 0.000 0.504 76 I N 1.816 122.388 120.570 0.004 0.000 2.614 76 I HA 0.195 4.364 4.170 -0.000 0.000 0.258 76 I C 1.948 178.053 176.117 -0.019 0.000 1.189 76 I CA 1.068 62.361 61.300 -0.011 0.000 1.462 76 I CB -0.084 37.907 38.000 -0.015 0.000 1.092 76 I HN 0.460 nan 8.210 nan 0.000 0.442 77 A N -0.903 121.911 122.820 -0.010 0.000 2.564 77 A HA 0.242 4.562 4.320 -0.000 0.000 0.279 77 A C 0.154 177.737 177.584 -0.002 0.000 1.232 77 A CA -0.423 51.605 52.037 -0.014 0.000 0.950 77 A CB -0.401 18.593 19.000 -0.010 0.000 1.138 77 A HN 0.156 nan 8.150 nan 0.000 0.526 78 D N 1.920 122.325 120.400 0.009 0.000 2.423 78 D HA 0.241 4.881 4.640 -0.000 0.000 0.238 78 D C 1.089 177.404 176.300 0.024 0.000 1.142 78 D CA 0.681 54.699 54.000 0.029 0.000 0.884 78 D CB 1.138 41.969 40.800 0.051 0.000 1.199 78 D HN 0.453 nan 8.370 nan 0.000 0.438 79 S N 0.206 115.935 115.700 0.049 0.000 2.634 79 S HA 0.104 4.574 4.470 -0.000 0.000 0.261 79 S C 1.420 176.050 174.600 0.051 0.000 1.271 79 S CA -0.029 58.210 58.200 0.064 0.000 0.985 79 S CB 0.988 64.271 63.200 0.139 0.000 0.968 79 S HN 0.402 nan 8.310 nan 0.000 0.568 80 S N -0.213 115.485 115.700 -0.002 0.000 2.442 80 S HA -0.168 4.301 4.470 -0.000 0.000 0.236 80 S C 1.485 176.017 174.600 -0.112 0.000 1.007 80 S CA 0.935 59.081 58.200 -0.091 0.000 0.965 80 S CB -1.057 62.036 63.200 -0.178 0.000 0.773 80 S HN 0.820 nan 8.310 nan 0.000 0.504 81 H N 0.091 119.166 119.070 0.009 0.000 2.491 81 H HA 0.101 4.657 4.556 -0.000 0.000 0.290 81 H C 1.952 177.297 175.328 0.029 0.000 1.050 81 H CA 1.503 57.559 56.048 0.013 0.000 1.309 81 H CB -0.231 29.532 29.762 0.002 0.000 1.392 81 H HN 0.438 nan 8.280 nan 0.000 0.554 82 M N 0.720 120.409 119.600 0.148 0.000 2.159 82 M HA -0.020 4.460 4.480 -0.000 0.000 0.263 82 M C 2.395 178.834 176.300 0.231 0.000 1.063 82 M CA 1.367 56.762 55.300 0.158 0.000 1.110 82 M CB -0.631 32.070 32.600 0.169 0.000 1.374 82 M HN 0.164 nan 8.290 nan 0.000 0.411 83 G N -1.849 107.043 108.800 0.154 0.000 2.470 83 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.220 83 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.220 83 G C 1.325 176.295 174.900 0.117 0.000 1.121 83 G CA 1.390 46.570 45.100 0.134 0.000 0.766 83 G HN 0.521 nan 8.290 nan 0.000 0.553 84 T N 0.245 114.846 114.554 0.078 0.000 3.010 84 T HA 0.027 4.377 4.350 -0.000 0.000 0.252 84 T C 2.578 177.307 174.700 0.048 0.000 1.047 84 T CA 0.617 62.745 62.100 0.047 0.000 1.140 84 T CB 0.010 68.893 68.868 0.025 0.000 0.885 84 T HN 0.052 nan 8.240 nan 0.000 0.464 85 V N 0.354 120.291 119.914 0.038 0.000 2.282 85 V HA -0.229 3.891 4.120 -0.000 0.000 0.249 85 V C 2.066 178.118 176.094 -0.070 0.000 1.057 85 V CA 1.664 63.934 62.300 -0.050 0.000 1.032 85 V CB -0.796 30.951 31.823 -0.127 0.000 0.645 85 V HN 0.584 nan 8.190 nan 0.000 0.447 86 W N 0.514 121.799 121.300 -0.024 0.000 2.374 86 W HA -0.021 4.638 4.660 -0.001 0.000 0.288 86 W C 2.527 179.000 176.519 -0.077 0.000 1.218 86 W CA 1.154 58.476 57.345 -0.039 0.000 1.245 86 W CB -0.778 28.665 29.460 -0.029 0.000 1.126 86 W HN 0.314 nan 8.180 nan 0.000 0.545 87 G N 0.114 109.004 108.800 0.150 0.000 2.476 87 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 87 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 87 G C 1.412 176.304 174.900 -0.014 0.000 1.164 87 G CA 1.720 46.833 45.100 0.022 0.000 0.768 87 G HN 0.150 nan 8.290 nan 0.000 0.560 88 V N 0.353 120.263 119.914 -0.007 0.000 2.343 88 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 88 V C 3.014 179.090 176.094 -0.030 0.000 1.051 88 V CA 1.551 63.835 62.300 -0.027 0.000 1.036 88 V CB -0.442 31.361 31.823 -0.034 0.000 0.654 88 V HN 0.257 nan 8.190 nan 0.000 0.451 89 V N 0.647 120.548 119.914 -0.021 0.000 2.307 89 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 89 V C 2.273 178.385 176.094 0.030 0.000 1.045 89 V CA 2.098 64.396 62.300 -0.003 0.000 1.024 89 V CB -0.775 31.029 31.823 -0.031 0.000 0.651 89 V HN 0.574 nan 8.190 nan 0.000 0.449 90 N N 0.414 119.125 118.700 0.019 0.000 2.331 90 N HA -0.045 4.695 4.740 -0.000 0.000 0.180 90 N C 1.807 177.226 175.510 -0.151 0.000 1.019 90 N CA 1.405 54.391 53.050 -0.108 0.000 0.881 90 N CB -0.356 37.882 38.487 -0.416 0.000 0.972 90 N HN 0.492 nan 8.380 nan 0.000 0.435 91 A N 1.187 123.937 122.820 -0.117 0.000 1.873 91 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 91 A C 2.191 179.737 177.584 -0.063 0.000 1.186 91 A CA 1.572 53.553 52.037 -0.093 0.000 0.616 91 A CB -0.581 18.369 19.000 -0.082 0.000 0.823 91 A HN 0.383 nan 8.150 nan 0.000 0.442 92 E N 0.132 120.305 120.200 -0.046 0.000 2.058 92 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 92 E C 1.956 178.552 176.600 -0.006 0.000 0.997 92 E CA 1.782 58.162 56.400 -0.034 0.000 0.801 92 E CB -0.156 29.536 29.700 -0.012 0.000 0.746 92 E HN 0.588 nan 8.360 nan 0.000 0.450 93 K N -0.531 119.882 120.400 0.021 0.000 2.097 93 K HA -0.108 4.211 4.320 -0.000 0.000 0.206 93 K C 2.235 178.881 176.600 0.076 0.000 1.049 93 K CA 1.691 58.014 56.287 0.060 0.000 0.933 93 K CB -0.109 32.445 32.500 0.090 0.000 0.717 93 K HN 0.176 nan 8.250 nan 0.000 0.442 94 T N 1.680 116.265 114.554 0.051 0.000 2.777 94 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 94 T C 1.691 176.469 174.700 0.129 0.000 1.040 94 T CA 0.867 63.015 62.100 0.079 0.000 1.141 94 T CB -0.133 68.747 68.868 0.020 0.000 0.868 94 T HN 0.075 nan 8.240 nan 0.000 0.444 95 L N 0.916 122.158 121.223 0.033 0.000 2.027 95 L HA 0.060 4.400 4.340 -0.000 0.000 0.206 95 L C 2.084 178.954 176.870 -0.000 0.000 1.074 95 L CA 1.674 56.498 54.840 -0.026 0.000 0.745 95 L CB -0.629 41.312 42.059 -0.197 0.000 0.898 95 L HN 0.130 nan 8.230 nan 0.000 0.433 96 M N -0.618 118.992 119.600 0.017 0.000 2.446 96 M HA -0.021 4.459 4.480 -0.000 0.000 0.263 96 M C 1.990 178.339 176.300 0.081 0.000 1.066 96 M CA 1.261 56.585 55.300 0.040 0.000 1.087 96 M CB -1.626 31.003 32.600 0.048 0.000 1.406 96 M HN 0.437 nan 8.290 nan 0.000 0.459 97 A N -0.915 121.992 122.820 0.145 0.000 2.251 97 A HA 0.465 4.785 4.320 -0.000 0.000 0.209 97 A C 1.554 179.265 177.584 0.212 0.000 1.187 97 A CA 0.730 52.898 52.037 0.219 0.000 0.823 97 A CB -0.567 18.623 19.000 0.316 0.000 0.846 97 A HN 0.604 nan 8.150 nan 0.000 0.486 98 G N -1.745 107.120 108.800 0.108 0.000 2.130 98 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 98 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 98 G C -0.204 174.589 174.900 -0.178 0.000 0.999 98 G CA -0.083 44.985 45.100 -0.053 0.000 0.686 98 G HN 0.314 nan 8.290 nan 0.000 0.515 99 F N 1.274 121.240 119.950 0.027 0.000 2.404 99 F HA 0.536 5.063 4.527 -0.000 0.000 0.354 99 F C 1.557 177.365 175.800 0.013 0.000 1.122 99 F CA 0.329 58.356 58.000 0.045 0.000 1.080 99 F CB 1.988 41.038 39.000 0.083 0.000 1.131 99 F HN 0.120 nan 8.300 nan 0.000 0.471 100 T N -2.549 112.091 114.554 0.142 0.000 2.978 100 T HA 0.164 4.514 4.350 -0.000 0.000 0.248 100 T C 0.496 175.249 174.700 0.089 0.000 1.018 100 T CA 0.106 62.244 62.100 0.064 0.000 1.026 100 T CB 0.196 69.078 68.868 0.023 0.000 1.032 100 T HN 0.366 nan 8.240 nan 0.000 0.485 101 T N 2.890 117.542 114.554 0.164 0.000 2.841 101 T HA 0.705 5.055 4.350 -0.000 0.000 0.285 101 T C -0.501 174.352 174.700 0.255 0.000 0.991 101 T CA -0.634 61.574 62.100 0.180 0.000 0.966 101 T CB 1.949 70.967 68.868 0.250 0.000 0.962 101 T HN 0.472 nan 8.240 nan 0.000 0.438 102 V N 1.168 121.136 119.914 0.090 0.000 3.113 102 V HA 0.764 4.884 4.120 -0.000 0.000 0.316 102 V C -0.548 175.391 176.094 -0.259 0.000 1.125 102 V CA -1.528 60.799 62.300 0.045 0.000 1.026 102 V CB 2.162 34.011 31.823 0.043 0.000 1.080 102 V HN 0.807 nan 8.190 nan 0.000 0.444 103 R N 1.923 122.260 120.500 -0.271 0.000 2.310 103 R HA 0.424 4.764 4.340 -0.000 0.000 0.316 103 R C -0.580 175.566 176.300 -0.257 0.000 1.004 103 R CA -0.337 55.528 56.100 -0.391 0.000 0.900 103 R CB 0.557 30.569 30.300 -0.481 0.000 1.152 103 R HN 0.965 nan 8.270 nan 0.000 0.513 104 N N 1.903 120.459 118.700 -0.239 0.000 2.470 104 N HA 0.027 4.767 4.740 -0.000 0.000 0.268 104 N C 0.246 175.586 175.510 -0.284 0.000 1.136 104 N CA 0.017 52.917 53.050 -0.251 0.000 0.961 104 N CB 1.499 39.886 38.487 -0.167 0.000 1.067 104 N HN 0.299 nan 8.380 nan 0.000 0.468 105 V N 1.731 121.371 119.914 -0.456 0.000 3.556 105 V HA 0.494 4.614 4.120 -0.000 0.000 0.287 105 V C 0.305 176.270 176.094 -0.215 0.000 1.422 105 V CA 0.462 62.508 62.300 -0.423 0.000 1.038 105 V CB -0.065 31.351 31.823 -0.677 0.000 0.850 105 V HN 0.765 nan 8.190 nan 0.000 0.437 106 G N -0.200 108.543 108.800 -0.095 0.000 2.715 106 G HA2 0.730 4.689 3.960 -0.000 0.000 0.297 106 G HA3 0.730 4.689 3.960 -0.000 0.000 0.297 106 G C -1.118 173.868 174.900 0.142 0.000 1.386 106 G CA 0.356 45.533 45.100 0.128 0.000 1.157 106 G HN 0.592 nan 8.290 nan 0.000 0.585 107 A N 0.432 123.257 122.820 0.008 0.000 2.599 107 A HA 1.062 5.381 4.320 -0.000 0.000 0.290 107 A C -0.471 177.042 177.584 -0.119 0.000 1.101 107 A CA -0.015 51.999 52.037 -0.037 0.000 0.674 107 A CB 1.169 20.144 19.000 -0.041 0.000 1.277 107 A HN 2.416 nan 8.150 nan 0.000 0.419 108 A N -0.063 122.674 122.820 -0.138 0.000 2.350 108 A HA 0.747 5.067 4.320 -0.000 0.000 0.318 108 A C 0.384 177.825 177.584 -0.238 0.000 1.132 108 A CA -0.026 51.892 52.037 -0.199 0.000 0.811 108 A CB 0.370 19.288 19.000 -0.136 0.000 1.313 108 A HN 1.592 nan 8.150 nan 0.000 0.454 109 N N -0.844 117.671 118.700 -0.308 0.000 2.863 109 N HA -0.273 4.467 4.740 -0.000 0.000 0.245 109 N C -0.534 174.920 175.510 -0.093 0.000 1.001 109 N CA 1.643 54.571 53.050 -0.204 0.000 0.901 109 N CB -1.758 36.645 38.487 -0.141 0.000 1.124 109 N HN 1.087 nan 8.380 nan 0.000 0.582 110 Y N -2.827 117.437 120.300 -0.061 0.000 4.177 110 Y HA -0.298 4.252 4.550 -0.001 0.000 0.227 110 Y C 1.618 177.494 175.900 -0.040 0.000 1.154 110 Y CA 0.830 58.907 58.100 -0.037 0.000 1.887 110 Y CB -2.200 36.246 38.460 -0.024 0.000 1.594 110 Y HN 0.437 nan 8.280 nan 0.000 0.668 111 A N 0.463 123.285 122.820 0.002 0.000 1.972 111 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 111 A C 2.085 179.671 177.584 0.002 0.000 1.169 111 A CA 1.787 53.816 52.037 -0.013 0.000 0.635 111 A CB -0.393 18.570 19.000 -0.062 0.000 0.810 111 A HN 0.626 nan 8.150 nan 0.000 0.446 112 D N 0.663 121.061 120.400 -0.003 0.000 2.104 112 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 112 D C 1.913 178.225 176.300 0.019 0.000 0.994 112 D CA 2.026 56.024 54.000 -0.004 0.000 0.830 112 D CB -1.446 39.342 40.800 -0.020 0.000 0.959 112 D HN 0.621 nan 8.370 nan 0.000 0.452 113 V N -0.364 119.591 119.914 0.069 0.000 2.515 113 V HA -0.176 3.944 4.120 -0.000 0.000 0.250 113 V C 2.199 178.320 176.094 0.045 0.000 1.058 113 V CA 2.130 64.472 62.300 0.068 0.000 1.064 113 V CB -0.628 31.263 31.823 0.113 0.000 0.675 113 V HN 0.143 nan 8.190 nan 0.000 0.461 114 S N 0.383 116.112 115.700 0.048 0.000 2.356 114 S HA -0.131 4.338 4.470 -0.000 0.000 0.223 114 S C 1.910 176.519 174.600 0.016 0.000 1.032 114 S CA 1.778 59.997 58.200 0.032 0.000 1.005 114 S CB -0.321 62.899 63.200 0.034 0.000 0.867 114 S HN 0.563 nan 8.310 nan 0.000 0.449 115 V N 1.933 121.850 119.914 0.006 0.000 2.379 115 V HA -0.120 4.000 4.120 -0.000 0.000 0.245 115 V C 2.482 178.568 176.094 -0.014 0.000 1.044 115 V CA 1.672 63.968 62.300 -0.008 0.000 1.036 115 V CB -0.658 31.153 31.823 -0.020 0.000 0.664 115 V HN 0.395 nan 8.190 nan 0.000 0.453 116 R N 0.398 120.889 120.500 -0.015 0.000 2.094 116 R HA -0.245 4.095 4.340 -0.000 0.000 0.239 116 R C 2.000 178.295 