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_D 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 0.000 176.438 176.600 -0.270 0.000 1.382 4 E CA 0.000 56.269 56.400 -0.218 0.000 0.976 4 E CB 0.000 29.576 29.700 -0.208 0.000 0.812 5 D N 1.058 121.296 120.400 -0.270 0.000 2.358 5 D HA 0.514 5.155 4.640 0.002 0.000 0.244 5 D C -0.262 175.788 176.300 -0.415 0.000 1.163 5 D CA 0.370 54.248 54.000 -0.203 0.000 0.945 5 D CB 0.648 41.394 40.800 -0.090 0.000 1.152 5 D HN 0.117 nan 8.370 nan 0.000 0.451 6 F N -0.031 119.923 119.950 0.007 0.000 2.591 6 F HA 0.381 4.910 4.527 0.002 0.000 0.309 6 F C -0.813 174.989 175.800 0.003 0.000 1.098 6 F CA -0.920 57.086 58.000 0.009 0.000 0.937 6 F CB 1.678 40.693 39.000 0.025 0.000 1.250 6 F HN 0.018 nan 8.300 nan 0.000 0.447 7 L N 5.627 126.991 121.223 0.236 0.000 2.404 7 L HA 0.612 4.953 4.340 0.002 0.000 0.272 7 L C -1.475 175.444 176.870 0.081 0.000 0.980 7 L CA -0.424 54.482 54.840 0.110 0.000 0.836 7 L CB 1.544 43.636 42.059 0.054 0.000 1.238 7 L HN 0.577 nan 8.230 nan 0.000 0.408 8 I N 5.729 126.317 120.570 0.030 0.000 2.359 8 I HA 0.284 4.456 4.170 0.002 0.000 0.284 8 I C -0.112 175.977 176.117 -0.047 0.000 1.018 8 I CA -0.663 60.614 61.300 -0.039 0.000 1.173 8 I CB 1.233 39.185 38.000 -0.080 0.000 1.326 8 I HN 0.331 nan 8.210 nan 0.000 0.462 9 K N 5.732 126.099 120.400 -0.056 0.000 2.262 9 K HA 0.437 4.758 4.320 0.002 0.000 0.282 9 K C -0.134 176.422 176.600 -0.073 0.000 1.066 9 K CA -0.208 56.051 56.287 -0.046 0.000 0.901 9 K CB 1.622 34.103 32.500 -0.032 0.000 1.089 9 K HN 0.718 nan 8.250 nan 0.000 0.476 10 S N 0.822 116.490 115.700 -0.053 0.000 2.709 10 S HA 0.362 4.833 4.470 0.002 0.000 0.302 10 S C 0.783 175.362 174.600 -0.035 0.000 1.127 10 S CA -0.922 57.240 58.200 -0.062 0.000 0.905 10 S CB 2.051 65.220 63.200 -0.052 0.000 1.151 10 S HN 0.506 nan 8.310 nan 0.000 0.510 11 K N 0.042 120.420 120.400 -0.037 0.000 2.442 11 K HA 0.194 4.515 4.320 0.002 0.000 0.198 11 K C 0.682 177.268 176.600 -0.023 0.000 1.042 11 K CA 0.880 57.150 56.287 -0.029 0.000 0.958 11 K CB -0.600 31.881 32.500 -0.032 0.000 0.766 11 K HN 0.968 nan 8.250 nan 0.000 0.474 12 G N -0.004 108.793 108.800 -0.005 0.000 2.348 12 G HA2 -0.068 3.893 3.960 0.002 0.000 0.606 12 G HA3 -0.068 3.893 3.960 0.002 0.000 0.606 12 G C -1.476 173.450 174.900 0.043 0.000 1.466 12 G CA -0.665 44.438 45.100 0.005 0.000 0.950 12 G HN 0.193 nan 8.290 nan 0.000 0.657 13 Y N 0.078 120.355 120.300 -0.039 0.000 2.488 13 Y HA 0.857 5.408 4.550 0.002 0.000 0.325 13 Y C -0.158 175.716 175.900 -0.043 0.000 1.204 13 Y CA -1.923 56.154 58.100 -0.039 0.000 1.229 13 Y CB 1.720 40.160 38.460 -0.034 0.000 1.274 13 Y HN 0.767 nan 8.280 nan 0.000 0.493 14 L N 3.794 125.019 121.223 0.004 0.000 2.264 14 L HA 0.308 4.649 4.340 0.002 0.000 0.289 14 L C -0.399 176.446 176.870 -0.041 0.000 1.044 14 L CA -0.105 54.673 54.840 -0.104 0.000 0.807 14 L CB 0.431 42.464 42.059 -0.043 0.000 1.192 14 L HN 0.839 nan 8.230 nan 0.000 0.425 15 D N 3.897 124.179 120.400 -0.197 0.000 2.350 15 D HA 0.029 4.671 4.640 0.002 0.000 0.249 15 D C 0.569 176.847 176.300 -0.036 0.000 1.119 15 D CA 0.219 54.185 54.000 -0.056 0.000 0.886 15 D CB 1.394 42.130 40.800 -0.106 0.000 1.195 15 D HN 0.733 nan 8.370 nan 0.000 0.437 16 I N 2.554 123.119 120.570 -0.009 0.000 4.139 16 I HA -0.094 4.078 4.170 0.002 0.000 0.320 16 I C 1.899 178.011 176.117 -0.008 0.000 1.290 16 I CA -0.141 61.152 61.300 -0.012 0.000 1.253 16 I CB 0.302 38.299 38.000 -0.005 0.000 1.122 16 I HN 0.288 nan 8.210 nan 0.000 0.421 17 Q N 0.112 119.905 119.800 -0.012 0.000 2.123 17 Q HA -0.102 4.239 4.340 0.002 0.000 0.199 17 Q C 2.114 178.109 176.000 -0.008 0.000 0.966 17 Q CA 2.111 57.910 55.803 -0.006 0.000 0.845 17 Q CB -0.454 28.279 28.738 -0.009 0.000 0.907 17 Q HN 0.622 nan 8.270 nan 0.000 0.439 18 T N -4.828 109.715 114.554 -0.019 0.000 3.071 18 T HA 0.380 4.731 4.350 0.002 0.000 0.239 18 T C 1.458 176.141 174.700 -0.028 0.000 0.997 18 T CA 1.133 63.219 62.100 -0.023 0.000 1.134 18 T CB 0.649 69.498 68.868 -0.031 0.000 0.928 18 T HN 0.331 nan 8.240 nan 0.000 0.453 19 G N 0.759 109.535 108.800 -0.041 0.000 2.284 19 G HA2 -0.141 3.820 3.960 0.002 0.000 0.201 19 G HA3 -0.141 3.820 3.960 0.002 0.000 0.201 19 G C -0.179 174.680 174.900 -0.068 0.000 0.998 19 G CA -0.120 44.953 45.100 -0.045 0.000 0.651 19 G HN 0.653 nan 8.290 nan 0.000 0.489 20 E N 0.789 120.939 120.200 -0.083 0.000 2.259 20 E HA 0.555 4.906 4.350 0.002 0.000 0.281 20 E C 0.668 177.169 176.600 -0.166 0.000 1.027 20 E CA -0.567 55.771 56.400 -0.103 0.000 0.838 20 E CB 1.484 31.131 29.700 -0.088 0.000 1.066 20 E HN 0.605 nan 8.360 nan 0.000 0.401 21 I N 2.375 122.846 120.570 -0.165 0.000 2.575 21 I HA 0.298 4.469 4.170 0.002 0.000 