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_H 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 0.000 176.371 176.600 -0.382 0.000 1.382 4 E CA 0.000 56.249 56.400 -0.251 0.000 0.976 4 E CB 0.000 29.525 29.700 -0.292 0.000 0.812 5 D N 2.062 122.287 120.400 -0.292 0.000 2.277 5 D HA 0.470 5.111 4.640 0.001 0.000 0.250 5 D C -0.732 175.411 176.300 -0.262 0.000 1.032 5 D CA 0.068 53.914 54.000 -0.256 0.000 0.947 5 D CB 0.625 41.372 40.800 -0.090 0.000 1.159 5 D HN 0.132 nan 8.370 nan 0.000 0.460 6 F N 0.489 120.447 119.950 0.013 0.000 2.520 6 F HA 0.434 4.962 4.527 0.001 0.000 0.322 6 F C -0.081 175.726 175.800 0.011 0.000 1.103 6 F CA -0.884 57.127 58.000 0.017 0.000 0.926 6 F CB 1.196 40.215 39.000 0.032 0.000 1.154 6 F HN -0.004 nan 8.300 nan 0.000 0.453 7 L N 4.893 126.255 121.223 0.231 0.000 2.298 7 L HA 0.541 4.882 4.340 0.001 0.000 0.284 7 L C -0.865 176.035 176.870 0.049 0.000 1.013 7 L CA -0.477 54.427 54.840 0.107 0.000 0.824 7 L CB 1.072 43.172 42.059 0.070 0.000 1.221 7 L HN 0.489 nan 8.230 nan 0.000 0.418 8 I N 5.508 126.087 120.570 0.017 0.000 2.306 8 I HA 0.240 4.410 4.170 0.001 0.000 0.288 8 I C -0.295 175.786 176.117 -0.059 0.000 1.036 8 I CA -0.709 60.558 61.300 -0.055 0.000 1.221 8 I CB 0.751 38.707 38.000 -0.073 0.000 1.385 8 I HN 0.372 nan 8.210 nan 0.000 0.472 9 K N 5.866 126.223 120.400 -0.073 0.000 2.234 9 K HA 0.513 4.833 4.320 0.001 0.000 0.277 9 K C -0.139 176.404 176.600 -0.094 0.000 1.038 9 K CA -0.285 55.966 56.287 -0.060 0.000 0.888 9 K CB 1.901 34.375 32.500 -0.043 0.000 1.091 9 K HN 0.723 nan 8.250 nan 0.000 0.467 10 S N 0.771 116.426 115.700 -0.075 0.000 2.851 10 S HA 0.327 4.798 4.470 0.001 0.000 0.313 10 S C 0.740 175.308 174.600 -0.053 0.000 1.163 10 S CA -0.848 57.299 58.200 -0.090 0.000 0.850 10 S CB 1.699 64.832 63.200 -0.113 0.000 1.245 10 S HN 0.526 nan 8.310 nan 0.000 0.558 11 K N 0.087 120.455 120.400 -0.054 0.000 2.365 11 K HA 0.240 4.561 4.320 0.001 0.000 0.199 11 K C 0.778 177.357 176.600 -0.035 0.000 1.045 11 K CA 0.971 57.233 56.287 -0.042 0.000 0.962 11 K CB -0.592 31.881 32.500 -0.044 0.000 0.759 11 K HN 0.914 nan 8.250 nan 0.000 0.469 12 G N -0.365 108.425 108.800 -0.017 0.000 2.369 12 G HA2 0.025 3.986 3.960 0.001 0.000 0.307 12 G HA3 0.025 3.986 3.960 0.001 0.000 0.307 12 G C -1.988 172.947 174.900 0.058 0.000 1.327 12 G CA -0.602 44.494 45.100 -0.007 0.000 0.963 12 G HN 0.193 nan 8.290 nan 0.000 0.590 13 Y N -1.147 119.123 120.300 -0.050 0.000 2.512 13 Y HA 0.813 5.364 4.550 0.001 0.000 0.348 13 Y C -0.576 175.293 175.900 -0.052 0.000 0.990 13 Y CA -1.757 56.313 58.100 -0.050 0.000 1.033 13 Y CB 1.939 40.372 38.460 -0.045 0.000 1.259 13 Y HN 0.734 nan 8.280 nan 0.000 0.461 14 L N 4.594 125.853 121.223 0.060 0.000 2.433 14 L HA 0.184 4.525 4.340 0.001 0.000 0.275 14 L C -0.007 176.910 176.870 0.077 0.000 1.128 14 L CA 0.421 55.249 54.840 -0.020 0.000 0.875 14 L CB 0.031 42.081 42.059 -0.014 0.000 1.171 14 L HN 0.803 nan 8.230 nan 0.000 0.463 15 D N 4.430 124.778 120.400 -0.086 0.000 2.338 15 D HA -0.053 4.588 4.640 0.001 0.000 0.255 15 D C 1.159 177.456 176.300 -0.004 0.000 1.237 15 D CA -0.050 53.955 54.000 0.010 0.000 0.883 15 D CB 0.915 41.668 40.800 -0.079 0.000 1.087 15 D HN 0.608 nan 8.370 nan 0.000 0.485 16 I N 3.878 124.457 120.570 0.015 0.000 2.676 16 I HA -0.219 3.951 4.170 0.001 0.000 0.259 16 I C 2.178 178.290 176.117 -0.008 0.000 1.194 16 I CA 0.897 62.194 61.300 -0.006 0.000 1.473 16 I CB 0.140 38.136 38.000 -0.006 0.000 1.096 16 I HN 0.411 nan 8.210 nan 0.000 0.443 17 Q N -0.543 119.251 119.800 -0.009 0.000 2.096 17 Q HA -0.099 4.242 4.340 0.001 0.000 0.197 17 Q C 2.290 178.284 176.000 -0.011 0.000 0.964 17 Q CA 2.124 57.923 55.803 -0.007 0.000 0.838 17 Q CB -0.736 27.996 28.738 -0.009 0.000 0.906 17 Q HN 0.633 nan 8.270 nan 0.000 0.444 18 T N -3.879 110.662 114.554 -0.022 0.000 3.033 18 T HA 0.284 4.635 4.350 0.001 0.000 0.248 18 T C 1.475 176.155 174.700 -0.034 0.000 1.040 18 T CA 1.145 63.228 62.100 -0.029 0.000 1.133 18 T CB 0.386 69.230 68.868 -0.041 0.000 0.895 18 T HN 0.400 nan 8.240 nan 0.000 0.465 19 G N 0.705 109.479 108.800 -0.042 0.000 2.176 19 G HA2 -0.189 3.771 3.960 0.001 0.000 0.232 19 G HA3 -0.189 3.771 3.960 0.001 0.000 0.232 19 G C -0.158 174.701 174.900 -0.069 0.000 0.986 19 G CA 0.104 45.175 45.100 -0.048 0.000 0.643 19 G HN 0.736 nan 8.290 nan 0.000 0.522 20 E N 0.211 120.358 120.200 -0.089 0.000 2.313 20 E HA 0.647 4.998 4.350 0.001 0.000 0.272 20 E C 0.653 177.150 176.600 -0.172 0.000 1.038 20 E CA -0.560 55.771 56.400 -0.114 0.000 0.863 20 E CB 0.587 30.220 29.700 -0.112 0.000 1.060 20 E HN 0.316 nan 8.360 nan 0.000 0.402 21 I N 4.614 125.086 120.570 -0.164 0.000 2.371 21 I HA 0.194 4.365 4.170 0.001 0.000 0.290 21 I C -0.320 175.642 176.117 -0.258 0.000 1.028 21 I CA -0.419 60.756 61.300 -0.207 0.000 1.345 21 I CB 0.601 38.522 38.000 -0.132 0.000 1.407 21 I HN 0.291 nan 8.210 nan 0.000 0.501 22 I N 6.382 126.696 120.570 -0.427 0.000 2.382 22 I HA 0.229 4.400 4.170 0.001 0.000 0.286 22 I C -0.003 175.955 176.117 -0.266 0.000 1.002 22 I CA -0.919 60.119 61.300 -0.437 0.000 1.135 22 I CB 1.385 38.895 38.000 -0.816 0.000 1.288 22 I HN 0.459 nan 8.210 nan 0.000 0.448 23 K N 5.186 125.510 120.400 -0.127 0.000 2.294 23 K HA 0.510 4.831 4.320 0.001 0.000 0.288 23 K C -0.390 176.214 176.600 0.006 0.000 1.072 23 K CA 0.146 56.404 56.287 -0.048 0.000 0.960 23 K CB 0.282 32.757 32.500 -0.042 0.000 1.043 23 K HN 0.801 nan 8.250 nan 0.000 0.455 24 A N 3.446 126.308 122.820 0.071 0.000 2.612 24 A HA 0.444 4.765 4.320 0.001 0.000 0.293 24 A C -1.527 176.115 177.584 0.096 0.000 1.075 24 A CA -1.065 51.040 52.037 0.114 0.000 0.680 24 A CB 1.030 20.168 19.000 0.230 0.000 1.279 24 A HN 0.554 nan 8.150 nan 0.000 0.411 25 D N 0.540 120.973 120.400 0.055 0.000 2.277 25 D HA 0.596 5.237 4.640 0.001 0.000 0.250 25 D C -0.663 175.643 176.300 0.010 0.000 1.032 25 D CA 0.039 54.055 54.000 0.026 0.000 0.947 25 D CB 1.457 42.267 40.800 0.016 0.000 1.159 25 D HN 0.407 nan 8.370 nan 0.000 0.460 26 L N 1.564 122.784 121.223 -0.005 0.000 2.343 26 L HA 0.301 4.642 4.340 0.001 0.000 0.278 26 L C -0.742 176.139 176.870 0.017 0.000 0.996 26 L CA -1.008 53.819 54.840 -0.021 0.000 0.831 26 L CB 1.657 43.686 42.059 -0.049 0.000 1.232 26 L HN 0.057 nan 8.230 nan 0.000 0.413 27 L N 5.463 126.697 121.223 0.019 0.000 2.260 27 L HA 0.445 4.786 4.340 0.001 0.000 0.289 27 L C -0.381 176.521 176.870 0.053 0.000 1.057 27 L CA 0.029 54.895 54.840 0.043 0.000 0.811 27 L CB 0.585 42.661 42.059 0.028 0.000 1.184 27 L HN 0.312 nan 8.230 nan 0.000 0.429 28 I N 5.777 126.405 120.570 0.096 0.000 2.321 28 I HA 0.439 4.610 4.170 0.001 0.000 0.291 28 I C 0.042 176.191 176.117 0.053 0.000 0.998 28 I CA -0.303 61.060 61.300 0.105 0.000 1.227 28 I CB 1.002 39.126 38.000 0.206 0.000 1.368 28 I HN 0.672 nan 8.210 nan 0.000 0.466 29 R N 6.064 126.581 120.500 0.028 0.000 2.574 29 R HA 0.396 4.737 4.340 0.001 0.000 0.288 29 R C -0.123 176.176 176.300 -0.001 0.000 1.004 29 R CA -0.276 55.819 56.100 -0.008 0.000 0.895 29 R CB 0.857 31.153 30.300 -0.007 0.000 1.191 29 R HN 0.560 nan 8.270 nan 0.000 0.444 30 N N 2.794 121.481 118.700 -0.020 0.000 2.714 30 N HA -0.199 4.541 4.740 0.001 0.000 0.250 30 N C 0.447 175.965 175.510 0.013 0.000 1.117 30 N CA 1.846 54.890 53.050 -0.009 0.000 0.719 30 N CB -1.013 37.470 38.487 -0.007 0.000 1.081 30 N HN 1.114 nan 8.380 nan 0.000 0.557 31 G N -1.804 107.014 108.800 0.029 0.000 2.176 31 G HA2 -0.346 3.615 3.960 0.001 0.000 0.253 31 G HA3 -0.346 3.615 3.960 0.001 0.000 0.253 31 G C 0.050 174.988 174.900 0.063 0.000 0.979 31 G CA 1.009 46.142 45.100 0.055 0.000 0.641 31 G HN 0.532 nan 8.290 nan 0.000 0.530 32 K N -0.546 119.887 120.400 0.056 0.000 2.340 32 K HA 0.742 5.063 4.320 0.001 0.000 0.244 32 K C 0.230 176.871 176.600 0.067 0.000 0.973 32 K CA -1.001 55.325 56.287 0.065 0.000 0.828 32 K CB 1.736 34.267 32.500 0.053 0.000 1.226 32 K HN 0.126 nan 8.250 nan 0.000 0.437 33 I N 2.657 123.272 120.570 0.074 0.000 2.406 33 I HA 0.014 4.185 4.170 0.001 0.000 0.293 33 I C 0.904 177.044 176.117 0.038 0.000 1.101 33 I CA 0.090 61.417 61.300 0.044 0.000 1.334 33 I CB 0.918 38.924 38.000 0.010 0.000 1.421 33 I HN 0.804 nan 8.210 nan 0.000 0.513 34 A N 6.037 128.874 122.820 0.028 0.000 1.850 34 A HA 0.140 4.461 4.320 0.001 0.000 0.212 34 A C 0.864 178.456 177.584 0.014 0.000 1.208 34 A CA 0.873 52.924 52.037 0.024 0.000 0.609 34 A CB 0.193 19.204 19.000 0.020 0.000 0.860 34 A HN 0.615 nan 8.150 nan 0.000 0.448 35 E N -0.707 119.496 120.200 0.006 0.000 2.248 35 E HA 0.590 4.940 4.350 0.001 0.000 0.267 35 E C -1.689 174.902 176.600 -0.015 0.000 0.877 35 E CA -0.292 56.109 56.400 0.001 0.000 0.759 35 E CB 1.939 31.644 29.700 0.008 0.000 1.182 35 E HN 0.356 nan 8.360 nan 0.000 0.418 36 I N 1.671 122.231 120.570 -0.018 0.000 2.410 36 I HA 0.632 4.803 4.170 0.001 0.000 0.286 36 I C 0.563 176.693 176.117 0.022 0.000 1.009 36 I CA -0.283 61.006 61.300 -0.018 0.000 1.111 36 I CB 1.717 39.682 38.000 -0.059 0.000 1.262 36 I HN 0.666 nan 8.210 nan 0.000 0.443 37 G N 5.010 113.830 108.800 0.034 0.000 2.452 37 G HA2 0.134 4.095 3.960 0.001 0.000 0.224 37 G HA3 0.134 4.095 3.960 0.001 0.000 0.224 37 G C -1.425 173.494 174.900 0.031 0.000 1.208 37 G CA -0.774 44.348 45.100 0.038 0.000 0.946 37 G HN 0.381 nan 8.290 nan 0.000 0.481 38 K N 0.913 121.326 120.400 0.021 0.000 2.184 38 K HA 0.500 4.820 4.320 0.001 0.000 0.259 38 K C -0.559 176.049 176.600 0.013 0.000 1.119 38 K CA -0.284 56.012 56.287 0.015 0.000 0.991 38 K CB -0.308 32.198 32.500 0.010 0.000 1.522 38 K HN 0.286 nan 8.250 nan 0.000 0.405 39 I N 2.448 123.027 120.570 0.014 0.000 2.365 39 I HA 0.125 4.295 4.170 0.001 0.000 0.291 39 I C 0.320 176.444 176.117 0.012 0.000 1.004 39 I CA -0.735 60.573 61.300 0.013 0.000 1.311 39 I CB 1.072 39.081 38.000 0.015 0.000 1.401 39 I HN 0.380 nan 8.210 nan 0.000 0.491 40 N N 3.000 121.706 118.700 0.011 0.000 2.518 40 N HA 0.220 4.960 4.740 0.001 0.000 0.283 40 N C -0.664 174.854 175.510 0.012 0.000 1.119 40 N CA -0.177 52.879 53.050 0.010 0.000 0.983 40 N CB 0.863 39.354 38.487 0.007 0.000 1.139 40 N HN 0.514 nan 8.380 nan 0.000 0.465 41 T N 3.498 118.060 114.554 0.013 0.000 2.840 41 T HA 0.079 4.430 4.350 0.001 0.000 0.276 41 T C 0.978 175.686 174.700 0.014 0.000 0.912 41 T CA 0.134 62.244 62.100 0.017 0.000 1.116 41 T CB 0.134 69.013 68.868 0.018 0.000 0.895 41 T HN 0.409 nan 8.240 nan 0.000 0.570 42 K N 2.381 122.789 120.400 0.013 0.000 2.311 42 K HA 0.089 4.410 4.320 0.001 0.000 0.206 42 K C 1.348 177.953 176.600 0.008 0.000 1.056 42 K CA 0.445 56.737 56.287 0.009 0.000 1.051 42 K CB 0.015 32.518 32.500 0.006 0.000 1.299 42 K HN 0.309 nan 8.250 nan 0.000 0.461 43 D N 0.725 121.128 120.400 0.004 0.000 2.289 43 D HA 0.054 4.695 4.640 0.001 0.000 0.207 43 D C 0.094 176.397 176.300 0.005 0.000 0.966 43 D CA 0.288 54.287 54.000 -0.001 0.000 0.868 43 D CB 0.138 40.931 40.800 -0.012 0.000 0.943 43 D HN 0.289 nan 8.370 nan 0.000 0.514 44 A N 0.284 123.114 122.820 0.017 0.000 2.332 44 A HA 0.477 4.798 4.320 0.001 0.000 0.258 44 A C 0.295 177.923 177.584 0.074 0.000 1.087 44 A CA -0.373 51.684 52.037 0.034 0.000 0.802 44 A CB 0.429 19.458 19.000 0.049 0.000 1.042 44 A HN 0.032 nan 8.150 nan 0.000 0.489 45 T N 1.519 116.158 114.554 0.142 0.000 2.744 45 T HA 0.430 4.781 4.350 0.001 0.000 0.291 45 T C -0.108 174.738 174.700 0.244 0.000 0.957 45 T CA -0.316 61.914 62.100 0.217 0.000 1.002 45 T CB 0.797 69.863 68.868 0.330 0.000 0.919 45 T HN 0.397 nan 8.240 nan 0.000 0.468 46 V N 5.254 125.238 119.914 0.118 0.000 2.455 46 V HA 0.264 4.385 4.120 0.001 0.000 0.273 46 V C 0.348 176.439 176.094 -0.006 0.000 1.045 46 V CA -0.504 61.828 62.300 0.054 0.000 0.976 46 V CB 0.286 32.124 31.823 0.024 0.000 0.993 46 V HN 0.781 nan 8.190 nan 0.000 0.475 47 I N 4.263 124.794 120.570 -0.065 0.000 2.287 47 I HA 0.197 4.368 4.170 0.001 0.000 0.290 47 I C 0.631 176.672 176.117 -0.128 0.000 1.069 47 I CA 0.432 61.650 61.300 -0.137 0.000 1.237 47 I CB 1.237 39.101 38.000 -0.226 0.000 1.418 47 I HN 0.570 nan 8.210 nan 0.000 0.481 48 S N 8.085 123.725 115.700 -0.101 0.000 2.409 48 S HA 0.496 4.967 4.470 0.001 0.000 0.308 48 S C 0.039 174.564 174.600 -0.124 0.000 1.080 48 S CA -0.586 57.557 58.200 -0.094 0.000 1.081 48 S CB -0.243 62.923 63.200 -0.057 0.000 1.009 48 S HN 0.512 nan 8.310 nan 0.000 0.502 49 I N 3.597 124.065 120.570 -0.172 0.000 2.905 49 I HA 0.418 4.589 4.170 0.001 0.000 0.297 49 I C -2.552 173.479 176.117 -0.144 0.000 1.358 49 I CA -2.294 58.890 61.300 -0.192 0.000 0.975 49 I CB 1.355 39.140 38.000 -0.359 0.000 1.857 49 I HN 0.248 nan 8.210 nan 0.000 0.612 50 P HA 0.008 nan 4.420 nan 0.000 0.236 50 P C 0.778 178.042 177.300 -0.059 0.000 1.177 50 P CA 0.833 63.892 63.100 -0.070 0.000 0.773 50 P CB 0.257 31.926 31.700 -0.051 0.000 0.878 51 D N -0.769 119.595 120.400 -0.059 0.000 2.347 51 D HA 0.078 4.719 4.640 0.001 0.000 0.213 51 D C 0.573 176.845 176.300 -0.047 0.000 0.985 51 D CA 0.550 54.524 54.000 -0.044 0.000 0.879 51 D CB 0.393 41.173 40.800 -0.032 0.000 0.919 51 D HN 0.231 nan 8.370 nan 0.000 0.526 52 L N 1.196 122.378 121.223 -0.068 0.000 2.317 52 L HA 0.397 4.738 4.340 0.001 0.000 0.281 52 L C -0.176 176.659 176.870 -0.059 0.000 1.024 52 L CA -0.860 53.941 54.840 -0.064 0.000 0.810 52 L CB 2.151 44.152 42.059 -0.096 0.000 1.240 52 L HN -0.299 nan 8.230 nan 0.000 0.427 53 I N 3.462 124.009 120.570 -0.037 0.000 2.365 53 I HA 0.182 4.353 4.170 0.001 0.000 0.291 53 I C -0.412 175.702 176.117 -0.005 0.000 1.004 53 I CA -0.175 61.110 61.300 -0.025 0.000 1.311 53 I CB 1.102 39.083 38.000 -0.032 0.000 1.401 53 I HN 0.255 nan 8.210 nan 0.000 0.491 54 L N 7.800 129.038 121.223 0.024 0.000 2.264 54 L HA 0.526 4.867 4.340 0.001 0.000 0.289 54 