176.300 -0.009 0.000 1.137 116 R CA 2.501 58.590 56.100 -0.019 0.000 0.943 116 R CB -0.474 29.814 30.300 -0.020 0.000 0.850 116 R HN 0.481 nan 8.270 nan 0.000 0.433 117 D N 0.042 120.442 120.400 0.001 0.000 2.144 117 D HA -0.090 4.549 4.640 -0.000 0.000 0.200 117 D C 1.699 178.003 176.300 0.007 0.000 0.978 117 D CA 1.416 55.419 54.000 0.005 0.000 0.833 117 D CB -0.243 40.563 40.800 0.011 0.000 0.961 117 D HN 0.429 nan 8.370 nan 0.000 0.470 118 A N 0.338 123.162 122.820 0.006 0.000 1.969 118 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 118 A C 2.279 179.868 177.584 0.007 0.000 1.169 118 A CA 0.726 52.768 52.037 0.008 0.000 0.635 118 A CB -0.539 18.465 19.000 0.006 0.000 0.810 118 A HN 0.192 nan 8.150 nan 0.000 0.445 119 I N -0.990 119.580 120.570 -0.001 0.000 2.193 119 I HA -0.179 3.991 4.170 -0.000 0.000 0.240 119 I C 2.558 178.682 176.117 0.011 0.000 1.084 119 I CA 1.254 62.553 61.300 -0.002 0.000 1.365 119 I CB -0.344 37.642 38.000 -0.024 0.000 1.064 119 I HN 0.304 nan 8.210 nan 0.000 0.410 120 E N 1.514 121.719 120.200 0.007 0.000 2.147 120 E HA -0.252 4.097 4.350 -0.000 0.000 0.199 120 E C 2.186 178.798 176.600 0.020 0.000 1.005 120 E CA 1.582 57.990 56.400 0.013 0.000 0.810 120 E CB -0.013 29.691 29.700 0.006 0.000 0.736 120 E HN 0.441 nan 8.360 nan 0.000 0.460 121 R N -1.358 119.153 120.500 0.019 0.000 2.299 121 R HA 0.056 4.396 4.340 -0.000 0.000 0.197 121 R C 1.280 177.596 176.300 0.027 0.000 0.971 121 R CA 0.545 56.657 56.100 0.020 0.000 1.030 121 R CB 0.224 30.533 30.300 0.016 0.000 0.932 121 R HN 0.238 nan 8.270 nan 0.000 0.477 122 G N 0.568 109.390 108.800 0.036 0.000 2.198 122 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.257 122 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.257 122 G C 0.622 175.546 174.900 0.040 0.000 1.042 122 G CA 0.295 45.425 45.100 0.049 0.000 0.791 122 G HN 0.192 nan 8.290 nan 0.000 0.502 123 V N 0.021 119.953 119.914 0.030 0.000 2.379 123 V HA 0.232 4.352 4.120 -0.000 0.000 0.243 123 V C 1.707 177.816 176.094 0.025 0.000 1.035 123 V CA 2.012 64.326 62.300 0.023 0.000 1.035 123 V CB -0.397 31.435 31.823 0.015 0.000 0.673 123 V HN 0.802 nan 8.190 nan 0.000 0.457 124 I N -2.566 118.018 120.570 0.023 0.000 3.067 124 I HA 0.625 4.795 4.170 -0.000 0.000 0.312 124 I C -0.971 175.162 176.117 0.027 0.000 1.073 124 I CA -1.046 60.266 61.300 0.020 0.000 1.016 124 I CB 1.839 39.839 38.000 -0.000 0.000 1.227 124 I HN -0.089 nan 8.210 nan 0.000 0.456 125 N N 1.468 120.178 118.700 0.018 0.000 2.456 125 N HA 0.808 5.548 4.740 -0.000 0.000 0.288 125 N C -0.160 175.283 175.510 -0.111 0.000 1.059 125 N CA -0.221 52.809 53.050 -0.034 0.000 0.946 125 N CB 1.730 40.221 38.487 0.005 0.000 1.150 125 N HN 1.067 nan 8.380 nan 0.000 0.479 126 G N 0.608 109.292 108.800 -0.193 0.000 2.320 126 G HA2 0.304 4.264 3.960 -0.000 0.000 0.296 126 G HA3 0.304 4.264 3.960 -0.000 0.000 0.296 126 G C -3.287 171.514 174.900 -0.166 0.000 1.306 126 G CA -0.711 44.291 45.100 -0.163 0.000 0.836 126 G HN 0.337 nan 8.290 nan 0.000 0.517 127 P HA 0.320 nan 4.420 nan 0.000 0.276 127 P C 0.034 177.308 177.300 -0.043 0.000 1.244 127 P CA 0.041 63.110 63.100 -0.052 0.000 0.801 127 P CB 0.625 32.334 31.700 0.015 0.000 1.006 128 T N 2.726 117.267 114.554 -0.022 0.000 2.793 128 T HA 0.151 4.500 4.350 -0.000 0.000 0.289 128 T C 0.591 175.263 174.700 -0.048 0.000 0.956 128 T CA 0.544 62.630 62.100 -0.024 0.000 1.177 128 T CB -0.679 68.187 68.868 -0.003 0.000 0.897 128 T HN 0.260 nan 8.240 nan 0.000 0.533 129 M N 3.891 123.450 119.600 -0.069 0.000 2.363 129 M HA 0.434 4.914 4.480 -0.000 0.000 0.343 129 M C -0.620 175.598 176.300 -0.136 0.000 1.165 129 M CA -0.645 54.590 55.300 -0.108 0.000 1.046 129 M CB 1.189 33.735 32.600 -0.089 0.000 1.648 129 M HN 0.345 nan 8.290 nan 0.000 0.452 130 L N 3.893 124.983 121.223 -0.222 0.000 2.287 130 L HA 0.659 4.999 4.340 -0.000 0.000 0.287 130 L C -0.434 176.330 176.870 -0.177 0.000 1.022 130 L CA -0.808 53.906 54.840 -0.211 0.000 0.814 130 L CB 1.295 43.160 42.059 -0.324 0.000 1.217 130 L HN 0.504 nan 8.230 nan 0.000 0.420 131 V N -0.417 119.436 119.914 -0.102 0.000 2.815 131 V HA 0.633 4.753 4.120 -0.000 0.000 0.314 131 V C 0.631 176.705 176.094 -0.034 0.000 1.064 131 V CA 0.027 62.285 62.300 -0.071 0.000 0.952 131 V CB 1.828 33.633 31.823 -0.031 0.000 1.020 131 V HN 0.795 nan 8.190 nan 0.000 0.439 132 S N 1.679 117.359 115.700 -0.032 0.000 2.492 132 S HA 0.488 4.958 4.470 -0.000 0.000 0.218 132 S C 1.300 175.930 174.600 0.050 0.000 1.016 132 S CA 0.552 58.752 58.200 0.001 0.000 0.916 132 S CB -0.418 62.769 63.200 -0.022 0.000 0.791 132 S HN 2.539 nan 8.310 nan 0.000 0.513 133 G N 2.104 110.931 108.800 0.044 0.000 2.645 133 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.246 133 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.246 133 G C -3.043 171.797 174.900 -0.099 0.000 1.322 133 G CA -0.562 44.530 45.100 -0.014 0.000 0.898 133 G HN 0.443 nan 8.290 nan 0.000 0.573 134 P HA 0.422 nan 4.420 nan 0.000 0.261 134 P C 0.348 177.644 177.300 -0.007 0.000 1.183 134 P CA 0.938 63.969 63.100 -0.114 0.000 0.761 134 P CB 0.492 32.109 31.700 -0.139 0.000 0.785 135 A N 5.126 127.954 122.820 0.013 0.000 2.462 135 A HA 0.238 4.557 4.320 -0.000 0.000 0.243 135 A C 0.191 177.844 177.584 0.115 0.000 1.076 135 A CA -0.217 51.865 52.037 0.075 0.000 0.773 135 A CB -0.268 18.772 19.000 0.068 0.000 1.010 135 A HN 0.495 nan 8.150 nan 0.000 0.493 136 L N 2.294 123.643 121.223 0.210 0.000 2.326 136 L HA 0.616 4.956 4.340 -0.000 0.000 0.278 136 L C 0.783 177.897 176.870 0.408 0.000 1.092 136 L CA -0.048 54.956 54.840 0.273 0.000 0.810 136 L CB 0.824 43.032 42.059 0.248 0.000 1.153 136 L HN 0.856 nan 8.230 nan 0.000 0.439 137 G N 2.384 111.356 108.800 0.287 0.000 2.695 137 G HA2 0.608 4.568 3.960 -0.000 0.000 0.290 137 G HA3 0.608 4.568 3.960 -0.000 0.000 0.290 137 G C -0.804 173.967 174.900 -0.215 0.000 1.410 137 G CA -0.825 44.316 45.100 0.070 0.000 0.844 137 G HN 0.646 nan 8.290 nan 0.000 0.478 138 I N -1.780 118.441 120.570 -0.581 0.000 3.079 138 I HA 0.537 4.707 4.170 -0.000 0.000 0.295 138 I C 0.369 176.369 176.117 -0.194 0.000 1.094 138 I CA -0.501 60.539 61.300 -0.433 0.000 1.295 138 I CB 0.748 38.447 38.000 -0.501 0.000 1.443 138 I HN 0.301 nan 8.210 nan 0.000 0.607 139 T N 3.643 118.119 114.554 -0.130 0.000 2.829 139 T HA 0.304 4.653 4.350 -0.000 0.000 0.293 139 T C 0.996 175.650 174.700 -0.076 0.000 0.970 139 T CA 1.168 63.218 62.100 -0.084 0.000 1.168 139 T CB 0.135 68.971 68.868 -0.054 0.000 0.911 139 T HN 1.222 nan 8.240 nan 0.000 0.535 140 G N 2.960 111.723 108.800 -0.062 0.000 2.143 140 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.248 140 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.248 140 G C 0.536 175.407 174.900 -0.047 0.000 0.991 140 G CA -0.103 44.969 45.100 -0.045 0.000 0.689 140 G HN 1.115 nan 8.290 nan 0.000 0.522 141 G N -1.526 107.233 108.800 -0.069 0.000 2.588 141 G HA2 0.437 4.397 3.960 -0.000 0.000 0.278 141 G HA3 0.437 4.397 3.960 -0.000 0.000 0.278 141 G C 0.688 175.585 174.900 -0.005 0.000 1.307 141 G CA 0.604 45.673 45.100 -0.050 0.000 1.016 141 G HN 0.724 nan 8.290 nan 0.000 0.503 142 H N -1.457 117.577 119.070 -0.061 0.000 2.389 142 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 142 H C 2.015 177.282 175.328 -0.102 0.000 1.081 142 H CA 1.840 57.836 56.048 -0.087 0.000 1.345 142 H CB -0.353 29.327 29.762 -0.136 0.000 1.393 142 H HN 0.397 nan 8.280 nan 0.000 0.520 143 c N 0.474 118.902 118.600 -0.286 0.000 2.492 143 c HA 0.351 4.921 4.570 -0.000 0.000 0.317 143 c C 0.268 174.280 174.090 -0.130 0.000 1.347 143 c CA -1.098 55.068 56.329 -0.272 0.000 1.759 143 c CB -1.425 40.990 42.510 -0.158 0.000 2.127 143 c HN 0.367 nan 8.230 nan 0.000 0.579 144 D N 0.333 120.669 120.400 -0.108 0.000 2.277 144 D HA 0.238 4.878 4.640 -0.000 0.000 0.250 144 D C -0.669 175.622 176.300 -0.015 0.000 1.032 144 D CA -0.158 53.804 54.000 -0.063 0.000 0.947 144 D CB 0.784 41.544 40.800 -0.067 0.000 1.159 144 D HN 0.569 nan 8.370 nan 0.000 0.460 145 H N 1.735 120.779 119.070 -0.044 0.000 2.640 145 H HA 0.362 4.918 4.556 -0.000 0.000 0.297 145 H C -0.272 175.083 175.328 0.045 0.000 1.073 145 H CA -0.327 55.740 56.048 0.032 0.000 1.305 145 H CB 0.289 30.174 29.762 0.204 0.000 1.404 145 H HN 0.126 nan 8.280 nan 0.000 0.459 146 N N 5.010 123.577 118.700 -0.221 0.000 2.321 146 N HA 0.080 4.820 4.740 -0.000 0.000 0.242 146 N C -0.075 175.327 175.510 -0.181 0.000 1.141 146 N CA 0.175 53.148 53.050 -0.128 0.000 0.864 146 N CB 0.506 38.940 38.487 -0.089 0.000 1.100 146 N HN 0.674 nan 8.380 nan 0.000 0.510 147 L N 0.043 121.064 121.223 -0.336 0.000 2.872 147 L HA 0.393 4.733 4.340 -0.000 0.000 0.245 147 L C -0.363 176.446 176.870 -0.102 0.000 1.211 147 L CA 0.274 54.953 54.840 -0.267 0.000 1.013 147 L CB 0.337 42.133 42.059 -0.438 0.000 1.326 147 L HN -0.056 nan 8.230 nan 0.000 0.525 148 L N 0.132 121.337 121.223 -0.029 0.000 2.431 148 L HA 0.518 4.858 4.340 -0.000 0.000 0.266 148 L C -2.111 174.793 176.870 0.057 0.000 0.978 148 L CA -1.881 52.926 54.840 -0.055 0.000 0.822 148 L CB 2.243 44.227 42.059 -0.126 0.000 1.310 148 L HN -0.111 nan 8.230 nan 0.000 0.409 149 P HA 0.048 nan 4.420 nan 0.000 0.267 149 P C -2.146 175.287 177.300 0.223 0.000 1.201 149 P CA -0.893 62.316 63.100 0.181 0.000 0.775 149 P CB -0.131 31.718 31.700 0.248 0.000 0.854 150 P HA -0.129 nan 4.420 nan 0.000 0.225 150 P C 0.946 178.315 177.300 0.116 0.000 1.148 150 P CA 1.187 64.358 63.100 0.118 0.000 0.779 150 P CB 0.240 31.981 31.700 0.069 0.000 0.780 151 E N -0.788 119.480 120.200 0.113 0.000 2.150 151 E HA -0.096 4.253 4.350 -0.000 0.000 0.193 151 E C 1.624 178.199 176.600 -0.041 0.000 0.985 151 E CA 0.981 57.384 56.400 0.005 0.000 0.814 151 E CB -0.829 28.827 29.700 -0.073 0.000 0.752 151 E HN 0.277 nan 8.360 nan 0.000 0.466 152 F N 0.774 120.752 119.950 0.046 0.000 2.234 152 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 152 F C 1.066 176.922 175.800 0.094 0.000 1.087 152 F CA 1.002 59.041 58.000 0.064 0.000 1.340 152 F CB -0.276 38.766 39.000 0.069 0.000 1.031 152 F HN 0.030 nan 8.300 nan 0.000 0.500 153 N N -0.351 118.500 118.700 0.251 0.000 2.727 153 N HA -0.318 4.422 4.740 -0.000 0.000 0.249 153 N C -0.545 175.082 175.510 0.195 0.000 1.048 153 N CA -0.191 52.959 53.050 0.167 0.000 0.714 153 N CB -1.213 37.331 38.487 0.094 0.000 0.959 153 N HN 0.375 nan 8.380 nan 0.000 0.544 154 Y N 0.889 121.263 120.300 0.124 0.000 2.313 154 Y HA 0.449 4.999 4.550 -0.001 0.000 0.332 154 Y C -0.272 175.663 175.900 0.058 0.000 1.071 154 Y CA -0.007 58.144 58.100 0.085 0.000 1.169 154 Y CB 1.078 39.582 38.460 0.073 0.000 1.192 154 Y HN 0.088 nan 8.280 nan 0.000 0.487 155 S N 3.473 118.751 115.700 -0.702 0.000 2.548 155 S HA 0.506 4.976 4.470 -0.000 0.000 0.286 155 S C -0.707 173.287 174.600 -1.009 0.000 1.098 155 S CA -0.956 56.843 58.200 -0.670 0.000 0.930 155 S CB 1.349 64.378 63.200 -0.285 0.000 1.070 155 S HN 0.792 nan 8.310 nan 0.000 0.480 156 S N 1.113 116.434 115.700 -0.631 0.000 2.641 156 S HA 0.286 4.756 4.470 -0.000 0.000 0.261 156 S C 0.873 175.356 174.600 -0.196 0.000 1.257 156 S CA -0.578 57.410 58.200 -0.353 0.000 0.983 156 S CB 0.281 63.411 63.200 -0.116 0.000 0.990 156 S HN 0.762 nan 8.310 nan 0.000 0.572 157 E N 0.768 120.902 120.200 -0.110 0.000 2.110 157 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 157 E C 1.810 178.387 176.600 -0.038 0.000 0.988 157 E CA 1.081 57.438 56.400 -0.071 0.000 0.804 157 E CB -0.583 29.064 29.700 -0.088 0.000 0.745 157 E HN 0.878 nan 8.360 nan 0.000 0.458 158 G N 0.440 109.220 108.800 -0.034 0.000 3.088 158 G HA2 0.054 4.014 3.960 -0.000 0.000 0.212 158 G HA3 0.054 4.014 3.960 -0.000 0.000 0.212 158 G C 0.335 175.261 174.900 0.043 0.000 1.173 158 G CA -0.264 44.847 45.100 0.019 0.000 0.779 158 G HN -0.029 nan 8.290 nan 0.000 0.540 159 V N 1.739 121.651 119.914 -0.004 0.000 2.485 159 V HA 0.302 4.422 4.120 -0.000 0.000 0.287 159 V C 0.339 176.457 176.094 0.040 0.000 1.022 159 V CA -0.126 62.172 62.300 -0.005 0.000 1.067 159 V CB 0.654 32.437 31.823 -0.066 0.000 0.967 159 V HN 0.248 nan 8.190 nan 0.000 0.479 160 V N 2.008 121.978 119.914 0.094 0.000 2.925 160 V HA 0.699 4.818 4.120 -0.000 0.000 0.311 160 V C -0.442 175.741 176.094 0.149 0.000 1.104 160 V CA -0.728 61.652 62.300 0.133 0.000 0.954 160 V CB 2.560 34.487 31.823 0.174 0.000 1.022 160 V HN 0.684 nan 8.190 nan 0.000 0.427 161 D N 1.958 122.428 120.400 0.117 0.000 2.692 161 D HA 0.307 4.947 4.640 -0.000 0.000 0.290 161 D C 0.081 176.441 176.300 0.099 0.000 1.455 161 D CA 0.595 54.649 54.000 0.090 0.000 0.796 161 D CB 1.318 42.138 40.800 0.034 0.000 1.131 161 D HN 0.926 nan 8.370 nan 0.000 0.467 162 S N -0.924 114.843 115.700 0.113 0.000 2.567 162 S HA 0.408 4.878 4.470 -0.000 0.000 0.270 162 S C -2.697 171.913 174.600 0.017 0.000 1.152 162 S CA -0.881 57.367 58.200 0.079 0.000 0.835 162 S CB 2.491 65.757 63.200 0.109 0.000 1.115 162 S HN -0.322 nan 8.310 nan 0.000 0.459 163 P HA 0.088 nan 4.420 nan 0.000 0.217 163 P C 0.642 177.743 177.300 -0.332 0.000 1.150 163 P CA 1.035 63.954 63.100 -0.301 0.000 0.832 163 P CB -0.071 31.344 31.700 -0.475 0.000 0.787 164 W N 0.182 121.472 121.300 -0.016 0.000 2.476 164 W HA 0.026 4.686 4.660 -0.000 0.000 0.281 164 W C 2.284 178.803 176.519 0.001 0.000 1.230 164 W CA 0.347 57.686 57.345 -0.010 0.000 1.287 164 W CB -0.506 28.952 29.460 -0.003 0.000 1.108 164 W HN 0.005 nan 8.180 nan 0.000 0.567 165 E N 0.381 120.704 120.200 0.205 0.000 2.110 165 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 165 E C 2.314 178.968 176.600 0.089 0.000 0.988 165 E CA 1.351 57.831 56.400 0.134 0.000 0.804 165 E CB -0.305 29.462 29.700 0.111 0.000 0.745 165 E HN 0.247 nan 8.360 nan 0.000 0.458 166 A N 1.094 123.933 122.820 0.031 0.000 1.872 166 A HA -0.153 4.167 4.320 -0.000 0.000 0.214 166 A C 2.009 179.562 177.584 -0.052 0.000 1.187 166 A CA 1.107 53.119 52.037 -0.042 0.000 0.614 166 A CB -0.301 18.590 19.000 -0.182 0.000 0.826 166 A HN -0.002 nan 8.150 nan 0.000 0.442 167 R N 0.112 120.576 120.500 -0.060 0.000 2.168 167 R HA -0.225 4.115 4.340 -0.000 0.000 0.242 167 R C 2.210 178.562 176.300 0.086 0.000 1.123 167 R CA 2.385 58.494 56.100 0.016 0.000 0.928 167 R CB -0.598 29.770 30.300 0.115 0.000 0.873 167 R HN 0.620 nan 8.270 nan 0.000 0.434 168 K N -0.916 119.557 120.400 0.123 0.000 2.152 168 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 168 K C 1.907 178.560 176.600 0.087 0.000 1.048 168 K CA 1.769 58.123 56.287 0.111 0.000 0.933 168 K CB -0.102 32.469 32.500 0.117 0.000 0.721 168 K HN 0.056 nan 8.250 nan 0.000 0.447 169 M N 0.130 119.779 119.600 0.082 0.000 2.288 169 M HA -0.051 4.429 4.480 -0.000 0.000 0.266 169 M C 1.557 177.910 176.300 0.088 0.000 1.072 169 M CA 1.099 56.455 55.300 0.093 0.000 1.132 169 M CB 0.170 32.823 32.600 0.089 0.000 1.386 169 M HN -0.057 nan 8.290 nan 0.000 0.432 170 V N 0.277 120.227 119.914 0.059 0.000 2.332 170 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 170 V C 2.343 178.455 176.094 0.030 0.000 1.055 170 V CA 2.049 64.382 62.300 0.055 0.000 1.038 170 V CB -0.731 31.120 31.823 0.047 0.000 0.651 170 V HN 0.456 nan 8.190 nan 0.000 0.450 171 R N -0.162 120.353 120.500 0.024 0.000 2.092 171 R HA -0.144 4.195 4.340 -0.000 0.000 0.231 171 R C 2.430 178.683 176.300 -0.078 0.000 1.119 171 R CA 1.442 57.510 56.100 -0.053 0.000 0.970 171 R CB -0.297 30.005 30.300 0.004 0.000 0.864 171 R HN 0.453 nan 8.270 nan 0.000 0.440 172 K N 0.477 120.883 120.400 0.010 0.000 2.062 172 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 172 K C 1.590 178.247 176.600 0.096 0.000 1.051 172 K CA 1.292 57.611 56.287 0.053 0.000 0.941 172 K CB 0.083 32.694 32.500 0.185 0.000 0.719 172 K HN 0.043 nan 8.250 nan 0.000 0.440 173 N N 1.030 119.831 118.700 0.169 0.000 2.069 173 N HA -0.185 4.554 4.740 -0.000 0.000 0.191 173 N C 1.733 177.280 175.510 0.062 0.000 1.031 173 N CA 1.058 54.252 53.050 0.238 0.000 0.852 173 N CB -0.243 38.371 38.487 0.211 0.000 1.018 173 N HN 0.205 nan 8.380 nan 0.000 0.423 174 R N 1.249 121.723 120.500 -0.043 0.000 2.081 174 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 174 R C 2.020 178.196 176.300 -0.208 0.000 1.131 174 R CA 1.333 57.354 56.100 -0.131 0.000 0.960 174 R CB -0.082 30.072 30.300 -0.244 0.000 0.856 174 R HN 0.194 nan 8.270 nan 0.000 0.436 175 K N -0.361 119.856 120.400 -0.306 0.000 2.063 175 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 175 K C 0.864 177.089 176.600 -0.625 0.000 1.048 175 K CA 1.631 57.612 56.287 -0.510 0.000 0.928 175 K CB -0.069 32.008 32.500 -0.705 0.000 0.713 175 K HN 0.294 nan 8.250 nan 0.000 0.442 176 Y N -0.732 119.363 120.300 -0.341 0.000 2.532 176 Y HA 0.233 4.782 4.550 -0.000 0.000 0.283 176 Y C 0.939 176.631 175.900 -0.346 0.000 1.181 176 Y CA 0.032 57.825 58.100 -0.513 0.000 1.256 176 Y CB 1.200 38.963 38.460 -1.162 0.000 1.112 176 Y HN 0.356 nan 8.280 nan 0.000 0.521 177 G N -0.216 108.525 108.800 -0.098 0.000 2.143 177 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.175 177 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.175 177 G C 0.237 175.150 174.900 0.021 0.000 1.004 177 G CA -0.399 44.682 45.100 -0.032 0.000 0.671 177 G HN 0.545 nan 8.290 nan 0.000 0.512 178 A N -0.009 122.844 122.820 0.055 0.000 2.483 178 A HA 0.532 4.852 4.320 -0.000 0.000 0.238 178 A C 1.152 178.751 177.584 0.025 0.000 1.070 178 A CA 0.987 53.067 52.037 0.071 0.000 0.770 178 A CB 0.335 19.401 19.000 0.112 0.000 1.008 178 A HN 0.225 nan 8.150 nan 0.000 0.497 179 D N -0.347 120.061 120.400 0.013 0.000 2.323 179 D HA 0.099 4.739 4.640 -0.000 0.000 0.218 179 D C 0.720 177.029 176.300 0.016 0.000 0.973 179 D CA 0.703 54.703 54.000 -0.000 0.000 0.890 179 D CB 0.122 40.903 40.800 -0.031 0.000 1.011 179 D HN 0.524 nan 8.370 nan 0.000 0.499 180 L N -1.233 120.000 121.223 0.016 0.000 2.250 180 L HA 0.555 4.894 4.340 -0.000 0.000 0.252 180 L C -0.995 175.910 176.870 0.058 0.000 1.054 180 L CA -0.888 53.976 54.840 0.040 0.000 0.856 180 L CB 1.392 43.464 42.059 0.021 0.000 1.443 180 L HN -0.295 nan 8.230 nan 0.000 0.427 181 I N 1.459 122.080 120.570 0.084 0.000 2.389 181 I HA 0.447 4.617 4.170 -0.000 0.000 0.288 181 I C -0.016 176.169 176.117 0.113 0.000 0.999 181 I CA -0.382 60.981 61.300 0.105 0.000 1.129 181 I CB 1.621 39.696 38.000 0.126 0.000 1.288 181 I HN 0.749 nan 8.210 nan 0.000 0.444 182 K N 7.153 127.611 120.400 0.097 0.000 2.156 182 K HA 0.623 4.943 4.320 -0.000 0.000 0.271 182 K C -1.057 175.676 176.600 0.221 0.000 0.995 182 K CA -0.275 56.065 56.287 0.088 0.000 0.890 182 K CB 1.204 33.718 32.500 0.023 0.000 1.073 182 K HN 0.415 nan 8.250 nan 0.000 0.454 183 F N 1.204 121.206 119.950 0.086 0.000 2.603 183 F HA 0.619 5.146 4.527 -0.000 0.000 0.317 183 F C -1.341 174.599 175.800 0.235 0.000 1.066 183 F CA -1.292 56.804 58.000 0.159 0.000 0.941 183 F CB 0.890 39.961 39.000 0.118 0.000 1.291 183 F HN 0.310 nan 8.300 nan 0.000 0.472 184 c N 2.541 121.403 118.600 0.436 0.000 2.265 184 c HA 0.714 5.284 4.570 -0.000 0.000 0.332 184 c C 1.194 175.569 174.090 0.475 0.000 1.248 184 c CA 0.252 56.785 56.329 0.341 0.000 1.727 184 c CB -0.120 42.546 42.510 0.260 0.000 2.348 184 c HN 1.019 nan 8.230 nan 0.000 0.519 185 A N 2.642 125.655 122.820 0.321 0.000 2.229 185 A HA 0.342 4.662 4.320 -0.000 0.000 0.211 185 A C 1.026 178.761 177.584 0.251 0.000 1.193 185 A CA 0.709 52.968 52.037 0.370 0.000 0.879 185 A CB 0.023 19.152 19.000 0.214 0.000 0.911 185 A HN 0.816 nan 8.150 nan 0.000 0.492 186 T N -4.093 110.599 114.554 0.230 0.000 2.858 186 T HA 0.624 4.974 4.350 -0.000 0.000 0.285 186 T C 0.613 175.455 174.700 0.236 0.000 1.052 186 T CA -0.112 62.102 62.100 0.191 0.000 1.009 186 T CB 1.025 69.972 68.868 0.132 0.000 1.241 186 T HN 0.555 nan 8.240 nan 0.000 0.542 187 G N -1.223 107.678 108.800 0.169 0.000 2.653 187 G HA2 0.547 4.507 3.960 -0.000 0.000 0.265 187 G HA3 0.547 4.507 3.960 -0.000 0.000 0.265 187 G C 0.143 175.126 174.900 0.139 0.000 1.237 187 G CA -0.326 44.859 45.100 0.142 0.000 0.946 187 G HN 1.083 nan 8.290 nan 0.000 0.522 188 G N -2.491 106.308 108.800 -0.001 0.000 2.642 188 G HA2 0.462 4.422 3.960 -0.000 0.000 0.293 188 G HA3 0.462 4.422 3.960 -0.000 0.000 0.293 188 G C 0.532 175.358 174.900 -0.123 0.000 1.341 188 G CA -0.066 44.911 45.100 -0.206 0.000 0.916 188 G HN 0.540 nan 8.290 nan 0.000 0.474 189 V N 1.088 120.892 119.914 -0.183 0.000 2.255 189 V HA -0.077 4.043 4.120 -0.000 0.000 0.243 189 V C 2.481 178.546 176.094 -0.049 0.000 1.038 189 V CA 1.263 63.464 62.300 -0.164 0.000 1.008 189 V CB -0.341 31.345 31.823 -0.228 0.000 0.645 189 V HN 0.575 nan 8.190 nan 0.000 0.449 190 M N 0.672 120.289 119.600 0.027 0.000 2.618 190 M HA 0.137 4.616 4.480 -0.000 0.000 0.240 190 M C 0.874 177.190 176.300 0.026 0.000 1.123 190 M CA 0.287 55.601 55.300 0.024 0.000 1.060 190 M CB -0.882 31.734 32.600 0.026 0.000 1.535 190 M HN 0.481 nan 8.290 nan 0.000 0.507 191 S N 0.683 116.436 115.700 0.089 0.000 2.586 191 S HA 0.483 4.952 4.470 -0.000 0.000 0.274 191 S C 0.183 174.777 174.600 -0.010 0.000 1.281 191 S CA -0.875 57.347 58.200 0.036 0.000 1.035 191 S CB 1.991 65.275 63.200 0.141 0.000 0.962 191 S HN 0.318 nan 8.310 nan 0.000 0.512 192 R N 1.638 122.104 120.500 -0.057 0.000 2.438 192 R HA 0.109 4.448 4.340 -0.000 0.000 0.287 192 R C 0.338 176.614 176.300 -0.041 0.000 1.077 192 R CA 0.101 56.165 56.100 -0.060 0.000 1.034 192 R CB -0.038 30.205 30.300 -0.095 0.000 0.993 192 R HN 1.007 nan 8.270 nan 0.000 0.459 193 N N 2.398 121.081 118.700 -0.028 0.000 2.696 193 N HA -0.184 4.556 4.740 -0.000 0.000 0.256 193 N C -1.551 173.957 175.510 -0.002 0.000 1.031 193 N CA 1.011 54.051 53.050 -0.017 0.000 0.730 193 N CB -0.385 38.090 38.487 -0.021 0.000 0.894 193 N HN 0.728 nan 8.380 nan 0.000 0.544 194 T N -1.555 113.005 114.554 0.011 0.000 2.861 194 T HA 0.296 4.646 4.350 -0.000 0.000 0.287 194 T C -0.694 174.019 174.700 0.022 0.000 1.003 194 T CA -0.966 61.151 62.100 0.029 0.000 0.977 194 T CB 2.342 71.253 68.868 0.070 0.000 0.996 194 T HN 0.073 nan 8.240 nan 0.000 0.448 195 D N 1.711 122.128 120.400 0.029 0.000 2.316 195 D HA 0.190 4.830 4.640 -0.000 0.000 0.245 195 D C 0.973 177.304 176.300 0.052 0.000 1.171 195 D CA -0.523 53.496 54.000 0.032 0.000 0.856 195 D CB 1.606 42.425 40.800 0.031 0.000 1.090 195 D HN 0.330 nan 8.370 nan 0.000 0.476 196 V N 4.229 124.169 119.914 0.044 0.000 2.809 196 V HA -0.144 3.976 4.120 -0.000 0.000 0.256 196 V C 1.370 177.551 176.094 0.144 0.000 1.080 196 V CA 1.455 63.785 62.300 0.051 0.000 1.102 196 V CB -0.406 31.378 31.823 -0.065 0.000 0.705 196 V HN 0.509 nan 8.190 nan 0.000 0.475 197 N N -0.340 118.450 118.700 0.150 0.000 2.280 197 N HA 0.294 5.034 4.740 -0.000 0.000 0.192 197 N C 0.221 175.797 175.510 0.111 0.000 1.109 197 N CA 0.430 53.581 53.050 0.168 0.000 0.855 197 N CB 0.349 38.905 38.487 0.116 0.000 0.974 197 N HN 0.445 nan 8.380 nan 0.000 0.482 198 A N 0.811 123.685 122.820 0.091 0.000 2.301 198 A HA 0.264 4.584 4.320 -0.000 