0.285 21 I C -0.839 175.120 176.117 -0.263 0.000 1.085 21 I CA -0.041 61.121 61.300 -0.230 0.000 1.403 21 I CB 0.486 38.392 38.000 -0.156 0.000 1.409 21 I HN 0.432 nan 8.210 nan 0.000 0.557 22 I N 5.969 126.287 120.570 -0.420 0.000 2.418 22 I HA 0.262 4.434 4.170 0.002 0.000 0.287 22 I C -0.413 175.585 176.117 -0.200 0.000 1.008 22 I CA -1.017 60.065 61.300 -0.363 0.000 1.104 22 I CB 1.644 39.310 38.000 -0.557 0.000 1.264 22 I HN 0.570 nan 8.210 nan 0.000 0.438 23 K N 5.799 126.145 120.400 -0.090 0.000 2.166 23 K HA 0.493 4.814 4.320 0.002 0.000 0.273 23 K C -0.603 176.013 176.600 0.026 0.000 1.095 23 K CA 0.136 56.407 56.287 -0.025 0.000 0.985 23 K CB 0.059 32.543 32.500 -0.027 0.000 1.172 23 K HN 0.695 nan 8.250 nan 0.000 0.401 24 A N 3.202 126.075 122.820 0.089 0.000 2.593 24 A HA 0.599 4.920 4.320 0.002 0.000 0.290 24 A C -1.412 176.234 177.584 0.102 0.000 1.126 24 A CA -0.976 51.138 52.037 0.129 0.000 0.695 24 A CB 1.083 20.237 19.000 0.257 0.000 1.290 24 A HN 0.553 nan 8.150 nan 0.000 0.414 25 D N 0.193 120.627 120.400 0.058 0.000 2.299 25 D HA 0.595 5.237 4.640 0.002 0.000 0.243 25 D C -0.963 175.333 176.300 -0.006 0.000 0.982 25 D CA -0.060 53.954 54.000 0.023 0.000 0.924 25 D CB 1.836 42.643 40.800 0.012 0.000 1.238 25 D HN 0.379 nan 8.370 nan 0.000 0.484 26 L N 1.524 122.735 121.223 -0.020 0.000 2.333 26 L HA 0.363 4.704 4.340 0.002 0.000 0.280 26 L C -0.898 175.972 176.870 -0.001 0.000 1.004 26 L CA -1.004 53.810 54.840 -0.043 0.000 0.820 26 L CB 1.906 43.926 42.059 -0.066 0.000 1.247 26 L HN 0.071 nan 8.230 nan 0.000 0.416 27 L N 5.454 126.678 121.223 0.001 0.000 2.287 27 L HA 0.530 4.871 4.340 0.002 0.000 0.287 27 L C -0.745 176.155 176.870 0.050 0.000 1.022 27 L CA -0.067 54.792 54.840 0.032 0.000 0.814 27 L CB 1.027 43.098 42.059 0.020 0.000 1.217 27 L HN 0.303 nan 8.230 nan 0.000 0.420 28 I N 5.981 126.610 120.570 0.098 0.000 2.382 28 I HA 0.481 4.652 4.170 0.002 0.000 0.285 28 I C -0.180 176.016 176.117 0.133 0.000 1.007 28 I CA -0.400 60.973 61.300 0.122 0.000 1.142 28 I CB 1.134 39.233 38.000 0.165 0.000 1.289 28 I HN 0.717 nan 8.210 nan 0.000 0.453 29 R N 4.443 124.996 120.500 0.088 0.000 2.740 29 R HA 0.569 4.910 4.340 0.002 0.000 0.273 29 R C -0.285 176.052 176.300 0.061 0.000 0.998 29 R CA -0.634 55.509 56.100 0.071 0.000 0.900 29 R CB 1.103 31.426 30.300 0.038 0.000 1.223 29 R HN 0.368 nan 8.270 nan 0.000 0.466 30 N N 0.635 119.369 118.700 0.056 0.000 2.725 30 N HA -0.211 4.530 4.740 0.002 0.000 0.249 30 N C 0.698 176.241 175.510 0.054 0.000 1.103 30 N CA 1.749 54.827 53.050 0.047 0.000 0.707 30 N CB -1.176 37.331 38.487 0.034 0.000 1.043 30 N HN 1.227 nan 8.380 nan 0.000 0.553 31 G N -1.558 107.285 108.800 0.070 0.000 2.189 31 G HA2 -0.376 3.585 3.960 0.002 0.000 0.267 31 G HA3 -0.376 3.585 3.960 0.002 0.000 0.267 31 G C 0.100 175.040 174.900 0.066 0.000 0.975 31 G CA 1.232 46.373 45.100 0.069 0.000 0.644 31 G HN 0.573 nan 8.290 nan 0.000 0.537 32 K N -0.607 119.833 120.400 0.065 0.000 2.281 32 K HA 0.716 5.037 4.320 0.002 0.000 0.242 32 K C 0.227 176.867 176.600 0.067 0.000 0.971 32 K CA -1.112 55.215 56.287 0.066 0.000 0.834 32 K CB 1.740 34.274 32.500 0.057 0.000 1.181 32 K HN 0.137 nan 8.250 nan 0.000 0.435 33 I N 2.350 122.962 120.570 0.070 0.000 2.379 33 I HA 0.039 4.210 4.170 0.002 0.000 0.290 33 I C 0.817 176.957 176.117 0.038 0.000 1.063 33 I CA 0.105 61.429 61.300 0.041 0.000 1.351 33 I CB 1.213 39.219 38.000 0.010 0.000 1.410 33 I HN 0.803 nan 8.210 nan 0.000 0.505 34 A N 5.853 128.690 122.820 0.027 0.000 1.881 34 A HA 0.231 4.553 4.320 0.002 0.000 0.210 34 A C 0.768 178.359 177.584 0.012 0.000 1.239 34 A CA 0.657 52.709 52.037 0.025 0.000 0.629 34 A CB 0.294 19.310 19.000 0.027 0.000 0.906 34 A HN 0.633 nan 8.150 nan 0.000 0.460 35 E N -0.588 119.613 120.200 0.001 0.000 2.293 35 E HA 0.596 4.948 4.350 0.002 0.000 0.270 35 E C -1.626 174.956 176.600 -0.030 0.000 0.879 35 E CA -0.344 56.051 56.400 -0.008 0.000 0.756 35 E CB 2.026 31.727 29.700 0.001 0.000 1.208 35 E HN 0.380 nan 8.360 nan 0.000 0.428 36 I N 0.733 121.281 120.570 -0.038 0.000 2.530 36 I HA 0.725 4.896 4.170 0.002 0.000 0.297 36 I C 0.737 176.853 176.117 -0.001 0.000 1.011 36 I CA -0.405 60.864 61.300 -0.052 0.000 1.107 36 I CB 1.878 39.810 38.000 -0.113 0.000 1.285 36 I HN 0.741 nan 8.210 nan 0.000 0.436 37 G N 4.525 113.336 108.800 0.019 0.000 2.255 37 G HA2 -0.074 3.887 3.960 0.002 0.000 0.216 37 G HA3 -0.074 3.887 3.960 0.002 0.000 0.216 37 G C -1.126 173.789 174.900 0.025 0.000 1.307 37 G CA -0.936 44.186 45.100 0.036 0.000 1.162 37 G HN 0.507 nan 8.290 nan 0.000 0.494 38 K N 0.638 121.050 120.400 0.019 0.000 2.310 38 K HA 0.570 4.891 4.320 0.002 0.000 0.290 38 K C -0.484 176.121 176.600 0.009 0.000 1.077 38 K