L C -0.092 176.822 176.870 0.073 0.000 1.044 54 L CA -0.233 54.640 54.840 0.055 0.000 0.807 54 L CB 0.730 42.826 42.059 0.062 0.000 1.192 54 L HN 0.437 nan 8.230 nan 0.000 0.425 55 I N 1.463 122.058 120.570 0.041 0.000 2.797 55 I HA 0.744 4.915 4.170 0.001 0.000 0.307 55 I C -2.510 173.612 176.117 0.009 0.000 1.033 55 I CA -2.624 58.683 61.300 0.012 0.000 1.071 55 I CB 1.780 39.748 38.000 -0.054 0.000 1.255 55 I HN 0.338 nan 8.210 nan 0.000 0.445 56 P HA 0.153 nan 4.420 nan 0.000 0.269 56 P C 0.010 177.292 177.300 -0.031 0.000 1.209 56 P CA -0.022 63.076 63.100 -0.003 0.000 0.776 56 P CB 0.399 32.100 31.700 0.002 0.000 0.876 57 G N 2.424 111.218 108.800 -0.010 0.000 2.380 57 G HA2 0.258 4.218 3.960 0.001 0.000 0.242 57 G HA3 0.258 4.218 3.960 0.001 0.000 0.242 57 G C -0.255 174.595 174.900 -0.083 0.000 1.298 57 G CA -0.385 44.691 45.100 -0.041 0.000 0.878 57 G HN 0.374 nan 8.290 nan 0.000 0.542 58 L N 1.267 122.358 121.223 -0.221 0.000 2.456 58 L HA 0.534 4.875 4.340 0.001 0.000 0.257 58 L C 0.711 177.534 176.870 -0.077 0.000 1.162 58 L CA -0.269 54.365 54.840 -0.345 0.000 0.808 58 L CB 1.089 42.609 42.059 -0.898 0.000 1.136 58 L HN 0.342 nan 8.230 nan 0.000 0.466 59 M N 1.164 120.848 119.600 0.140 0.000 2.457 59 M HA 0.345 4.825 4.480 0.001 0.000 0.300 59 M C -1.489 175.214 176.300 0.672 0.000 1.141 59 M CA -0.579 54.974 55.300 0.423 0.000 0.901 59 M CB 2.398 35.093 32.600 0.159 0.000 1.687 59 M HN 0.393 nan 8.290 nan 0.000 0.449 60 D N 0.610 121.396 120.400 0.644 0.000 2.391 60 D HA 0.346 4.987 4.640 0.001 0.000 0.245 60 D C 0.270 176.842 176.300 0.454 0.000 1.069 60 D CA -0.027 54.273 54.000 0.500 0.000 0.831 60 D CB 1.796 42.686 40.800 0.150 0.000 1.204 60 D HN 0.695 nan 8.370 nan 0.000 0.503 61 S N 2.241 118.187 115.700 0.410 0.000 2.535 61 S HA 0.030 4.501 4.470 0.001 0.000 0.214 61 S C 0.542 175.250 174.600 0.181 0.000 0.980 61 S CA 0.062 58.520 58.200 0.431 0.000 0.907 61 S CB 0.004 63.461 63.200 0.429 0.000 0.790 61 S HN 0.565 nan 8.310 nan 0.000 0.510 62 H N 0.983 120.056 119.070 0.004 0.000 2.761 62 H HA 0.581 5.137 4.556 0.001 0.000 0.263 62 H C -0.931 174.302 175.328 -0.159 0.000 1.292 62 H CA -0.595 55.386 56.048 -0.112 0.000 1.540 62 H CB 1.211 30.903 29.762 -0.117 0.000 1.569 62 H HN 0.265 nan 8.280 nan 0.000 0.510 63 V N 1.016 120.790 119.914 -0.234 0.000 3.001 63 V HA 0.538 4.659 4.120 0.001 0.000 0.314 63 V C -0.626 175.210 176.094 -0.430 0.000 1.099 63 V CA -0.853 61.335 62.300 -0.186 0.000 0.989 63 V CB 2.444 34.233 31.823 -0.057 0.000 1.040 63 V HN 0.690 nan 8.190 nan 0.000 0.434 64 H N 3.185 122.280 119.070 0.041 0.000 2.791 64 H HA 0.521 5.078 4.556 0.001 0.000 0.272 64 H C 0.378 175.759 175.328 0.088 0.000 1.188 64 H CA -0.289 55.767 56.048 0.013 0.000 1.436 64 H CB 1.876 31.631 29.762 -0.012 0.000 1.467 64 H HN 0.653 nan 8.280 nan 0.000 0.500 65 I N 1.450 122.017 120.570 -0.005 0.000 2.480 65 I HA -0.097 4.074 4.170 0.001 0.000 0.251 65 I C 1.094 177.155 176.117 -0.093 0.000 1.124 65 I CA 0.659 61.799 61.300 -0.267 0.000 1.444 65 I CB 0.700 38.504 38.000 -0.326 0.000 1.098 65 I HN 0.192 nan 8.210 nan 0.000 0.428 66 V N 1.360 121.263 119.914 -0.018 0.000 2.432 66 V HA 0.776 4.897 4.120 0.001 0.000 0.275 66 V C -0.106 176.000 176.094 0.019 0.000 1.043 66 V CA 0.199 62.506 62.300 0.012 0.000 0.925 66 V CB 0.369 32.190 31.823 -0.005 0.000 0.985 66 V HN 0.338 nan 8.190 nan 0.000 0.466 67 G N 4.233 113.049 108.800 0.027 0.000 2.358 67 G HA2 0.088 4.048 3.960 0.001 0.000 0.303 67 G HA3 0.088 4.048 3.960 0.001 0.000 0.303 67 G C -1.511 173.354 174.900 -0.060 0.000 1.537 67 G CA -0.828 44.258 45.100 -0.024 0.000 0.928 67 G HN 0.992 nan 8.290 nan 0.000 0.656 68 N N 0.544 119.185 118.700 -0.097 0.000 2.401 68 N HA 0.307 5.048 4.740 0.001 0.000 0.255 68 N C 0.017 175.260 175.510 -0.445 0.000 1.110 68 N CA -0.373 52.584 53.050 -0.155 0.000 0.949 68 N CB 1.200 39.672 38.487 -0.024 0.000 1.110 68 N HN 0.413 nan 8.380 nan 0.000 0.490 69 D N 0.815 120.537 120.400 -1.130 0.000 2.363 69 D HA 0.075 4.716 4.640 0.001 0.000 0.214 69 D C -0.317 175.483 176.300 -0.833 0.000 1.093 69 D CA 0.196 53.489 54.000 -1.178 0.000 0.837 69 D CB 0.336 40.127 40.800 -1.682 0.000 0.948 69 D HN 0.322 nan 8.370 nan 0.000 0.507 70 S N 0.906 116.413 115.700 -0.322 0.000 2.548 70 S HA 0.276 4.747 4.470 0.001 0.000 0.277 70 S C 0.394 174.997 174.600 0.006 0.000 1.315 70 S CA -0.098 58.171 58.200 0.114 0.000 1.050 70 S CB 1.521 64.931 63.200 0.351 0.000 0.918 70 S HN -0.031 nan 8.310 nan 0.000 0.497 71 K N 0.886 121.304 120.400 0.031 0.000 2.295 71 K HA 0.839 5.160 4.320 0.001 0.000 0.239 71 K C 0.404 177.017 176.600 0.022 0.000 0.991 71 K CA 0.292 56.581 56.287 0.003 0.000 0.845 71 K CB 1.663 34.159 32.500 -0.008 0.000 1.197 71 K HN 0.843 nan 8.250 nan 0.000 0.441 72 G N 0.629 109.434 108.800 0.007 0.000 2.466 72 G HA2 -0.178 3.783 3.960 0.001 0.000 0.316 72 G HA3 -0.178 3.783 3.960 0.001 0.000 0.316 72 G C 0.079 174.982 174.900 0.006 0.000 1.270 72 G CA -0.034 45.072 45.100 0.010 0.000 0.982 72 G HN 0.539 nan 8.290 nan 0.000 0.506 73 E N 0.510 120.714 120.200 0.007 0.000 2.152 73 E HA -0.014 4.337 4.350 0.001 0.000 0.192 73 E C 2.101 178.706 176.600 0.008 0.000 0.983 73 E CA 1.499 57.901 56.400 0.004 0.000 0.818 73 E CB -0.178 29.524 29.700 0.003 0.000 0.758 73 E HN 0.813 nan 8.360 nan 0.000 0.467 74 E N 1.680 121.890 120.200 0.016 0.000 2.265 74 E HA -0.142 4.208 4.350 0.001 0.000 0.196 74 E C 1.770 178.386 176.600 0.026 0.000 0.996 74 E CA 1.389 57.802 56.400 0.021 0.000 0.832 74 E CB -0.159 29.558 29.700 0.028 0.000 0.756 74 E HN 0.233 nan 8.360 nan 0.000 0.491 75 S N -0.172 115.545 115.700 0.028 0.000 2.575 75 S HA 0.088 4.559 4.470 0.001 0.000 0.215 75 S C 1.705 176.314 174.600 0.015 0.000 0.966 75 S CA -0.249 57.972 58.200 0.035 0.000 0.911 75 S CB -0.086 63.141 63.200 0.045 0.000 0.780 75 S HN 0.222 nan 8.310 nan 0.000 0.514 76 I N 1.724 122.295 120.570 0.002 0.000 2.439 76 I HA 0.157 4.328 4.170 0.001 0.000 0.251 76 I C 1.897 178.001 176.117 -0.023 0.000 1.139 76 I CA 1.157 62.448 61.300 -0.014 0.000 1.438 76 I CB -0.087 37.904 38.000 -0.016 0.000 1.085 76 I HN 0.427 nan 8.210 nan 0.000 0.427 77 A N -0.503 122.309 122.820 -0.013 0.000 2.637 77 A HA 0.251 4.572 4.320 0.001 0.000 0.293 77 A C -0.122 177.459 177.584 -0.005 0.000 1.216 77 A CA -0.467 51.559 52.037 -0.018 0.000 0.956 77 A CB -0.495 18.497 19.000 -0.014 0.000 1.174 77 A HN 0.156 nan 8.150 nan 0.000 0.525 78 D N 1.847 122.250 120.400 0.005 0.000 2.414 78 D HA 0.223 4.863 4.640 0.001 0.000 0.242 78 D C 1.116 177.426 176.300 0.018 0.000 1.129 78 D CA 0.614 54.629 54.000 0.025 0.000 0.885 78 D CB 1.274 42.103 40.800 0.048 0.000 1.198 78 D HN 0.458 nan 8.370 nan 0.000 0.437 79 S N 0.493 116.218 115.700 0.042 0.000 2.617 79 S HA 0.056 4.527 4.470 0.001 0.000 0.259 79 S C 1.400 176.024 174.600 0.040 0.000 1.301 79 S CA 0.103 58.336 58.200 0.054 0.000 0.984 79 S CB 0.866 64.140 63.200 0.124 0.000 0.954 79 S HN 0.402 nan 8.310 nan 0.000 0.572 80 S N -0.418 115.277 115.700 -0.009 0.000 2.481 80 S HA -0.076 4.395 4.470 0.001 0.000 0.231 80 S C 1.489 176.021 174.600 -0.112 0.000 0.996 80 S CA 0.482 58.627 58.200 -0.091 0.000 0.942 80 S CB -0.920 62.180 63.200 -0.167 0.000 0.768 80 S HN 0.811 nan 8.310 nan 0.000 0.520 81 H N 0.261 119.335 119.070 0.007 0.000 2.491 81 H HA 0.098 4.654 4.556 0.001 0.000 0.290 81 H C 1.911 177.257 175.328 0.030 0.000 1.050 81 H CA 1.546 57.601 56.048 0.012 0.000 1.309 81 H CB -0.202 29.561 29.762 0.001 0.000 1.392 81 H HN 0.450 nan 8.280 nan 0.000 0.554 82 M N 0.687 120.378 119.600 0.151 0.000 2.159 82 M HA -0.030 4.451 4.480 0.001 0.000 0.263 82 M C 2.420 178.866 176.300 0.243 0.000 1.063 82 M CA 1.394 56.792 55.300 0.163 0.000 1.110 82 M CB -0.642 32.061 32.600 0.172 0.000 1.374 82 M HN 0.176 nan 8.290 nan 0.000 0.411 83 G N -1.466 107.432 108.800 0.162 0.000 2.442 83 G HA2 -0.215 3.746 3.960 0.001 0.000 0.219 83 G HA3 -0.215 3.746 3.960 0.001 0.000 0.219 83 G C 1.419 176.395 174.900 0.127 0.000 1.141 83 G CA 1.506 46.689 45.100 0.137 0.000 0.763 83 G HN 0.510 nan 8.290 nan 0.000 0.554 84 T N 0.657 115.256 114.554 0.075 0.000 2.857 84 T HA -0.050 4.300 4.350 0.001 0.000 0.266 84 T C 2.564 177.302 174.700 0.064 0.000 1.048 84 T CA 1.001 63.134 62.100 0.055 0.000 1.139 84 T CB -0.158 68.734 68.868 0.039 0.000 0.874 84 T HN 0.075 nan 8.240 nan 0.000 0.455 85 V N -0.017 119.934 119.914 0.061 0.000 2.295 85 V HA -0.184 3.937 4.120 0.001 0.000 0.246 85 V C 2.078 178.144 176.094 -0.046 0.000 1.049 85 V CA 1.487 63.770 62.300 -0.027 0.000 1.024 85 V CB -0.762 31.000 31.823 -0.101 0.000 0.648 85 V HN 0.599 nan 8.190 nan 0.000 0.447 86 W N 0.566 121.863 121.300 -0.006 0.000 2.392 86 W HA -0.025 4.635 4.660 0.001 0.000 0.279 86 W C 2.465 178.963 176.519 -0.036 0.000 1.225 86 W CA 1.076 58.414 57.345 -0.011 0.000 1.233 86 W CB -0.716 28.743 29.460 -0.002 0.000 1.122 86 W HN 0.308 nan 8.180 nan 0.000 0.561 87 G N -0.020 108.883 108.800 0.172 0.000 2.418 87 G HA2 -0.261 3.700 3.960 0.001 0.000 0.217 87 G HA3 -0.261 3.700 3.960 0.001 0.000 0.217 87 G C 1.422 176.327 174.900 0.008 0.000 1.158 87 G CA 1.548 46.680 45.100 0.053 0.000 0.771 87 G HN 0.141 nan 8.290 nan 0.000 0.545 88 V N 0.522 120.442 119.914 0.010 0.000 2.295 88 V HA -0.176 3.944 4.120 0.001 0.000 0.246 88 V C 3.017 179.102 176.094 -0.015 0.000 1.049 88 V CA 1.528 63.820 62.300 -0.013 0.000 1.024 88 V CB -0.520 31.290 31.823 -0.023 0.000 0.648 88 V HN 0.246 nan 8.190 nan 0.000 0.447 89 V N 0.782 120.694 119.914 -0.004 0.000 2.261 89 V HA -0.238 3.883 4.120 0.001 0.000 0.246 89 V C 2.287 178.408 176.094 0.046 0.000 1.047 89 V CA 2.238 64.547 62.300 0.014 0.000 1.015 89 V CB -0.836 30.987 31.823 -0.000 0.000 0.642 89 V HN 0.578 nan 8.190 nan 0.000 0.446 90 N N 0.301 119.033 118.700 0.054 0.000 2.309 90 N HA -0.050 4.691 4.740 0.001 0.000 0.182 90 N C 1.791 177.218 175.510 -0.139 0.000 1.018 90 N CA 1.407 54.430 53.050 -0.044 0.000 0.876 90 N CB -0.331 38.031 38.487 -0.209 0.000 0.972 90 N HN 0.509 nan 8.380 nan 0.000 0.434 91 A N 1.186 123.941 122.820 -0.109 0.000 1.873 91 A HA -0.147 4.174 4.320 0.001 0.000 0.215 91 A C 2.192 179.739 177.584 -0.062 0.000 1.186 91 A CA 1.514 53.492 52.037 -0.099 0.000 0.616 91 A CB -0.571 18.379 19.000 -0.083 0.000 0.823 91 A HN 0.361 nan 8.150 nan 0.000 0.442 92 E N 0.219 120.395 120.200 -0.039 0.000 2.070 92 E HA -0.244 4.106 4.350 0.001 0.000 0.197 92 E C 1.967 178.571 176.600 0.006 0.000 1.004 92 E CA 1.841 58.228 56.400 -0.023 0.000 0.805 92 E CB -0.152 29.546 29.700 -0.002 0.000 0.744 92 E HN 0.580 nan 8.360 nan 0.000 0.451 93 K N -0.524 119.894 120.400 0.030 0.000 2.063 93 K HA -0.126 4.194 4.320 0.001 0.000 0.208 93 K C 2.286 178.936 176.600 0.083 0.000 1.048 93 K CA 1.794 58.122 56.287 0.068 0.000 0.928 93 K CB -0.228 32.331 32.500 0.098 0.000 0.713 93 K HN 0.208 nan 8.250 nan 0.000 0.442 94 T N 1.910 116.495 114.554 0.051 0.000 2.788 94 T HA -0.133 4.217 4.350 0.001 0.000 0.268 94 T C 1.757 176.544 174.700 0.144 0.000 1.044 94 T CA 0.942 63.090 62.100 0.080 0.000 1.139 94 T CB -0.158 68.708 68.868 -0.003 0.000 0.867 94 T HN 0.081 nan 8.240 nan 0.000 0.454 95 L N 0.890 122.145 121.223 0.054 0.000 2.027 95 L HA 0.063 4.404 4.340 0.001 0.000 0.206 95 L C 2.068 178.962 176.870 0.039 0.000 1.074 95 L CA 1.638 56.484 54.840 0.010 0.000 0.745 95 L CB -0.573 41.401 42.059 -0.141 0.000 0.898 95 L HN 0.132 nan 8.230 nan 0.000 0.433 96 M N -0.682 118.948 119.600 0.049 0.000 2.549 96 M HA 0.005 4.486 4.480 0.001 0.000 0.260 96 M C 2.006 178.370 176.300 0.107 0.000 1.076 96 M CA 1.164 56.505 55.300 0.068 0.000 1.090 96 M CB -1.647 30.994 32.600 0.068 0.000 1.418 96 M HN 0.431 nan 8.290 nan 0.000 0.486 97 A N -0.451 122.470 122.820 0.168 0.000 2.251 97 A HA 0.445 4.766 4.320 0.001 0.000 0.209 97 A C 1.603 179.331 177.584 0.240 0.000 1.187 97 A CA 0.786 52.971 52.037 0.247 0.000 0.823 97 A CB -0.545 18.664 19.000 0.348 0.000 0.846 97 A HN 0.608 nan 8.150 nan 0.000 0.486 98 G N -1.754 107.132 108.800 0.144 0.000 2.142 98 G HA2 -0.219 3.741 3.960 0.001 0.000 0.225 98 G HA3 -0.219 3.741 3.960 0.001 0.000 0.225 98 G C -0.222 174.598 174.900 -0.132 0.000 1.015 98 G CA -0.070 45.025 45.100 -0.008 0.000 0.716 98 G HN 0.322 nan 8.290 nan 0.000 0.508 99 F N 1.392 121.376 119.950 0.056 0.000 2.361 99 F HA 0.499 5.027 4.527 0.001 0.000 0.364 99 F C 1.604 177.429 175.800 0.041 0.000 1.117 99 F CA 0.218 58.261 58.000 0.071 0.000 1.071 99 F CB 1.853 40.916 39.000 0.106 0.000 1.188 99 F HN 0.117 nan 8.300 nan 0.000 0.464 100 T N -2.438 112.210 114.554 0.156 0.000 3.023 100 T HA 0.139 4.490 4.350 0.001 0.000 0.249 100 T C 0.563 175.335 174.700 0.120 0.000 1.050 100 T CA 0.177 62.331 62.100 0.090 0.000 1.088 100 T CB 0.160 69.059 68.868 0.052 0.000 0.946 100 T HN 0.365 nan 8.240 nan 0.000 0.480 101 T N 2.843 117.516 114.554 0.197 0.000 2.840 101 T HA 0.674 5.025 4.350 0.001 0.000 0.287 101 T C -0.594 174.322 174.700 0.359 0.000 0.991 101 T CA -0.700 61.548 62.100 0.247 0.000 0.964 101 T CB 1.949 70.998 68.868 0.302 0.000 0.954 101 T HN 0.429 nan 8.240 nan 0.000 0.438 102 V N 1.305 121.343 119.914 0.207 0.000 2.960 102 V HA 0.762 4.883 4.120 0.001 0.000 0.315 102 V C -0.466 175.553 176.094 -0.125 0.000 1.087 102 V CA -1.478 60.916 62.300 0.157 0.000 0.982 102 V CB 2.108 33.978 31.823 0.079 0.000 1.039 102 V HN 0.823 nan 8.190 nan 0.000 0.437 103 R N 2.358 122.741 120.500 -0.195 0.000 2.272 103 R HA 0.419 4.759 4.340 0.001 0.000 0.323 103 R C -0.514 175.626 176.300 -0.267 0.000 1.002 103 R CA -0.277 55.585 56.100 -0.397 0.000 0.900 103 R CB 0.511 30.464 30.300 -0.579 0.000 1.151 103 R HN 0.976 nan 8.270 nan 0.000 0.507 104 N N 2.143 120.698 118.700 -0.242 0.000 2.430 104 N HA 0.056 4.797 4.740 0.001 0.000 0.265 104 N C -0.060 175.292 