0.000 0.312 198 A C 0.009 177.645 177.584 0.087 0.000 1.182 198 A CA -0.517 51.564 52.037 0.073 0.000 0.826 198 A CB 0.561 19.593 19.000 0.053 0.000 1.134 198 A HN 0.115 nan 8.150 nan 0.000 0.501 199 K N 2.422 122.873 120.400 0.084 0.000 2.368 199 K HA 0.196 4.515 4.320 -0.000 0.000 0.282 199 K C -0.430 176.227 176.600 0.095 0.000 1.035 199 K CA 0.218 56.567 56.287 0.103 0.000 0.973 199 K CB 0.293 32.853 32.500 0.100 0.000 0.957 199 K HN 0.818 nan 8.250 nan 0.000 0.474 200 Q N 2.850 122.723 119.800 0.122 0.000 2.306 200 Q HA 0.392 4.732 4.340 -0.000 0.000 0.265 200 Q C -1.189 174.909 176.000 0.164 0.000 1.022 200 Q CA -0.862 54.974 55.803 0.056 0.000 0.853 200 Q CB 1.198 29.939 28.738 0.006 0.000 1.327 200 Q HN 0.532 nan 8.270 nan 0.000 0.449 201 F N -0.745 119.256 119.950 0.084 0.000 2.117 201 F HA -0.251 4.275 4.527 -0.000 0.000 0.487 201 F C 0.553 176.369 175.800 0.028 0.000 1.253 201 F CA 0.576 58.601 58.000 0.041 0.000 1.564 201 F CB -1.114 37.900 39.000 0.023 0.000 2.518 201 F HN 0.638 nan 8.300 nan 0.000 0.723 202 T N 1.098 115.788 114.554 0.227 0.000 2.856 202 T HA 0.359 4.709 4.350 -0.000 0.000 0.306 202 T C 0.971 175.719 174.700 0.081 0.000 1.062 202 T CA -0.295 61.877 62.100 0.119 0.000 1.083 202 T CB 1.027 69.937 68.868 0.069 0.000 0.984 202 T HN 0.753 nan 8.240 nan 0.000 0.542 203 L N 0.720 121.967 121.223 0.040 0.000 2.042 203 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 203 L C 2.773 179.601 176.870 -0.070 0.000 1.076 203 L CA 2.076 56.914 54.840 -0.003 0.000 0.749 203 L CB -0.895 41.166 42.059 0.004 0.000 0.893 203 L HN 0.979 nan 8.230 nan 0.000 0.432 204 E N -0.681 119.479 120.200 -0.067 0.000 2.085 204 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 204 E C 2.017 178.501 176.600 -0.194 0.000 0.994 204 E CA 1.650 57.980 56.400 -0.116 0.000 0.801 204 E CB -0.038 29.611 29.700 -0.084 0.000 0.743 204 E HN 0.652 nan 8.360 nan 0.000 0.453 205 E N -0.163 119.933 120.200 -0.174 0.000 2.047 205 E HA -0.169 4.180 4.350 -0.000 0.000 0.191 205 E C 2.209 178.472 176.600 -0.562 0.000 0.987 205 E CA 1.144 57.368 56.400 -0.292 0.000 0.799 205 E CB -0.034 29.614 29.700 -0.086 0.000 0.752 205 E HN 0.323 nan 8.360 nan 0.000 0.449 206 M N 0.561 119.849 119.600 -0.520 0.000 2.108 206 M HA -0.215 4.265 4.480 -0.000 0.000 0.261 206 M C 2.131 178.150 176.300 -0.469 0.000 1.066 206 M CA 1.529 56.444 55.300 -0.641 0.000 1.107 206 M CB -0.264 32.189 32.600 -0.245 0.000 1.356 206 M HN -0.027 nan 8.290 nan 0.000 0.406 207 K N -0.082 120.135 120.400 -0.304 0.000 2.211 207 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 207 K C 2.022 178.447 176.600 -0.291 0.000 1.050 207 K CA 1.175 57.316 56.287 -0.244 0.000 0.945 207 K CB -0.098 32.299 32.500 -0.172 0.000 0.732 207 K HN 0.291 nan 8.250 nan 0.000 0.451 208 A N 1.440 124.046 122.820 -0.356 0.000 1.897 208 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 208 A C 2.065 179.436 177.584 -0.354 0.000 1.181 208 A CA 0.913 52.720 52.037 -0.383 0.000 0.620 208 A CB -0.426 18.297 19.000 -0.462 0.000 0.821 208 A HN 0.124 nan 8.150 nan 0.000 0.443 209 I N -0.204 120.098 120.570 -0.446 0.000 2.151 209 I HA -0.265 3.904 4.170 -0.000 0.000 0.243 209 I C 2.360 178.306 176.117 -0.284 0.000 1.080 209 I CA 1.466 62.517 61.300 -0.415 0.000 1.339 209 I CB -0.414 37.148 38.000 -0.730 0.000 1.039 209 I HN 0.163 nan 8.210 nan 0.000 0.409 210 V N 0.680 120.401 119.914 -0.322 0.000 2.307 210 V HA -0.323 3.797 4.120 -0.000 0.000 0.245 210 V C 2.233 178.118 176.094 -0.348 0.000 1.045 210 V CA 2.363 64.449 62.300 -0.358 0.000 1.024 210 V CB -0.720 30.879 31.823 -0.374 0.000 0.651 210 V HN 0.472 nan 8.190 nan 0.000 0.449 211 D N -0.255 119.995 120.400 -0.250 0.000 2.123 211 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 211 D C 2.208 178.449 176.300 -0.099 0.000 0.992 211 D CA 1.325 55.231 54.000 -0.157 0.000 0.833 211 D CB -0.029 40.679 40.800 -0.152 0.000 0.954 211 D HN 0.347 nan 8.370 nan 0.000 0.455 212 E N -0.259 119.884 120.200 -0.096 0.000 2.072 212 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 212 E C 2.103 178.747 176.600 0.073 0.000 0.982 212 E CA 0.942 57.330 56.400 -0.019 0.000 0.803 212 E CB -0.354 29.365 29.700 0.031 0.000 0.755 212 E HN 0.373 nan 8.360 nan 0.000 0.453 213 A N 0.770 123.634 122.820 0.074 0.000 1.902 213 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 213 A C 1.911 179.631 177.584 0.226 0.000 1.181 213 A CA 1.478 53.610 52.037 0.159 0.000 0.623 213 A CB -0.899 18.176 19.000 0.124 0.000 0.818 213 A HN 0.346 nan 8.150 nan 0.000 0.443 214 H N -1.363 117.715 119.070 0.013 0.000 2.389 214 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 214 H C 2.243 177.551 175.328 -0.034 0.000 1.081 214 H CA 1.071 57.118 56.048 -0.001 0.000 1.345 214 H CB 0.029 29.785 29.762 -0.010 0.000 1.393 214 H HN 0.636 nan 8.280 nan 0.000 0.520 215 N N 0.484 119.203 118.700 0.033 0.000 2.149 215 N HA -0.176 4.563 4.740 -0.000 0.000 0.188 215 N C 1.275 176.664 175.510 -0.203 0.000 1.019 215 N CA 1.170 54.138 53.050 -0.138 0.000 0.857 215 N CB -0.028 38.296 38.487 -0.272 0.000 0.997 215 N HN 0.363 nan 8.380 nan 0.000 0.426 216 H N -1.338 117.759 119.070 0.046 0.000 2.517 216 H HA 0.257 4.813 4.556 -0.000 0.000 0.282 216 H C 1.133 176.476 175.328 0.025 0.000 1.023 216 H CA 0.614 56.678 56.048 0.028 0.000 1.169 216 H CB 0.020 29.796 29.762 0.023 0.000 1.454 216 H HN 0.393 nan 8.280 nan 0.000 0.556 217 G N 1.525 110.386 108.800 0.100 0.000 2.168 217 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.257 217 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.257 217 G C 0.337 175.275 174.900 0.063 0.000 0.997 217 G CA 0.420 45.551 45.100 0.051 0.000 0.708 217 G HN 0.288 nan 8.290 nan 0.000 0.520 218 M N -0.459 119.210 119.600 0.115 0.000 2.274 218 M HA 0.500 4.979 4.480 -0.000 0.000 0.344 218 M C 0.650 177.036 176.300 0.144 0.000 1.161 218 M CA -0.131 55.237 55.300 0.113 0.000 1.126 218 M CB 1.135 33.810 32.600 0.125 0.000 1.522 218 M HN 0.041 nan 8.290 nan 0.000 0.461 219 K N 0.969 121.439 120.400 0.117 0.000 2.087 219 K HA 0.632 4.952 4.320 -0.000 0.000 0.255 219 K C -1.134 175.571 176.600 0.176 0.000 0.988 219 K CA -0.586 55.791 56.287 0.151 0.000 0.915 219 K CB 1.490 34.052 32.500 0.104 0.000 1.043 219 K HN 0.433 nan 8.250 nan 0.000 0.457 220 V N 1.380 121.423 119.914 0.214 0.000 2.555 220 V HA 0.611 4.730 4.120 -0.000 0.000 0.302 220 V C -0.585 175.570 176.094 0.103 0.000 1.038 220 V CA -1.041 61.361 62.300 0.170 0.000 0.887 220 V CB 1.478 33.414 31.823 0.189 0.000 0.991 220 V HN 0.866 nan 8.190 nan 0.000 0.434 221 A N 3.292 126.137 122.820 0.042 0.000 2.330 221 A HA 0.930 5.250 4.320 -0.000 0.000 0.327 221 A C -0.084 177.352 177.584 -0.247 0.000 1.155 221 A CA -0.421 51.582 52.037 -0.057 0.000 0.803 221 A CB 1.445 20.418 19.000 -0.045 0.000 1.208 221 A HN 1.414 nan 8.150 nan 0.000 0.477 222 A N 1.840 124.442 122.820 -0.362 0.000 2.285 222 A HA 0.559 4.879 4.320 -0.000 0.000 0.310 222 A C -0.305 177.084 177.584 -0.325 0.000 1.266 222 A CA -0.537 51.108 52.037 -0.654 0.000 0.832 222 A CB -0.173 18.336 19.000 -0.819 0.000 1.163 222 A HN 1.152 nan 8.150 nan 0.000 0.499 223 H N 2.347 121.241 119.070 -0.293 0.000 3.107 223 H HA 0.384 4.939 4.556 -0.000 0.000 0.301 223 H C 0.066 175.290 175.328 -0.175 0.000 0.981 223 H CA 1.294 57.237 56.048 -0.175 0.000 1.443 223 H CB 0.341 30.128 29.762 0.041 0.000 1.479 223 H HN 0.860 nan 8.280 nan 0.000 0.564 224 A N 5.927 128.406 122.820 -0.568 0.000 2.485 224 A HA 0.228 4.548 4.320 -0.000 0.000 0.285 224 A C -0.552 176.723 177.584 -0.515 0.000 1.045 224 A CA -0.736 51.073 52.037 -0.380 0.000 0.792 224 A CB 0.682 19.573 19.000 -0.181 0.000 1.307 224 A HN 0.947 nan 8.150 nan 0.000 0.406 225 H N 2.384 121.271 119.070 -0.305 0.000 2.361 225 H HA 0.137 4.692 4.556 -0.000 0.000 0.308 225 H C 1.648 176.858 175.328 -0.196 0.000 1.053 225 H CA 1.282 57.114 56.048 -0.361 0.000 1.377 225 H CB 0.238 29.737 29.762 -0.438 0.000 1.434 225 H HN 0.736 nan 8.280 nan 0.000 0.548 226 G N 0.895 109.780 108.800 0.142 0.000 2.527 226 G HA2 0.195 4.155 3.960 -0.000 0.000 0.248 226 G HA3 0.195 4.155 3.960 -0.000 0.000 0.248 226 G C 0.983 175.995 174.900 0.187 0.000 1.231 226 G CA -0.318 44.956 45.100 0.289 0.000 0.838 226 G HN 0.202 nan 8.290 nan 0.000 0.570 227 L N 2.342 123.687 121.223 0.202 0.000 2.072 227 L HA 0.040 4.380 4.340 -0.000 0.000 0.205 227 L C 2.578 179.501 176.870 0.088 0.000 1.079 227 L CA 1.366 56.286 54.840 0.133 0.000 0.752 227 L CB -0.445 41.681 42.059 0.113 0.000 0.906 227 L HN 0.627 nan 8.230 nan 0.000 0.436 228 I N -0.203 120.418 120.570 0.084 0.000 2.163 228 I HA -0.228 3.941 4.170 -0.000 0.000 0.243 228 I C 2.489 178.654 176.117 0.079 0.000 1.085 228 I CA 1.511 62.854 61.300 0.071 0.000 1.347 228 I CB -1.162 36.878 38.000 0.066 0.000 1.044 228 I HN 0.399 nan 8.210 nan 0.000 0.408 229 G N 0.819 109.673 108.800 0.091 0.000 2.432 229 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.219 229 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.219 229 G C 1.708 176.648 174.900 0.068 0.000 1.135 229 G CA 0.565 45.725 45.100 0.100 0.000 0.767 229 G HN 0.336 nan 8.290 nan 0.000 0.550 230 I N 0.198 120.793 120.570 0.042 0.000 2.202 230 I HA -0.144 4.025 4.170 -0.000 0.000 0.242 230 I C 2.790 178.926 176.117 0.032 0.000 1.091 230 I CA 1.233 62.542 61.300 0.016 0.000 1.368 230 I CB -0.142 37.865 38.000 0.011 0.000 1.058 230 I HN 0.112 nan 8.210 nan 0.000 0.410 231 K N 0.900 121.327 120.400 0.045 0.000 2.057 231 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 231 K C 2.250 178.879 176.600 0.048 0.000 1.050 231 K CA 1.475 57.788 56.287 0.042 0.000 0.935 231 K CB -0.257 32.269 32.500 0.042 0.000 0.715 231 K HN 0.295 nan 8.250 nan 0.000 0.439 232 A N 1.401 124.259 122.820 0.064 0.000 1.930 232 A HA -0.037 4.282 4.320 -0.000 0.000 0.217 232 A C 2.351 179.989 177.584 0.090 0.000 1.175 232 A CA 1.607 53.689 52.037 0.074 0.000 0.627 232 A CB -0.598 18.459 19.000 0.095 0.000 0.815 232 A HN 0.310 nan 8.150 nan 0.000 0.443 233 A N 0.025 122.911 122.820 0.111 0.000 1.898 233 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 233 A C 2.095 179.729 177.584 0.084 0.000 1.181 233 A CA 1.475 53.595 52.037 0.138 0.000 0.620 233 A CB -0.578 18.469 19.000 0.078 0.000 0.819 233 A HN 0.483 nan 8.150 nan 0.000 0.442 234 I N -0.735 119.866 120.570 0.052 0.000 2.179 234 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 234 I C 2.507 178.646 176.117 0.037 0.000 1.088 234 I CA 1.770 63.094 61.300 0.040 0.000 1.357 234 I CB -0.234 37.784 38.000 0.029 0.000 1.051 234 I HN 0.271 nan 8.210 nan 0.000 0.409 235 K N 0.795 121.215 120.400 0.034 0.000 2.152 235 K HA -0.185 4.134 4.320 -0.000 0.000 0.206 235 K C 2.086 178.692 176.600 0.010 0.000 1.048 235 K CA 1.427 57.727 56.287 0.022 0.000 0.933 235 K CB -0.095 32.418 32.500 0.021 0.000 0.721 235 K HN 0.358 nan 8.250 nan 0.000 0.447 236 A N -0.305 122.524 122.820 0.015 0.000 1.970 236 A HA 0.111 4.431 4.320 -0.000 0.000 0.216 236 A C 1.306 178.869 177.584 -0.035 0.000 1.170 236 A CA 1.249 53.273 52.037 -0.020 0.000 0.645 236 A CB -0.164 18.829 19.000 -0.013 0.000 0.816 236 A HN 0.457 nan 8.150 nan 0.000 0.447 237 G N -0.853 107.952 108.800 0.009 0.000 2.181 237 G HA2 0.044 4.004 3.960 -0.000 0.000 0.152 237 G HA3 0.044 4.004 3.960 -0.000 0.000 0.152 237 G C 0.163 175.100 174.900 0.063 0.000 1.026 237 G CA 0.060 45.178 45.100 0.029 0.000 0.699 237 G HN 1.588 nan 8.290 nan 0.000 0.497 238 V N -2.283 117.677 119.914 0.076 0.000 2.963 