CA -0.008 56.286 56.287 0.012 0.000 0.922 38 K CB 0.178 32.684 32.500 0.010 0.000 1.057 38 K HN 0.412 nan 8.250 nan 0.000 0.479 39 I N 2.038 122.612 120.570 0.007 0.000 2.569 39 I HA 0.258 4.429 4.170 0.002 0.000 0.296 39 I C -0.136 175.982 176.117 0.003 0.000 1.028 39 I CA -1.071 60.232 61.300 0.005 0.000 1.082 39 I CB 1.666 39.669 38.000 0.005 0.000 1.264 39 I HN 0.343 nan 8.210 nan 0.000 0.429 40 N N 2.375 121.076 118.700 0.002 0.000 2.442 40 N HA 0.064 4.805 4.740 0.002 0.000 0.265 40 N C -0.134 175.375 175.510 -0.002 0.000 1.138 40 N CA 0.134 53.184 53.050 -0.000 0.000 0.956 40 N CB 0.721 39.207 38.487 -0.001 0.000 1.067 40 N HN 0.711 nan 8.380 nan 0.000 0.474 41 T N 2.457 117.010 114.554 -0.003 0.000 2.825 41 T HA 0.053 4.404 4.350 0.002 0.000 0.270 41 T C 1.056 175.750 174.700 -0.010 0.000 0.919 41 T CA 0.265 62.362 62.100 -0.006 0.000 1.159 41 T CB -0.142 68.723 68.868 -0.005 0.000 0.889 41 T HN 0.545 nan 8.240 nan 0.000 0.565 42 K N 2.978 123.370 120.400 -0.012 0.000 2.157 42 K HA 0.126 4.447 4.320 0.002 0.000 0.207 42 K C 0.964 177.551 176.600 -0.022 0.000 1.030 42 K CA 0.554 56.832 56.287 -0.014 0.000 0.965 42 K CB 0.281 32.774 32.500 -0.011 0.000 0.877 42 K HN 0.487 nan 8.250 nan 0.000 0.460 43 D N -0.488 119.894 120.400 -0.030 0.000 2.799 43 D HA 0.211 4.853 4.640 0.002 0.000 0.267 43 D C 0.187 176.451 176.300 -0.059 0.000 1.468 43 D CA 0.780 54.756 54.000 -0.041 0.000 1.077 43 D CB 0.184 40.957 40.800 -0.044 0.000 1.065 43 D HN 0.284 nan 8.370 nan 0.000 0.359 44 A N -0.417 122.352 122.820 -0.085 0.000 3.120 44 A HA 0.661 4.982 4.320 0.002 0.000 0.213 44 A C -0.275 177.220 177.584 -0.149 0.000 1.202 44 A CA -0.383 51.573 52.037 -0.135 0.000 0.876 44 A CB -0.010 18.871 19.000 -0.198 0.000 1.456 44 A HN 0.158 nan 8.150 nan 0.000 0.530 45 T N 0.262 114.661 114.554 -0.259 0.000 2.868 45 T HA 0.500 4.851 4.350 0.002 0.000 0.292 45 T C -0.176 174.515 174.700 -0.015 0.000 1.028 45 T CA -0.347 61.656 62.100 -0.162 0.000 1.059 45 T CB 0.860 69.605 68.868 -0.206 0.000 0.991 45 T HN 0.657 nan 8.240 nan 0.000 0.531 46 V N 1.831 121.779 119.914 0.056 0.000 2.398 46 V HA 0.426 4.547 4.120 0.002 0.000 0.286 46 V C -0.037 176.126 176.094 0.115 0.000 1.026 46 V CA -0.909 61.440 62.300 0.082 0.000 0.868 46 V CB 0.938 32.780 31.823 0.032 0.000 0.982 46 V HN 0.773 nan 8.190 nan 0.000 0.443 47 I N 3.436 124.070 120.570 0.107 0.000 2.291 47 I HA 0.231 4.402 4.170 0.002 0.000 0.290 47 I C 0.643 176.725 176.117 -0.058 0.000 1.050 47 I CA 0.240 61.548 61.300 0.012 0.000 1.245 47 I CB 1.411 39.370 38.000 -0.069 0.000 1.405 47 I HN 0.647 nan 8.210 nan 0.000 0.478 48 S N 7.100 122.772 115.700 -0.047 0.000 2.485 48 S HA 0.384 4.856 4.470 0.002 0.000 0.312 48 S C -0.100 174.443 174.600 -0.095 0.000 1.102 48 S CA -0.301 57.864 58.200 -0.057 0.000 1.066 48 S CB -0.200 62.984 63.200 -0.027 0.000 1.102 48 S HN 0.491 nan 8.310 nan 0.000 0.519 49 I N 8.285 128.772 120.570 -0.137 0.000 2.976 49 I HA 0.369 4.540 4.170 0.002 0.000 0.328 49 I C -1.908 174.135 176.117 -0.124 0.000 1.396 49 I CA -1.886 59.306 61.300 -0.181 0.000 0.869 49 I CB 1.666 39.433 38.000 -0.389 0.000 2.156 49 I HN 0.425 nan 8.210 nan 0.000 0.595 50 P HA 0.039 nan 4.420 nan 0.000 0.231 50 P C -0.002 177.271 177.300 -0.045 0.000 1.168 50 P CA 0.945 64.012 63.100 -0.055 0.000 0.779 50 P CB 0.105 31.782 31.700 -0.039 0.000 0.844 51 D N -1.065 119.309 120.400 -0.044 0.000 2.538 51 D HA 0.171 4.812 4.640 0.002 0.000 0.231 51 D C 0.126 176.406 176.300 -0.033 0.000 1.229 51 D CA -0.119 53.861 54.000 -0.033 0.000 0.828 51 D CB -0.364 40.421 40.800 -0.024 0.000 1.035 51 D HN 0.126 nan 8.370 nan 0.000 0.495 52 L N 0.959 122.154 121.223 -0.046 0.000 2.305 52 L HA 0.466 4.808 4.340 0.002 0.000 0.284 52 L C -0.406 176.445 176.870 -0.033 0.000 1.013 52 L CA -1.161 53.657 54.840 -0.037 0.000 0.819 52 L CB 1.728 43.760 42.059 -0.045 0.000 1.227 52 L HN -0.111 nan 8.230 nan 0.000 0.417 53 I N 4.084 124.641 120.570 -0.021 0.000 2.471 53 I HA 0.081 4.252 4.170 0.002 0.000 0.286 53 I C -0.142 175.980 176.117 0.008 0.000 1.079 53 I CA -0.018 61.273 61.300 -0.015 0.000 1.398 53 I CB 0.701 38.681 38.000 -0.032 0.000 1.403 53 I HN 0.282 nan 8.210 nan 0.000 0.530 54 L N 8.094 129.342 121.223 0.041 0.000 2.292 54 L HA 0.538 4.879 4.340 0.002 0.000 0.284 54 L C -0.024 176.892 176.870 0.077 0.000 1.065 54 L CA -0.179 54.708 54.840 0.079 0.000 0.806 54 L CB 0.848 42.970 42.059 0.104 0.000 1.175 54 L HN 0.445 nan 8.230 nan 0.000 0.431 55 I N 0.736 121.333 120.570 0.044 0.000 2.892 55 I HA 0.708 4.879 4.170 0.002 0.000 0.306 55 I C -2.565 173.559 176.117 0.011 0.000 1.078 55 I CA -2.680 58.627 61.300 0.012 0.000 1.032 55 I CB 1.986 39.948 38.000 -0.063 0.000 1.229 55 I HN 0.333 nan 8.210 nan 0.000 