175.510 -0.264 0.000 1.100 104 N CA -0.089 52.816 53.050 -0.243 0.000 0.961 104 N CB 1.476 39.869 38.487 -0.155 0.000 1.075 104 N HN 0.292 nan 8.380 nan 0.000 0.478 105 V N 2.189 121.854 119.914 -0.416 0.000 3.253 105 V HA 0.535 4.656 4.120 0.001 0.000 0.320 105 V C 0.088 176.093 176.094 -0.148 0.000 1.442 105 V CA 0.301 62.363 62.300 -0.396 0.000 1.097 105 V CB -0.188 31.236 31.823 -0.666 0.000 1.008 105 V HN 0.819 nan 8.190 nan 0.000 0.463 106 G N 0.230 109.044 108.800 0.023 0.000 1.959 106 G HA2 0.640 4.601 3.960 0.001 0.000 0.289 106 G HA3 0.640 4.601 3.960 0.001 0.000 0.289 106 G C -1.003 173.978 174.900 0.136 0.000 1.705 106 G CA 0.324 45.512 45.100 0.147 0.000 0.913 106 G HN 0.725 nan 8.290 nan 0.000 0.686 107 A N 0.634 123.454 122.820 0.001 0.000 2.602 107 A HA 1.090 5.411 4.320 0.001 0.000 0.290 107 A C -0.090 177.418 177.584 -0.127 0.000 1.114 107 A CA 0.026 52.035 52.037 -0.047 0.000 0.683 107 A CB 1.296 20.276 19.000 -0.033 0.000 1.281 107 A HN 2.473 nan 8.150 nan 0.000 0.416 108 A N 0.117 122.854 122.820 -0.139 0.000 2.311 108 A HA 0.695 5.016 4.320 0.001 0.000 0.334 108 A C 0.452 177.909 177.584 -0.212 0.000 1.139 108 A CA -0.063 51.862 52.037 -0.186 0.000 0.830 108 A CB 0.142 19.058 19.000 -0.141 0.000 1.234 108 A HN 1.516 nan 8.150 nan 0.000 0.483 109 N N -0.817 117.728 118.700 -0.258 0.000 2.778 109 N HA -0.261 4.480 4.740 0.001 0.000 0.249 109 N C -0.594 174.877 175.510 -0.065 0.000 1.069 109 N CA 1.658 54.607 53.050 -0.169 0.000 0.831 109 N CB -1.840 36.568 38.487 -0.131 0.000 1.142 109 N HN 0.958 nan 8.380 nan 0.000 0.573 110 Y N -2.793 117.470 120.300 -0.063 0.000 3.721 110 Y HA -0.313 4.238 4.550 0.001 0.000 0.218 110 Y C 1.588 177.459 175.900 -0.048 0.000 1.188 110 Y CA 0.807 58.880 58.100 -0.044 0.000 1.607 110 Y CB -2.102 36.333 38.460 -0.041 0.000 1.496 110 Y HN 0.440 nan 8.280 nan 0.000 0.626 111 A N 0.204 123.028 122.820 0.007 0.000 2.014 111 A HA -0.177 4.144 4.320 0.001 0.000 0.218 111 A C 2.054 179.640 177.584 0.004 0.000 1.163 111 A CA 1.496 53.526 52.037 -0.012 0.000 0.652 111 A CB -0.304 18.658 19.000 -0.063 0.000 0.808 111 A HN 0.600 nan 8.150 nan 0.000 0.449 112 D N 0.397 120.800 120.400 0.004 0.000 2.144 112 D HA -0.153 4.488 4.640 0.001 0.000 0.200 112 D C 1.848 178.160 176.300 0.020 0.000 0.978 112 D CA 1.630 55.631 54.000 0.001 0.000 0.833 112 D CB -1.218 39.575 40.800 -0.011 0.000 0.961 112 D HN 0.481 nan 8.370 nan 0.000 0.470 113 V N 0.002 119.955 119.914 0.064 0.000 2.548 113 V HA -0.159 3.962 4.120 0.001 0.000 0.249 113 V C 2.139 178.257 176.094 0.039 0.000 1.055 113 V CA 1.985 64.322 62.300 0.062 0.000 1.065 113 V CB -0.444 31.439 31.823 0.101 0.000 0.681 113 V HN 0.127 nan 8.190 nan 0.000 0.462 114 S N 0.521 116.245 115.700 0.041 0.000 2.351 114 S HA -0.169 4.302 4.470 0.001 0.000 0.220 114 S C 1.927 176.536 174.600 0.015 0.000 1.035 114 S CA 1.892 60.109 58.200 0.027 0.000 1.031 114 S CB -0.464 62.753 63.200 0.029 0.000 0.928 114 S HN 0.563 nan 8.310 nan 0.000 0.433 115 V N 2.286 122.204 119.914 0.007 0.000 2.332 115 V HA -0.214 3.906 4.120 0.001 0.000 0.248 115 V C 2.509 178.597 176.094 -0.011 0.000 1.055 115 V CA 2.054 64.351 62.300 -0.005 0.000 1.038 115 V CB -0.757 31.056 31.823 -0.015 0.000 0.651 115 V HN 0.412 nan 8.190 nan 0.000 0.450 116 R N 0.245 120.738 120.500 -0.010 0.000 2.094 116 R HA -0.227 4.113 4.340 0.001 0.000 0.239 116 R C 2.002 178.299 176.300 -0.006 0.000 1.137 116 R CA 2.416 58.507 56.100 -0.014 0.000 0.943 116 R CB -0.438 29.855 30.300 -0.013 0.000 0.850 116 R HN 0.495 nan 8.270 nan 0.000 0.433 117 D N 0.011 120.413 120.400 0.003 0.000 2.183 117 D HA -0.043 4.598 4.640 0.001 0.000 0.203 117 D C 1.700 178.004 176.300 0.007 0.000 0.969 117 D CA 1.227 55.230 54.000 0.006 0.000 0.842 117 D CB -0.157 40.649 40.800 0.010 0.000 0.957 117 D HN 0.408 nan 8.370 nan 0.000 0.484 118 A N 0.801 123.625 122.820 0.006 0.000 1.902 118 A HA -0.132 4.189 4.320 0.001 0.000 0.217 118 A C 2.323 179.911 177.584 0.007 0.000 1.181 118 A CA 0.831 52.873 52.037 0.008 0.000 0.623 118 A CB -0.689 18.315 19.000 0.006 0.000 0.818 118 A HN 0.178 nan 8.150 nan 0.000 0.443 119 I N -0.630 119.939 120.570 -0.002 0.000 2.163 119 I HA -0.257 3.913 4.170 0.001 0.000 0.243 119 I C 2.632 178.754 176.117 0.008 0.000 1.085 119 I CA 1.680 62.976 61.300 -0.007 0.000 1.347 119 I CB -0.367 37.616 38.000 -0.028 0.000 1.044 119 I HN 0.407 nan 8.210 nan 0.000 0.408 120 E N 1.292 121.496 120.200 0.007 0.000 2.118 120 E HA -0.216 4.134 4.350 0.001 0.000 0.195 120 E C 2.206 178.819 176.600 0.022 0.000 0.992 120 E CA 1.297 57.706 56.400 0.015 0.000 0.804 120 E CB 0.053 29.759 29.700 0.009 0.000 0.741 120 E HN 0.461 nan 8.360 nan 0.000 0.458 121 R N -1.229 119.283 120.500 0.019 0.000 2.275 121 R HA 0.037 4.377 4.340 0.001 0.000 0.199 121 R C 1.292 177.609 176.300 0.030 0.000 0.989 121 R CA 0.560 56.672 56.100 0.021 0.000 1.016 121 R CB 0.235 30.544 30.300 0.016 0.000 0.918 121 R HN 0.233 nan 8.270 nan 0.000 0.473 122 G N 0.436 109.258 108.800 0.037 0.000 2.160 122 G HA2 -0.238 3.723 3.960 0.001 0.000 0.244 122 G HA3 -0.238 3.723 3.960 0.001 0.000 0.244 122 G C 0.658 175.585 174.900 0.045 0.000 1.022 122 G CA 0.255 45.388 45.100 0.055 0.000 0.741 122 G HN 0.183 nan 8.290 nan 0.000 0.508 123 V N 0.034 119.967 119.914 0.030 0.000 2.346 123 V HA 0.186 4.306 4.120 0.001 0.000 0.244 123 V C 1.667 177.776 176.094 0.025 0.000 1.037 123 V CA 2.137 64.451 62.300 0.024 0.000 1.029 123 V CB -0.432 31.401 31.823 0.015 0.000 0.663 123 V HN 0.827 nan 8.190 nan 0.000 0.454 124 I N -2.920 117.663 120.570 0.021 0.000 3.002 124 I HA 0.598 4.769 4.170 0.001 0.000 0.310 124 I C -0.878 175.248 176.117 0.014 0.000 1.087 124 I CA -1.043 60.267 61.300 0.016 0.000 1.017 124 I CB 1.808 39.807 38.000 -0.001 0.000 1.226 124 I HN -0.124 nan 8.210 nan 0.000 0.443 125 N N 1.885 120.588 118.700 0.006 0.000 2.518 125 N HA 0.752 5.493 4.740 0.001 0.000 0.283 125 N C -0.101 175.337 175.510 -0.120 0.000 1.119 125 N CA -0.107 52.904 53.050 -0.066 0.000 0.983 125 N CB 1.655 40.120 38.487 -0.036 0.000 1.139 125 N HN 1.054 nan 8.380 nan 0.000 0.465 126 G N 0.711 109.393 108.800 -0.196 0.000 2.340 126 G HA2 0.317 4.278 3.960 0.001 0.000 0.299 126 G HA3 0.317 4.278 3.960 0.001 0.000 0.299 126 G C -3.265 171.539 174.900 -0.160 0.000 1.291 126 G CA -0.658 44.348 45.100 -0.158 0.000 0.841 126 G HN 0.310 nan 8.290 nan 0.000 0.500 127 P HA 0.297 nan 4.420 nan 0.000 0.274 127 P C -0.050 177.235 177.300 -0.025 0.000 1.237 127 P CA 0.097 63.179 63.100 -0.030 0.000 0.793 127 P CB 0.606 32.328 31.700 0.036 0.000 0.977 128 T N 2.770 117.328 114.554 0.005 0.000 2.784 128 T HA 0.195 4.546 4.350 0.001 0.000 0.291 128 T C 0.570 175.267 174.700 -0.004 0.000 0.942 128 T CA 0.400 62.505 62.100 0.007 0.000 1.161 128 T CB -0.681 68.207 68.868 0.032 0.000 0.885 128 T HN 0.248 nan 8.240 nan 0.000 0.534 129 M N 4.200 123.779 119.600 -0.036 0.000 2.209 129 M HA 0.399 4.880 4.480 0.001 0.000 0.355 129 M C -0.372 175.867 176.300 -0.102 0.000 1.171 129 M CA -0.505 54.752 55.300 -0.073 0.000 1.069 129 M CB 1.071 33.630 32.600 -0.070 0.000 1.622 129 M HN 0.305 nan 8.290 nan 0.000 0.459 130 L N 4.529 125.641 121.223 -0.185 0.000 2.282 130 L HA 0.634 4.974 4.340 0.001 0.000 0.288 130 L C -0.367 176.398 176.870 -0.175 0.000 1.033 130 L CA -1.020 53.700 54.840 -0.200 0.000 0.807 130 L CB 0.972 42.827 42.059 -0.339 0.000 1.209 130 L HN 0.496 nan 8.230 nan 0.000 0.423 131 V N -0.273 119.580 119.914 -0.102 0.000 2.628 131 V HA 0.510 4.631 4.120 0.001 0.000 0.306 131 V C 0.631 176.704 176.094 -0.035 0.000 1.045 131 V CA -0.142 62.117 62.300 -0.069 0.000 0.905 131 V CB 1.744 33.552 31.823 -0.026 0.000 0.997 131 V HN 0.827 nan 8.190 nan 0.000 0.436 132 S N 2.233 117.912 115.700 -0.035 0.000 2.486 132 S HA 0.487 4.958 4.470 0.001 0.000 0.220 132 S C 1.276 175.901 174.600 0.042 0.000 1.011 132 S CA 0.639 58.837 58.200 -0.004 0.000 0.921 132 S CB -0.441 62.742 63.200 -0.028 0.000 0.785 132 S HN 2.605 nan 8.310 nan 0.000 0.517 133 G N 1.867 110.685 108.800 0.031 0.000 2.645 133 G HA2 -0.160 3.801 3.960 0.001 0.000 0.239 133 G HA3 -0.160 3.801 3.960 0.001 0.000 0.239 133 G C -3.101 171.735 174.900 -0.107 0.000 1.331 133 G CA -0.594 44.486 45.100 -0.034 0.000 0.890 133 G HN 0.451 nan 8.290 nan 0.000 0.572 134 P HA 0.434 nan 4.420 nan 0.000 0.264 134 P C 0.265 177.554 177.300 -0.019 0.000 1.193 134 P CA 0.899 63.920 63.100 -0.132 0.000 0.763 134 P CB 0.630 32.226 31.700 -0.174 0.000 0.810 135 A N 5.073 127.898 122.820 0.008 0.000 2.440 135 A HA 0.227 4.548 4.320 0.001 0.000 0.251 135 A C 0.179 177.834 177.584 0.119 0.000 1.089 135 A CA -0.288 51.796 52.037 0.077 0.000 0.779 135 A CB -0.302 18.745 19.000 0.078 0.000 1.022 135 A HN 0.501 nan 8.150 nan 0.000 0.492 136 L N 2.832 124.181 121.223 0.210 0.000 2.360 136 L HA 0.488 4.829 4.340 0.001 0.000 0.276 136 L C 0.847 177.965 176.870 0.414 0.000 1.121 136 L CA 0.282 55.285 54.840 0.272 0.000 0.845 136 L CB 0.503 42.708 42.059 0.243 0.000 1.143 136 L HN 0.875 nan 8.230 nan 0.000 0.452 137 G N 3.232 112.204 108.800 0.287 0.000 2.694 137 G HA2 0.621 4.582 3.960 0.001 0.000 0.290 137 G HA3 0.621 4.582 3.960 0.001 0.000 0.290 137 G C -0.747 174.044 174.900 -0.183 0.000 1.386 137 G CA -0.788 44.362 45.100 0.083 0.000 0.872 137 G HN 0.607 nan 8.290 nan 0.000 0.475 138 I N -1.709 118.544 120.570 -0.528 0.000 2.945 138 I HA 0.510 4.680 4.170 0.001 0.000 0.292 138 I C 0.394 176.401 176.117 -0.184 0.000 1.093 138 I CA -0.527 60.529 61.300 -0.407 0.000 1.336 138 I CB 0.789 38.500 38.000 -0.481 0.000 1.435 138 I HN 0.307 nan 8.210 nan 0.000 0.593 139 T N 4.227 118.708 114.554 -0.123 0.000 2.822 139 T HA 0.277 4.628 4.350 0.001 0.000 0.288 139 T C 1.068 175.724 174.700 -0.074 0.000 0.991 139 T CA 1.154 63.205 62.100 -0.080 0.000 1.176 139 T CB 0.001 68.837 68.868 -0.053 0.000 0.951 139 T HN 1.255 nan 8.240 nan 0.000 0.526 140 G N 2.827 111.590 108.800 -0.062 0.000 2.143 140 G HA2 -0.163 3.798 3.960 0.001 0.000 0.248 140 G HA3 -0.163 3.798 3.960 0.001 0.000 0.248 140 G C 0.531 175.405 174.900 -0.044 0.000 0.991 140 G CA -0.104 44.967 45.100 -0.048 0.000 0.689 140 G HN 1.121 nan 8.290 nan 0.000 0.522 141 G N -1.524 107.240 108.800 -0.061 0.000 2.553 141 G HA2 0.440 4.401 3.960 0.001 0.000 0.278 141 G HA3 0.440 4.401 3.960 0.001 0.000 0.278 141 G C 0.662 175.573 174.900 0.018 0.000 1.349 141 G CA 0.594 45.675 45.100 -0.032 0.000 1.037 141 G HN 0.661 nan 8.290 nan 0.000 0.508 142 H N -1.388 117.672 119.070 -0.015 0.000 2.389 142 H HA -0.130 4.426 4.556 0.001 0.000 0.299 142 H C 2.055 177.344 175.328 -0.066 0.000 1.081 142 H CA 1.922 57.950 56.048 -0.034 0.000 1.345 142 H CB -0.301 29.441 29.762 -0.034 0.000 1.393 142 H HN 0.381 nan 8.280 nan 0.000 0.520 143 c N 0.598 119.105 118.600 -0.155 0.000 2.435 143 c HA 0.331 4.901 4.570 0.001 0.000 0.326 143 c C 0.261 174.290 174.090 -0.103 0.000 1.328 143 c CA -1.111 55.111 56.329 -0.179 0.000 1.741 143 c CB -1.458 41.016 42.510 -0.060 0.000 1.998 143 c HN 0.364 nan 8.230 nan 0.000 0.585 144 D N 0.172 120.515 120.400 -0.094 0.000 2.268 144 D HA 0.217 4.858 4.640 0.001 0.000 0.249 144 D C -0.623 175.666 176.300 -0.018 0.000 1.008 144 D CA -0.165 53.795 54.000 -0.066 0.000 0.939 144 D CB 0.717 41.476 40.800 -0.068 0.000 1.170 144 D HN 0.461 nan 8.370 nan 0.000 0.468 145 H N 2.046 121.071 119.070 -0.076 0.000 2.820 145 H HA 0.321 4.878 4.556 0.001 0.000 0.278 145 H C -0.350 174.992 175.328 0.024 0.000 1.142 145 H CA -0.234 55.817 56.048 0.005 0.000 1.346 145 H CB 0.023 29.893 29.762 0.179 0.000 1.438 145 H HN 0.114 nan 8.280 nan 0.000 0.473 146 N N 4.886 123.438 118.700 -0.246 0.000 2.451 146 N HA 0.076 4.817 4.740 0.001 0.000 0.264 146 N C -0.134 175.223 175.510 -0.255 0.000 1.167 146 N CA 0.118 53.059 53.050 -0.181 0.000 0.898 146 N CB 0.366 38.787 38.487 -0.110 0.000 1.176 146 N HN 0.558 nan 8.380 nan 0.000 0.507 147 L N -0.521 120.427 121.223 -0.457 0.000 3.016 147 L HA 0.386 4.727 4.340 0.001 0.000 0.267 147 L C -0.183 176.543 176.870 -0.240 0.000 1.182 147 L CA 0.316 54.915 54.840 -0.402 0.000 0.997 147 L CB 0.526 42.215 42.059 -0.617 0.000 1.354 147 L HN 0.066 nan 8.230 nan 0.000 0.569 148 L N -0.054 121.077 121.223 -0.154 0.000 2.346 148 L HA 0.521 4.861 4.340 0.001 0.000 0.274 148 L C -1.899 174.991 176.870 0.033 0.000 1.007 148 L CA -1.953 52.820 54.840 -0.112 0.000 0.818 148 L CB 1.393 43.350 42.059 -0.169 0.000 1.284 148 L HN -0.138 nan 8.230 nan 0.000 0.424 149 P HA -0.020 nan 4.420 nan 0.000 0.266 149 P C -2.057 175.380 177.300 0.228 0.000 1.180 149 P CA -0.675 62.543 63.100 0.197 0.000 0.765 149 P CB -0.044 31.841 31.700 0.307 0.000 0.806 150 P HA -0.203 nan 4.420 nan 0.000 0.218 150 P C 0.952 178.312 177.300 0.100 0.000 1.146 150 P CA 1.473 64.632 63.100 0.098 0.000 0.820 150 P CB 0.097 31.829 31.700 0.054 0.000 0.778 151 E N -2.171 118.078 120.200 0.082 0.000 2.216 151 E HA -0.048 4.302 4.350 0.001 0.000 0.192 151 E C 1.480 178.022 176.600 -0.096 0.000 0.988 151 E CA 0.671 57.047 56.400 -0.041 0.000 0.834 151 E CB -0.714 28.904 29.700 -0.136 0.000 0.772 151 E HN 0.294 nan 8.360 nan 0.000 0.479 152 F N 0.627 120.603 119.950 0.042 0.000 2.325 152 F HA -0.009 4.519 4.527 0.001 0.000 0.299 152 F C 0.874 176.733 175.800 0.098 0.000 1.090 152 F CA 0.875 58.914 58.000 0.064 0.000 1.392 152 F CB -0.436 38.605 39.000 0.068 0.000 1.053 152 F HN -0.041 nan 8.300 nan 0.000 0.521 153 N N -0.972 117.878 118.700 0.250 0.000 2.721 153 N HA -0.323 4.418 4.740 0.001 0.000 0.249 153 N C -0.565 175.067 175.510 0.203 0.000 1.072 153 N CA -0.082 53.070 53.050 0.170 0.000 0.710 153 N CB -1.182 37.364 38.487 0.099 0.000 0.993 153 N HN 0.340 nan 8.380 nan 0.000 0.547 154 Y N 0.837 121.214 120.300 0.128 0.000 2.404 154 Y HA 0.403 4.954 4.550 0.002 0.000 0.344 154 Y C -0.261 