238 V HA 0.458 4.578 4.120 -0.000 0.000 0.306 238 V C 1.104 177.272 176.094 0.123 0.000 1.077 238 V CA 0.693 63.057 62.300 0.107 0.000 1.124 238 V CB 1.201 33.070 31.823 0.077 0.000 0.987 238 V HN 0.162 nan 8.190 nan 0.000 0.487 239 D N 1.590 122.080 120.400 0.149 0.000 2.216 239 D HA 0.056 4.696 4.640 -0.000 0.000 0.208 239 D C 0.960 177.304 176.300 0.073 0.000 0.960 239 D CA 1.508 55.582 54.000 0.123 0.000 0.861 239 D CB 0.542 41.426 40.800 0.140 0.000 0.985 239 D HN 0.836 nan 8.370 nan 0.000 0.493 240 S N -0.233 115.498 115.700 0.052 0.000 2.599 240 S HA 0.588 5.058 4.470 -0.000 0.000 0.287 240 S C -0.614 173.965 174.600 -0.034 0.000 1.105 240 S CA -0.850 57.361 58.200 0.018 0.000 0.899 240 S CB 2.781 66.001 63.200 0.034 0.000 1.100 240 S HN -0.154 nan 8.310 nan 0.000 0.482 241 V N 2.292 122.170 119.914 -0.059 0.000 2.409 241 V HA 0.438 4.558 4.120 -0.000 0.000 0.291 241 V C -0.474 175.518 176.094 -0.170 0.000 1.020 241 V CA -0.678 61.547 62.300 -0.125 0.000 0.848 241 V CB 1.373 33.130 31.823 -0.110 0.000 0.990 241 V HN 0.878 nan 8.190 nan 0.000 0.430 242 E N 4.385 124.427 120.200 -0.263 0.000 2.366 242 E HA 0.278 4.628 4.350 -0.000 0.000 0.266 242 E C 0.789 176.980 176.600 -0.682 0.000 1.051 242 E CA -0.044 56.079 56.400 -0.461 0.000 0.884 242 E CB 0.412 29.820 29.700 -0.486 0.000 1.006 242 E HN 0.825 nan 8.360 nan 0.000 0.417 243 H N 1.591 120.476 119.070 -0.309 0.000 4.955 243 H HA -0.358 4.197 4.556 -0.000 0.000 0.059 243 H C 0.881 176.024 175.328 -0.309 0.000 0.580 243 H CA 2.067 57.882 56.048 -0.387 0.000 0.969 243 H CB -1.524 27.835 29.762 -0.672 0.000 0.469 243 H HN 0.817 nan 8.280 nan 0.000 0.792 244 A N 0.024 122.695 122.820 -0.249 0.000 2.869 244 A HA -0.233 4.087 4.320 -0.000 0.000 0.280 244 A C 1.783 179.291 177.584 -0.127 0.000 1.458 244 A CA 1.753 53.690 52.037 -0.167 0.000 0.776 244 A CB -2.045 16.898 19.000 -0.094 0.000 1.028 244 A HN 0.695 nan 8.150 nan 0.000 0.547 245 S N -1.338 114.232 115.700 -0.217 0.000 2.387 245 S HA 0.078 4.548 4.470 -0.000 0.000 0.226 245 S C 0.605 175.102 174.600 -0.171 0.000 1.026 245 S CA 1.457 59.498 58.200 -0.265 0.000 0.972 245 S CB -0.185 62.765 63.200 -0.417 0.000 0.814 245 S HN 0.730 nan 8.310 nan 0.000 0.477 246 F N 1.307 121.268 119.950 0.018 0.000 2.883 246 F HA 0.492 5.019 4.527 -0.000 0.000 0.312 246 F C 0.009 175.813 175.800 0.006 0.000 1.246 246 F CA -1.796 56.210 58.000 0.010 0.000 1.238 246 F CB -0.634 38.373 39.000 0.012 0.000 1.195 246 F HN 0.048 nan 8.300 nan 0.000 0.526 247 I N 2.360 123.019 120.570 0.147 0.000 2.371 247 I HA 0.153 4.323 4.170 -0.000 0.000 0.290 247 I C -0.054 176.112 176.117 0.082 0.000 1.028 247 I CA -0.385 60.969 61.300 0.089 0.000 1.345 247 I CB 0.322 38.349 38.000 0.044 0.000 1.407 247 I HN 0.233 nan 8.210 nan 0.000 0.501 248 D N 5.118 125.557 120.400 0.064 0.000 2.440 248 D HA 0.143 4.783 4.640 -0.000 0.000 0.258 248 D C 0.404 176.725 176.300 0.035 0.000 1.092 248 D CA -0.491 53.538 54.000 0.049 0.000 1.016 248 D CB 0.658 41.482 40.800 0.040 0.000 1.141 248 D HN 0.434 nan 8.370 nan 0.000 0.552 249 D N -0.134 120.283 120.400 0.028 0.000 2.149 249 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 249 D C 1.444 177.753 176.300 0.016 0.000 0.990 249 D CA 1.238 55.250 54.000 0.020 0.000 0.839 249 D CB 0.188 40.998 40.800 0.017 0.000 0.948 249 D HN 0.600 nan 8.370 nan 0.000 0.460 250 E N 0.039 120.250 120.200 0.017 0.000 2.204 250 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 250 E C 1.949 178.559 176.600 0.016 0.000 0.989 250 E CA 1.321 57.730 56.400 0.015 0.000 0.824 250 E CB -0.071 29.639 29.700 0.016 0.000 0.756 250 E HN 0.352 nan 8.360 nan 0.000 0.477 251 T N -2.231 112.335 114.554 0.020 0.000 3.010 251 T HA 0.209 4.558 4.350 -0.000 0.000 0.257 251 T C 1.797 176.508 174.700 0.017 0.000 1.020 251 T CA -0.326 61.787 62.100 0.021 0.000 0.938 251 T CB -0.113 68.771 68.868 0.027 0.000 1.049 251 T HN -0.027 nan 8.240 nan 0.000 0.522 252 I N 2.222 122.802 120.570 0.016 0.000 2.226 252 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 252 I C 2.135 178.255 176.117 0.005 0.000 1.100 252 I CA 1.329 62.635 61.300 0.009 0.000 1.374 252 I CB -0.224 37.780 38.000 0.007 0.000 1.057 252 I HN 0.174 nan 8.210 nan 0.000 0.413 253 D N 0.541 120.945 120.400 0.006 0.000 2.123 253 D HA -0.211 4.428 4.640 -0.000 0.000 0.196 253 D C 2.264 178.569 176.300 0.008 0.000 0.992 253 D CA 1.481 55.484 54.000 0.005 0.000 0.833 253 D CB -0.211 40.592 40.800 0.006 0.000 0.954 253 D HN 0.342 nan 8.370 nan 0.000 0.455 254 M N 0.461 120.068 119.600 0.011 0.000 2.117 254 M HA -0.137 4.342 4.480 -0.000 0.000 0.262 254 M C 2.265 178.574 176.300 0.015 0.000 1.065 254 M CA 1.512 56.820 55.300 0.014 0.000 1.114 254 M CB -0.072 32.539 32.600 0.017 0.000 1.361 254 M HN -0.014 nan 8.290 nan 0.000 0.408 255 A N 0.058 122.886 122.820 0.013 0.000 1.968 255 A HA -0.063 4.256 4.320 -0.000 0.000 0.217 255 A C 1.998 179.590 177.584 0.012 0.000 1.169 255 A CA 1.117 53.162 52.037 0.014 0.000 0.638 255 A CB -0.748 18.258 19.000 0.010 0.000 0.812 255 A HN 0.442 nan 8.150 nan 0.000 0.446 256 I N -0.637 119.937 120.570 0.007 0.000 2.226 256 I HA -0.254 3.915 4.170 -0.000 0.000 0.245 256 I C 2.504 178.625 176.117 0.007 0.000 1.100 256 I CA 1.733 63.035 61.300 0.004 0.000 1.374 256 I CB -0.182 37.816 38.000 -0.003 0.000 1.057 256 I HN 0.296 nan 8.210 nan 0.000 0.413 257 K N 0.814 121.219 120.400 0.009 0.000 2.032 257 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 257 K C 1.310 177.918 176.600 0.015 0.000 1.048 257 K CA 1.506 57.799 56.287 0.010 0.000 0.927 257 K CB 0.054 32.560 32.500 0.011 0.000 0.712 257 K HN 0.290 nan 8.250 nan 0.000 0.441 258 N N 0.797 119.508 118.700 0.019 0.000 2.235 258 N HA 0.007 4.746 4.740 -0.000 0.000 0.209 258 N C -0.591 174.937 175.510 0.029 0.000 1.122 258 N CA 0.115 53.181 53.050 0.026 0.000 0.845 258 N CB 0.637 39.143 38.487 0.031 0.000 1.004 258 N HN 0.194 nan 8.380 nan 0.000 0.499 259 N N 0.850 119.563 118.700 0.023 0.000 2.747 259 N HA -0.124 4.616 4.740 -0.000 0.000 0.249 259 N C -0.895 174.632 175.510 0.028 0.000 1.107 259 N CA 0.830 53.894 53.050 0.023 0.000 0.707 259 N CB -1.445 37.055 38.487 0.021 0.000 1.054 259 N HN 0.189 nan 8.380 nan 0.000 0.555 260 T N 0.329 114.900 114.554 0.028 0.000 2.814 260 T HA 0.336 4.686 4.350 -0.000 0.000 0.297 260 T C 1.013 175.727 174.700 0.023 0.000 0.956 260 T CA -0.457 61.661 62.100 0.030 0.000 1.123 260 T CB 1.827 70.711 68.868 0.027 0.000 0.902 260 T HN -0.054 nan 8.240 nan 0.000 0.528 261 V N 4.137 124.067 119.914 0.027 0.000 2.775 261 V HA 0.212 4.332 4.120 -0.000 0.000 0.299 261 V C 0.067 176.170 176.094 0.014 0.000 1.062 261 V CA -0.728 61.587 62.300 0.025 0.000 1.063 261 V CB 0.849 32.692 31.823 0.034 0.000 0.994 261 V HN 0.573 nan 8.190 nan 0.000 0.483 262 L N 3.586 124.819 121.223 0.017 0.000 2.295 262 L HA 0.357 4.697 4.340 -0.000 0.000 0.281 262 L C 0.437 177.319 176.870 0.020 0.000 1.018 262 L CA 0.499 55.342 54.840 0.005 0.000 0.841 262 L CB 1.269 43.334 42.059 0.010 0.000 1.218 262 L HN 0.682 nan 8.230 nan 0.000 0.424 263 S N 5.622 121.315 115.700 -0.011 0.000 3.170 263 S HA 0.495 4.964 4.470 -0.000 0.000 0.257 263 S C -0.058 174.502 174.600 -0.067 0.000 1.284 263 S CA -0.561 57.638 58.200 -0.002 0.000 0.973 263 S CB -0.447 62.771 63.200 0.029 0.000 1.330 263 S HN 0.487 nan 8.310 nan 0.000 0.493 264 M N 3.678 123.269 119.600 -0.014 0.000 2.180 264 M HA 0.321 4.801 4.480 -0.000 0.000 0.350 264 M C -0.655 175.578 176.300 -0.112 0.000 1.125 264 M CA -0.761 54.519 55.300 -0.033 0.000 1.031 264 M CB 1.259 33.915 32.600 0.093 0.000 1.623 264 M HN 0.404 nan 8.290 nan 0.000 0.451 265 D N 4.207 124.524 120.400 -0.138 0.000 2.518 265 D HA 0.202 4.841 4.640 -0.000 0.000 0.230 265 D C 0.734 176.884 176.300 -0.250 0.000 1.138 265 D CA -0.489 53.389 54.000 -0.203 0.000 0.964 265 D CB -0.177 40.525 40.800 -0.163 0.000 1.011 265 D HN 0.718 nan 8.370 nan 0.000 0.517 266 I N -2.458 117.913 120.570 -0.332 0.000 3.059 266 I HA 0.088 4.258 4.170 -0.000 0.000 0.270 266 I C 1.575 177.507 176.117 -0.309 0.000 1.238 266 I CA 0.003 61.066 61.300 -0.394 0.000 1.478 266 I CB -0.330 37.281 38.000 -0.647 0.000 1.097 266 I HN 0.123 nan 8.210 nan 0.000 0.455 267 F N 1.429 121.070 119.950 -0.514 0.000 2.187 267 F HA 0.048 4.575 4.527 -0.000 0.000 0.295 267 F C 2.149 177.595 175.800 -0.591 0.000 1.091 267 F CA 1.275 58.809 58.000 -0.777 0.000 1.308 267 F CB -0.447 37.983 39.000 -0.951 0.000 1.030 267 F HN -0.079 nan 8.300 nan 0.000 0.487 268 V N -0.483 118.952 119.914 -0.799 0.000 2.809 268 V HA -0.145 3.975 4.120 -0.000 0.000 0.256 268 V C 2.447 178.245 176.094 -0.493 0.000 1.080 268 V CA 1.874 63.669 62.300 -0.842 0.000 1.102 268 V CB -0.615 30.997 31.823 -0.351 0.000 0.705 268 V HN 0.552 nan 8.190 nan 0.000 0.475 269 S N 0.123 115.598 115.700 -0.374 0.000 2.400 269 S HA -0.212 4.258 4.470 -0.000 0.000 0.232 269 S C 1.515 175.992 174.600 -0.205 0.000 1.025 269 S CA 1.980 60.036 58.200 -0.241 0.000 0.993 269 S CB -0.397 62.684 63.200 -0.200 0.000 0.808 269 S HN 0.778 nan 8.310 nan 0.000 0.478 270 D N -0.879 119.368 120.400 -0.256 0.000 2.317 270 D HA 0.026 4.665 4.640 -0.000 0.000 0.211 270 D C 1.248 177.442 176.300 -0.176 0.000 0.966 270 D CA 0.519 54.430 54.000 -0.150 0.000 0.876 270 D CB -0.169 40.631 40.800 -0.000 0.000 0.927 270 D HN 0.606 nan 8.370 nan 0.000 0.519 271 Y N 0.536 120.579 120.300 -0.429 0.000 2.269 271 Y HA 0.045 4.595 4.550 -0.000 0.000 0.294 271 Y C 1.901 177.689 175.900 -0.186 0.000 1.120 271 Y CA 0.968 58.885 58.100 -0.306 0.000 1.159 271 Y CB -0.034 38.194 38.460 -0.387 0.000 1.024 271 Y HN -0.142 nan 8.280 nan 0.000 0.532 272 I N -0.033 120.477 120.570 -0.100 0.000 2.202 272 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 272 I C 1.909 177.927 176.117 -0.166 0.000 1.091 272 I CA 1.447 62.682 61.300 -0.109 0.000 1.368 272 I CB -0.294 37.665 38.000 -0.068 0.000 1.058 272 I HN 0.201 nan 8.210 nan 0.000 0.410 273 L N -0.215 120.921 121.223 -0.144 0.000 2.418 273 L HA 0.088 4.428 4.340 -0.000 0.000 0.218 273 L C 2.148 178.942 176.870 -0.127 0.000 1.125 273 L CA 0.564 55.333 54.840 -0.118 0.000 0.835 273 L CB -0.777 41.230 42.059 -0.088 0.000 0.953 273 L HN 0.272 nan 8.230 nan 0.000 0.454 274 G N -0.679 108.020 108.800 -0.168 0.000 2.618 274 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.222 274 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.222 274 G C 1.126 175.892 174.900 -0.224 0.000 1.520 274 G CA -0.130 44.873 45.100 -0.161 0.000 0.930 274 G HN 0.069 nan 8.290 nan 0.000 0.547 275 E N 0.993 120.976 120.200 -0.362 0.000 2.489 275 E HA 0.074 4.424 4.350 -0.000 0.000 0.193 275 E C 2.088 178.388 176.600 -0.500 0.000 1.057 275 E CA 0.337 56.501 56.400 -0.393 0.000 0.866 275 E CB 0.616 30.092 29.700 -0.373 0.000 0.916 275 E HN 0.371 nan 8.360 nan 0.000 0.500 276 G N 0.078 108.560 108.800 -0.531 0.000 2.833 276 G HA2 0.083 4.043 3.960 -0.000 0.000 0.210 276 G HA3 0.083 4.043 3.960 -0.000 0.000 0.210 276 G C 1.524 176.312 174.900 -0.186 0.000 1.139 276 G CA 0.514 45.395 45.100 -0.366 0.000 0.771 276 G HN 0.252 nan 8.290 nan 0.000 0.535 277 A N 0.868 123.586 122.820 -0.170 0.000 1.968 277 A HA 0.109 4.429 4.320 -0.000 0.000 0.217 277 A C 2.109 179.639 177.584 -0.091 0.000 1.169 277 A CA 1.780 53.750 52.037 -0.111 0.000 0.638 277 A CB -0.234 18.707 19.000 -0.099 0.000 0.812 277 A HN 0.293 nan 8.150 nan 0.000 0.446 278 K N -0.129 120.210 120.400 -0.102 0.000 2.057 278 K HA -0.026 4.293 4.320 -0.000 0.000 0.206 