0.435 56 P HA 0.094 nan 4.420 nan 0.000 0.267 56 P C 0.064 177.348 177.300 -0.027 0.000 1.200 56 P CA 0.075 63.178 63.100 0.006 0.000 0.772 56 P CB 0.339 32.047 31.700 0.015 0.000 0.855 57 G N 2.715 111.509 108.800 -0.011 0.000 2.305 57 G HA2 0.184 4.145 3.960 0.002 0.000 0.243 57 G HA3 0.184 4.145 3.960 0.002 0.000 0.243 57 G C -0.198 174.675 174.900 -0.044 0.000 1.288 57 G CA -0.312 44.766 45.100 -0.038 0.000 0.901 57 G HN 0.367 nan 8.290 nan 0.000 0.516 58 L N 1.712 122.844 121.223 -0.151 0.000 2.439 58 L HA 0.537 4.878 4.340 0.002 0.000 0.261 58 L C 0.810 177.776 176.870 0.160 0.000 1.153 58 L CA -0.175 54.577 54.840 -0.146 0.000 0.808 58 L CB 0.910 42.636 42.059 -0.554 0.000 1.126 58 L HN 0.371 nan 8.230 nan 0.000 0.460 59 M N 0.893 120.699 119.600 0.344 0.000 2.572 59 M HA 0.388 4.870 4.480 0.002 0.000 0.299 59 M C -1.486 175.172 176.300 0.596 0.000 1.205 59 M CA -0.615 54.961 55.300 0.460 0.000 0.876 59 M CB 2.491 35.206 32.600 0.191 0.000 1.728 59 M HN 0.417 nan 8.290 nan 0.000 0.458 60 D N 0.530 121.252 120.400 0.537 0.000 2.593 60 D HA 0.301 4.943 4.640 0.002 0.000 0.251 60 D C 0.090 176.659 176.300 0.448 0.000 1.140 60 D CA -0.055 54.197 54.000 0.420 0.000 0.855 60 D CB 1.776 42.649 40.800 0.123 0.000 1.267 60 D HN 0.699 nan 8.370 nan 0.000 0.532 61 S N 2.301 118.248 115.700 0.410 0.000 2.631 61 S HA 0.050 4.521 4.470 0.002 0.000 0.217 61 S C 0.434 175.147 174.600 0.189 0.000 0.958 61 S CA 0.036 58.496 58.200 0.433 0.000 0.920 61 S CB -0.114 63.333 63.200 0.411 0.000 0.776 61 S HN 0.581 nan 8.310 nan 0.000 0.517 62 H N 0.179 119.249 119.070 -0.000 0.000 3.243 62 H HA 0.504 5.061 4.556 0.002 0.000 0.330 62 H C -1.145 174.118 175.328 -0.109 0.000 1.269 62 H CA -0.571 55.420 56.048 -0.094 0.000 1.632 62 H CB 1.169 30.865 29.762 -0.111 0.000 1.982 62 H HN 0.235 nan 8.280 nan 0.000 0.536 63 V N 0.952 120.767 119.914 -0.164 0.000 3.130 63 V HA 0.550 4.671 4.120 0.002 0.000 0.310 63 V C -0.676 175.238 176.094 -0.300 0.000 1.158 63 V CA -0.889 61.354 62.300 -0.094 0.000 1.029 63 V CB 2.619 34.429 31.823 -0.021 0.000 1.057 63 V HN 0.741 nan 8.190 nan 0.000 0.436 64 H N 2.023 121.111 119.070 0.029 0.000 2.716 64 H HA 0.480 5.037 4.556 0.002 0.000 0.260 64 H C 0.307 175.685 175.328 0.083 0.000 1.280 64 H CA -0.248 55.805 56.048 0.009 0.000 1.506 64 H CB 1.851 31.598 29.762 -0.025 0.000 1.514 64 H HN 0.614 nan 8.280 nan 0.000 0.502 65 I N 1.520 122.079 120.570 -0.018 0.000 2.252 65 I HA -0.154 4.017 4.170 0.002 0.000 0.245 65 I C 1.186 177.226 176.117 -0.127 0.000 1.102 65 I CA 1.044 62.171 61.300 -0.290 0.000 1.385 65 I CB 0.536 38.375 38.000 -0.268 0.000 1.064 65 I HN 0.235 nan 8.210 nan 0.000 0.414 66 V N 0.767 120.660 119.914 -0.034 0.000 2.439 66 V HA 0.793 4.915 4.120 0.002 0.000 0.282 66 V C -0.087 176.018 176.094 0.017 0.000 1.039 66 V CA 0.202 62.503 62.300 0.003 0.000 0.913 66 V CB 0.560 32.377 31.823 -0.010 0.000 0.983 66 V HN 0.353 nan 8.190 nan 0.000 0.460 67 G N 4.204 113.014 108.800 0.017 0.000 2.368 67 G HA2 0.090 4.051 3.960 0.002 0.000 0.301 67 G HA3 0.090 4.051 3.960 0.002 0.000 0.301 67 G C -1.526 173.329 174.900 -0.075 0.000 1.640 67 G CA -0.785 44.294 45.100 -0.035 0.000 0.941 67 G HN 1.028 nan 8.290 nan 0.000 0.695 68 N N 0.552 119.184 118.700 -0.113 0.000 2.420 68 N HA 0.314 5.055 4.740 0.002 0.000 0.262 68 N C 0.028 175.249 175.510 -0.481 0.000 1.144 68 N CA -0.363 52.575 53.050 -0.186 0.000 0.952 68 N CB 1.279 39.737 38.487 -0.049 0.000 1.081 68 N HN 0.397 nan 8.380 nan 0.000 0.480 69 D N 0.777 120.463 120.400 -1.191 0.000 2.395 69 D HA 0.074 4.715 4.640 0.002 0.000 0.213 69 D C -0.289 175.523 176.300 -0.812 0.000 1.110 69 D CA 0.176 53.444 54.000 -1.221 0.000 0.835 69 D CB 0.224 39.989 40.800 -1.727 0.000 0.965 69 D HN 0.319 nan 8.370 nan 0.000 0.505 70 S N 1.545 117.055 115.700 -0.317 0.000 2.533 70 S HA 0.161 4.632 4.470 0.002 0.000 0.282 70 S C 0.518 175.111 174.600 -0.013 0.000 1.304 70 S CA -0.024 58.235 58.200 0.098 0.000 1.063 70 S CB 1.200 64.573 63.200 0.289 0.000 0.881 70 S HN -0.018 nan 8.310 nan 0.000 0.493 71 K N 1.341 121.750 120.400 0.015 0.000 2.350 71 K HA 0.790 5.112 4.320 0.002 0.000 0.241 71 K C 0.567 177.176 176.600 0.014 0.000 0.994 71 K CA -0.379 55.904 56.287 -0.007 0.000 0.839 71 K CB 1.504 33.993 32.500 -0.018 0.000 1.244 71 K HN 0.893 nan 8.250 nan 0.000 0.443 72 G N 0.971 109.772 108.800 0.002 0.000 2.698 72 G HA2 -0.247 3.714 3.960 0.002 0.000 0.225 72 G HA3 -0.247 3.714 3.960 0.002 0.000 0.225 72 G C 0.432 175.336 174.900 0.006 0.000 1.345 72 G CA 0.044 45.147 45.100 0.006 0.000 0.871 72 G HN 0.579 nan 8.290 nan 0.000 0.540 73 E N 0.668 120.872 120.200 0.007 0.000 2.152 73 E HA -0.025 4.326 4.350 0.002 0.000 0.192 73 E C 2.354 178.958 176.600 0.007 0.000 0.983 