175.680 175.900 0.069 0.000 0.995 154 Y CA -0.313 57.847 58.100 0.100 0.000 1.201 154 Y CB 0.638 39.162 38.460 0.106 0.000 1.151 154 Y HN 0.013 nan 8.280 nan 0.000 0.517 155 S N 4.141 119.561 115.700 -0.466 0.000 2.509 155 S HA 0.439 4.909 4.470 0.001 0.000 0.297 155 S C -0.338 173.768 174.600 -0.823 0.000 1.118 155 S CA -0.836 57.072 58.200 -0.486 0.000 1.074 155 S CB 1.077 64.145 63.200 -0.220 0.000 1.038 155 S HN 0.813 nan 8.310 nan 0.000 0.498 156 S N 1.489 116.845 115.700 -0.573 0.000 2.626 156 S HA 0.232 4.703 4.470 0.001 0.000 0.257 156 S C 1.001 175.466 174.600 -0.224 0.000 1.288 156 S CA -0.447 57.510 58.200 -0.406 0.000 0.980 156 S CB 0.307 63.404 63.200 -0.172 0.000 0.975 156 S HN 0.795 nan 8.310 nan 0.000 0.577 157 E N 0.580 120.696 120.200 -0.140 0.000 2.110 157 E HA -0.027 4.323 4.350 0.001 0.000 0.193 157 E C 1.453 178.019 176.600 -0.057 0.000 0.988 157 E CA 1.029 57.373 56.400 -0.094 0.000 0.804 157 E CB -0.615 29.018 29.700 -0.112 0.000 0.745 157 E HN 0.871 nan 8.360 nan 0.000 0.458 158 G N 0.324 109.095 108.800 -0.047 0.000 3.820 158 G HA2 0.206 4.166 3.960 0.001 0.000 0.293 158 G HA3 0.206 4.166 3.960 0.001 0.000 0.293 158 G C -0.290 174.629 174.900 0.031 0.000 1.152 158 G CA -0.350 44.755 45.100 0.008 0.000 0.921 158 G HN -0.030 nan 8.290 nan 0.000 0.544 159 V N 1.783 121.691 119.914 -0.010 0.000 2.427 159 V HA 0.376 4.497 4.120 0.001 0.000 0.268 159 V C 0.286 176.398 176.094 0.030 0.000 1.046 159 V CA -0.335 61.960 62.300 -0.009 0.000 0.970 159 V CB 0.773 32.556 31.823 -0.067 0.000 1.001 159 V HN 0.283 nan 8.190 nan 0.000 0.476 160 V N 1.649 121.610 119.914 0.078 0.000 2.876 160 V HA 0.708 4.829 4.120 0.001 0.000 0.312 160 V C -0.464 175.707 176.094 0.127 0.000 1.085 160 V CA -0.682 61.685 62.300 0.112 0.000 0.945 160 V CB 2.563 34.474 31.823 0.147 0.000 1.017 160 V HN 0.687 nan 8.190 nan 0.000 0.428 161 D N 1.873 122.333 120.400 0.099 0.000 2.712 161 D HA 0.261 4.902 4.640 0.001 0.000 0.300 161 D C 0.115 176.467 176.300 0.086 0.000 1.521 161 D CA 0.540 54.587 54.000 0.079 0.000 0.790 161 D CB 1.370 42.187 40.800 0.028 0.000 1.155 161 D HN 0.872 nan 8.370 nan 0.000 0.456 162 S N -0.512 115.245 115.700 0.096 0.000 2.570 162 S HA 0.474 4.945 4.470 0.001 0.000 0.270 162 S C -2.534 172.074 174.600 0.013 0.000 1.149 162 S CA -1.011 57.234 58.200 0.075 0.000 0.837 162 S CB 2.779 66.046 63.200 0.111 0.000 1.124 162 S HN -0.341 nan 8.310 nan 0.000 0.465 163 P HA 0.003 nan 4.420 nan 0.000 0.216 163 P C 0.597 177.686 177.300 -0.352 0.000 1.150 163 P CA 1.306 64.229 63.100 -0.295 0.000 0.837 163 P CB -0.092 31.343 31.700 -0.442 0.000 0.786 164 W N 0.003 121.294 121.300 -0.015 0.000 2.518 164 W HA 0.027 4.686 4.660 -0.001 0.000 0.273 164 W C 2.335 178.854 176.519 -0.001 0.000 1.247 164 W CA 0.451 57.790 57.345 -0.010 0.000 1.288 164 W CB -0.622 28.835 29.460 -0.004 0.000 1.107 164 W HN 0.030 nan 8.180 nan 0.000 0.586 165 E N 0.349 120.658 120.200 0.182 0.000 2.072 165 E HA -0.177 4.174 4.350 0.001 0.000 0.191 165 E C 2.342 178.985 176.600 0.071 0.000 0.985 165 E CA 1.297 57.769 56.400 0.119 0.000 0.801 165 E CB -0.302 29.459 29.700 0.101 0.000 0.750 165 E HN 0.228 nan 8.360 nan 0.000 0.452 166 A N 1.154 123.983 122.820 0.014 0.000 1.873 166 A HA -0.174 4.147 4.320 0.001 0.000 0.215 166 A C 2.009 179.553 177.584 -0.067 0.000 1.186 166 A CA 1.214 53.220 52.037 -0.052 0.000 0.616 166 A CB -0.346 18.547 19.000 -0.179 0.000 0.823 166 A HN 0.007 nan 8.150 nan 0.000 0.442 167 R N 0.054 120.500 120.500 -0.090 0.000 2.196 167 R HA -0.228 4.112 4.340 0.001 0.000 0.244 167 R C 2.222 178.555 176.300 0.056 0.000 1.121 167 R CA 2.420 58.504 56.100 -0.027 0.000 0.930 167 R CB -0.572 29.742 30.300 0.022 0.000 0.890 167 R HN 0.624 nan 8.270 nan 0.000 0.435 168 K N -0.940 119.515 120.400 0.093 0.000 2.097 168 K HA -0.155 4.166 4.320 0.001 0.000 0.206 168 K C 1.943 178.590 176.600 0.078 0.000 1.049 168 K CA 1.660 58.004 56.287 0.096 0.000 0.933 168 K CB -0.097 32.468 32.500 0.108 0.000 0.717 168 K HN 0.051 nan 8.250 nan 0.000 0.442 169 M N 0.387 120.031 119.600 0.074 0.000 2.200 169 M HA -0.088 4.392 4.480 0.001 0.000 0.265 169 M C 1.648 178.001 176.300 0.089 0.000 1.066 169 M CA 1.184 56.537 55.300 0.088 0.000 1.127 169 M CB 0.020 32.670 32.600 0.083 0.000 1.379 169 M HN -0.061 nan 8.290 nan 0.000 0.420 170 V N 0.409 120.361 119.914 0.063 0.000 2.255 170 V HA -0.322 3.798 4.120 0.001 0.000 0.247 170 V C 2.331 178.458 176.094 0.054 0.000 1.051 170 V CA 2.191 64.531 62.300 0.066 0.000 1.018 170 V CB -0.714 31.141 31.823 0.053 0.000 0.641 170 V HN 0.467 nan 8.190 nan 0.000 0.445 171 R N -0.134 120.394 120.500 0.046 0.000 2.127 171 R HA -0.181 4.160 4.340 0.001 0.000 0.238 171 R C 2.425 178.678 176.300 -0.079 0.000 1.134 171 R CA 1.484 57.568 56.100 -0.027 0.000 0.975 171 R CB -0.345 29.966 30.300 0.019 0.000 0.865 171 R HN 0.457 nan 8.270 nan 0.000 0.447 172 K N 0.676 121.072 120.400 -0.008 0.000 2.031 172 K HA -0.108 4.213 4.320 0.001 0.000 0.205 172 K C 1.640 178.271 176.600 0.051 0.000 1.049 172 K CA 1.292 57.578 56.287 -0.002 0.000 0.939 172 K CB 0.023 32.607 32.500 0.140 0.000 0.717 172 K HN 0.051 nan 8.250 nan 0.000 0.438 173 N N 1.147 119.962 118.700 0.192 0.000 2.037 173 N HA -0.228 4.512 4.740 0.001 0.000 0.196 173 N C 1.780 177.336 175.510 0.078 0.000 1.034 173 N CA 1.227 54.444 53.050 0.278 0.000 0.861 173 N CB -0.373 38.247 38.487 0.222 0.000 1.039 173 N HN 0.212 nan 8.380 nan 0.000 0.427 174 R N 1.270 121.752 120.500 -0.029 0.000 2.091 174 R HA -0.118 4.223 4.340 0.001 0.000 0.238 174 R C 2.029 178.207 176.300 -0.203 0.000 1.136 174 R CA 1.453 57.480 56.100 -0.121 0.000 0.959 174 R CB -0.147 30.017 30.300 -0.228 0.000 0.856 174 R HN 0.248 nan 8.270 nan 0.000 0.437 175 K N -0.434 119.782 120.400 -0.308 0.000 2.103 175 K HA -0.184 4.137 4.320 0.001 0.000 0.207 175 K C 0.886 177.162 176.600 -0.541 0.000 1.048 175 K CA 1.594 57.590 56.287 -0.485 0.000 0.930 175 K CB -0.062 32.018 32.500 -0.700 0.000 0.716 175 K HN 0.333 nan 8.250 nan 0.000 0.444 176 Y N -0.932 119.161 120.300 -0.345 0.000 2.524 176 Y HA 0.221 4.772 4.550 0.002 0.000 0.266 176 Y C 0.964 176.655 175.900 -0.348 0.000 1.180 176 Y CA -0.140 57.641 58.100 -0.533 0.000 1.244 176 Y CB 1.406 39.113 38.460 -1.255 0.000 1.125 176 Y HN 0.365 nan 8.280 nan 0.000 0.524 177 G N -0.045 108.711 108.800 -0.074 0.000 2.159 177 G HA2 -0.137 3.824 3.960 0.001 0.000 0.170 177 G HA3 -0.137 3.824 3.960 0.001 0.000 0.170 177 G C 0.165 175.082 174.900 0.029 0.000 1.007 177 G CA -0.409 44.681 45.100 -0.016 0.000 0.672 177 G HN 0.478 nan 8.290 nan 0.000 0.507 178 A N 0.380 123.241 122.820 0.067 0.000 2.511 178 A HA 0.502 4.823 4.320 0.001 0.000 0.242 178 A C 1.192 178.792 177.584 0.028 0.000 1.069 178 A CA 0.961 53.044 52.037 0.077 0.000 0.763 178 A CB 0.274 19.346 19.000 0.120 0.000 1.001 178 A HN 0.275 nan 8.150 nan 0.000 0.498 179 D N 0.439 120.845 120.400 0.010 0.000 2.271 179 D HA 0.070 4.711 4.640 0.001 0.000 0.206 179 D C 0.654 176.959 176.300 0.008 0.000 0.967 179 D CA 0.789 54.786 54.000 -0.005 0.000 0.867 179 D CB 0.089 40.867 40.800 -0.037 0.000 0.960 179 D HN 0.526 nan 8.370 nan 0.000 0.509 180 L N -1.537 119.690 121.223 0.008 0.000 2.397 180 L HA 0.529 4.870 4.340 0.001 0.000 0.251 180 L C -1.339 175.557 176.870 0.043 0.000 1.064 180 L CA -1.022 53.832 54.840 0.023 0.000 0.859 180 L CB 1.594 43.646 42.059 -0.011 0.000 1.468 180 L HN -0.306 nan 8.230 nan 0.000 0.411 181 I N 1.546 122.154 120.570 0.064 0.000 2.406 181 I HA 0.458 4.629 4.170 0.001 0.000 0.290 181 I C -0.176 175.994 176.117 0.088 0.000 0.999 181 I CA -0.362 60.991 61.300 0.089 0.000 1.124 181 I CB 1.739 39.807 38.000 0.112 0.000 1.289 181 I HN 0.747 nan 8.210 nan 0.000 0.441 182 K N 7.492 127.942 120.400 0.082 0.000 2.206 182 K HA 0.633 4.954 4.320 0.001 0.000 0.264 182 K C -1.139 175.578 176.600 0.195 0.000 0.967 182 K CA -0.291 56.033 56.287 0.062 0.000 0.844 182 K CB 1.212 33.721 32.500 0.014 0.000 1.099 182 K HN 0.415 nan 8.250 nan 0.000 0.441 183 F N 1.257 121.265 119.950 0.097 0.000 2.593 183 F HA 0.632 5.160 4.527 0.002 0.000 0.320 183 F C -1.174 174.788 175.800 0.270 0.000 1.060 183 F CA -1.297 56.810 58.000 0.178 0.000 0.940 183 F CB 0.880 39.959 39.000 0.132 0.000 1.268 183 F HN 0.313 nan 8.300 nan 0.000 0.475 184 c N 2.469 121.399 118.600 0.550 0.000 2.325 184 c HA 0.687 5.258 4.570 0.001 0.000 0.347 184 c C 1.235 175.714 174.090 0.648 0.000 1.263 184 c CA 0.230 56.865 56.329 0.511 0.000 1.806 184 c CB -0.096 42.654 42.510 0.400 0.000 2.405 184 c HN 1.022 nan 8.230 nan 0.000 0.537 185 A N 2.618 125.723 122.820 0.475 0.000 2.229 185 A HA 0.351 4.672 4.320 0.001 0.000 0.211 185 A C 1.014 178.765 177.584 0.278 0.000 1.193 185 A CA 0.703 53.025 52.037 0.475 0.000 0.879 185 A CB 0.018 19.234 19.000 0.360 0.000 0.911 185 A HN 0.842 nan 8.150 nan 0.000 0.492 186 T N -4.190 110.494 114.554 0.217 0.000 2.742 186 T HA 0.624 4.975 4.350 0.001 0.000 0.282 186 T C 0.601 175.439 174.700 0.231 0.000 1.025 186 T CA -0.124 62.072 62.100 0.160 0.000 1.020 186 T CB 0.945 69.861 68.868 0.080 0.000 1.317 186 T HN 0.568 nan 8.240 nan 0.000 0.538 187 G N -1.325 107.580 108.800 0.175 0.000 2.651 187 G HA2 0.552 4.512 3.960 0.001 0.000 0.260 187 G HA3 0.552 4.512 3.960 0.001 0.000 0.260 187 G C 0.154 175.171 174.900 0.196 0.000 1.216 187 G CA -0.246 44.967 45.100 0.188 0.000 0.913 187 G HN 1.073 nan 8.290 nan 0.000 0.535 188 G N -2.310 106.544 108.800 0.090 0.000 2.798 188 G HA2 0.452 4.412 3.960 0.001 0.000 0.286 188 G HA3 0.452 4.412 3.960 0.001 0.000 0.286 188 G C 0.505 175.352 174.900 -0.089 0.000 1.389 188 G CA 0.072 45.108 45.100 -0.105 0.000 0.894 188 G HN 0.559 nan 8.290 nan 0.000 0.488 189 V N 0.643 120.462 119.914 -0.160 0.000 2.302 189 V HA -0.032 4.089 4.120 0.001 0.000 0.243 189 V C 2.469 178.559 176.094 -0.007 0.000 1.036 189 V CA 1.183 63.406 62.300 -0.129 0.000 1.020 189 V CB -0.304 31.405 31.823 -0.190 0.000 0.657 189 V HN 0.511 nan 8.190 nan 0.000 0.453 190 M N 0.737 120.388 119.600 0.084 0.000 2.618 190 M HA 0.145 4.625 4.480 0.001 0.000 0.240 190 M C 0.879 177.202 176.300 0.039 0.000 1.123 190 M CA 0.303 55.637 55.300 0.057 0.000 1.060 190 M CB -0.995 31.635 32.600 0.051 0.000 1.535 190 M HN 0.513 nan 8.290 nan 0.000 0.507 191 S N 0.078 115.833 115.700 0.093 0.000 2.608 191 S HA 0.595 5.065 4.470 0.001 0.000 0.291 191 S C 0.071 174.671 174.600 -0.000 0.000 1.146 191 S CA -0.962 57.248 58.200 0.017 0.000 1.043 191 S CB 2.327 65.557 63.200 0.049 0.000 1.037 191 S HN 0.315 nan 8.310 nan 0.000 0.520 192 R N 0.716 121.188 120.500 -0.046 0.000 2.441 192 R HA 0.167 4.508 4.340 0.001 0.000 0.284 192 R C -0.170 176.111 176.300 -0.032 0.000 1.070 192 R CA 0.078 56.149 56.100 -0.048 0.000 1.047 192 R CB -0.037 30.213 30.300 -0.083 0.000 1.016 192 R HN 0.922 nan 8.270 nan 0.000 0.477 193 N N 1.128 119.815 118.700 -0.022 0.000 2.738 193 N HA -0.176 4.565 4.740 0.001 0.000 0.249 193 N C -1.738 173.773 175.510 0.002 0.000 1.047 193 N CA 1.517 54.558 53.050 -0.014 0.000 0.707 193 N CB -0.679 37.794 38.487 -0.024 0.000 0.937 193 N HN 0.742 nan 8.380 nan 0.000 0.545 194 T N -2.713 111.853 114.554 0.021 0.000 2.876 194 T HA 0.472 4.823 4.350 0.001 0.000 0.289 194 T C -0.795 173.928 174.700 0.039 0.000 1.014 194 T CA -1.018 61.109 62.100 0.045 0.000 0.986 194 T CB 2.166 71.095 68.868 0.101 0.000 1.021 194 T HN 0.088 nan 8.240 nan 0.000 0.458 195 D N 1.964 122.388 120.400 0.041 0.000 2.317 195 D HA 0.281 4.922 4.640 0.001 0.000 0.234 195 D C 0.990 177.325 176.300 0.057 0.000 1.112 195 D CA -0.664 53.357 54.000 0.036 0.000 0.840 195 D CB 1.593 42.408 40.800 0.026 0.000 1.078 195 D HN 0.304 nan 8.370 nan 0.000 0.486 196 V N 4.190 124.135 119.914 0.053 0.000 2.626 196 V HA -0.170 3.951 4.120 0.001 0.000 0.252 196 V C 1.385 177.568 176.094 0.149 0.000 1.067 196 V CA 1.588 63.936 62.300 0.079 0.000 1.081 196 V CB -0.415 31.421 31.823 0.021 0.000 0.686 196 V HN 0.545 nan 8.190 nan 0.000 0.468 197 N N -0.373 118.393 118.700 0.111 0.000 2.325 197 N HA 0.249 4.989 4.740 0.001 0.000 0.182 197 N C 0.414 175.966 175.510 0.070 0.000 1.088 197 N CA 0.484 53.592 53.050 0.097 0.000 0.879 197 N CB 0.185 38.680 38.487 0.014 0.000 0.983 197 N HN 0.424 nan 8.380 nan 0.000 0.471 198 A N 1.041 123.899 122.820 0.063 0.000 2.328 198 A HA 0.194 4.515 4.320 0.001 0.000 0.284 198 A C 0.227 177.856 177.584 0.074 0.000 1.160 198 A CA -0.410 51.660 52.037 0.055 0.000 0.818 198 A CB 0.343 19.367 19.000 0.039 0.000 1.087 198 A HN 0.138 nan 8.150 nan 0.000 0.504 199 K N 2.093 122.538 120.400 0.074 0.000 2.436 199 K HA 0.129 4.450 4.320 0.001 0.000 0.275 199 K C -0.373 176.280 176.600 0.088 0.000 0.999 199 K CA 0.510 56.855 56.287 0.097 0.000 0.980 199 K CB 0.220 32.776 32.500 0.094 0.000 0.919 199 K HN 0.807 nan 8.250 nan 0.000 0.484 200 Q N 2.804 122.675 119.800 0.118 0.000 2.353 200 Q HA 0.420 4.760 4.340 0.001 0.000 0.268 200 Q C -1.381 174.690 176.000 0.118 0.000 1.045 200 Q CA -0.882 54.944 55.803 0.039 0.000 0.811 200 Q CB 1.394 30.126 28.738 -0.011 0.000 1.305 200 Q HN 0.536 nan 8.270 nan 0.000 0.447 201 F N -0.915 119.069 119.950 0.056 0.000 2.164 201 F HA -0.229 4.299 4.527 0.002 0.000 0.455 201 F C 0.426 176.226 175.800 0.001 0.000 1.290 201 F CA 0.267 58.271 58.000 0.006 0.000 1.431 201 F CB -1.033 37.945 39.000 -0.036 0.000 3.308 201 F HN 0.627 nan 8.300 nan 0.000 0.575 202 T N 0.883 115.561 114.554 0.205 0.000 2.856 202 T HA 0.383 4.733 4.350 0.001 0.000 0.306 202 T C 0.925 175.662 174.700 0.062 0.000 1.062 202 T CA -0.341 61.820 62.100 0.101 0.000 1.083 202 T CB 1.085 69.987 68.868 0.057 0.000 0.984 202 T HN 0.757 nan 8.240 nan 0.000 0.542 203 L N 0.760 122.001 121.223 0.029 0.000 2.079 203 L HA -0.018 4.322 4.340 0.001 0.000 0.210 203 L C 2.681 179.509 176.870 -0.070 0.000 1.081 