278 K C 1.762 178.322 176.600 -0.067 0.000 1.050 278 K CA 1.205 57.446 56.287 -0.077 0.000 0.935 278 K CB -0.229 32.225 32.500 -0.076 0.000 0.715 278 K HN 0.358 nan 8.250 nan 0.000 0.439 279 A N -0.047 122.723 122.820 -0.083 0.000 2.251 279 A HA 0.219 4.539 4.320 -0.000 0.000 0.209 279 A C 0.938 178.496 177.584 -0.043 0.000 1.187 279 A CA 0.795 52.799 52.037 -0.056 0.000 0.823 279 A CB -0.057 18.909 19.000 -0.056 0.000 0.846 279 A HN 0.543 nan 8.150 nan 0.000 0.486 280 G N -0.681 108.089 108.800 -0.049 0.000 2.145 280 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.176 280 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.176 280 G C -0.096 174.778 174.900 -0.044 0.000 1.013 280 G CA -0.128 44.947 45.100 -0.042 0.000 0.689 280 G HN 0.377 nan 8.290 nan 0.000 0.506 281 I N 1.355 121.896 120.570 -0.049 0.000 2.416 281 I HA 0.286 4.456 4.170 -0.000 0.000 0.288 281 I C 1.394 177.480 176.117 -0.052 0.000 1.051 281 I CA -0.615 60.656 61.300 -0.049 0.000 1.375 281 I CB 0.594 38.565 38.000 -0.048 0.000 1.407 281 I HN 0.081 nan 8.210 nan 0.000 0.516 282 R N 4.663 125.133 120.500 -0.050 0.000 2.784 282 R HA 0.029 4.369 4.340 -0.000 0.000 0.266 282 R C 0.985 177.256 176.300 -0.049 0.000 1.044 282 R CA -0.443 55.628 56.100 -0.049 0.000 1.151 282 R CB 0.669 30.939 30.300 -0.050 0.000 1.037 282 R HN 0.593 nan 8.270 nan 0.000 0.478 283 E N 1.509 121.682 120.200 -0.045 0.000 2.274 283 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 283 E C 1.457 178.032 176.600 -0.043 0.000 0.996 283 E CA 0.827 57.201 56.400 -0.043 0.000 0.840 283 E CB 0.170 29.848 29.700 -0.037 0.000 0.772 283 E HN 0.576 nan 8.360 nan 0.000 0.491 284 E N 0.455 120.630 120.200 -0.042 0.000 2.077 284 E HA -0.124 4.225 4.350 -0.000 0.000 0.193 284 E C 1.853 178.424 176.600 -0.048 0.000 0.989 284 E CA 0.916 57.291 56.400 -0.041 0.000 0.800 284 E CB 0.194 29.871 29.700 -0.038 0.000 0.746 284 E HN 0.005 nan 8.360 nan 0.000 0.452 285 S N 0.395 116.063 115.700 -0.052 0.000 2.406 285 S HA -0.028 4.441 4.470 -0.000 0.000 0.228 285 S C 1.936 176.493 174.600 -0.072 0.000 1.020 285 S CA 0.429 58.592 58.200 -0.061 0.000 0.965 285 S CB -0.021 63.146 63.200 -0.055 0.000 0.798 285 S HN 0.225 nan 8.310 nan 0.000 0.488 286 L N 1.526 122.710 121.223 -0.065 0.000 2.093 286 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 286 L C 2.031 178.862 176.870 -0.065 0.000 1.085 286 L CA 0.781 55.580 54.840 -0.069 0.000 0.755 286 L CB -0.490 41.532 42.059 -0.063 0.000 0.904 286 L HN 0.205 nan 8.230 nan 0.000 0.435 287 N N 0.049 118.715 118.700 -0.056 0.000 2.331 287 N HA -0.104 4.635 4.740 -0.000 0.000 0.180 287 N C 1.678 177.157 175.510 -0.052 0.000 1.019 287 N CA 0.942 53.964 53.050 -0.047 0.000 0.881 287 N CB 0.025 38.490 38.487 -0.038 0.000 0.972 287 N HN 0.309 nan 8.380 nan 0.000 0.435 288 K N 0.370 120.729 120.400 -0.067 0.000 2.228 288 K HA -0.053 4.267 4.320 -0.000 0.000 0.202 288 K C 1.505 178.027 176.600 -0.130 0.000 1.051 288 K CA 0.544 56.778 56.287 -0.089 0.000 0.960 288 K CB 0.163 32.599 32.500 -0.105 0.000 0.743 288 K HN 0.001 nan 8.250 nan 0.000 0.458 289 E N 1.503 121.626 120.200 -0.128 0.000 2.106 289 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 289 E C 1.585 178.122 176.600 -0.105 0.000 0.984 289 E CA 1.319 57.632 56.400 -0.144 0.000 0.806 289 E CB 0.114 29.737 29.700 -0.128 0.000 0.750 289 E HN 0.122 nan 8.360 nan 0.000 0.458 290 R N -0.612 119.846 120.500 -0.070 0.000 2.189 290 R HA -0.024 4.316 4.340 -0.000 0.000 0.223 290 R C 1.905 178.198 176.300 -0.012 0.000 1.092 290 R CA 0.613 56.689 56.100 -0.041 0.000 0.989 290 R CB -0.123 30.157 30.300 -0.033 0.000 0.876 290 R HN 0.161 nan 8.270 nan 0.000 0.457 291 L N -0.683 120.539 121.223 -0.002 0.000 2.240 291 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 291 L C 1.857 178.825 176.870 0.162 0.000 1.106 291 L CA 1.173 56.061 54.840 0.079 0.000 0.793 291 L CB 0.200 42.318 42.059 0.098 0.000 0.927 291 L HN -0.048 nan 8.230 nan 0.000 0.446 292 V N -1.876 118.030 119.914 -0.013 0.000 2.908 292 V HA 0.174 4.294 4.120 -0.000 0.000 0.240 292 V C 2.241 178.250 176.094 -0.141 0.000 1.117 292 V CA 0.987 63.189 62.300 -0.165 0.000 1.133 292 V CB -0.120 31.456 31.823 -0.412 0.000 0.857 292 V HN 0.423 nan 8.190 nan 0.000 0.478 293 G N 0.389 109.114 108.800 -0.125 0.000 2.639 293 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.216 293 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.216 293 G C 1.512 176.326 174.900 -0.143 0.000 1.267 293 G CA 1.573 46.589 45.100 -0.140 0.000 0.801 293 G HN 0.398 nan 8.290 nan 0.000 0.592 294 K N 0.184 120.538 120.400 -0.078 0.000 2.211 294 K HA 0.060 4.380 4.320 -0.000 0.000 0.203 294 K C 2.352 178.907 176.600 -0.075 0.000 1.050 294 K CA 1.148 57.391 56.287 -0.074 0.000 0.945 294 K CB -0.110 32.405 32.500 0.025 0.000 0.732 294 K HN 0.267 nan 8.250 nan 0.000 0.451 295 K N 0.120 120.524 120.400 0.006 0.000 2.155 295 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 295 K C 2.063 178.679 176.600 0.027 0.000 1.052 295 K CA 1.095 57.435 56.287 0.088 0.000 0.948 295 K CB 0.064 32.745 32.500 0.303 0.000 0.728 295 K HN 0.191 nan 8.250 nan 0.000 0.448 296 Q N 0.481 120.230 119.800 -0.085 0.000 2.049 296 Q HA -0.155 4.185 4.340 -0.000 0.000 0.198 296 Q C 1.764 177.667 176.000 -0.162 0.000 0.971 296 Q CA 1.260 56.989 55.803 -0.125 0.000 0.833 296 Q CB 0.068 28.697 28.738 -0.181 0.000 0.896 296 Q HN 0.275 nan 8.270 nan 0.000 0.434 297 R N 0.046 120.306 120.500 -0.400 0.000 2.189 297 R HA -0.055 4.285 4.340 -0.000 0.000 0.218 297 R C 1.575 177.625 176.300 -0.416 0.000 1.074 297 R CA 1.000 56.674 56.100 -0.711 0.000 0.991 297 R CB -0.393 28.844 30.300 -1.772 0.000 0.883 297 R HN 0.357 nan 8.270 nan 0.000 0.457 298 E N 1.218 121.289 120.200 -0.215 0.000 2.058 298 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 298 E C 1.225 177.903 176.600 0.129 0.000 0.997 298 E CA 1.249 57.698 56.400 0.083 0.000 0.801 298 E CB 0.012 29.767 29.700 0.092 0.000 0.746 298 E HN 0.391 nan 8.360 nan 0.000 0.450 299 N N -0.251 118.504 118.700 0.093 0.000 2.422 299 N HA -0.054 4.686 4.740 -0.000 0.000 0.181 299 N C 1.255 176.840 175.510 0.125 0.000 1.080 299 N CA 0.219 53.331 53.050 0.104 0.000 0.893 299 N CB -0.064 38.480 38.487 0.094 0.000 0.973 299 N HN 0.139 nan 8.380 nan 0.000 0.456 300 F N 1.351 121.293 119.950 -0.015 0.000 2.084 300 F HA -0.016 4.511 4.527 -0.000 0.000 0.296 300 F C 2.298 178.165 175.800 0.110 0.000 1.111 300 F CA 1.166 59.175 58.000 0.014 0.000 1.224 300 F CB -0.113 38.852 39.000 -0.058 0.000 0.991 300 F HN -0.090 nan 8.300 nan 0.000 0.471 301 M N 0.268 120.019 119.600 0.253 0.000 2.132 301 M HA -0.214 4.266 4.480 -0.000 0.000 0.263 301 M C 1.999 178.358 176.300 0.098 0.000 1.065 301 M CA 1.870 57.294 55.300 0.207 0.000 1.122 301 M CB -0.463 32.381 32.600 0.406 0.000 1.365 301 M HN 0.245 nan 8.290 nan 0.000 0.411 302 N N 0.589 119.348 118.700 0.098 0.000 2.084 302 N HA -0.102 4.638 4.740 -0.000 0.000 0.190 302 N C 1.556 177.071 175.510 0.009 0.000 1.030 302 N CA 2.019 55.103 53.050 0.056 0.000 0.849 302 N CB -0.251 38.276 38.487 0.067 0.000 1.012 302 N HN 0.433 nan 8.380 nan 0.000 0.423 303 A N -0.486 122.326 122.820 -0.012 0.000 1.858 303 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 303 A C 2.194 179.741 177.584 -0.063 0.000 1.190 303 A CA 1.995 54.009 52.037 -0.038 0.000 0.617 303 A CB -1.250 17.724 19.000 -0.043 0.000 0.827 303 A HN 0.610 nan 8.150 nan 0.000 0.443 304 H N -0.342 118.589 119.070 -0.232 0.000 2.319 304 H HA -0.013 4.543 4.556 -0.000 0.000 0.299 304 H C 1.995 177.259 175.328 -0.107 0.000 1.092 304 H CA 2.067 57.983 56.048 -0.220 0.000 1.302 304 H CB -0.074 29.472 29.762 -0.360 0.000 1.373 304 H HN 0.356 nan 8.280 nan 0.000 0.497 305 R N -0.052 120.350 120.500 -0.163 0.000 2.310 305 R HA 0.130 4.470 4.340 -0.000 0.000 0.202 305 R C 1.822 178.053 176.300 -0.115 0.000 0.933 305 R CA 0.159 56.155 56.100 -0.174 0.000 1.054 305 R CB 0.285 30.561 30.300 -0.040 0.000 0.985 305 R HN 0.338 nan 8.270 nan 0.000 0.489 306 R N -0.423 120.023 120.500 -0.090 0.000 2.276 306 R HA 0.050 4.390 4.340 -0.000 0.000 0.196 306 R C 0.647 176.899 176.300 -0.080 0.000 0.961 306 R CA 0.691 56.752 56.100 -0.065 0.000 1.024 306 R CB 0.653 30.933 30.300 -0.033 0.000 0.940 306 R HN 0.300 nan 8.270 nan 0.000 0.480 307 G N 0.252 108.977 108.800 -0.125 0.000 2.173 307 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.174 307 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.174 307 G C -0.176 174.683 174.900 -0.068 0.000 1.025 307 G CA -0.131 44.898 45.100 -0.119 0.000 0.706 307 G HN 0.422 nan 8.290 nan 0.000 0.499 308 A N -0.185 122.602 122.820 -0.056 0.000 2.304 308 A HA 0.821 5.140 4.320 -0.000 0.000 0.301 308 A C 0.520 178.109 177.584 0.007 0.000 1.132 308 A CA -0.596 51.430 52.037 -0.019 0.000 0.819 308 A CB 0.567 19.558 19.000 -0.016 0.000 1.094 308 A HN 0.806 nan 8.150 nan 0.000 0.492 309 I N 2.114 122.695 120.570 0.018 0.000 2.505 309 I HA 0.116 4.286 4.170 -0.000 0.000 0.287 309 I C -0.405 175.738 176.117 0.044 0.000 1.104 309 I CA 0.748 62.070 61.300 0.038 0.000 1.387 309 I CB 0.026 38.044 38.000 0.030 0.000 1.404 309 I HN 0.391 nan 8.210 nan 0.000 0.528 310 I N 6.258 126.867 120.570 0.065 0.000 2.404 310 I HA 0.318 4.488 4.170 -0.000 0.000 0.293 310 I C 0.443 176.630 176.117 0.116 0.000 0.992 310 I CA -0.366 60.983 61.300 0.082 0.000 1.149 310 I CB 1.848 39.885 38.000 0.062 0.000 1.315 310 I HN 0.577 nan 8.210 nan 0.000 0.446 311 T N 1.923 116.547 114.554 0.115 0.000 2.952 311 T HA 0.433 4.782 4.350 -0.000 0.000 0.286 311 T C -0.421 174.394 174.700 0.191 0.000 1.024 311 T CA -0.601 61.583 62.100 0.140 0.000 1.029 311 T CB 1.435 70.353 68.868 0.083 0.000 1.094 311 T HN 0.258 nan 8.240 nan 0.000 0.515 312 F N 1.809 121.805 119.950 0.078 0.000 2.468 312 F HA 0.521 5.047 4.527 -0.000 0.000 0.356 312 F C 0.591 176.435 175.800 0.075 0.000 1.167 312 F CA -0.010 58.024 58.000 0.057 0.000 1.135 312 F CB -0.528 38.512 39.000 0.067 0.000 1.197 312 F HN 0.884 nan 8.300 nan 0.000 0.569 313 G N 2.928 111.610 108.800 -0.197 0.000 2.617 313 G HA2 0.410 4.369 3.960 -0.000 0.000 0.306 313 G HA3 0.410 4.369 3.960 -0.000 0.000 0.306 313 G C 0.155 174.884 174.900 -0.285 0.000 1.360 313 G CA -0.160 44.870 45.100 -0.117 0.000 0.983 313 G HN 0.569 nan 8.290 nan 0.000 0.496 314 T N -1.659 112.794 114.554 -0.169 0.000 3.000 314 T HA 0.160 4.509 4.350 -0.000 0.000 0.248 314 T C 0.741 175.509 174.700 0.113 0.000 1.034 314 T CA 0.798 62.846 62.100 -0.086 0.000 1.060 314 T CB 0.141 69.047 68.868 0.064 0.000 0.983 314 T HN 0.479 nan 8.240 nan 0.000 0.482 315 D N 1.908 122.384 120.400 0.126 0.000 2.699 315 D HA -0.119 4.521 4.640 -0.000 0.000 0.239 315 D C 0.236 176.576 176.300 0.067 0.000 1.136 315 D CA 0.721 54.865 54.000 0.239 0.000 0.668 315 D CB -1.444 39.442 40.800 0.144 0.000 1.060 315 D HN 0.881 nan 8.370 nan 0.000 0.429 316 A N -0.528 122.183 122.820 -0.182 0.000 2.498 316 A HA 0.512 4.832 4.320 -0.000 0.000 0.239 316 A C 1.766 178.951 177.584 -0.666 0.000 1.068 316 A CA 1.499 52.983 52.037 -0.922 0.000 0.766 316 A CB 0.523 19.025 19.000 -0.831 0.000 1.003 316 A HN 1.151 nan 8.150 nan 0.000 0.497 317 G N 1.020 109.190 108.800 -1.049 0.000 2.792 317 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.201 317 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.201 317 G C 1.058 175.734 174.900 -0.373 0.000 1.322 317 G CA 0.284 45.135 45.100 -0.414 0.000 0.910 317 G HN 0.659 nan 8.290 nan 0.000 0.535 318 I N 1.817 