73 E CA 1.475 57.877 56.400 0.003 0.000 0.818 73 E CB -0.091 29.611 29.700 0.004 0.000 0.758 73 E HN 0.763 nan 8.360 nan 0.000 0.467 74 E N 0.602 120.811 120.200 0.016 0.000 2.268 74 E HA -0.114 4.237 4.350 0.002 0.000 0.195 74 E C 1.704 178.319 176.600 0.024 0.000 0.995 74 E CA 1.267 57.680 56.400 0.021 0.000 0.836 74 E CB -0.049 29.669 29.700 0.029 0.000 0.763 74 E HN 0.123 nan 8.360 nan 0.000 0.491 75 S N -0.115 115.600 115.700 0.024 0.000 2.575 75 S HA 0.089 4.560 4.470 0.002 0.000 0.215 75 S C 1.655 176.258 174.600 0.006 0.000 0.966 75 S CA -0.328 57.889 58.200 0.028 0.000 0.911 75 S CB -0.042 63.179 63.200 0.035 0.000 0.780 75 S HN 0.220 nan 8.310 nan 0.000 0.514 76 I N 1.692 122.259 120.570 -0.004 0.000 2.500 76 I HA 0.257 4.429 4.170 0.002 0.000 0.252 76 I C 2.081 178.180 176.117 -0.030 0.000 1.142 76 I CA 1.061 62.348 61.300 -0.021 0.000 1.451 76 I CB -0.132 37.854 38.000 -0.023 0.000 1.093 76 I HN 0.399 nan 8.210 nan 0.000 0.430 77 A N -0.719 122.091 122.820 -0.017 0.000 2.423 77 A HA 0.188 4.510 4.320 0.002 0.000 0.246 77 A C 0.250 177.829 177.584 -0.008 0.000 1.278 77 A CA -0.356 51.669 52.037 -0.020 0.000 0.903 77 A CB -0.559 18.434 19.000 -0.012 0.000 0.997 77 A HN 0.241 nan 8.150 nan 0.000 0.510 78 D N 2.145 122.547 120.400 0.003 0.000 2.533 78 D HA 0.142 4.783 4.640 0.002 0.000 0.236 78 D C 1.101 177.409 176.300 0.014 0.000 1.137 78 D CA 0.809 54.822 54.000 0.023 0.000 0.867 78 D CB 0.872 41.697 40.800 0.042 0.000 1.170 78 D HN 0.486 nan 8.370 nan 0.000 0.474 79 S N 0.827 116.553 115.700 0.042 0.000 2.606 79 S HA 0.048 4.519 4.470 0.002 0.000 0.257 79 S C 1.449 176.064 174.600 0.025 0.000 1.327 79 S CA -0.013 58.218 58.200 0.052 0.000 0.984 79 S CB 0.878 64.165 63.200 0.145 0.000 0.941 79 S HN 0.417 nan 8.310 nan 0.000 0.576 80 S N -0.314 115.357 115.700 -0.048 0.000 2.469 80 S HA -0.140 4.331 4.470 0.002 0.000 0.238 80 S C 1.387 175.891 174.600 -0.160 0.000 0.998 80 S CA 0.789 58.904 58.200 -0.141 0.000 0.957 80 S CB -0.952 62.111 63.200 -0.227 0.000 0.764 80 S HN 0.822 nan 8.310 nan 0.000 0.514 81 H N -0.049 119.026 119.070 0.008 0.000 2.529 81 H HA 0.186 4.743 4.556 0.002 0.000 0.277 81 H C 1.868 177.218 175.328 0.037 0.000 0.999 81 H CA 1.335 57.392 56.048 0.015 0.000 1.256 81 H CB -0.164 29.600 29.762 0.005 0.000 1.402 81 H HN 0.459 nan 8.280 nan 0.000 0.566 82 M N 0.726 120.419 119.600 0.155 0.000 2.229 82 M HA 0.021 4.502 4.480 0.002 0.000 0.264 82 M C 2.340 178.795 176.300 0.258 0.000 1.063 82 M CA 1.251 56.657 55.300 0.177 0.000 1.114 82 M CB -0.547 32.159 32.600 0.177 0.000 1.387 82 M HN 0.140 nan 8.290 nan 0.000 0.420 83 G N -1.539 107.360 108.800 0.165 0.000 2.448 83 G HA2 -0.158 3.803 3.960 0.002 0.000 0.219 83 G HA3 -0.158 3.803 3.960 0.002 0.000 0.219 83 G C 1.378 176.356 174.900 0.130 0.000 1.127 83 G CA 1.356 46.541 45.100 0.142 0.000 0.766 83 G HN 0.504 nan 8.290 nan 0.000 0.552 84 T N 0.546 115.154 114.554 0.090 0.000 2.851 84 T HA -0.033 4.318 4.350 0.002 0.000 0.262 84 T C 2.606 177.347 174.700 0.067 0.000 1.043 84 T CA 0.901 63.041 62.100 0.067 0.000 1.140 84 T CB -0.122 68.783 68.868 0.062 0.000 0.872 84 T HN 0.062 nan 8.240 nan 0.000 0.446 85 V N 0.064 120.015 119.914 0.061 0.000 2.332 85 V HA -0.205 3.916 4.120 0.002 0.000 0.248 85 V C 2.049 178.102 176.094 -0.069 0.000 1.055 85 V CA 1.523 63.805 62.300 -0.031 0.000 1.038 85 V CB -0.774 30.995 31.823 -0.089 0.000 0.651 85 V HN 0.593 nan 8.190 nan 0.000 0.450 86 W N 0.577 121.870 121.300 -0.011 0.000 2.374 86 W HA -0.005 4.657 4.660 0.003 0.000 0.288 86 W C 2.486 178.974 176.519 -0.051 0.000 1.218 86 W CA 1.172 58.504 57.345 -0.021 0.000 1.245 86 W CB -0.745 28.708 29.460 -0.012 0.000 1.126 86 W HN 0.300 nan 8.180 nan 0.000 0.545 87 G N 0.153 109.048 108.800 0.157 0.000 2.446 87 G HA2 -0.299 3.663 3.960 0.002 0.000 0.217 87 G HA3 -0.299 3.663 3.960 0.002 0.000 0.217 87 G C 1.437 176.336 174.900 -0.003 0.000 1.168 87 G CA 1.768 46.893 45.100 0.041 0.000 0.771 87 G HN 0.132 nan 8.290 nan 0.000 0.551 88 V N 0.486 120.396 119.914 -0.005 0.000 2.255 88 V HA -0.208 3.913 4.120 0.002 0.000 0.247 88 V C 3.033 179.106 176.094 -0.034 0.000 1.051 88 V CA 1.688 63.971 62.300 -0.029 0.000 1.018 88 V CB -0.753 31.047 31.823 -0.038 0.000 0.641 88 V HN 0.244 nan 8.190 nan 0.000 0.445 89 V N 0.801 120.692 119.914 -0.038 0.000 2.282 89 V HA -0.286 3.835 4.120 0.002 0.000 0.249 89 V C 2.304 178.420 176.094 0.037 0.000 1.057 89 V CA 2.424 64.712 62.300 -0.021 0.000 1.032 89 V CB -0.863 30.901 31.823 -0.098 0.000 0.645 89 V HN 0.594 nan 8.190 nan 0.000 0.447 90 N N 0.087 118.814 118.700 0.045 0.000 2.331 90 N HA -0.028 4.713 4.740 0.002 0.000 0.180 90 N C 1.808 177.231 175.510 -0.145 0.000 1.019 90 N CA 1.379 54.387 53.050 -0.069 0.000 0.881 90 N