203 L CA 1.965 56.798 54.840 -0.011 0.000 0.752 203 L CB -1.067 40.993 42.059 0.002 0.000 0.896 203 L HN 0.984 nan 8.230 nan 0.000 0.433 204 E N -0.606 119.555 120.200 -0.065 0.000 2.085 204 E HA -0.286 4.065 4.350 0.001 0.000 0.194 204 E C 2.020 178.510 176.600 -0.183 0.000 0.994 204 E CA 1.675 58.010 56.400 -0.108 0.000 0.801 204 E CB -0.045 29.609 29.700 -0.076 0.000 0.743 204 E HN 0.649 nan 8.360 nan 0.000 0.453 205 E N -0.180 119.919 120.200 -0.168 0.000 2.051 205 E HA -0.180 4.171 4.350 0.001 0.000 0.192 205 E C 2.189 178.467 176.600 -0.537 0.000 0.991 205 E CA 1.271 57.502 56.400 -0.281 0.000 0.799 205 E CB -0.022 29.624 29.700 -0.090 0.000 0.748 205 E HN 0.325 nan 8.360 nan 0.000 0.449 206 M N 0.364 119.652 119.600 -0.520 0.000 2.117 206 M HA -0.196 4.284 4.480 0.001 0.000 0.262 206 M C 2.111 178.146 176.300 -0.442 0.000 1.065 206 M CA 1.480 56.388 55.300 -0.654 0.000 1.114 206 M CB -0.173 32.243 32.600 -0.306 0.000 1.361 206 M HN -0.051 nan 8.290 nan 0.000 0.408 207 K N -0.042 120.188 120.400 -0.283 0.000 2.209 207 K HA -0.081 4.240 4.320 0.001 0.000 0.204 207 K C 1.944 178.383 176.600 -0.267 0.000 1.048 207 K CA 1.239 57.394 56.287 -0.221 0.000 0.940 207 K CB -0.105 32.301 32.500 -0.157 0.000 0.729 207 K HN 0.302 nan 8.250 nan 0.000 0.451 208 A N 1.103 123.723 122.820 -0.334 0.000 1.903 208 A HA -0.030 4.291 4.320 0.001 0.000 0.213 208 A C 2.016 179.402 177.584 -0.330 0.000 1.185 208 A CA 0.668 52.492 52.037 -0.355 0.000 0.628 208 A CB -0.322 18.416 19.000 -0.436 0.000 0.830 208 A HN 0.106 nan 8.150 nan 0.000 0.446 209 I N -0.226 120.102 120.570 -0.403 0.000 2.091 209 I HA -0.277 3.894 4.170 0.001 0.000 0.239 209 I C 2.392 178.355 176.117 -0.256 0.000 1.061 209 I CA 1.562 62.645 61.300 -0.362 0.000 1.317 209 I CB -0.450 37.180 38.000 -0.616 0.000 1.031 209 I HN 0.158 nan 8.210 nan 0.000 0.401 210 V N 0.770 120.511 119.914 -0.288 0.000 2.261 210 V HA -0.352 3.769 4.120 0.001 0.000 0.246 210 V C 2.238 178.114 176.094 -0.364 0.000 1.047 210 V CA 2.438 64.530 62.300 -0.347 0.000 1.015 210 V CB -0.725 30.907 31.823 -0.319 0.000 0.642 210 V HN 0.500 nan 8.190 nan 0.000 0.446 211 D N -0.262 119.989 120.400 -0.248 0.000 2.116 211 D HA -0.227 4.414 4.640 0.001 0.000 0.193 211 D C 2.243 178.465 176.300 -0.130 0.000 0.998 211 D CA 1.560 55.462 54.000 -0.163 0.000 0.836 211 D CB -0.095 40.610 40.800 -0.158 0.000 0.951 211 D HN 0.331 nan 8.370 nan 0.000 0.449 212 E N -0.455 119.662 120.200 -0.138 0.000 2.106 212 E HA -0.103 4.248 4.350 0.001 0.000 0.192 212 E C 2.017 178.596 176.600 -0.035 0.000 0.984 212 E CA 0.925 57.266 56.400 -0.098 0.000 0.806 212 E CB -0.261 29.414 29.700 -0.041 0.000 0.750 212 E HN 0.385 nan 8.360 nan 0.000 0.458 213 A N 0.362 123.181 122.820 -0.003 0.000 1.872 213 A HA -0.158 4.163 4.320 0.001 0.000 0.214 213 A C 1.887 179.570 177.584 0.165 0.000 1.187 213 A CA 1.374 53.469 52.037 0.096 0.000 0.614 213 A CB -0.893 18.143 19.000 0.060 0.000 0.826 213 A HN 0.345 nan 8.150 nan 0.000 0.442 214 H N -1.115 117.952 119.070 -0.005 0.000 2.456 214 H HA -0.133 4.424 4.556 0.001 0.000 0.296 214 H C 2.207 177.508 175.328 -0.047 0.000 1.079 214 H CA 1.027 57.068 56.048 -0.012 0.000 1.322 214 H CB 0.045 29.797 29.762 -0.016 0.000 1.388 214 H HN 0.660 nan 8.280 nan 0.000 0.538 215 N N 0.517 119.222 118.700 0.007 0.000 2.120 215 N HA -0.174 4.567 4.740 0.001 0.000 0.188 215 N C 1.391 176.790 175.510 -0.185 0.000 1.024 215 N CA 1.197 54.158 53.050 -0.147 0.000 0.852 215 N CB -0.044 38.266 38.487 -0.295 0.000 1.003 215 N HN 0.356 nan 8.380 nan 0.000 0.424 216 H N -1.085 118.011 119.070 0.044 0.000 2.539 216 H HA 0.244 4.801 4.556 0.002 0.000 0.267 216 H C 1.041 176.387 175.328 0.030 0.000 0.982 216 H CA 0.699 56.764 56.048 0.029 0.000 1.146 216 H CB -0.120 29.654 29.762 0.021 0.000 1.382 216 H HN 0.417 nan 8.280 nan 0.000 0.577 217 G N 1.394 110.263 108.800 0.115 0.000 2.198 217 G HA2 -0.304 3.657 3.960 0.001 0.000 0.257 217 G HA3 -0.304 3.657 3.960 0.001 0.000 0.257 217 G C 0.134 175.086 174.900 0.088 0.000 1.042 217 G CA 0.205 45.348 45.100 0.072 0.000 0.791 217 G HN 0.272 nan 8.290 nan 0.000 0.502 218 M N -0.340 119.342 119.600 0.138 0.000 2.209 218 M HA 0.484 4.965 4.480 0.001 0.000 0.355 218 M C 0.654 177.064 176.300 0.183 0.000 1.171 218 M CA -0.549 54.829 55.300 0.131 0.000 1.069 218 M CB 1.348 34.028 32.600 0.134 0.000 1.622 218 M HN 0.074 nan 8.290 nan 0.000 0.459 219 K N 1.333 121.812 120.400 0.132 0.000 2.180 219 K HA 0.496 4.817 4.320 0.001 0.000 0.251 219 K C -1.088 175.609 176.600 0.162 0.000 1.014 219 K CA -0.135 56.250 56.287 0.163 0.000 0.913 219 K CB 0.882 33.445 32.500 0.105 0.000 1.008 219 K HN 0.440 nan 8.250 nan 0.000 0.490 220 V N 1.252 121.273 119.914 0.179 0.000 2.588 220 V HA 0.642 4.763 4.120 0.001 0.000 0.304 220 V C -0.882 175.237 176.094 0.042 0.000 1.042 220 V CA -1.151 61.218 62.300 0.114 0.000 0.877 220 V CB 1.625 33.513 31.823 0.108 0.000 0.996 220 V HN 0.819 nan 8.190 nan 0.000 0.425 221 A N 3.404 126.205 122.820 -0.032 0.000 2.303 221 A HA 0.933 5.254 4.320 0.001 0.000 0.320 221 A C -0.038 177.346 177.584 -0.333 0.000 1.192 221 A CA -0.354 51.612 52.037 -0.118 0.000 0.821 221 A CB 1.345 20.296 19.000 -0.081 0.000 1.188 221 A HN 1.428 nan 8.150 nan 0.000 0.492 222 A N 2.086 124.658 122.820 -0.414 0.000 2.287 222 A HA 0.574 4.895 4.320 0.001 0.000 0.317 222 A C -0.346 177.060 177.584 -0.298 0.000 1.220 222 A CA -0.534 51.085 52.037 -0.696 0.000 0.835 222 A CB -0.049 18.494 19.000 -0.763 0.000 1.180 222 A HN 1.169 nan 8.150 nan 0.000 0.500 223 H N 2.240 121.159 119.070 -0.252 0.000 2.955 223 H HA 0.540 5.097 4.556 0.001 0.000 0.290 223 H C -0.136 175.152 175.328 -0.068 0.000 1.047 223 H CA 0.797 56.806 56.048 -0.064 0.000 1.484 223 H CB 0.485 30.308 29.762 0.102 0.000 1.501 223 H HN 0.816 nan 8.280 nan 0.000 0.521 224 A N 5.635 128.140 122.820 -0.526 0.000 2.465 224 A HA 0.276 4.597 4.320 0.001 0.000 0.292 224 A C -0.608 176.670 177.584 -0.509 0.000 1.041 224 A CA -0.722 51.062 52.037 -0.421 0.000 0.718 224 A CB 0.887 19.787 19.000 -0.166 0.000 1.266 224 A HN 0.956 nan 8.150 nan 0.000 0.403 225 H N 2.308 121.190 119.070 -0.313 0.000 2.393 225 H HA 0.148 4.705 4.556 0.001 0.000 0.307 225 H C 1.601 176.889 175.328 -0.065 0.000 1.038 225 H CA 1.197 57.072 56.048 -0.288 0.000 1.351 225 H CB 0.366 29.931 29.762 -0.328 0.000 1.464 225 H HN 0.760 nan 8.280 nan 0.000 0.575 226 G N 1.173 110.110 108.800 0.228 0.000 2.442 226 G HA2 0.181 4.142 3.960 0.001 0.000 0.249 226 G HA3 0.181 4.142 3.960 0.001 0.000 0.249 226 G C 1.085 176.103 174.900 0.197 0.000 1.263 226 G CA -0.306 44.987 45.100 0.322 0.000 0.846 226 G HN 0.198 nan 8.290 nan 0.000 0.555 227 L N 3.503 124.847 121.223 0.202 0.000 2.012 227 L HA -0.125 4.216 4.340 0.001 0.000 0.210 227 L C 2.495 179.413 176.870 0.081 0.000 1.073 227 L CA 1.945 56.861 54.840 0.127 0.000 0.748 227 L CB -0.476 41.641 42.059 0.097 0.000 0.891 227 L HN 0.684 nan 8.230 nan 0.000 0.431 228 I N -0.929 119.684 120.570 0.072 0.000 2.286 228 I HA -0.171 4.000 4.170 0.001 0.000 0.248 228 I C 2.160 178.319 176.117 0.070 0.000 1.115 228 I CA 1.609 62.944 61.300 0.060 0.000 1.392 228 I CB -0.572 37.458 38.000 0.049 0.000 1.065 228 I HN 0.338 nan 8.210 nan 0.000 0.418 229 G N 0.776 109.625 108.800 0.081 0.000 2.421 229 G HA2 -0.141 3.820 3.960 0.001 0.000 0.217 229 G HA3 -0.141 3.820 3.960 0.001 0.000 0.217 229 G C 1.588 176.530 174.900 0.071 0.000 1.143 229 G CA 0.787 45.942 45.100 0.093 0.000 0.784 229 G HN 0.471 nan 8.290 nan 0.000 0.541 230 I N 0.389 120.986 120.570 0.045 0.000 2.163 230 I HA -0.155 4.016 4.170 0.001 0.000 0.240 230 I C 2.775 178.913 176.117 0.035 0.000 1.081 230 I CA 1.156 62.469 61.300 0.021 0.000 1.353 230 I CB -0.206 37.801 38.000 0.012 0.000 1.054 230 I HN 0.073 nan 8.210 nan 0.000 0.407 231 K N 1.009 121.435 120.400 0.043 0.000 2.034 231 K HA -0.250 4.071 4.320 0.001 0.000 0.214 231 K C 2.245 178.874 176.600 0.048 0.000 1.051 231 K CA 1.933 58.245 56.287 0.042 0.000 0.931 231 K CB -0.410 32.115 32.500 0.041 0.000 0.715 231 K HN 0.367 nan 8.250 nan 0.000 0.446 232 A N 1.311 124.169 122.820 0.063 0.000 1.898 232 A HA -0.071 4.250 4.320 0.001 0.000 0.216 232 A C 2.376 180.015 177.584 0.090 0.000 1.181 232 A CA 1.729 53.810 52.037 0.073 0.000 0.620 232 A CB -0.601 18.453 19.000 0.091 0.000 0.819 232 A HN 0.360 nan 8.150 nan 0.000 0.442 233 A N 0.156 123.043 122.820 0.110 0.000 1.877 233 A HA -0.106 4.215 4.320 0.001 0.000 0.216 233 A C 2.107 179.743 177.584 0.086 0.000 1.186 233 A CA 1.578 53.697 52.037 0.136 0.000 0.620 233 A CB -0.658 18.386 19.000 0.072 0.000 0.822 233 A HN 0.493 nan 8.150 nan 0.000 0.443 234 I N -0.659 119.943 120.570 0.052 0.000 2.208 234 I HA -0.275 3.895 4.170 0.001 0.000 0.245 234 I C 2.548 178.691 176.117 0.043 0.000 1.097 234 I CA 1.852 63.177 61.300 0.042 0.000 1.363 234 I CB -0.248 37.770 38.000 0.030 0.000 1.051 234 I HN 0.328 nan 8.210 nan 0.000 0.413 235 K N 1.021 121.445 120.400 0.040 0.000 2.097 235 K HA -0.157 4.164 4.320 0.001 0.000 0.206 235 K C 2.159 178.772 176.600 0.022 0.000 1.049 235 K CA 1.342 57.646 56.287 0.029 0.000 0.933 235 K CB -0.081 32.435 32.500 0.027 0.000 0.717 235 K HN 0.325 nan 8.250 nan 0.000 0.442 236 A N 0.125 122.962 122.820 0.028 0.000 2.015 236 A HA 0.052 4.372 4.320 0.001 0.000 0.219 236 A C 1.276 178.859 177.584 -0.002 0.000 1.163 236 A CA 1.345 53.382 52.037 0.001 0.000 0.646 236 A CB -0.405 18.602 19.000 0.012 0.000 0.806 236 A HN 0.511 nan 8.150 nan 0.000 0.448 237 G N -0.864 107.958 108.800 0.036 0.000 2.215 237 G HA2 0.017 3.978 3.960 0.001 0.000 0.198 237 G HA3 0.017 3.978 3.960 0.001 0.000 0.198 237 G C 0.183 175.140 174.900 0.095 0.000 1.047 237 G CA 0.184 45.322 45.100 0.065 0.000 0.747 237 G HN 1.681 nan 8.290 nan 0.000 0.495 238 V N -2.305 117.659 119.914 0.084 0.000 2.963 238 V HA 0.427 4.548 4.120 0.001 0.000 0.306 238 V C 1.189 177.353 176.094 0.116 0.000 1.077 238 V CA 0.696 63.052 62.300 0.093 0.000 1.124 238 V CB 1.134 32.980 31.823 0.039 0.000 0.987 238 V HN 0.217 nan 8.190 nan 0.000 0.487 239 D N 1.862 122.349 120.400 0.145 0.000 2.249 239 D HA 0.044 4.685 4.640 0.001 0.000 0.205 239 D C 0.905 177.246 176.300 0.068 0.000 0.962 239 D CA 1.506 55.576 54.000 0.116 0.000 0.860 239 D CB 0.524 41.405 40.800 0.135 0.000 0.955 239 D HN 0.846 nan 8.370 nan 0.000 0.505 240 S N -0.223 115.501 115.700 0.039 0.000 2.546 240 S HA 0.497 4.968 4.470 0.001 0.000 0.274 240 S C -0.851 173.720 174.600 -0.048 0.000 1.121 240 S CA -0.875 57.330 58.200 0.009 0.000 0.887 240 S CB 2.662 65.880 63.200 0.030 0.000 1.094 240 S HN -0.156 nan 8.310 nan 0.000 0.474 241 V N 2.932 122.809 119.914 -0.061 0.000 2.357 241 V HA 0.448 4.569 4.120 0.001 0.000 0.284 241 V C -0.351 175.651 176.094 -0.153 0.000 1.018 241 V CA -0.598 61.633 62.300 -0.115 0.000 0.841 241 V CB 1.224 32.989 31.823 -0.098 0.000 0.991 241 V HN 0.893 nan 8.190 nan 0.000 0.437 242 E N 4.723 124.792 120.200 -0.219 0.000 2.331 242 E HA 0.303 4.653 4.350 0.001 0.000 0.272 242 E C 0.794 177.025 176.600 -0.615 0.000 1.036 242 E CA -0.126 56.030 56.400 -0.407 0.000 0.864 242 E CB 0.495 29.973 29.700 -0.370 0.000 1.035 242 E HN 0.841 nan 8.360 nan 0.000 0.408 243 H N 1.430 120.330 119.070 -0.283 0.000 4.955 243 H HA -0.350 4.207 4.556 0.001 0.000 0.059 243 H C 0.779 175.920 175.328 -0.312 0.000 0.580 243 H CA 1.718 57.543 56.048 -0.372 0.000 0.969 243 H CB -1.488 27.887 29.762 -0.644 0.000 0.469 243 H HN 0.811 nan 8.280 nan 0.000 0.792 244 A N 0.456 123.131 122.820 -0.242 0.000 2.739 244 A HA -0.216 4.104 4.320 0.001 0.000 0.296 244 A C 1.667 179.159 177.584 -0.154 0.000 1.488 244 A CA 1.620 53.554 52.037 -0.172 0.000 0.746 244 A CB -1.895 17.042 19.000 -0.104 0.000 1.047 244 A HN 0.678 nan 8.150 nan 0.000 0.477 245 S N -1.340 114.204 115.700 -0.260 0.000 2.395 245 S HA 0.124 4.595 4.470 0.001 0.000 0.225 245 S C 0.624 175.011 174.600 -0.356 0.000 1.027 245 S CA 1.441 59.411 58.200 -0.382 0.000 0.965 245 S CB -0.142 62.707 63.200 -0.585 0.000 0.812 245 S HN 0.737 nan 8.310 nan 0.000 0.482 246 F N 1.158 121.118 119.950 0.016 0.000 2.963 246 F HA 0.487 5.015 4.527 0.001 0.000 0.321 246 F C 0.042 175.845 175.800 0.004 0.000 1.234 246 F CA -1.558 56.447 58.000 0.007 0.000 1.296 246 F CB -0.430 38.575 39.000 0.008 0.000 0.981 246 F HN 0.049 nan 8.300 nan 0.000 0.507 247 I N 2.440 123.085 120.570 0.125 0.000 2.416 247 I HA 0.114 4.284 4.170 0.001 0.000 0.288 247 I C 0.293 176.455 176.117 0.074 0.000 1.051 247 I CA -0.228 61.119 61.300 0.078 0.000 1.375 247 I CB 0.200 38.220 38.000 0.032 0.000 1.407 247 I HN 0.248 nan 8.210 nan 0.000 0.516 248 D N 5.127 125.565 120.400 0.063 0.000 2.478 248 D HA 0.081 4.721 4.640 0.001 0.000 0.263 248 D C 0.257 176.578 176.300 0.036 0.000 1.153 248 D CA -0.356 53.674 54.000 0.050 0.000 1.038 248 D CB 0.951 41.777 40.800 0.044 0.000 1.120 248 D HN 0.438 nan 8.370 nan 0.000 0.564 249 D N -0.038 120.380 120.400 0.031 0.000 2.144 249 D HA -0.147 4.493 4.640 0.001 0.000 0.199 249 D C 1.653 177.964 176.300 0.019 0.000 0.984 249 D CA 1.174 55.187 54.000 0.023 0.000 0.834 249 D CB -0.022 40.790 40.800 0.021 0.000 0.955 249 D HN 0.559 nan 8.370 nan 0.000 0.465 250 E N -0.323 119.889 120.200 0.020 0.000 2.077 250 E HA -0.117 4.234 4.350 0.001 0.000 0.193 250 E C 1.810 178.421 176.600 0.018 0.000 0.989 250 E CA 1.456 57.867 56.400 0.018 0.000 0.800 250 E CB 0.146 29.857 29.700 0.018 0.000 0.746 250 E HN 0.263 nan 8.360 nan 0.000 0.452 251 T N 0.454 115.022 114.554 0.022 0.000 2.978 251 T HA 0.013 4.364 4.350 0.001 0.000 0.262 251 T C 1.932 176.642 174.700 0.017 0.000 1.063 251 T CA 0.329 62.442 62.100 0.022 0.000 1.140 251 T CB -0.069 68.816 68.868 0.028 0.000 0.886 251 T HN 0.066 nan 8.240 nan 0.000 0.470 252 I N 1.968 122.548 120.570 0.016 0.000 2.151 252 I HA -0.223 3.948 4.170 0.001 0.000 0.243 252 I C 2.279 178.400 176.117 0.007 0.000 1.080 252 I CA 1.362 62.667 61.300 0.009 0.000 1.339 252 I CB -0.324 37.681 38.000 0.008 0.000 1.039 252 I HN 0.116 nan 8.210 nan 0.000 0.409 253 D N 0.248 120.653 120.400 0.008 0.000 2.144 253 D HA -0.163 4.477 4.640 0.001 0.000 0.200 253 D C 2.295 178.601 176.300 0.009 0.000 0.978 253 D CA 1.290 55.294 54.000 0.007 0.000 0.833 253 D CB -0.178 40.626 40.800 0.007 0.000 0.961 253 D HN 0.324 nan 8.370 nan 0.000 0.470 254 M N 0.451 120.058 119.600 0.012 0.000 2.108 254 M HA -0.156 4.324 4.480 0.001 0.000 0.261 254 M C 2.240 178.550 176.300 0.016 0.000 1.066 254 M CA 1.415 56.724 55.300 0.015 0.000 1.107 254 M CB -0.089 32.522 32.600 0.018 0.000 1.356 254 M HN -0.012 nan 8.290 nan 0.000 0.406 255 A N 0.460 123.288 122.820 0.014 0.000 1.898 255 A HA -0.131 4.190 4.320 0.001 0.000 0.216 255 A C 2.003 179.595 177.584 0.013 0.000 1.181 255 A CA 1.416 53.461 52.037 0.014 0.000 0.620 255 A CB -0.852 18.153 19.000 0.009 0.000 0.819 255 A HN 0.453 nan 8.150 nan 0.000 0.442 256 I N -0.421 120.155 120.570 0.009 0.000 2.208 256 I HA -0.299 3.871 4.170 0.001 0.000 0.245 256 I C 2.448 178.571 176.117 0.009 0.000 1.097 256 I CA 1.735 63.038 61.300 0.006 0.000 1.363 256 I CB -0.272 37.729 38.000 0.001 0.000 1.051 256 I HN 0.264 nan 8.210 nan 0.000 0.413 257 K N 0.544 120.950 120.400 0.010 0.000 2.063 257 K HA -0.142 4.179 4.320 0.001 0.000 0.208 257 K C 1.502 178.111 176.600 0.015 0.000 1.048 257 K CA 1.395 57.689 56.287 0.011 0.000 0.928 257 K CB -0.166 32.341 32.500 0.012 0.000 0.713 257 K HN 0.323 nan 8.250 nan 0.000 0.442 258 N N 0.735 119.447 118.700 0.019 0.000 2.280 258 N HA 0.012 4.753 4.740 0.001 0.000 0.192 258 N C -0.514 175.012 175.510 0.027 0.000 1.109 258 N CA 0.170 53.235 53.050 0.026 0.000 0.855 258 N CB 0.336 38.843 38.487 0.032 0.000 0.974 258 N HN 0.161 nan 8.380 nan 0.000 0.482 259 N N 1.028 119.741 118.700 0.022 0.000 2.721 259 N HA -0.131 4.610 4.740 0.001 0.000 0.249 259 N C -0.838 174.689 175.510 0.029 0.000 1.072 259 N CA 0.827 53.890 53.050 0.022 0.000 0.710 259 N CB -1.524 36.974 38.487 0.018 0.000 0.993 259 N HN 0.161 nan 8.380 nan 0.000 0.547 260 T N 0.584 115.156 114.554 0.029 0.000 2.779 260 T HA 0.273 4.624 4.350 0.001 0.000 0.296 260 T C 0.998 175.712 174.700 0.025 0.000 0.938 260 T CA -0.401 61.717 62.100 0.031 0.000 1.119 260 T CB 1.688 70.572 68.868 0.027 0.000 0.891 260 T HN -0.060 nan 8.240 nan 0.000 0.526 261 V N 5.005 124.937 119.914 0.031 0.000 2.637 261 V HA 0.126 4.247 4.120 0.001 0.000 0.296 261 V C 0.145 176.248 176.094 0.015 0.000 1.046 261 V CA -0.622 61.696 62.300 0.030 0.000 1.066 261 V CB 0.651 32.502 31.823 0.048 0.000 0.968 261 V HN 0.561 nan 8.190 nan 0.000 0.483 262 L N 4.343 125.573 121.223 0.012 0.000 2.272 262 L HA 0.391 4.731 4.340 0.001 0.000 0.289 262 L C 0.422 177.299 176.870 0.012 0.000 1.032 262 L CA 0.454 55.292 54.840 -0.004 0.000 0.810 262 L CB 1.197 43.252 42.059 -0.007 0.000 1.205 262 L HN 0.680 nan 8.230 nan 0.000 0.422 263 S N 5.669 121.356 115.700 -0.022 0.000 2.457 263 S HA 0.532 5.003 4.470 0.001 0.000 0.216 263 S C -0.293 174.251 174.600 -0.092 0.000 1.392 263 S CA -0.602 57.587 58.200 -0.018 0.000 1.102 263 S CB -0.278 62.921 63.200 -0.001 0.000 1.114 263 S HN 0.513 nan 8.310 nan 0.000 0.484 264 M N 4.141 123.732 119.600 -0.014 0.000 2.055 264 M HA 0.288 4.769 4.480 0.001 0.000 0.347 264 M C -0.732 175.502 176.300 -0.110 0.000 1.123 264 M CA -0.806 54.477 55.300 -0.028 0.000 1.035 264 M CB 1.004 33.692 32.600 0.147 0.000 1.484 264 M HN 0.443 nan 8.290 nan 0.000 0.428 265 D N 4.694 124.991 120.400 -0.171 0.000 2.435 265 D HA 0.140 4.781 4.640 0.001 0.000 0.230 265 D C 0.737 176.904 176.300 -0.221 0.000 1.215 265 D CA -0.349 53.529 54.000 -0.203 0.000 0.947 265 D CB 0.105 40.801 40.800 -0.173 0.000 1.048 265 D HN 0.770 nan 8.370 nan 0.000 0.512 266 I N -2.159 118.228 120.570 -0.305 0.000 3.968 266 I HA 0.213 4.383 4.170 0.001 0.000 0.328 266 I C 1.270 177.179 176.117 -0.346 0.000 1.290 266 I CA -0.544 60.543 61.300 -0.354 0.000 1.163 266 I CB -0.137 37.532 38.000 -0.550 0.000 1.024 266 I HN 0.095 nan 8.210 nan 0.000 0.413 267 F N 1.891 121.486 119.950 -0.591 0.000 2.128 267 F HA 0.008 4.536 4.527 0.001 0.000 0.295 267 F C 2.114 177.545 175.800 -0.614 0.000 1.100 267 F CA 1.517 58.965 58.000 -0.921 0.000 1.260 267 F CB -0.430 38.007 39.000 -0.939 0.000 1.009 267 F HN -0.065 nan 8.300 nan 0.000 0.476 268 V N -0.481 119.033 119.914 -0.666 0.000 2.913 268 V HA -0.175 3.946 4.120 0.001 0.000 0.260 268 V C 2.481 178.323 176.094 -0.419 0.000 1.098 268 V CA 1.878 63.792 62.300 -0.642 0.000 1.121 268 V CB -0.684 31.028 31.823 -0.184 0.000 0.714 268 V HN 0.549 nan 8.190 nan 0.000 0.487 269 S N -0.279 115.214 115.700 -0.345 0.000 2.399 269 S HA -0.210 4.261 4.470 0.001 0.000 0.231 269 S C 1.588 176.062 174.600 -0.210 0.000 1.022 269 S CA 1.932 59.996 58.200 -0.226 0.000 0.983 269 S CB -0.346 62.747 63.200 -0.179 0.000 0.803 269 S HN 0.776 nan 8.310 nan 0.000 0.480 270 D N -0.714 119.512 120.400 -0.291 0.000 2.144 270 D HA -0.058 4.583 4.640 0.001 0.000 0.200 270 D C 1.494 177.671 176.300 -0.206 0.000 0.978 270 D CA 0.983 54.867 54.000 -0.192 0.000 0.833 270 D CB -0.206 40.522 40.800 -0.119 0.000 0.961 270 D HN 0.572 nan 8.370 nan 0.000 0.470 271 Y N 0.589 120.601 120.300 -0.480 0.000 2.200 271 Y HA -0.074 4.477 4.550 0.001 0.000 0.290 271 Y C 1.917 177.703 175.900 -0.191 0.000 1.137 271 Y CA 1.229 59.130 58.100 -0.331 0.000 1.163 271 Y CB -0.108 38.106 38.460 -0.410 0.000 0.988 271 Y HN -0.053 nan 8.280 nan 0.000 0.518 272 I N -0.317 120.198 120.570 -0.091 0.000 2.163 272 I HA -0.327 3.843 4.170 0.001 0.000 0.240 272 I C 2.113 178.139 176.117 -0.151 0.000 1.081 272 I CA 1.430 62.673 61.300 -0.095 0.000 1.353 272 I CB -0.366 37.600 38.000 -0.057 0.000 1.054 272 I HN 0.216 nan 8.210 nan 0.000 0.407 273 L N -0.063 121.080 121.223 -0.133 0.000 2.217 273 L HA -0.022 4.318 4.340 0.001 0.000 0.211 273 L C 2.322 179.119 176.870 -0.122 0.000 1.107 273 L CA 1.029 55.803 54.840 -0.109 0.000 0.783 273 L CB -0.993 41.019 42.059 -0.079 0.000 0.919 273 L HN 0.298 nan 8.230 nan 0.000 0.442 274 G N -0.168 108.538 108.800 -0.157 0.000 2.583 274 G HA2 -0.092 3.869 3.960 0.001 0.000 0.215 274 G HA3 -0.092 3.869 3.960 0.001 0.000 0.215 274 G C 1.238 176.001 174.900 -0.229 0.000 1.481 274 G CA -0.025 44.981 45.100 -0.157 0.000 0.948 274 G HN 0.234 nan 8.290 nan 0.000 0.511 275 E N 0.765 120.739 120.200 -0.377 0.000 2.208 275 E HA -0.028 4.323 4.350 0.001 0.000 0.193 275 E C 2.512 178.829 176.600 -0.472 0.000 0.988 275 E CA 0.837 56.971 56.400 -0.443 0.000 0.828 275 E CB -0.182 29.153 29.700 -0.610 0.000 0.763 275 E HN 0.394 nan 8.360 nan 0.000 0.478 276 G N 1.355 109.831 108.800 -0.541 0.000 2.494 276 G HA2 0.001 3.961 3.960 0.001 0.000 0.216 276 G HA3 0.001 3.961 3.960 0.001 0.000 0.216 276 G C 1.734 176.533 174.900 -0.168 0.000 1.140 276 G CA 0.551 45.453 45.100 -0.330 0.000 0.801 276 G HN 0.321 nan 8.290 nan 0.000 0.536 277 A N 0.624 123.349 122.820 -0.157 0.000 1.933 277 A HA 0.045 4.365 4.320 0.001 0.000 0.218 277 A C 2.146 179.678 177.584 -0.087 0.000 1.175 277 A CA 1.770 53.745 52.037 -0.103 0.000 0.628 277 A CB -0.255 18.689 19.000 -0.092 0.000 0.814 277 A HN 0.309 nan 8.150 nan 0.000 0.444 278 K N -0.702 119.639 120.400 -0.100 0.000 2.418 278 K HA 0.193 4.514 4.320 0.001 0.000 0.195 278 K C 1.839 178.399 176.600 -0.066 0.000 1.035 278 K CA 0.646 56.889 56.287 -0.074 0.000 1.003 278 K CB -0.086 32.372 32.500 -0.071 0.000 0.793 278 K HN 0.416 nan 8.250 nan 0.000 0.494 279 A N 0.206 122.975 122.820 -0.084 0.000 2.067 279 A HA 0.111 4.431 4.320 0.001 0.000 0.217 279 A C 1.220 178.778 177.584 -0.043 0.000 1.156 279 A CA 1.197 53.200 52.037 -0.057 0.000 0.683 279 A CB -0.083 18.884 19.000 -0.056 0.000 0.808 279 A HN 0.394 nan 8.150 nan 0.000 0.455 280 G N -1.060 107.710 108.800 -0.050 0.000 2.155 280 G HA2 -0.123 3.838 3.960 0.001 0.000 0.135 280 G HA3 -0.123 3.838 3.960 0.001 0.000 0.135 280 G C -0.040 174.836 174.900 -0.041 0.000 1.023 280 G CA -0.165 44.910 45.100 -0.041 0.000 0.688 280 G HN 0.348 nan 8.290 nan 0.000 0.499 281 I N 1.491 122.033 120.570 -0.046 0.000 2.618 281 I HA 0.158 4.329 4.170 0.001 0.000 0.284 281 I C 1.405 177.496 176.117 -0.044 0.000 1.146 281 I CA -0.255 61.019 61.300 -0.043 0.000 1.425 281 I CB 0.390 38.364 38.000 -0.043 0.000 1.383 281 I HN 0.172 nan 8.210 nan 0.000 0.562 282 R N 5.159 125.634 120.500 -0.041 0.000 2.694 282 R HA 0.037 4.377 4.340 0.001 0.000 0.268 282 R C 0.979 177.255 176.300 -0.040 0.000 1.061 282 R CA -0.551 55.525 56.100 -0.040 0.000 1.133 282 R CB 0.622 30.898 30.300 -0.040 0.000 1.020 282 R HN 0.569 nan 8.270 nan 0.000 0.475 283 E N 1.778 121.955 120.200 -0.037 0.000 2.274 283 E HA -0.190 4.161 4.350 0.001 0.000 0.194 283 E C 1.342 177.921 176.600 -0.036 0.000 0.996 283 E CA 0.819 57.197 56.400 -0.037 0.000 0.840 283 E CB 0.217 29.897 29.700 -0.032 0.000 0.772 283 E HN 0.601 nan 8.360 nan 0.000 0.491 284 E N 0.020 120.199 120.200 -0.034 0.000 2.106 284 E HA -0.118 4.233 4.350 0.001 0.000 0.192 284 E C 1.859 178.437 176.600 -0.037 0.000 0.984 284 E CA 0.928 57.308 56.400 -0.033 0.000 0.806 284 E CB 0.194 29.875 29.700 -0.031 0.000 0.750 284 E HN 0.015 nan 8.360 nan 0.000 0.458 285 S N 0.488 116.164 115.700 -0.040 0.000 2.387 285 S HA -0.043 4.428 4.470 0.001 0.000 0.226 285 S C 1.949 176.514 174.600 -0.058 0.000 1.026 285 S CA 0.564 58.736 58.200 -0.046 0.000 0.972 285 S CB -0.077 63.099 63.200 -0.040 0.000 0.814 285 S HN 0.249 nan 8.310 nan 0.000 0.477 286 L N 1.666 122.857 121.223 -0.053 0.000 2.093 286 L HA -0.085 4.256 4.340 0.001 0.000 0.208 286 L C 2.215 179.053 176.870 -0.054 0.000 1.085 286 L CA 0.799 55.605 54.840 -0.057 0.000 0.755 286 L CB -0.584 41.443 42.059 -0.054 0.000 0.904 286 L HN 0.258 nan 8.230 nan 0.000 0.435 287 N N 0.376 119.049 118.700 -0.046 0.000 2.244 287 N HA -0.130 4.611 4.740 0.001 0.000 0.183 287 N C 1.728 177.212 175.510 -0.043 0.000 1.016 287 N CA 1.093 54.119 53.050 -0.039 0.000 0.866 287 N CB 0.045 38.513 38.487 -0.032 0.000 0.980 287 N HN 0.384 nan 8.380 nan 0.000 0.430 288 K N 0.528 120.894 120.400 -0.056 0.000 2.296 288 K HA -0.070 4.251 4.320 0.001 0.000 0.200 288 K C 1.571 178.104 176.600 -0.111 0.000 1.048 288 K CA 0.484 56.727 56.287 -0.073 0.000 0.966 288 K CB 0.156 32.605 32.500 -0.086 0.000 0.754 288 K HN 0.010 nan 8.250 nan 0.000 0.466 289 E N 1.540 121.674 120.200 -0.108 0.000 2.106 289 E HA -0.107 4.243 4.350 0.001 0.000 0.192 289 E C 1.746 178.295 176.600 -0.084 0.000 0.984 289 E CA 1.292 57.619 56.400 -0.121 0.000 0.806 289 E CB 0.117 29.753 29.700 -0.107 0.000 0.750 289 E HN 0.098 nan 8.360 nan 0.000 0.458 290 R N -0.543 119.925 120.500 -0.054 0.000 2.120 290 R HA -0.102 4.239 4.340 0.001 0.000 0.234 290 R C 2.171 178.470 176.300 -0.001 0.000 1.123 290 R CA 0.979 57.062 56.100 -0.029 0.000 0.975 290 R CB -0.296 29.990 30.300 -0.024 0.000 0.866 290 R HN 0.182 nan 8.270 nan 0.000 0.446 291 L N -0.310 120.919 121.223 0.010 0.000 2.042 291 L HA -0.184 4.157 4.340 0.001 0.000 0.210 291 L C 2.141 179.119 176.870 0.181 0.000 1.076 291 L CA 1.594 56.483 54.840 0.081 0.000 0.749 291 L CB -0.351 41.759 42.059 0.085 0.000 0.893 291 L HN -0.017 nan 8.230 nan 0.000 0.432 292 V N -1.604 118.332 119.914 0.036 0.000 2.795 292 V HA 0.094 4.214 4.120 0.001 0.000 0.243 292 V C 2.293 178.301 176.094 -0.143 0.000 1.069 292 V CA 1.081 63.307 62.300 -0.123 0.000 1.089 292 V CB -0.231 31.365 31.823 -0.378 0.000 0.756 292 V HN 0.499 nan 8.190 nan 0.000 0.471 293 G N 0.450 109.186 108.800 -0.107 0.000 2.511 293 G HA2 -0.352 3.609 3.960 0.001 0.000 0.216 293 G HA3 -0.352 3.609 3.960 0.001 0.000 0.216 293 G C 1.535 176.365 174.900 -0.118 0.000 1.218 293 G CA 1.449 46.476 45.100 -0.121 0.000 0.788 293 G HN 0.453 nan 8.290 nan 0.000 0.560 294 K N 0.409 120.775 120.400 -0.057 0.000 2.063 294 K HA -0.065 4.256 4.320 0.001 0.000 0.208 294 K C 2.328 178.879 176.600 -0.082 0.000 1.048 294 K CA 1.643 57.903 56.287 -0.045 0.000 0.928 294 K CB -0.201 32.315 32.500 0.026 0.000 0.713 294 K HN 0.203 nan 8.250 nan 0.000 0.442 295 K N 0.482 120.878 120.400 -0.008 0.000 2.288 295 K HA -0.039 4.281 4.320 0.001 0.000 0.201 295 K C 2.066 178.637 176.600 -0.048 0.000 1.048 295 K CA 1.077 57.394 56.287 0.050 0.000 0.956 295 K CB -0.002 32.670 32.500 0.286 0.000 0.746 295 K HN 0.322 nan 8.250 nan 0.000 0.461 296 Q N 0.419 120.125 119.800 -0.157 0.000 2.049 296 Q HA -0.154 4.186 4.340 0.001 0.000 0.198 296 Q C 1.738 177.602 176.000 -0.227 0.000 0.971 296 Q CA 1.291 56.979 55.803 -0.192 0.000 0.833 296 Q CB 0.023 28.631 28.738 -0.216 0.000 0.896 296 Q HN 0.279 nan 8.270 nan 0.000 0.434 297 R N -0.019 120.207 120.500 -0.455 0.000 2.148 297 R HA -0.058 4.283 4.340 0.001 0.000 0.223 297 R C 1.552 177.363 176.300 -0.815 0.000 1.088 297 R CA 1.115 56.709 56.100 -0.843 0.000 0.985 297 R CB -0.428 28.916 30.300 -1.593 0.000 0.880 297 R HN 0.336 nan 8.270 nan 0.000 0.451 298 E N 1.193 121.054 120.200 -0.564 0.000 2.077 298 E HA -0.125 4.226 4.350 0.001 0.000 0.193 298 E C 1.491 178.125 176.600 0.055 0.000 0.989 298 E CA 1.272 57.619 56.400 -0.089 0.000 0.800 298 E CB -0.029 29.686 29.700 0.025 0.000 0.746 298 E HN 0.366 nan 8.360 nan 0.000 0.452 299 N N -0.031 118.681 118.700 0.019 0.000 2.409 299 N HA -0.096 4.645 4.740 0.001 0.000 0.179 299 N C 1.387 176.949 175.510 0.088 0.000 1.032 299 N CA 0.427 53.513 53.050 0.060 0.000 0.898 299 N CB -0.184 38.331 38.487 0.047 0.000 0.971 299 N HN 0.140 nan 8.380 nan 0.000 0.441 300 F N 1.297 121.208 119.950 -0.066 0.000 2.102 300 F HA -0.098 4.430 4.527 0.001 0.000 0.298 300 F C 2.387 178.244 175.800 0.096 0.000 1.105 300 F CA 1.209 59.198 58.000 -0.019 0.000 1.239 300 F CB -0.180 