122.205 120.570 -0.304 0.000 2.090 318 I HA 0.133 4.303 4.170 -0.000 0.000 0.236 318 I C 1.967 177.866 176.117 -0.363 0.000 1.064 318 I CA 1.687 62.873 61.300 -0.190 0.000 1.324 318 I CB -0.566 37.405 38.000 -0.049 0.000 1.044 318 I HN 0.398 nan 8.210 nan 0.000 0.399 319 F N 1.116 120.630 119.950 -0.728 0.000 2.348 319 F HA 0.429 4.956 4.527 -0.000 0.000 0.308 319 F C -0.100 175.348 175.800 -0.586 0.000 1.175 319 F CA -1.479 55.849 58.000 -1.120 0.000 1.080 319 F CB -0.323 38.028 39.000 -1.081 0.000 1.341 319 F HN -0.143 nan 8.300 nan 0.000 0.518 320 D N 0.224 120.385 120.400 -0.399 0.000 2.389 320 D HA 0.104 4.744 4.640 -0.000 0.000 0.247 320 D C -0.144 175.883 176.300 -0.455 0.000 1.128 320 D CA 0.143 53.963 54.000 -0.300 0.000 0.884 320 D CB 0.086 40.885 40.800 -0.001 0.000 1.194 320 D HN 0.383 nan 8.370 nan 0.000 0.441 321 H N 0.989 119.900 119.070 -0.265 0.000 2.764 321 H HA 0.315 4.870 4.556 -0.000 0.000 0.341 321 H C 1.540 176.838 175.328 -0.051 0.000 1.072 321 H CA 0.929 56.857 56.048 -0.200 0.000 1.444 321 H CB 1.132 30.811 29.762 -0.138 0.000 1.458 321 H HN 0.753 nan 8.280 nan 0.000 0.572 322 G N 3.372 112.227 108.800 0.092 0.000 2.195 322 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.246 322 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.246 322 G C 0.529 175.526 174.900 0.160 0.000 0.984 322 G CA 0.233 45.411 45.100 0.130 0.000 0.633 322 G HN 0.565 nan 8.290 nan 0.000 0.525 323 D N 0.337 120.843 120.400 0.177 0.000 2.402 323 D HA 0.201 4.840 4.640 -0.000 0.000 0.216 323 D C 1.837 178.289 176.300 0.254 0.000 1.128 323 D CA -0.003 54.142 54.000 0.241 0.000 0.833 323 D CB -0.106 40.887 40.800 0.321 0.000 0.971 323 D HN 0.411 nan 8.370 nan 0.000 0.503 324 N N 0.971 119.799 118.700 0.213 0.000 2.223 324 N HA -0.116 4.623 4.740 -0.000 0.000 0.185 324 N C 1.689 177.297 175.510 0.164 0.000 1.016 324 N CA 1.061 54.186 53.050 0.126 0.000 0.863 324 N CB -0.212 38.053 38.487 -0.369 0.000 0.983 324 N HN 0.101 nan 8.380 nan 0.000 0.429 325 A N 0.720 123.755 122.820 0.359 0.000 2.216 325 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 325 A C 1.779 179.510 177.584 0.246 0.000 1.160 325 A CA 0.878 53.206 52.037 0.486 0.000 0.725 325 A CB -0.342 18.997 19.000 0.565 0.000 0.784 325 A HN 0.212 nan 8.150 nan 0.000 0.472 326 K N -0.693 119.642 120.400 -0.108 0.000 2.365 326 K HA -0.122 4.197 4.320 -0.000 0.000 0.199 326 K C 2.060 178.347 176.600 -0.521 0.000 1.045 326 K CA 1.098 57.195 56.287 -0.316 0.000 0.962 326 K CB -0.032 32.139 32.500 -0.550 0.000 0.759 326 K HN 0.699 nan 8.250 nan 0.000 0.469 327 Q N 0.160 119.558 119.800 -0.669 0.000 2.167 327 Q HA -0.144 4.195 4.340 -0.000 0.000 0.202 327 Q C 1.407 177.421 176.000 0.023 0.000 0.970 327 Q CA 1.252 56.759 55.803 -0.494 0.000 0.855 327 Q CB -0.000 28.344 28.738 -0.656 0.000 0.911 327 Q HN 0.158 nan 8.270 nan 0.000 0.438 328 F N 0.509 120.620 119.950 0.269 0.000 2.091 328 F HA -0.261 4.265 4.527 -0.000 0.000 0.299 328 F C 2.417 178.334 175.800 0.195 0.000 1.103 328 F CA 1.384 59.538 58.000 0.257 0.000 1.228 328 F CB -1.021 38.073 39.000 0.156 0.000 0.984 328 F HN 0.211 nan 8.300 nan 0.000 0.477 329 A N -1.297 121.746 122.820 0.372 0.000 1.972 329 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 329 A C 2.049 179.766 177.584 0.221 0.000 1.169 329 A CA 1.478 53.663 52.037 0.246 0.000 0.635 329 A CB -1.373 17.739 19.000 0.188 0.000 0.810 329 A HN 0.506 nan 8.150 nan 0.000 0.446 330 Y N -0.996 119.379 120.300 0.125 0.000 2.314 330 Y HA -0.069 4.481 4.550 -0.000 0.000 0.293 330 Y C 2.529 178.552 175.900 0.204 0.000 1.129 330 Y CA 1.257 59.465 58.100 0.179 0.000 1.201 330 Y CB -0.207 38.347 38.460 0.156 0.000 0.999 330 Y HN 0.211 nan 8.280 nan 0.000 0.541 331 M N -0.605 119.177 119.600 0.302 0.000 2.349 331 M HA -0.116 4.363 4.480 -0.000 0.000 0.266 331 M C 2.167 178.660 176.300 0.322 0.000 1.076 331 M CA 1.134 56.588 55.300 0.257 0.000 1.126 331 M CB -0.140 32.629 32.600 0.283 0.000 1.392 331 M HN 0.287 nan 8.290 nan 0.000 0.440 332 V N -2.340 117.721 119.914 0.246 0.000 2.591 332 V HA -0.113 4.007 4.120 -0.000 0.000 0.249 332 V C 1.769 177.927 176.094 0.107 0.000 1.053 332 V CA 1.655 64.056 62.300 0.168 0.000 1.068 332 V CB -0.856 31.040 31.823 0.121 0.000 0.689 332 V HN 0.480 nan 8.190 nan 0.000 0.462 333 E N -0.277 119.960 120.200 0.062 0.000 2.153 333 E HA -0.205 4.144 4.350 -0.000 0.000 0.194 333 E C 1.382 177.849 176.600 -0.222 0.000 0.988 333 E CA 1.751 58.074 56.400 -0.128 0.000 0.811 333 E CB -0.134 29.434 29.700 -0.219 0.000 0.746 333 E HN 0.838 nan 8.360 nan 0.000 0.466 334 W N -0.352 121.020 121.300 0.119 0.000 3.194 334 W HA 0.340 5.000 4.660 -0.000 0.000 0.408 334 W C 0.678 177.411 176.519 0.357 0.000 1.072 334 W CA 0.381 57.854 57.345 0.213 0.000 1.953 334 W CB 1.092 30.638 29.460 0.144 0.000 1.091 334 W HN 0.199 nan 8.180 nan 0.000 0.699 335 G N 0.334 109.351 108.800 0.361 0.000 2.141 335 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.164 335 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.164 335 G C -0.063 174.943 174.900 0.176 0.000 1.009 335 G CA -0.779 44.472 45.100 0.251 0.000 0.677 335 G HN 0.084 nan 8.290 nan 0.000 0.508 336 M N 1.631 121.313 119.600 0.136 0.000 2.409 336 M HA 0.460 4.940 4.480 -0.000 0.000 0.329 336 M C 1.244 177.597 176.300 0.089 0.000 1.180 336 M CA -0.285 55.015 55.300 0.001 0.000 1.053 336 M CB 1.344 33.943 32.600 -0.001 0.000 1.586 336 M HN 0.401 nan 8.290 nan 0.000 0.461 337 T N -1.453 113.154 114.554 0.088 0.000 2.898 337 T HA 0.208 4.558 4.350 -0.000 0.000 0.301 337 T C -2.143 172.600 174.700 0.072 0.000 1.049 337 T CA -1.451 60.695 62.100 0.076 0.000 1.095 337 T CB 0.505 69.415 68.868 0.070 0.000 0.976 337 T HN 0.372 nan 8.240 nan 0.000 0.539 338 P HA -0.111 nan 4.420 nan 0.000 0.217 338 P C 1.581 178.887 177.300 0.010 0.000 1.151 338 P CA 0.465 63.583 63.100 0.030 0.000 0.849 338 P CB -0.038 31.663 31.700 0.002 0.000 0.787 339 L N 0.046 121.278 121.223 0.015 0.000 2.027 339 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 339 L C 2.090 178.985 176.870 0.041 0.000 1.074 339 L CA 1.925 56.771 54.840 0.011 0.000 0.745 339 L CB -1.175 40.891 42.059 0.011 0.000 0.898 339 L HN -0.094 nan 8.230 nan 0.000 0.433 340 E N -0.680 119.561 120.200 0.068 0.000 2.204 340 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 340 E C 2.143 178.814 176.600 0.117 0.000 0.990 340 E CA 0.955 57.409 56.400 0.091 0.000 0.821 340 E CB -0.220 29.538 29.700 0.095 0.000 0.750 340 E HN 0.663 nan 8.360 nan 0.000 0.477 341 A N 0.943 123.852 122.820 0.149 0.000 1.873 341 A HA -0.154 4.165 4.320 -0.000 0.000 0.215 341 A C 2.132 179.897 177.584 0.302 0.000 1.186 341 A CA 1.055 53.262 52.037 0.284 0.000 0.616 341 A CB -0.483 18.726 19.000 0.349 0.000 0.823 341 A HN 0.150 nan 8.150 nan 0.000 0.442 342 I N -0.694 119.928 120.570 0.088 0.000 2.315 342 I HA -0.278 3.891 4.170 -0.000 0.000 0.248 342 I C 2.693 178.837 176.117 0.045 0.000 1.117 342 I CA 1.289 62.575 61.300 -0.024 0.000 1.404 342 I CB -0.597 37.300 38.000 -0.171 0.000 1.071 342 I HN 0.394 nan 8.210 nan 0.000 0.419 343 Q N 0.992 120.827 119.800 0.058 0.000 2.112 343 Q HA -0.228 4.112 4.340 -0.000 0.000 0.206 343 Q C 2.506 178.559 176.000 0.088 0.000 0.987 343 Q CA 1.921 57.762 55.803 0.063 0.000 0.858 343 Q CB -0.327 28.449 28.738 0.064 0.000 0.905 343 Q HN 0.617 nan 8.270 nan 0.000 0.420 344 A N 0.004 122.909 122.820 0.143 0.000 1.972 344 A HA -0.153 4.166 4.320 -0.000 0.000 0.219 344 A C 2.065 179.766 177.584 0.195 0.000 1.169 344 A CA 1.681 53.827 52.037 0.182 0.000 0.635 344 A CB -0.390 18.766 19.000 0.260 0.000 0.810 344 A HN 0.271 nan 8.150 nan 0.000 0.446 345 S N -1.732 114.079 115.700 0.185 0.000 2.575 345 S HA 0.065 4.535 4.470 -0.000 0.000 0.215 345 S C 1.404 176.028 174.600 0.040 0.000 0.966 345 S CA 1.267 59.528 58.200 0.102 0.000 0.911 345 S CB -0.333 62.845 63.200 -0.036 0.000 0.780 345 S HN 0.820 nan 8.310 nan 0.000 0.514 346 T N -0.127 114.443 114.554 0.027 0.000 3.426 346 T HA 0.237 4.587 4.350 -0.000 0.000 0.195 346 T C 1.682 176.382 174.700 -0.000 0.000 0.963 346 T CA 0.422 62.527 62.100 0.009 0.000 1.154 346 T CB -1.007 67.868 68.868 0.011 0.000 1.377 346 T HN 0.272 nan 8.240 nan 0.000 0.342 347 I N 0.703 121.286 120.570 0.022 0.000 2.315 347 I HA 0.179 4.349 4.170 -0.000 0.000 0.248 347 I C 2.450 178.564 176.117 -0.004 0.000 1.117 347 I CA 1.284 62.602 61.300 0.030 0.000 1.404 347 I CB -0.490 37.538 38.000 0.047 0.000 1.071 347 I HN 0.062 nan 8.210 nan 0.000 0.419 348 K N 1.385 121.780 120.400 -0.007 0.000 2.103 348 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 348 K C 2.205 178.741 176.600 -0.106 0.000 1.052 348 K CA 2.051 58.327 56.287 -0.019 0.000 0.945 348 K CB -0.659 31.858 32.500 0.029 0.000 0.722 348 K HN 0.634 nan 8.250 nan 0.000 0.443 349 T N -1.315 113.122 114.554 -0.195 0.000 2.812 349 T HA -0.014 4.336 4.350 -0.000 0.000 0.264 349 T C 2.062 176.307 174.700 -0.758 0.000 1.042 349 T CA 0.933 62.702 62.100 -0.551 0.000 1.140 349 T CB -0.510 68.004 68.868 -0.590 0.000 0.870 349 T HN 0.110 nan 8.240 nan 0.000 0.445 350 A N 2.031 124.634 122.820 -0.363 0.000 1.917 350 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 350 A C 2.593 180.129 177.584 -0.080 0.000 1.182 350 A CA 2.332 54.272 52.037 -0.162 0.000 0.633 350 A CB -1.551 17.433 19.000 -0.027 0.000 0.819 350 A HN 0.557 nan 8.150 nan 0.000 0.448 351 T N -0.201 114.310 114.554 -0.072 0.000 2.857 351 T HA -0.066 4.283 4.350 -0.000 0.000 0.266 351 T C 1.820 176.518 174.700 -0.003 0.000 1.048 351 T CA 1.271 63.361 62.100 -0.017 0.000 1.139 351 T CB -0.327 68.538 68.868 -0.005 0.000 0.874 351 T HN 0.365 nan 8.240 nan 0.000 0.455 352 L N 0.637 121.829 121.223 -0.051 0.000 2.083 352 L HA 0.020 4.360 4.340 -0.000 0.000 0.209 352 L C 1.731 178.720 176.870 0.199 0.000 1.083 352 L CA 1.795 56.650 54.840 0.025 0.000 0.752 352 L CB -0.820 41.223 42.059 -0.027 0.000 0.899 352 L HN 0.100 nan 8.230 nan 0.000 0.433 353 F N 0.867 120.837 119.950 0.034 0.000 2.407 353 F HA 0.284 4.811 4.527 -0.000 0.000 0.299 353 F C 2.140 177.947 175.800 0.011 0.000 1.097 353 F CA 0.338 58.353 58.000 0.025 0.000 1.422 353 F CB -1.324 37.694 39.000 0.029 0.000 1.067 353 F HN 0.277 nan 8.300 nan 0.000 0.539 354 G N 1.023 109.931 108.800 0.180 0.000 2.149 354 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.235 354 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.235 354 G C 0.064 175.007 174.900 0.072 0.000 1.018 354 G CA 0.073 45.227 45.100 0.090 0.000 0.728 354 G HN 0.325 nan 8.290 nan 0.000 0.508 355 I N 0.654 121.280 120.570 0.094 0.000 2.354 355 I HA 0.430 4.600 4.170 -0.000 0.000 0.292 355 I C 0.519 176.625 176.117 -0.020 0.000 0.989 355 I CA -0.798 60.527 61.300 0.043 0.000 1.188 355 I CB 1.262 39.310 38.000 0.080 0.000 1.342 355 I HN 0.103 nan 8.210 nan 0.000 0.457 356 E N 4.209 124.363 120.200 -0.077 0.000 2.280 356 E HA 0.329 4.679 4.350 -0.000 0.000 0.261 356 E C -0.144 176.235 176.600 -0.369 0.000 1.088 356 E CA -0.649 55.647 56.400 -0.173 0.000 0.915 356 E CB 0.544 30.170 29.700 -0.123 0.000 1.141 356 E HN 0.548 nan 8.360 nan 0.000 0.433 357 N N -0.610 117.580 118.700 -0.849 0.000 2.741 357 N HA -0.192 4.548 4.740 -0.000 0.000 0.251 357 N C -0.909 174.073 175.510 -0.881 0.000 1.112 357 N CA 1.296 53.453 53.050 -1.488 0.000 0.750 357 N CB -1.658 36.405 38.487 -0.706 0.000 1.119 357 N HN 0.458 nan 8.380 nan 0.000 0.561 358 I N -6.939 113.355 120.570 -0.460 0.000 3.108 358 I HA 0.823 4.993 4.170 -0.000 0.000 0.312 