CB -0.427 37.881 38.487 -0.298 0.000 0.972 90 N HN 0.497 nan 8.380 nan 0.000 0.435 91 A N 1.218 123.972 122.820 -0.110 0.000 1.877 91 A HA -0.139 4.182 4.320 0.002 0.000 0.216 91 A C 2.147 179.693 177.584 -0.063 0.000 1.186 91 A CA 1.234 53.214 52.037 -0.095 0.000 0.620 91 A CB -0.483 18.469 19.000 -0.079 0.000 0.822 91 A HN 0.256 nan 8.150 nan 0.000 0.443 92 E N -0.208 119.964 120.200 -0.046 0.000 2.051 92 E HA -0.203 4.148 4.350 0.002 0.000 0.192 92 E C 2.037 178.640 176.600 0.005 0.000 0.991 92 E CA 1.360 57.739 56.400 -0.035 0.000 0.799 92 E CB -0.116 29.574 29.700 -0.018 0.000 0.748 92 E HN 0.580 nan 8.360 nan 0.000 0.449 93 K N -0.360 120.063 120.400 0.038 0.000 2.103 93 K HA -0.113 4.208 4.320 0.002 0.000 0.207 93 K C 2.138 178.810 176.600 0.120 0.000 1.048 93 K CA 1.621 57.963 56.287 0.090 0.000 0.930 93 K CB -0.054 32.523 32.500 0.129 0.000 0.716 93 K HN 0.092 nan 8.250 nan 0.000 0.444 94 T N 1.512 116.121 114.554 0.091 0.000 2.777 94 T HA -0.108 4.243 4.350 0.002 0.000 0.266 94 T C 1.660 176.477 174.700 0.195 0.000 1.040 94 T CA 0.801 62.983 62.100 0.138 0.000 1.141 94 T CB -0.114 68.788 68.868 0.057 0.000 0.868 94 T HN 0.065 nan 8.240 nan 0.000 0.444 95 L N 1.041 122.309 121.223 0.076 0.000 2.056 95 L HA 0.087 4.428 4.340 0.002 0.000 0.207 95 L C 2.041 178.932 176.870 0.034 0.000 1.078 95 L CA 1.635 56.486 54.840 0.017 0.000 0.749 95 L CB -0.651 41.316 42.059 -0.155 0.000 0.901 95 L HN 0.141 nan 8.230 nan 0.000 0.433 96 M N -0.728 118.900 119.600 0.046 0.000 2.549 96 M HA -0.007 4.474 4.480 0.002 0.000 0.260 96 M C 2.012 178.370 176.300 0.098 0.000 1.076 96 M CA 1.175 56.511 55.300 0.060 0.000 1.090 96 M CB -1.653 30.985 32.600 0.063 0.000 1.418 96 M HN 0.416 nan 8.290 nan 0.000 0.486 97 A N -0.522 122.405 122.820 0.177 0.000 2.238 97 A HA 0.433 4.754 4.320 0.002 0.000 0.208 97 A C 1.644 179.305 177.584 0.129 0.000 1.177 97 A CA 0.843 53.031 52.037 0.251 0.000 0.804 97 A CB -0.572 18.701 19.000 0.456 0.000 0.823 97 A HN 0.612 nan 8.150 nan 0.000 0.482 98 G N -1.956 106.864 108.800 0.033 0.000 2.131 98 G HA2 -0.214 3.747 3.960 0.002 0.000 0.223 98 G HA3 -0.214 3.747 3.960 0.002 0.000 0.223 98 G C -0.203 174.528 174.900 -0.281 0.000 0.990 98 G CA -0.050 44.956 45.100 -0.156 0.000 0.671 98 G HN 0.321 nan 8.290 nan 0.000 0.521 99 F N 1.395 121.376 119.950 0.052 0.000 2.388 99 F HA 0.540 5.068 4.527 0.002 0.000 0.358 99 F C 1.497 177.323 175.800 0.044 0.000 1.122 99 F CA 0.224 58.270 58.000 0.077 0.000 1.056 99 F CB 1.971 41.047 39.000 0.126 0.000 1.155 99 F HN 0.108 nan 8.300 nan 0.000 0.461 100 T N -2.549 112.114 114.554 0.182 0.000 2.971 100 T HA 0.188 4.540 4.350 0.002 0.000 0.252 100 T C 0.438 175.215 174.700 0.127 0.000 1.022 100 T CA 0.054 62.213 62.100 0.098 0.000 0.980 100 T CB 0.185 69.085 68.868 0.054 0.000 1.044 100 T HN 0.381 nan 8.240 nan 0.000 0.501 101 T N 2.606 117.285 114.554 0.209 0.000 2.937 101 T HA 0.664 5.015 4.350 0.002 0.000 0.297 101 T C -0.710 174.196 174.700 0.344 0.000 0.991 101 T CA -0.680 61.566 62.100 0.244 0.000 0.990 101 T CB 1.992 71.040 68.868 0.300 0.000 0.991 101 T HN 0.447 nan 8.240 nan 0.000 0.440 102 V N 1.133 121.157 119.914 0.183 0.000 2.960 102 V HA 0.767 4.888 4.120 0.002 0.000 0.315 102 V C -0.459 175.526 176.094 -0.182 0.000 1.087 102 V CA -1.506 60.867 62.300 0.122 0.000 0.982 102 V CB 2.159 34.023 31.823 0.068 0.000 1.039 102 V HN 0.828 nan 8.190 nan 0.000 0.437 103 R N 2.318 122.651 120.500 -0.278 0.000 2.272 103 R HA 0.419 4.760 4.340 0.002 0.000 0.323 103 R C -0.510 175.617 176.300 -0.288 0.000 1.002 103 R CA -0.292 55.536 56.100 -0.454 0.000 0.900 103 R CB 0.406 30.315 30.300 -0.652 0.000 1.151 103 R HN 0.955 nan 8.270 nan 0.000 0.507 104 N N 2.324 120.865 118.700 -0.265 0.000 2.430 104 N HA 0.036 4.777 4.740 0.002 0.000 0.265 104 N C 0.159 175.469 175.510 -0.334 0.000 1.100 104 N CA -0.062 52.817 53.050 -0.284 0.000 0.961 104 N CB 1.587 39.956 38.487 -0.198 0.000 1.075 104 N HN 0.334 nan 8.380 nan 0.000 0.478 105 V N 1.959 121.555 119.914 -0.530 0.000 3.528 105 V HA 0.516 4.637 4.120 0.002 0.000 0.294 105 V C 0.318 176.197 176.094 -0.358 0.000 1.404 105 V CA 0.473 62.475 62.300 -0.496 0.000 1.065 105 V CB -0.230 31.172 31.823 -0.701 0.000 0.904 105 V HN 0.748 nan 8.190 nan 0.000 0.435 106 G N -0.293 108.306 108.800 -0.336 0.000 2.750 106 G HA2 0.732 4.693 3.960 0.002 0.000 0.298 106 G HA3 0.732 4.693 3.960 0.002 0.000 0.298 106 G C -1.149 173.796 174.900 0.075 0.000 1.412 106 G CA 0.304 45.407 45.100 0.005 0.000 1.078 106 G HN 0.615 nan 8.290 nan 0.000 0.573 107 A N 0.286 123.094 122.820 -0.020 0.000 2.588 107 A HA 1.055 5.376 4.320 0.002 0.000 0.290 107 A C -0.389 177.124 177.584 -0.120 0.000 1.136 107 A CA -0.037 51.974 52.037 -0.043 0.000 0.681 107 A CB 