38.764 39.000 -0.094 0.000 0.991 300 F HN -0.072 nan 8.300 nan 0.000 0.474 301 M N 0.406 120.199 119.600 0.322 0.000 2.117 301 M HA -0.248 4.233 4.480 0.001 0.000 0.262 301 M C 1.982 178.375 176.300 0.153 0.000 1.065 301 M CA 2.283 57.771 55.300 0.313 0.000 1.114 301 M CB -0.480 32.428 32.600 0.513 0.000 1.361 301 M HN 0.284 nan 8.290 nan 0.000 0.408 302 N N 0.223 118.997 118.700 0.124 0.000 2.188 302 N HA -0.044 4.697 4.740 0.001 0.000 0.184 302 N C 1.520 177.046 175.510 0.026 0.000 1.018 302 N CA 1.739 54.834 53.050 0.076 0.000 0.858 302 N CB -0.165 38.369 38.487 0.077 0.000 0.989 302 N HN 0.428 nan 8.380 nan 0.000 0.426 303 A N -0.881 121.938 122.820 -0.001 0.000 1.930 303 A HA -0.135 4.185 4.320 0.001 0.000 0.217 303 A C 2.098 179.656 177.584 -0.042 0.000 1.175 303 A CA 1.620 53.639 52.037 -0.030 0.000 0.627 303 A CB -1.010 17.962 19.000 -0.047 0.000 0.815 303 A HN 0.575 nan 8.150 nan 0.000 0.443 304 H N -0.444 118.509 119.070 -0.195 0.000 2.357 304 H HA 0.041 4.598 4.556 0.001 0.000 0.301 304 H C 2.149 177.431 175.328 -0.078 0.000 1.082 304 H CA 1.870 57.810 56.048 -0.181 0.000 1.342 304 H CB -0.089 29.504 29.762 -0.281 0.000 1.389 304 H HN 0.389 nan 8.280 nan 0.000 0.511 305 R N -0.406 120.029 120.500 -0.109 0.000 2.153 305 R HA 0.106 4.446 4.340 0.001 0.000 0.218 305 R C 2.023 178.263 176.300 -0.101 0.000 1.072 305 R CA 0.894 56.920 56.100 -0.124 0.000 0.990 305 R CB 0.205 30.499 30.300 -0.011 0.000 0.889 305 R HN 0.280 nan 8.270 nan 0.000 0.452 306 R N -1.233 119.226 120.500 -0.068 0.000 2.300 306 R HA 0.150 4.490 4.340 0.001 0.000 0.199 306 R C 0.520 176.784 176.300 -0.060 0.000 0.920 306 R CA 0.654 56.725 56.100 -0.048 0.000 1.046 306 R CB 0.922 31.210 30.300 -0.020 0.000 0.984 306 R HN 0.322 nan 8.270 nan 0.000 0.493 307 G N 0.386 109.131 108.800 -0.091 0.000 2.151 307 G HA2 -0.189 3.772 3.960 0.001 0.000 0.156 307 G HA3 -0.189 3.772 3.960 0.001 0.000 0.156 307 G C -0.021 174.851 174.900 -0.046 0.000 1.017 307 G CA -0.218 44.826 45.100 -0.093 0.000 0.686 307 G HN 0.422 nan 8.290 nan 0.000 0.503 308 A N 0.024 122.826 122.820 -0.031 0.000 2.371 308 A HA 0.730 5.051 4.320 0.001 0.000 0.257 308 A C 0.742 178.335 177.584 0.015 0.000 1.089 308 A CA -0.290 51.742 52.037 -0.008 0.000 0.794 308 A CB 0.306 19.299 19.000 -0.012 0.000 1.029 308 A HN 0.850 nan 8.150 nan 0.000 0.488 309 I N 2.233 122.815 120.570 0.021 0.000 2.581 309 I HA 0.050 4.221 4.170 0.001 0.000 0.285 309 I C -0.350 175.787 176.117 0.035 0.000 1.129 309 I CA 0.909 62.231 61.300 0.037 0.000 1.397 309 I CB -0.124 37.896 38.000 0.034 0.000 1.399 309 I HN 0.375 nan 8.210 nan 0.000 0.537 310 I N 6.301 126.899 120.570 0.046 0.000 2.389 310 I HA 0.281 4.452 4.170 0.001 0.000 0.288 310 I C 0.479 176.657 176.117 0.101 0.000 0.999 310 I CA -0.527 60.800 61.300 0.045 0.000 1.129 310 I CB 1.791 39.766 38.000 -0.042 0.000 1.288 310 I HN 0.563 nan 8.210 nan 0.000 0.444 311 T N 1.661 116.283 114.554 0.115 0.000 2.881 311 T HA 0.402 4.753 4.350 0.001 0.000 0.278 311 T C -0.354 174.480 174.700 0.223 0.000 0.982 311 T CA -0.517 61.677 62.100 0.156 0.000 0.989 311 T CB 1.414 70.354 68.868 0.120 0.000 1.058 311 T HN 0.279 nan 8.240 nan 0.000 0.529 312 F N 1.786 121.797 119.950 0.101 0.000 2.509 312 F HA 0.524 5.051 4.527 0.001 0.000 0.350 312 F C 0.646 176.504 175.800 0.097 0.000 1.220 312 F CA -0.353 57.702 58.000 0.092 0.000 1.151 312 F CB -0.590 38.475 39.000 0.107 0.000 1.379 312 F HN 0.856 nan 8.300 nan 0.000 0.610 313 G N 2.410 111.144 108.800 -0.111 0.000 2.416 313 G HA2 0.426 4.387 3.960 0.001 0.000 0.329 313 G HA3 0.426 4.387 3.960 0.001 0.000 0.329 313 G C 0.290 175.003 174.900 -0.311 0.000 1.173 313 G CA -0.138 44.897 45.100 -0.108 0.000 0.929 313 G HN 0.549 nan 8.290 nan 0.000 0.475 314 T N -1.997 112.441 114.554 -0.193 0.000 2.955 314 T HA 0.152 4.503 4.350 0.001 0.000 0.251 314 T C 0.685 175.445 174.700 0.099 0.000 1.002 314 T CA 0.686 62.729 62.100 -0.096 0.000 0.970 314 T CB 0.167 69.067 68.868 0.054 0.000 1.091 314 T HN 0.477 nan 8.240 nan 0.000 0.495 315 D N 2.074 122.509 120.400 0.058 0.000 2.697 315 D HA -0.132 4.509 4.640 0.001 0.000 0.238 315 D C 0.265 176.509 176.300 -0.093 0.000 1.152 315 D CA 0.751 54.840 54.000 0.148 0.000 0.666 315 D CB -1.351 39.516 40.800 0.112 0.000 1.037 315 D HN 0.879 nan 8.370 nan 0.000 0.423 316 A N -0.429 122.176 122.820 -0.358 0.000 2.462 316 A HA 0.542 4.862 4.320 0.001 0.000 0.243 316 A C 1.776 178.849 177.584 -0.851 0.000 1.076 316 A CA 1.288 52.657 52.037 -1.113 0.000 0.773 316 A CB 0.672 19.165 19.000 -0.844 0.000 1.010 316 A HN 1.160 nan 8.150 nan 0.000 0.493 317 G N 0.870 108.899 108.800 -1.284 0.000 2.424 317 G HA2 -0.245 3.716 3.960 0.001 0.000 0.207 317 G HA3 -0.245 3.716 3.960 0.001 0.000 0.207 317 G C 1.033 175.664 174.900 -0.449 0.000 1.061 317 G CA 0.353 45.054 45.100 -0.665 0.000 0.657 317 G HN 0.627 nan 8.290 nan 0.000 0.508 318 I N 1.614 121.954 120.570 -0.384 0.000 2.133 318 I HA 0.153 4.324 4.170 0.001 0.000 0.238 318 I C 1.951 177.807 176.117 -0.435 0.000 1.074 318 I CA 1.476 62.628 61.300 -0.246 0.000 1.342 318 I CB -0.488 37.460 38.000 -0.087 0.000 1.053 318 I HN 0.394 nan 8.210 nan 0.000 0.404 319 F N 0.799 120.299 119.950 -0.751 0.000 2.352 319 F HA 0.323 4.851 4.527 0.001 0.000 0.304 319 F C 0.210 175.644 175.800 -0.610 0.000 1.215 319 F CA -1.240 56.061 58.000 -1.164 0.000 1.121 319 F CB -0.187 38.210 39.000 -1.006 0.000 1.329 319 F HN -0.106 nan 8.300 nan 0.000 0.528 320 D N 0.708 120.961 120.400 -0.246 0.000 2.383 320 D HA 0.012 4.652 4.640 0.001 0.000 0.252 320 D C -0.003 176.161 176.300 -0.228 0.000 1.166 320 D CA 0.193 54.091 54.000 -0.169 0.000 0.879 320 D CB 0.163 41.000 40.800 0.061 0.000 1.164 320 D HN 0.479 nan 8.370 nan 0.000 0.462 321 H N 0.811 119.764 119.070 -0.195 0.000 2.964 321 H HA 0.158 4.714 4.556 0.001 0.000 0.328 321 H C 1.567 176.889 175.328 -0.010 0.000 1.030 321 H CA 1.191 57.148 56.048 -0.151 0.000 1.445 321 H CB 1.073 30.768 29.762 -0.112 0.000 1.449 321 H HN 0.822 nan 8.280 nan 0.000 0.581 322 G N 3.687 112.572 108.800 0.143 0.000 2.218 322 G HA2 -0.213 3.748 3.960 0.001 0.000 0.216 322 G HA3 -0.213 3.748 3.960 0.001 0.000 0.216 322 G C 0.514 175.527 174.900 0.188 0.000 0.994 322 G CA 0.072 45.268 45.100 0.160 0.000 0.637 322 G HN 0.554 nan 8.290 nan 0.000 0.505 323 D N 0.689 121.223 120.400 0.223 0.000 2.424 323 D HA 0.182 4.823 4.640 0.001 0.000 0.220 323 D C 1.691 178.123 176.300 0.220 0.000 1.150 323 D CA -0.125 54.012 54.000 0.228 0.000 0.831 323 D CB -0.062 40.892 40.800 0.256 0.000 0.981 323 D HN 0.382 nan 8.370 nan 0.000 0.500 324 N N 1.147 119.986 118.700 0.232 0.000 2.289 324 N HA -0.115 4.626 4.740 0.001 0.000 0.184 324 N C 1.646 177.262 175.510 0.176 0.000 1.016 324 N CA 0.869 54.011 53.050 0.154 0.000 0.872 324 N CB -0.141 38.122 38.487 -0.374 0.000 0.973 324 N HN 0.116 nan 8.380 nan 0.000 0.433 325 A N 0.544 123.558 122.820 0.324 0.000 2.235 325 A HA 0.003 4.324 4.320 0.001 0.000 0.208 325 A C 1.717 179.409 177.584 0.179 0.000 1.172 325 A CA 0.536 52.805 52.037 0.386 0.000 0.786 325 A CB -0.259 19.093 19.000 0.585 0.000 0.804 325 A HN 0.164 nan 8.150 nan 0.000 0.479 326 K N -0.625 119.689 120.400 -0.144 0.000 2.288 326 K HA -0.127 4.194 4.320 0.001 0.000 0.201 326 K C 1.966 178.372 176.600 -0.323 0.000 1.048 326 K CA 1.153 57.231 56.287 -0.348 0.000 0.956 326 K CB -0.017 31.976 32.500 -0.846 0.000 0.746 326 K HN 0.658 nan 8.250 nan 0.000 0.461 327 Q N -0.088 119.481 119.800 -0.386 0.000 2.369 327 Q HA -0.095 4.245 4.340 0.001 0.000 0.206 327 Q C 1.319 177.416 176.000 0.161 0.000 0.963 327 Q CA 0.729 56.416 55.803 -0.194 0.000 0.894 327 Q CB 0.089 28.561 28.738 -0.443 0.000 0.965 327 Q HN 0.152 nan 8.270 nan 0.000 0.475 328 F N 0.221 120.368 119.950 0.329 0.000 2.095 328 F HA -0.203 4.324 4.527 0.001 0.000 0.298 328 F C 2.361 178.269 175.800 0.180 0.000 1.104 328 F CA 1.303 59.461 58.000 0.262 0.000 1.232 328 F CB -0.917 38.169 39.000 0.143 0.000 0.987 328 F HN 0.168 nan 8.300 nan 0.000 0.475 329 A N -1.429 121.587 122.820 0.327 0.000 1.969 329 A HA -0.197 4.124 4.320 0.001 0.000 0.218 329 A C 2.011 179.665 177.584 0.115 0.000 1.169 329 A CA 1.238 53.374 52.037 0.165 0.000 0.635 329 A CB -1.319 17.724 19.000 0.072 0.000 0.810 329 A HN 0.454 nan 8.150 nan 0.000 0.445 330 Y N -0.907 119.455 120.300 0.104 0.000 2.293 330 Y HA -0.083 4.468 4.550 0.001 0.000 0.291 330 Y C 2.505 178.487 175.900 0.136 0.000 1.137 330 Y CA 1.553 59.728 58.100 0.125 0.000 1.202 330 Y CB -0.230 38.279 38.460 0.082 0.000 0.990 330 Y HN 0.222 nan 8.280 nan 0.000 0.537 331 M N -0.842 118.922 119.600 0.273 0.000 2.236 331 M HA -0.121 4.360 4.480 0.001 0.000 0.266 331 M C 2.270 178.763 176.300 0.322 0.000 1.070 331 M CA 1.205 56.664 55.300 0.265 0.000 1.137 331 M CB -0.173 32.635 32.600 0.347 0.000 1.378 331 M HN 0.273 nan 8.290 nan 0.000 0.426 332 V N -2.194 117.863 119.914 0.239 0.000 2.515 332 V HA -0.159 3.962 4.120 0.001 0.000 0.250 332 V C 1.575 177.735 176.094 0.109 0.000 1.058 332 V CA 1.823 64.221 62.300 0.163 0.000 1.064 332 V CB -0.804 31.086 31.823 0.112 0.000 0.675 332 V HN 0.427 nan 8.190 nan 0.000 0.461 333 E N -0.614 119.627 120.200 0.069 0.000 2.208 333 E HA -0.088 4.263 4.350 0.001 0.000 0.193 333 E C 1.004 177.497 176.600 -0.178 0.000 0.988 333 E CA 1.328 57.668 56.400 -0.100 0.000 0.828 333 E CB -0.075 29.510 29.700 -0.193 0.000 0.763 333 E HN 0.850 nan 8.360 nan 0.000 0.478 334 W N -0.473 120.910 121.300 0.137 0.000 2.616 334 W HA 0.348 5.008 4.660 0.001 0.000 0.419 334 W C 0.776 177.509 176.519 0.357 0.000 0.835 334 W CA 0.275 57.759 57.345 0.231 0.000 2.483 334 W CB 1.106 30.688 29.460 0.203 0.000 1.289 334 W HN 0.140 nan 8.180 nan 0.000 0.755 335 G N -0.465 108.557 108.800 0.371 0.000 2.231 335 G HA2 -0.235 3.726 3.960 0.001 0.000 0.206 335 G HA3 -0.235 3.726 3.960 0.001 0.000 0.206 335 G C 0.331 175.402 174.900 0.285 0.000 0.996 335 G CA -0.640 44.644 45.100 0.306 0.000 0.645 335 G HN 0.084 nan 8.290 nan 0.000 0.498 336 M N 2.161 121.868 119.600 0.178 0.000 2.247 336 M HA 0.443 4.924 4.480 0.001 0.000 0.326 336 M C 1.329 177.708 176.300 0.131 0.000 1.134 336 M CA 0.320 55.642 55.300 0.037 0.000 1.136 336 M CB 0.927 33.496 32.600 -0.051 0.000 1.454 336 M HN 0.401 nan 8.290 nan 0.000 0.467 337 T N -1.438 113.195 114.554 0.133 0.000 2.882 337 T HA 0.269 4.620 4.350 0.001 0.000 0.287 337 T C -2.135 172.612 174.700 0.079 0.000 1.014 337 T CA -1.689 60.468 62.100 0.096 0.000 1.049 337 T CB 0.805 69.723 68.868 0.084 0.000 1.001 337 T HN 0.361 nan 8.240 nan 0.000 0.525 338 P HA -0.160 nan 4.420 nan 0.000 0.218 338 P C 1.661 178.960 177.300 -0.003 0.000 1.154 338 P CA 0.638 63.750 63.100 0.020 0.000 0.872 338 P CB -0.080 31.617 31.700 -0.006 0.000 0.790 339 L N 0.218 121.444 121.223 0.005 0.000 1.994 339 L HA -0.170 4.171 4.340 0.001 0.000 0.208 339 L C 2.074 178.960 176.870 0.026 0.000 1.071 339 L CA 1.964 56.804 54.840 -0.001 0.000 0.745 339 L CB -1.433 40.629 42.059 0.005 0.000 0.892 339 L HN -0.055 nan 8.230 nan 0.000 0.431 340 E N -0.575 119.663 120.200 0.063 0.000 2.153 340 E HA -0.197 4.154 4.350 0.001 0.000 0.194 340 E C 2.134 178.796 176.600 0.104 0.000 0.988 340 E CA 0.949 57.404 56.400 0.091 0.000 0.811 340 E CB -0.248 29.530 29.700 0.130 0.000 0.746 340 E HN 0.682 nan 8.360 nan 0.000 0.466 341 A N 1.084 123.980 122.820 0.128 0.000 1.877 341 A HA -0.165 4.155 4.320 0.001 0.000 0.216 341 A C 2.129 179.859 177.584 0.244 0.000 1.186 341 A CA 1.094 53.279 52.037 0.247 0.000 0.620 341 A CB -0.485 18.697 19.000 0.303 0.000 0.822 341 A HN 0.147 nan 8.150 nan 0.000 0.443 342 I N -0.736 119.856 120.570 0.037 0.000 2.439 342 I HA -0.252 3.918 4.170 0.001 0.000 0.251 342 I C 2.679 178.798 176.117 0.003 0.000 1.139 342 I CA 1.088 62.341 61.300 -0.078 0.000 1.438 342 I CB -0.465 37.405 38.000 -0.217 0.000 1.085 342 I HN 0.409 nan 8.210 nan 0.000 0.427 343 Q N 0.954 120.774 119.800 0.032 0.000 2.084 343 Q HA -0.180 4.161 4.340 0.001 0.000 0.202 343 Q C 2.464 178.505 176.000 0.069 0.000 0.978 343 Q CA 1.721 57.549 55.803 0.043 0.000 0.844 343 Q CB -0.282 28.486 28.738 0.051 0.000 0.898 343 Q HN 0.588 nan 8.270 nan 0.000 0.426 344 A N -0.036 122.858 122.820 0.122 0.000 2.125 344 A HA -0.110 4.210 4.320 0.001 0.000 0.219 344 A C 1.960 179.654 177.584 0.184 0.000 1.156 344 A CA 1.511 53.648 52.037 0.167 0.000 0.671 344 A CB -0.154 18.995 19.000 0.248 0.000 0.794 344 A HN 0.223 nan 8.150 nan 0.000 0.459 345 S N -2.014 113.764 115.700 0.130 0.000 2.578 345 S HA 0.153 4.623 4.470 0.001 0.000 0.231 345 S C 1.223 175.822 174.600 -0.001 0.000 0.994 345 S CA 0.907 59.143 58.200 0.059 0.000 0.956 345 S CB -0.156 62.990 63.200 -0.089 0.000 0.870 345 S HN 0.776 nan 8.310 nan 0.000 0.494 346 T N -0.239 114.310 114.554 -0.010 0.000 3.451 346 T HA 0.244 4.595 4.350 0.001 0.000 0.201 346 T C 1.614 176.298 174.700 -0.027 0.000 0.965 346 T CA 0.476 62.561 62.100 -0.025 0.000 1.088 346 T CB -0.931 67.926 68.868 -0.017 0.000 1.251 346 T HN 0.249 nan 8.240 nan 0.000 0.325 347 I N 0.506 121.077 120.570 0.001 0.000 2.500 347 I HA 0.315 4.486 4.170 0.001 0.000 0.252 347 I C 2.394 178.507 176.117 -0.007 0.000 1.142 347 I CA 1.010 62.320 61.300 0.017 0.000 1.451 347 I CB -0.437 37.585 38.000 0.036 0.000 1.093 347 I HN 0.037 nan 8.210 nan 0.000 0.430 348 K N 1.415 121.810 120.400 -0.009 0.000 2.155 348 K HA -0.043 4.278 4.320 0.001 0.000 0.203 348 K C 2.199 178.753 176.600 -0.077 0.000 1.052 348 K CA 1.896 58.178 56.287 -0.009 0.000 0.948 348 K CB -0.506 32.015 32.500 0.034 0.000 0.728 348 K HN 0.607 nan 8.250 nan 0.000 0.448 349 T N -1.576 112.873 114.554 -0.174 0.000 2.857 349 T HA -0.019 4.332 4.350 0.001 0.000 0.266 349 T C 2.069 176.371 174.700 -0.663 0.000 1.048 349 T CA 0.941 62.742 62.100 -0.497 0.000 1.139 349 T CB -0.394 68.075 