358 I C 1.433 177.653 176.117 0.171 0.000 1.095 358 I CA -0.372 60.909 61.300 -0.031 0.000 1.000 358 I CB 1.974 39.983 38.000 0.015 0.000 1.229 358 I HN -0.032 nan 8.210 nan 0.000 0.454 359 G N 1.403 110.320 108.800 0.195 0.000 2.213 359 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.226 359 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.226 359 G C -0.060 174.937 174.900 0.162 0.000 0.992 359 G CA -0.028 45.165 45.100 0.155 0.000 0.632 359 G HN 0.780 nan 8.290 nan 0.000 0.511 360 Q N -0.606 119.341 119.800 0.245 0.000 2.389 360 Q HA 0.647 4.986 4.340 -0.000 0.000 0.277 360 Q C -0.632 175.370 176.000 0.004 0.000 1.082 360 Q CA -0.976 54.861 55.803 0.056 0.000 0.810 360 Q CB 2.327 30.965 28.738 -0.167 0.000 1.374 360 Q HN 0.296 nan 8.270 nan 0.000 0.422 361 I N 2.326 122.855 120.570 -0.068 0.000 2.308 361 I HA 0.265 4.434 4.170 -0.000 0.000 0.293 361 I C -0.261 175.684 176.117 -0.286 0.000 1.078 361 I CA 0.286 61.472 61.300 -0.190 0.000 1.292 361 I CB 0.206 38.008 38.000 -0.330 0.000 1.423 361 I HN 0.349 nan 8.210 nan 0.000 0.493 362 K N 4.714 124.938 120.400 -0.293 0.000 2.578 362 K HA 0.310 4.630 4.320 -0.000 0.000 0.269 362 K C -1.042 175.452 176.600 -0.177 0.000 0.941 362 K CA -0.705 55.362 56.287 -0.367 0.000 0.847 362 K CB 1.692 33.664 32.500 -0.880 0.000 1.397 362 K HN 0.377 nan 8.250 nan 0.000 0.422 363 E N 0.804 120.939 120.200 -0.108 0.000 2.366 363 E HA 0.193 4.543 4.350 -0.000 0.000 0.266 363 E C 0.601 177.260 176.600 0.098 0.000 1.015 363 E CA 1.399 57.797 56.400 -0.003 0.000 0.906 363 E CB 0.695 30.391 29.700 -0.006 0.000 0.979 363 E HN 0.835 nan 8.360 nan 0.000 0.443 364 G N 3.633 112.514 108.800 0.136 0.000 2.258 364 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.233 364 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.233 364 G C 0.143 175.197 174.900 0.256 0.000 1.006 364 G CA -0.437 44.772 45.100 0.182 0.000 0.620 364 G HN 0.524 nan 8.290 nan 0.000 0.511 365 F N 2.008 121.958 119.950 0.000 0.000 2.444 365 F HA 0.376 4.903 4.527 -0.000 0.000 0.331 365 F C 0.995 176.800 175.800 0.007 0.000 1.167 365 F CA -0.714 57.288 58.000 0.004 0.000 1.262 365 F CB 0.505 39.503 39.000 -0.003 0.000 1.196 365 F HN -0.037 nan 8.300 nan 0.000 0.583 366 D N 1.268 121.724 120.400 0.093 0.000 2.423 366 D HA 0.103 4.743 4.640 -0.000 0.000 0.238 366 D C -0.066 176.291 176.300 0.095 0.000 1.142 366 D CA 0.212 54.252 54.000 0.066 0.000 0.884 366 D CB 1.071 41.885 40.800 0.022 0.000 1.199 366 D HN 0.529 nan 8.370 nan 0.000 0.438 367 A N 2.502 125.369 122.820 0.078 0.000 3.202 367 A HA 0.114 4.434 4.320 -0.000 0.000 0.258 367 A C -0.500 177.123 177.584 0.065 0.000 1.572 367 A CA -0.461 51.620 52.037 0.073 0.000 1.241 367 A CB -0.195 18.851 19.000 0.077 0.000 1.127 367 A HN 0.226 nan 8.150 nan 0.000 0.648 368 D N 1.033 121.471 120.400 0.064 0.000 2.443 368 D HA 0.488 5.127 4.640 -0.000 0.000 0.221 368 D C -0.630 175.694 176.300 0.041 0.000 1.097 368 D CA 0.451 54.479 54.000 0.048 0.000 0.865 368 D CB 1.020 41.849 40.800 0.049 0.000 1.034 368 D HN 0.349 nan 8.370 nan 0.000 0.511 369 I N 1.659 122.253 120.570 0.040 0.000 2.534 369 I HA 0.225 4.395 4.170 -0.000 0.000 0.288 369 I C -0.758 175.412 176.117 0.088 0.000 1.077 369 I CA -0.858 60.487 61.300 0.076 0.000 1.051 369 I CB 2.527 40.603 38.000 0.127 0.000 1.234 369 I HN -0.078 nan 8.210 nan 0.000 0.425 370 V N 5.204 125.165 119.914 0.078 0.000 2.448 370 V HA 0.649 4.768 4.120 -0.000 0.000 0.295 370 V C 0.480 176.669 176.094 0.159 0.000 1.025 370 V CA -0.508 61.841 62.300 0.082 0.000 0.859 370 V CB 1.647 33.449 31.823 -0.034 0.000 0.988 370 V HN 0.837 nan 8.190 nan 0.000 0.431 371 G N 2.860 111.845 108.800 0.308 0.000 2.389 371 G HA2 0.634 4.594 3.960 -0.000 0.000 0.317 371 G HA3 0.634 4.594 3.960 -0.000 0.000 0.317 371 G C -1.249 173.719 174.900 0.113 0.000 1.137 371 G CA -0.448 44.766 45.100 0.190 0.000 0.870 371 G HN 0.625 nan 8.290 nan 0.000 0.496 372 V N 2.192 122.133 119.914 0.045 0.000 3.087 372 V HA 0.312 4.432 4.120 -0.000 0.000 0.306 372 V C 0.948 177.045 176.094 0.005 0.000 1.187 372 V CA -0.678 61.634 62.300 0.020 0.000 0.999 372 V CB 2.151 33.967 31.823 -0.013 0.000 1.049 372 V HN 0.781 nan 8.190 nan 0.000 0.431 373 I N 0.900 121.474 120.570 0.006 0.000 2.406 373 I HA 0.241 4.411 4.170 -0.000 0.000 0.249 373 I C 0.753 176.866 176.117 -0.007 0.000 1.122 373 I CA 0.912 62.214 61.300 0.003 0.000 1.431 373 I CB -0.097 37.910 38.000 0.011 0.000 1.087 373 I HN 0.565 nan 8.210 nan 0.000 0.424 374 E N 1.241 121.434 120.200 -0.012 0.000 2.264 374 E HA 0.275 4.625 4.350 -0.000 0.000 0.260 374 E C -0.591 175.992 176.600 -0.029 0.000 0.961 374 E CA -1.098 55.291 56.400 -0.019 0.000 0.834 374 E CB 0.776 30.467 29.700 -0.015 0.000 1.230 374 E HN 0.058 nan 8.360 nan 0.000 0.412 375 N N 1.902 120.583 118.700 -0.032 0.000 2.434 375 N HA 0.007 4.747 4.740 -0.000 0.000 0.268 375 N C -1.998 173.482 175.510 -0.049 0.000 1.256 375 N CA -1.358 51.667 53.050 -0.041 0.000 0.914 375 N CB 0.732 39.196 38.487 -0.038 0.000 1.088 375 N HN 0.169 nan 8.380 nan 0.000 0.478 376 P HA -0.030 nan 4.420 nan 0.000 0.226 376 P C 1.165 178.416 177.300 -0.082 0.000 1.153 376 P CA 0.464 63.507 63.100 -0.095 0.000 0.777 376 P CB 0.384 31.996 31.700 -0.147 0.000 0.794 377 L N -1.228 119.957 121.223 -0.063 0.000 2.313 377 L HA 0.063 4.403 4.340 -0.000 0.000 0.214 377 L C 2.268 179.120 176.870 -0.030 0.000 1.119 377 L CA 0.981 55.794 54.840 -0.045 0.000 0.809 377 L CB -1.247 40.787 42.059 -0.041 0.000 0.933 377 L HN -0.095 nan 8.230 nan 0.000 0.449 378 A N -0.089 122.713 122.820 -0.031 0.000 1.835 378 A HA -0.057 4.263 4.320 -0.000 0.000 0.213 378 A C 0.981 178.555 177.584 -0.017 0.000 1.210 378 A CA 1.224 53.248 52.037 -0.022 0.000 0.605 378 A CB -0.423 18.564 19.000 -0.022 0.000 0.860 378 A HN 0.503 nan 8.150 nan 0.000 0.447 379 N N -1.891 116.796 118.700 -0.021 0.000 2.410 379 N HA 0.411 5.151 4.740 -0.000 0.000 0.287 379 N C -0.158 175.338 175.510 -0.023 0.000 1.044 379 N CA -0.493 52.549 53.050 -0.013 0.000 0.881 379 N CB 1.266 39.750 38.487 -0.006 0.000 1.405 379 N HN 0.144 nan 8.380 nan 0.000 0.490 380 I N 2.736 123.298 120.570 -0.015 0.000 2.676 380 I HA 0.053 4.222 4.170 -0.000 0.000 0.259 380 I C 1.471 177.577 176.117 -0.018 0.000 1.194 380 I CA 0.532 61.807 61.300 -0.041 0.000 1.473 380 I CB 0.118 38.112 38.000 -0.010 0.000 1.096 380 I HN 0.591 nan 8.210 nan 0.000 0.443 381 R N -0.009 120.509 120.500 0.029 0.000 2.366 381 R HA -0.039 4.301 4.340 -0.000 0.000 0.201 381 R C 1.559 177.880 176.300 0.035 0.000 1.057 381 R CA 1.054 57.188 56.100 0.057 0.000 1.086 381 R CB -0.555 29.783 30.300 0.063 0.000 0.914 381 R HN 0.420 nan 8.270 nan 0.000 0.476 382 T N 0.583 115.136 114.554 -0.001 0.000 2.867 382 T HA -0.049 4.301 4.350 -0.000 0.000 0.268 382 T C 1.727 176.422 174.700 -0.009 0.000 1.057 382 T CA 0.726 62.821 62.100 -0.008 0.000 1.136 382 T CB 0.016 68.864 68.868 -0.032 0.000 0.874 382 T HN 0.230 nan 8.240 nan 0.000 0.466 383 L N 0.788 121.988 121.223 -0.038 0.000 2.376 383 L HA 0.010 4.350 4.340 -0.000 0.000 0.219 383 L C 2.529 179.451 176.870 0.087 0.000 1.133 383 L CA 0.995 55.807 54.840 -0.047 0.000 0.816 383 L CB -0.675 41.243 42.059 -0.234 0.000 0.933 383 L HN 0.360 nan 8.230 nan 0.000 0.449 384 E N 0.880 121.150 120.200 0.117 0.000 2.150 384 E HA -0.161 4.188 4.350 -0.000 0.000 0.193 384 E C 0.202 176.869 176.600 0.112 0.000 0.985 384 E CA 0.870 57.354 56.400 0.140 0.000 0.814 384 E CB 0.106 29.880 29.700 0.122 0.000 0.752 384 E HN 0.555 nan 8.360 nan 0.000 0.466 385 E N 0.847 121.094 120.200 0.079 0.000 3.786 385 E HA 0.110 4.459 4.350 -0.000 0.000 0.215 385 E C -0.559 176.075 176.600 0.056 0.000 1.188 385 E CA -0.301 56.140 56.400 0.069 0.000 1.248 385 E CB 1.145 30.881 29.700 0.059 0.000 1.260 385 E HN 0.008 nan 8.360 nan 0.000 0.426 386 V N -1.577 118.371 119.914 0.057 0.000 2.963 386 V HA 0.451 4.571 4.120 -0.000 0.000 0.306 386 V C 0.910 177.043 176.094 0.064 0.000 1.077 386 V CA 0.520 62.849 62.300 0.048 0.000 1.124 386 V CB 1.495 33.336 31.823 0.030 0.000 0.987 386 V HN 0.398 nan 8.190 nan 0.000 0.487 387 A N 3.235 126.106 122.820 0.086 0.000 2.127 387 A HA 0.532 4.852 4.320 -0.000 0.000 0.204 387 A C 0.474 178.164 177.584 0.176 0.000 1.243 387 A CA 0.197 52.300 52.037 0.110 0.000 0.887 387 A CB 0.100 19.158 19.000 0.098 0.000 0.933 387 A HN 1.123 nan 8.150 nan 0.000 0.479 388 F N 0.294 120.245 119.950 0.001 0.000 2.539 388 F HA 0.612 5.139 4.527 -0.000 0.000 0.318 388 F C -1.330 174.470 175.800 0.001 0.000 1.135 388 F CA -1.065 56.933 58.000 -0.004 0.000 0.915 388 F CB 2.089 41.078 39.000 -0.019 0.000 1.176 388 F HN -0.158 nan 8.300 nan 0.000 0.440 389 V N 7.666 127.214 119.914 -0.609 0.000 2.483 389 V HA 0.490 4.610 4.120 -0.000 0.000 0.297 389 V C -0.561 175.142 176.094 -0.652 0.000 1.027 389 V CA -0.632 61.402 62.300 -0.444 0.000 0.855 389 V CB 1.722 33.449 31.823 -0.160 0.000 0.995 389 V HN 0.890 nan 8.190 nan 0.000 0.424 390 M N 5.069 124.392 119.600 -0.461 0.000 2.326 390 M HA 0.595 5.074 4.480 -0.000 0.000 0.306 390 M C -1.136 175.156 176.300 -0.015 0.000 1.054 390 M CA -0.546 54.607 55.300 -0.245 0.000 0.922 390 M CB 1.815 34.290 32.600 -0.208 0.000 1.632 390 M HN 0.641 nan 8.290 nan 0.000 0.436 391 K N 3.754 124.232 120.400 0.132 0.000 2.426 391 K HA 0.306 4.625 4.320 -0.000 0.000 0.254 391 K C -0.632 176.059 176.600 0.153 0.000 0.936 391 K CA -0.076 56.289 56.287 0.129 0.000 0.801 391 K CB 1.195 33.745 32.500 0.084 0.000 1.139 391 K HN 0.899 nan 8.250 nan 0.000 0.424 392 E N 2.146 122.404 120.200 0.096 0.000 2.586 392 E HA -0.306 4.044 4.350 -0.000 0.000 0.259 392 E C 0.522 177.177 176.600 0.091 0.000 1.107 392 E CA 0.829 57.282 56.400 0.089 0.000 0.754 392 E CB -1.228 28.527 29.700 0.091 0.000 1.335 392 E HN 1.175 nan 8.360 nan 0.000 0.411 393 G N -0.429 108.420 108.800 0.082 0.000 2.308 393 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.221 393 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.221 393 G C 0.246 175.166 174.900 0.033 0.000 1.032 393 G CA 0.257 45.419 45.100 0.103 0.000 0.623 393 G HN 0.173 nan 8.290 nan 0.000 0.506 394 K N 0.786 121.180 120.400 -0.010 0.000 2.172 394 K HA 0.626 4.946 4.320 -0.000 0.000 0.276 394 K C 0.097 176.488 176.600 -0.349 0.000 1.013 394 K CA -0.330 55.853 56.287 -0.173 0.000 0.913 394 K CB 2.621 34.979 32.500 -0.236 0.000 1.055 394 K HN 0.310 nan 8.250 nan 0.000 0.461 395 V N 4.635 124.286 119.914 -0.439 0.000 2.583 395 V HA 0.120 4.240 4.120 -0.000 0.000 0.287 395 V C -0.547 175.250 176.094 -0.494 0.000 1.051 395 V CA 0.450 62.488 62.300 -0.437 0.000 1.010 395 V CB 0.418 32.039 31.823 -0.337 0.000 0.988 395 V HN 0.789 nan 8.190 nan 0.000 0.478 396 Y N 4.118 124.268 120.300 -0.250 0.000 2.589 396 Y HA 0.447 4.997 4.550 -0.000 0.000 0.271 396 Y C 1.036 176.856 175.900 -0.134 0.000 1.107 396 Y CA -0.066 57.943 58.100 -0.153 0.000 1.273 396 Y CB 0.645 39.028 38.460 -0.129 0.000 1.266 396 Y HN 0.468 nan 8.280 nan 0.000 0.504 397 K N 0.959 121.321 120.400 -0.063 0.000 2.482 397 K HA 0.491 4.811 4.320 -0.000 0.000 0.251 397 K C -0.862 175.713 176.600 -0.041 0.000 0.936 397 K CA -0.570 55.693 56.287 -0.039 0.000 0.791 397 K CB 1.711 34.200 32.500 -0.020 0.000 1.213 397 K HN -0.046 nan 8.250 nan 0.000 0.428 398 R N 0.000 120.530 120.500 0.050 0.000 2.786 398 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 398 R CA 0.000 56.179 56.100 0.131 0.000 0.921 398 R CB 0.000 30.381 30.300 0.135 0.000 0.687 398 R HN 0.000 nan 8.270 nan 0.000 0.535