1.192 20.160 19.000 -0.052 0.000 1.282 107 A HN 2.405 nan 8.150 nan 0.000 0.421 108 A N -0.567 122.175 122.820 -0.130 0.000 2.330 108 A HA 0.714 5.036 4.320 0.002 0.000 0.329 108 A C 0.353 177.811 177.584 -0.210 0.000 1.135 108 A CA 0.010 51.939 52.037 -0.180 0.000 0.817 108 A CB 0.029 18.950 19.000 -0.133 0.000 1.269 108 A HN 1.554 nan 8.150 nan 0.000 0.469 109 N N -1.089 117.453 118.700 -0.264 0.000 2.828 109 N HA -0.274 4.467 4.740 0.002 0.000 0.248 109 N C -0.840 174.641 175.510 -0.050 0.000 1.044 109 N CA 1.075 54.025 53.050 -0.166 0.000 0.851 109 N CB -1.632 36.781 38.487 -0.124 0.000 1.136 109 N HN 0.830 nan 8.380 nan 0.000 0.572 110 Y N -3.856 116.407 120.300 -0.063 0.000 4.079 110 Y HA -0.325 4.226 4.550 0.002 0.000 0.223 110 Y C 1.591 177.464 175.900 -0.045 0.000 1.155 110 Y CA 0.557 58.630 58.100 -0.044 0.000 1.805 110 Y CB -2.095 36.340 38.460 -0.042 0.000 1.571 110 Y HN 0.443 nan 8.280 nan 0.000 0.654 111 A N 0.351 123.179 122.820 0.012 0.000 1.969 111 A HA -0.191 4.131 4.320 0.002 0.000 0.218 111 A C 2.074 179.662 177.584 0.006 0.000 1.169 111 A CA 1.585 53.621 52.037 -0.002 0.000 0.635 111 A CB -0.338 18.635 19.000 -0.046 0.000 0.810 111 A HN 0.608 nan 8.150 nan 0.000 0.445 112 D N 0.570 120.967 120.400 -0.005 0.000 2.144 112 D HA -0.166 4.475 4.640 0.002 0.000 0.199 112 D C 1.861 178.167 176.300 0.010 0.000 0.984 112 D CA 1.796 55.789 54.000 -0.013 0.000 0.834 112 D CB -1.262 39.515 40.800 -0.038 0.000 0.955 112 D HN 0.562 nan 8.370 nan 0.000 0.465 113 V N -0.279 119.668 119.914 0.055 0.000 2.548 113 V HA -0.135 3.986 4.120 0.002 0.000 0.249 113 V C 2.135 178.252 176.094 0.038 0.000 1.055 113 V CA 1.872 64.206 62.300 0.056 0.000 1.065 113 V CB -0.518 31.361 31.823 0.093 0.000 0.681 113 V HN 0.114 nan 8.190 nan 0.000 0.462 114 S N 0.738 116.464 115.700 0.042 0.000 2.359 114 S HA -0.148 4.324 4.470 0.002 0.000 0.224 114 S C 1.928 176.538 174.600 0.015 0.000 1.035 114 S CA 1.831 60.048 58.200 0.029 0.000 1.018 114 S CB -0.405 62.815 63.200 0.033 0.000 0.876 114 S HN 0.575 nan 8.310 nan 0.000 0.448 115 V N 2.029 121.947 119.914 0.007 0.000 2.307 115 V HA -0.130 3.992 4.120 0.002 0.000 0.245 115 V C 2.500 178.587 176.094 -0.012 0.000 1.045 115 V CA 1.698 63.994 62.300 -0.007 0.000 1.024 115 V CB -0.702 31.110 31.823 -0.018 0.000 0.651 115 V HN 0.390 nan 8.190 nan 0.000 0.449 116 R N 0.361 120.853 120.500 -0.013 0.000 2.096 116 R HA -0.239 4.102 4.340 0.002 0.000 0.240 116 R C 1.986 178.283 176.300 -0.005 0.000 1.139 116 R CA 2.437 58.528 56.100 -0.015 0.000 0.952 116 R CB -0.433 29.858 30.300 -0.016 0.000 0.854 116 R HN 0.496 nan 8.270 nan 0.000 0.436 117 D N -0.075 120.327 120.400 0.004 0.000 2.183 117 D HA -0.059 4.582 4.640 0.002 0.000 0.203 117 D C 1.597 177.902 176.300 0.008 0.000 0.969 117 D CA 1.299 55.303 54.000 0.008 0.000 0.842 117 D CB -0.155 40.652 40.800 0.012 0.000 0.957 117 D HN 0.397 nan 8.370 nan 0.000 0.484 118 A N 0.107 122.931 122.820 0.006 0.000 2.119 118 A HA -0.037 4.284 4.320 0.002 0.000 0.217 118 A C 2.192 179.779 177.584 0.005 0.000 1.153 118 A CA 0.540 52.580 52.037 0.007 0.000 0.692 118 A CB -0.426 18.577 19.000 0.005 0.000 0.799 118 A HN 0.177 nan 8.150 nan 0.000 0.458 119 I N -1.267 119.302 120.570 -0.002 0.000 2.339 119 I HA -0.124 4.048 4.170 0.002 0.000 0.245 119 I C 2.513 178.637 176.117 0.010 0.000 1.096 119 I CA 0.996 62.293 61.300 -0.005 0.000 1.408 119 I CB -0.183 37.802 38.000 -0.024 0.000 1.092 119 I HN 0.361 nan 8.210 nan 0.000 0.423 120 E N 1.637 121.843 120.200 0.011 0.000 2.085 120 E HA -0.252 4.099 4.350 0.002 0.000 0.194 120 E C 2.211 178.826 176.600 0.024 0.000 0.994 120 E CA 1.461 57.872 56.400 0.018 0.000 0.801 120 E CB 0.038 29.746 29.700 0.013 0.000 0.743 120 E HN 0.403 nan 8.360 nan 0.000 0.453 121 R N -1.121 119.391 120.500 0.020 0.000 2.280 121 R HA -0.022 4.320 4.340 0.002 0.000 0.207 121 R C 1.397 177.714 176.300 0.029 0.000 1.043 121 R CA 0.592 56.705 56.100 0.022 0.000 1.006 121 R CB -0.011 30.299 30.300 0.017 0.000 0.885 121 R HN 0.328 nan 8.270 nan 0.000 0.467 122 G N 0.183 109.004 108.800 0.035 0.000 2.160 122 G HA2 -0.239 3.722 3.960 0.002 0.000 0.244 122 G HA3 -0.239 3.722 3.960 0.002 0.000 0.244 122 G C 0.664 175.589 174.900 0.041 0.000 1.022 122 G CA 0.258 45.388 45.100 0.049 0.000 0.741 122 G HN 0.193 nan 8.290 nan 0.000 0.508 123 V N -0.126 119.804 119.914 0.028 0.000 2.379 123 V HA 0.193 4.314 4.120 0.002 0.000 0.245 123 V C 1.603 177.709 176.094 0.021 0.000 1.044 123 V CA 2.174 64.486 62.300 0.021 0.000 1.036 123 V CB -0.485 31.346 31.823 0.013 0.000 0.664 123 V HN 0.822 nan 8.190 nan 0.000 0.453 124 I N -2.912 117.668 120.570 0.016 0.000 3.042 124 I HA 0.584 4.756 4.170 0.002 0.000 0.310 124 I C -1.114 175.004 176.117 0.003 0.000 1.117 