68.868 -0.666 0.000 0.874 349 T HN 0.096 nan 8.240 nan 0.000 0.455 350 A N 2.023 124.636 122.820 -0.345 0.000 1.902 350 A HA -0.071 4.250 4.320 0.001 0.000 0.217 350 A C 2.621 180.182 177.584 -0.039 0.000 1.181 350 A CA 2.138 54.079 52.037 -0.160 0.000 0.623 350 A CB -1.511 17.468 19.000 -0.035 0.000 0.818 350 A HN 0.558 nan 8.150 nan 0.000 0.443 351 T N 0.121 114.658 114.554 -0.029 0.000 2.788 351 T HA -0.127 4.224 4.350 0.001 0.000 0.268 351 T C 1.815 176.541 174.700 0.044 0.000 1.044 351 T CA 1.416 63.525 62.100 0.015 0.000 1.139 351 T CB -0.370 68.507 68.868 0.016 0.000 0.867 351 T HN 0.317 nan 8.240 nan 0.000 0.454 352 L N 0.522 121.766 121.223 0.034 0.000 2.046 352 L HA 0.031 4.372 4.340 0.001 0.000 0.208 352 L C 1.814 178.861 176.870 0.294 0.000 1.077 352 L CA 1.758 56.676 54.840 0.131 0.000 0.747 352 L CB -0.893 41.244 42.059 0.129 0.000 0.896 352 L HN 0.113 nan 8.230 nan 0.000 0.432 353 F N 0.620 120.592 119.950 0.036 0.000 2.367 353 F HA 0.268 4.796 4.527 0.001 0.000 0.298 353 F C 2.130 177.940 175.800 0.017 0.000 1.094 353 F CA 0.463 58.481 58.000 0.029 0.000 1.409 353 F CB -1.157 37.865 39.000 0.036 0.000 1.064 353 F HN 0.292 nan 8.300 nan 0.000 0.528 354 G N 0.850 109.770 108.800 0.200 0.000 2.132 354 G HA2 -0.282 3.679 3.960 0.001 0.000 0.228 354 G HA3 -0.282 3.679 3.960 0.001 0.000 0.228 354 G C 0.123 175.070 174.900 0.078 0.000 1.000 354 G CA 0.002 45.162 45.100 0.100 0.000 0.693 354 G HN 0.300 nan 8.290 nan 0.000 0.515 355 I N 0.845 121.477 120.570 0.103 0.000 2.321 355 I HA 0.376 4.547 4.170 0.001 0.000 0.291 355 I C 0.566 176.674 176.117 -0.014 0.000 0.998 355 I CA -0.756 60.577 61.300 0.056 0.000 1.227 355 I CB 1.239 39.301 38.000 0.105 0.000 1.368 355 I HN 0.070 nan 8.210 nan 0.000 0.466 356 E N 5.666 125.827 120.200 -0.064 0.000 2.383 356 E HA 0.150 4.500 4.350 0.001 0.000 0.264 356 E C -0.084 176.343 176.600 -0.289 0.000 1.050 356 E CA -0.041 56.262 56.400 -0.162 0.000 0.896 356 E CB 0.355 29.973 29.700 -0.138 0.000 0.982 356 E HN 0.534 nan 8.360 nan 0.000 0.424 357 N N 0.783 119.099 118.700 -0.639 0.000 2.776 357 N HA -0.182 4.558 4.740 0.001 0.000 0.249 357 N C -0.701 174.497 175.510 -0.520 0.000 1.111 357 N CA 1.248 53.647 53.050 -1.085 0.000 0.711 357 N CB -1.931 36.193 38.487 -0.606 0.000 1.065 357 N HN 0.487 nan 8.380 nan 0.000 0.556 358 I N -6.305 114.134 120.570 -0.218 0.000 3.108 358 I HA 0.815 4.986 4.170 0.001 0.000 0.312 358 I C 1.394 177.677 176.117 0.277 0.000 1.095 358 I CA -0.190 61.175 61.300 0.109 0.000 1.000 358 I CB 1.826 39.871 38.000 0.075 0.000 1.229 358 I HN -0.033 nan 8.210 nan 0.000 0.454 359 G N 1.129 110.062 108.800 0.222 0.000 2.194 359 G HA2 -0.192 3.769 3.960 0.001 0.000 0.236 359 G HA3 -0.192 3.769 3.960 0.001 0.000 0.236 359 G C -0.061 174.908 174.900 0.116 0.000 0.987 359 G CA 0.093 45.278 45.100 0.141 0.000 0.635 359 G HN 0.791 nan 8.290 nan 0.000 0.520 360 Q N -0.906 118.977 119.800 0.139 0.000 2.389 360 Q HA 0.621 4.962 4.340 0.001 0.000 0.277 360 Q C -0.443 175.456 176.000 -0.167 0.000 1.082 360 Q CA -0.981 54.755 55.803 -0.111 0.000 0.810 360 Q CB 2.033 30.518 28.738 -0.422 0.000 1.374 360 Q HN 0.276 nan 8.270 nan 0.000 0.422 361 I N 2.299 122.762 120.570 -0.179 0.000 2.278 361 I HA 0.204 4.375 4.170 0.001 0.000 0.300 361 I C -0.096 175.789 176.117 -0.388 0.000 1.174 361 I CA 0.369 61.495 61.300 -0.290 0.000 1.347 361 I CB -0.146 37.595 38.000 -0.431 0.000 1.473 361 I HN 0.189 nan 8.210 nan 0.000 0.595 362 K N 4.198 124.338 120.400 -0.433 0.000 2.477 362 K HA 0.433 4.754 4.320 0.001 0.000 0.255 362 K C -0.635 175.847 176.600 -0.197 0.000 0.952 362 K CA -0.803 55.220 56.287 -0.441 0.000 0.826 362 K CB 1.900 33.852 32.500 -0.913 0.000 1.331 362 K HN 0.325 nan 8.250 nan 0.000 0.437 363 E N 0.317 120.466 120.200 -0.086 0.000 2.376 363 E HA 0.122 4.472 4.350 0.001 0.000 0.266 363 E C 0.576 177.264 176.600 0.146 0.000 1.009 363 E CA 1.176 57.589 56.400 0.021 0.000 0.902 363 E CB 0.664 30.371 29.700 0.012 0.000 0.972 363 E HN 0.869 nan 8.360 nan 0.000 0.439 364 G N 3.289 112.185 108.800 0.160 0.000 2.279 364 G HA2 -0.291 3.670 3.960 0.001 0.000 0.223 364 G HA3 -0.291 3.670 3.960 0.001 0.000 0.223 364 G C 0.106 175.142 174.900 0.225 0.000 1.015 364 G CA -0.472 44.739 45.100 0.185 0.000 0.621 364 G HN 0.495 nan 8.290 nan 0.000 0.506 365 F N 1.767 121.714 119.950 -0.005 0.000 2.403 365 F HA 0.474 5.002 4.527 0.002 0.000 0.320 365 F C 0.873 176.677 175.800 0.006 0.000 1.176 365 F CA -0.642 57.358 58.000 0.001 0.000 1.206 365 F CB 0.531 39.526 39.000 -0.007 0.000 1.235 365 F HN -0.072 nan 8.300 nan 0.000 0.565 366 D N 0.849 121.337 120.400 0.147 0.000 2.414 366 D HA 0.201 4.842 4.640 0.001 0.000 0.242 366 D C -0.179 176.193 176.300 0.120 0.000 1.129 366 D CA 0.103 54.163 54.000 0.099 0.000 0.885 366 D CB 1.138 41.975 40.800 0.063 0.000 1.198 366 D HN 0.508 nan 8.370 nan 0.000 0.437 367 A N 2.672 125.553 122.820 0.101 0.000 3.063 367 A HA 0.125 4.445 4.320 0.001 0.000 0.263 367 A C -0.526 177.121 177.584 0.105 0.000 1.736 367 A CA -0.358 51.740 52.037 0.103 0.000 1.408 367 A CB -0.330 18.738 19.000 0.113 0.000 1.108 367 A HN 0.247 nan 8.150 nan 0.000 0.621 368 D N 1.252 121.710 120.400 0.096 0.000 2.473 368 D HA 0.499 5.140 4.640 0.001 0.000 0.226 368 D C -0.626 175.716 176.300 0.070 0.000 1.089 368 D CA 0.417 54.466 54.000 0.082 0.000 0.883 368 D CB 0.888 41.735 40.800 0.078 0.000 1.029 368 D HN 0.379 nan 8.370 nan 0.000 0.517 369 I N 1.556 122.175 120.570 0.082 0.000 2.499 369 I HA 0.267 4.438 4.170 0.001 0.000 0.288 369 I C -0.675 175.523 176.117 0.136 0.000 1.048 369 I CA -0.902 60.468 61.300 0.117 0.000 1.062 369 I CB 2.539 40.643 38.000 0.174 0.000 1.238 369 I HN -0.098 nan 8.210 nan 0.000 0.426 370 V N 5.006 124.991 119.914 0.119 0.000 2.417 370 V HA 0.631 4.752 4.120 0.001 0.000 0.291 370 V C 0.444 176.658 176.094 0.199 0.000 1.024 370 V CA -0.528 61.846 62.300 0.123 0.000 0.861 370 V CB 1.696 33.519 31.823 -0.000 0.000 0.985 370 V HN 0.848 nan 8.190 nan 0.000 0.436 371 G N 2.979 111.990 108.800 0.352 0.000 2.348 371 G HA2 0.593 4.554 3.960 0.001 0.000 0.312 371 G HA3 0.593 4.554 3.960 0.001 0.000 0.312 371 G C -1.164 173.806 174.900 0.117 0.000 1.126 371 G CA -0.364 44.858 45.100 0.202 0.000 0.865 371 G HN 0.604 nan 8.290 nan 0.000 0.474 372 V N 2.968 122.907 119.914 0.042 0.000 2.962 372 V HA 0.436 4.557 4.120 0.001 0.000 0.313 372 V C 0.693 176.787 176.094 -0.000 0.000 1.099 372 V CA -0.725 61.584 62.300 0.015 0.000 0.971 372 V CB 2.048 33.860 31.823 -0.019 0.000 1.028 372 V HN 0.721 nan 8.190 nan 0.000 0.430 373 I N 1.856 122.426 120.570 0.000 0.000 2.206 373 I HA 0.092 4.262 4.170 0.001 0.000 0.239 373 I C 1.034 177.142 176.117 -0.015 0.000 1.078 373 I CA 0.798 62.096 61.300 -0.004 0.000 1.367 373 I CB 0.061 38.063 38.000 0.005 0.000 1.078 373 I HN 0.653 nan 8.210 nan 0.000 0.413 374 E N 0.929 121.118 120.200 -0.019 0.000 2.267 374 E HA 0.131 4.482 4.350 0.001 0.000 0.258 374 E C -0.219 176.359 176.600 -0.037 0.000 1.074 374 E CA -0.841 55.544 56.400 -0.026 0.000 0.915 374 E CB 0.475 30.162 29.700 -0.023 0.000 1.186 374 E HN 0.043 nan 8.360 nan 0.000 0.439 375 N N 2.473 121.149 118.700 -0.041 0.000 2.434 375 N HA -0.016 4.724 4.740 0.001 0.000 0.268 375 N C -1.770 173.704 175.510 -0.060 0.000 1.256 375 N CA -1.242 51.777 53.050 -0.051 0.000 0.914 375 N CB 0.692 39.150 38.487 -0.047 0.000 1.088 375 N HN 0.228 nan 8.380 nan 0.000 0.478 376 P HA -0.056 nan 4.420 nan 0.000 0.237 376 P C 1.188 178.425 177.300 -0.105 0.000 1.178 376 P CA 0.397 63.430 63.100 -0.112 0.000 0.766 376 P CB 0.542 32.144 31.700 -0.163 0.000 0.876 377 L N -0.784 120.391 121.223 -0.080 0.000 2.375 377 L HA 0.143 4.483 4.340 0.001 0.000 0.215 377 L C 2.535 179.379 176.870 -0.043 0.000 1.108 377 L CA 1.015 55.819 54.840 -0.061 0.000 0.830 377 L CB -1.007 41.020 42.059 -0.054 0.000 0.959 377 L HN -0.079 nan 8.230 nan 0.000 0.457 378 A N -0.787 122.007 122.820 -0.043 0.000 1.862 378 A HA 0.023 4.343 4.320 0.001 0.000 0.211 378 A C 1.032 178.599 177.584 -0.029 0.000 1.220 378 A CA 0.733 52.750 52.037 -0.032 0.000 0.616 378 A CB -0.230 18.751 19.000 -0.031 0.000 0.878 378 A HN 0.373 nan 8.150 nan 0.000 0.453 379 N N -0.596 118.084 118.700 -0.033 0.000 2.569 379 N HA 0.338 5.078 4.740 0.001 0.000 0.254 379 N C -0.084 175.402 175.510 -0.039 0.000 1.004 379 N CA -0.384 52.650 53.050 -0.026 0.000 0.904 379 N CB 0.822 39.297 38.487 -0.018 0.000 1.165 379 N HN 0.234 nan 8.380 nan 0.000 0.513 380 I N 2.550 123.097 120.570 -0.037 0.000 2.830 380 I HA 0.014 4.185 4.170 0.001 0.000 0.263 380 I C 1.258 177.357 176.117 -0.030 0.000 1.230 380 I CA 0.752 62.013 61.300 -0.067 0.000 1.480 380 I CB 0.219 38.193 38.000 -0.042 0.000 1.095 380 I HN 0.442 nan 8.210 nan 0.000 0.455 381 R N -0.247 120.260 120.500 0.012 0.000 2.363 381 R HA 0.038 4.379 4.340 0.001 0.000 0.236 381 R C 1.508 177.826 176.300 0.031 0.000 0.966 381 R CA 0.867 56.994 56.100 0.044 0.000 1.100 381 R CB -0.261 30.067 30.300 0.046 0.000 1.125 381 R HN 0.456 nan 8.270 nan 0.000 0.514 382 T N -2.607 111.947 114.554 0.001 0.000 3.081 382 T HA 0.092 4.443 4.350 0.001 0.000 0.255 382 T C 1.653 176.355 174.700 0.003 0.000 1.113 382 T CA 0.130 62.232 62.100 0.003 0.000 1.082 382 T CB 0.081 68.941 68.868 -0.012 0.000 0.939 382 T HN 0.157 nan 8.240 nan 0.000 0.506 383 L N 0.726 121.938 121.223 -0.018 0.000 2.362 383 L HA 0.067 4.408 4.340 0.001 0.000 0.219 383 L C 2.330 179.279 176.870 0.130 0.000 1.134 383 L CA 1.061 55.899 54.840 -0.005 0.000 0.807 383 L CB -0.605 41.355 42.059 -0.165 0.000 0.927 383 L HN 0.357 nan 8.230 nan 0.000 0.447 384 E N 0.020 120.301 120.200 0.135 0.000 2.511 384 E HA -0.096 4.254 4.350 0.001 0.000 0.196 384 E C 0.840 177.508 176.600 0.112 0.000 1.066 384 E CA 0.342 56.828 56.400 0.143 0.000 0.871 384 E CB 0.209 29.977 29.700 0.115 0.000 0.863 384 E HN 0.434 nan 8.360 nan 0.000 0.520 385 E N 0.571 120.824 120.200 0.087 0.000 2.921 385 E HA 0.040 4.391 4.350 0.001 0.000 0.203 385 E C -0.405 176.234 176.600 0.065 0.000 0.975 385 E CA -0.113 56.330 56.400 0.071 0.000 1.225 385 E CB 1.277 31.009 29.700 0.054 0.000 1.048 385 E HN 0.049 nan 8.360 nan 0.000 0.477 386 V N -0.997 118.959 119.914 0.070 0.000 2.788 386 V HA 0.153 4.274 4.120 0.001 0.000 0.307 386 V C 0.856 176.997 176.094 0.078 0.000 1.069 386 V CA 0.857 63.194 62.300 0.063 0.000 1.173 386 V CB 1.302 33.155 31.823 0.051 0.000 0.925 386 V HN 0.170 nan 8.190 nan 0.000 0.492 387 A N 3.972 126.851 122.820 0.099 0.000 2.288 387 A HA 0.592 4.913 4.320 0.001 0.000 0.216 387 A C 0.284 177.985 177.584 0.196 0.000 1.199 387 A CA 0.122 52.229 52.037 0.116 0.000 0.891 387 A CB 0.013 19.069 19.000 0.092 0.000 0.923 387 A HN 1.294 nan 8.150 nan 0.000 0.500 388 F N -0.464 119.492 119.950 0.011 0.000 2.588 388 F HA 0.563 5.090 4.527 0.001 0.000 0.318 388 F C -1.659 174.155 175.800 0.024 0.000 1.155 388 F CA -0.885 57.121 58.000 0.009 0.000 0.967 388 F CB 1.806 40.799 39.000 -0.011 0.000 1.236 388 F HN -0.189 nan 8.300 nan 0.000 0.455 389 V N 7.411 126.983 119.914 -0.570 0.000 2.531 389 V HA 0.506 4.627 4.120 0.001 0.000 0.301 389 V C -0.548 175.186 176.094 -0.601 0.000 1.034 389 V CA -0.600 61.459 62.300 -0.402 0.000 0.865 389 V CB 1.801 33.558 31.823 -0.109 0.000 0.995 389 V HN 0.895 nan 8.190 nan 0.000 0.424 390 M N 4.858 124.223 119.600 -0.392 0.000 2.393 390 M HA 0.588 5.069 4.480 0.001 0.000 0.316 390 M C -1.021 175.318 176.300 0.065 0.000 1.087 390 M CA -0.560 54.652 55.300 -0.146 0.000 0.937 390 M CB 1.760 34.323 32.600 -0.063 0.000 1.668 390 M HN 0.625 nan 8.290 nan 0.000 0.438 391 K N 4.190 124.713 120.400 0.206 0.000 2.578 391 K HA 0.257 4.578 4.320 0.001 0.000 0.250 391 K C -0.917 175.812 176.600 0.214 0.000 0.955 391 K CA -0.055 56.347 56.287 0.191 0.000 0.825 391 K CB 1.043 33.620 32.500 0.129 0.000 1.151 391 K HN 0.886 nan 8.250 nan 0.000 0.432 392 E N 2.347 122.632 120.200 0.141 0.000 2.360 392 E HA -0.265 4.086 4.350 0.001 0.000 0.238 392 E C 0.444 177.121 176.600 0.128 0.000 1.186 392 E CA 0.710 57.182 56.400 0.121 0.000 0.719 392 E CB -1.508 28.256 29.700 0.106 0.000 1.236 392 E HN 1.165 nan 8.360 nan 0.000 0.386 393 G N -0.124 108.764 108.800 0.147 0.000 2.159 393 G HA2 -0.359 3.602 3.960 0.001 0.000 0.256 393 G HA3 -0.359 3.602 3.960 0.001 0.000 0.256 393 G C 0.087 175.126 174.900 0.231 0.000 0.977 393 G CA 0.722 45.938 45.100 0.192 0.000 0.652 393 G HN 0.255 nan 8.290 nan 0.000 0.531 394 K N 0.129 120.605 120.400 0.128 0.000 2.292 394 K HA 0.596 4.916 4.320 0.001 0.000 0.257 394 K C -0.150 176.309 176.600 -0.234 0.000 0.940 394 K CA -0.845 55.422 56.287 -0.033 0.000 0.811 394 K CB 2.822 35.237 32.500 -0.142 0.000 1.120 394 K HN 0.010 nan 8.250 nan 0.000 0.428 395 V N 4.257 123.981 119.914 -0.317 0.000 2.432 395 V HA 0.105 4.226 4.120 0.001 0.000 0.275 395 V C -0.122 175.676 176.094 -0.494 0.000 1.043 395 V CA 0.006 62.084 62.300 -0.371 0.000 0.925 395 V CB 0.421 32.082 31.823 -0.270 0.000 0.985 395 V HN 0.778 nan 8.190 nan 0.000 0.466 396 Y N 2.506 122.688 120.300 -0.197 0.000 2.535 396 Y HA 0.365 4.916 4.550 0.001 0.000 0.264 396 Y C 1.061 176.894 175.900 -0.112 0.000 1.087 396 Y CA -0.025 58.005 58.100 -0.118 0.000 1.285 396 Y CB 0.708 39.116 38.460 -0.086 0.000 1.200 396 Y HN 0.391 nan 8.280 nan 0.000 0.514 397 K N 0.782 121.146 120.400 -0.060 0.000 2.427 397 K HA 0.508 4.829 4.320 0.001 0.000 0.252 397 K C -0.819 175.760 176.600 -0.036 0.000 0.931 397 K CA -0.644 55.622 56.287 -0.034 0.000 0.793 397 K CB 1.815 34.310 32.500 -0.007 0.000 1.211 397 K HN -0.079 nan 8.250 nan 0.000 0.426 398 R N 0.000 120.529 120.500 0.049 0.000 2.786 398 R HA 0.000 4.341 4.340 0.001 0.000 0.208 398 R CA 0.000 56.174 56.100 0.123 0.000 0.921 398 R CB 0.000 30.363 30.300 0.106 0.000 0.687 398 R HN 0.000 nan 8.270 nan 0.000 0.535