124 I CA -1.038 60.267 61.300 0.008 0.000 1.003 124 I CB 1.998 39.993 38.000 -0.008 0.000 1.228 124 I HN -0.136 nan 8.210 nan 0.000 0.443 125 N N 1.835 120.526 118.700 -0.015 0.000 2.456 125 N HA 0.766 5.508 4.740 0.002 0.000 0.288 125 N C -0.227 175.193 175.510 -0.150 0.000 1.059 125 N CA -0.281 52.712 53.050 -0.094 0.000 0.946 125 N CB 1.860 40.293 38.487 -0.090 0.000 1.150 125 N HN 1.066 nan 8.380 nan 0.000 0.479 126 G N 0.878 109.550 108.800 -0.212 0.000 2.428 126 G HA2 0.372 4.334 3.960 0.002 0.000 0.304 126 G HA3 0.372 4.334 3.960 0.002 0.000 0.304 126 G C -3.280 171.523 174.900 -0.162 0.000 1.303 126 G CA -0.644 44.353 45.100 -0.172 0.000 0.825 126 G HN 0.285 nan 8.290 nan 0.000 0.484 127 P HA 0.311 nan 4.420 nan 0.000 0.276 127 P C -0.026 177.263 177.300 -0.018 0.000 1.252 127 P CA 0.018 63.101 63.100 -0.029 0.000 0.802 127 P CB 0.553 32.278 31.700 0.041 0.000 1.035 128 T N 2.166 116.728 114.554 0.014 0.000 2.784 128 T HA 0.170 4.521 4.350 0.002 0.000 0.291 128 T C 0.558 175.257 174.700 -0.003 0.000 0.942 128 T CA 0.494 62.602 62.100 0.014 0.000 1.161 128 T CB -0.681 68.212 68.868 0.041 0.000 0.885 128 T HN 0.244 nan 8.240 nan 0.000 0.534 129 M N 4.231 123.811 119.600 -0.034 0.000 2.209 129 M HA 0.395 4.876 4.480 0.002 0.000 0.355 129 M C -0.416 175.824 176.300 -0.099 0.000 1.171 129 M CA -0.510 54.746 55.300 -0.073 0.000 1.069 129 M CB 1.026 33.584 32.600 -0.069 0.000 1.622 129 M HN 0.335 nan 8.290 nan 0.000 0.459 130 L N 4.382 125.496 121.223 -0.181 0.000 2.307 130 L HA 0.696 5.038 4.340 0.002 0.000 0.282 130 L C -0.399 176.364 176.870 -0.179 0.000 1.051 130 L CA -0.982 53.743 54.840 -0.192 0.000 0.804 130 L CB 1.203 43.079 42.059 -0.305 0.000 1.197 130 L HN 0.478 nan 8.230 nan 0.000 0.431 131 V N -0.797 119.049 119.914 -0.113 0.000 2.823 131 V HA 0.503 4.625 4.120 0.002 0.000 0.312 131 V C 0.500 176.558 176.094 -0.059 0.000 1.072 131 V CA -0.236 62.010 62.300 -0.090 0.000 0.937 131 V CB 1.720 33.516 31.823 -0.045 0.000 1.013 131 V HN 0.817 nan 8.190 nan 0.000 0.430 132 S N 1.685 117.344 115.700 -0.068 0.000 2.503 132 S HA 0.473 4.944 4.470 0.002 0.000 0.217 132 S C 1.278 175.885 174.600 0.011 0.000 0.999 132 S CA 0.551 58.727 58.200 -0.040 0.000 0.914 132 S CB -0.412 62.744 63.200 -0.073 0.000 0.782 132 S HN 2.546 nan 8.310 nan 0.000 0.520 133 G N 2.068 110.877 108.800 0.014 0.000 2.641 133 G HA2 -0.191 3.771 3.960 0.002 0.000 0.254 133 G HA3 -0.191 3.771 3.960 0.002 0.000 0.254 133 G C -3.050 171.768 174.900 -0.137 0.000 1.315 133 G CA -0.543 44.531 45.100 -0.042 0.000 0.907 133 G HN 0.455 nan 8.290 nan 0.000 0.572 134 P HA 0.442 nan 4.420 nan 0.000 0.264 134 P C 0.262 177.541 177.300 -0.035 0.000 1.193 134 P CA 0.837 63.847 63.100 -0.149 0.000 0.763 134 P CB 0.672 32.257 31.700 -0.192 0.000 0.810 135 A N 4.849 127.666 122.820 -0.005 0.000 2.477 135 A HA 0.229 4.550 4.320 0.002 0.000 0.246 135 A C 0.182 177.827 177.584 0.102 0.000 1.078 135 A CA -0.227 51.846 52.037 0.060 0.000 0.770 135 A CB -0.457 18.579 19.000 0.060 0.000 1.011 135 A HN 0.502 nan 8.150 nan 0.000 0.494 136 L N 2.621 123.959 121.223 0.191 0.000 2.331 136 L HA 0.595 4.936 4.340 0.002 0.000 0.278 136 L C 0.814 177.921 176.870 0.396 0.000 1.106 136 L CA -0.084 54.913 54.840 0.262 0.000 0.824 136 L CB 0.733 42.940 42.059 0.247 0.000 1.142 136 L HN 0.828 nan 8.230 nan 0.000 0.443 137 G N 2.548 111.511 108.800 0.272 0.000 2.695 137 G HA2 0.618 4.580 3.960 0.002 0.000 0.290 137 G HA3 0.618 4.580 3.960 0.002 0.000 0.290 137 G C -0.799 173.956 174.900 -0.243 0.000 1.410 137 G CA -0.865 44.262 45.100 0.045 0.000 0.844 137 G HN 0.658 nan 8.290 nan 0.000 0.478 138 I N -1.598 118.596 120.570 -0.627 0.000 2.823 138 I HA 0.476 4.647 4.170 0.002 0.000 0.290 138 I C 0.451 176.445 176.117 -0.205 0.000 1.091 138 I CA -0.473 60.554 61.300 -0.454 0.000 1.365 138 I CB 0.656 38.347 38.000 -0.514 0.000 1.427 138 I HN 0.318 nan 8.210 nan 0.000 0.583 139 T N 4.609 119.083 114.554 -0.134 0.000 2.750 139 T HA 0.234 4.585 4.350 0.002 0.000 0.277 139 T C 1.104 175.755 174.700 -0.083 0.000 0.996 139 T CA 1.312 63.359 62.100 -0.088 0.000 1.195 139 T CB -0.200 68.633 68.868 -0.059 0.000 0.963 139 T HN 1.254 nan 8.240 nan 0.000 0.516 140 G N 2.855 111.613 108.800 -0.069 0.000 2.148 140 G HA2 -0.175 3.786 3.960 0.002 0.000 0.254 140 G HA3 -0.175 3.786 3.960 0.002 0.000 0.254 140 G C 0.577 175.444 174.900 -0.055 0.000 0.981 140 G CA -0.033 45.035 45.100 -0.054 0.000 0.670 140 G HN 1.122 nan 8.290 nan 0.000 0.528 141 G N -1.308 107.446 108.800 -0.077 0.000 2.570 141 G HA2 0.398 4.360 3.960 0.002 0.000 0.276 141 G HA3 0.398 4.360 3.960 0.002 0.000 0.276 141 G C 0.697 175.590 174.900 -0.012 0.000 1.346 141 G CA 0.685 45.752 45.100 -0.056 0.000 1.034 141 G HN 0.679 nan 8.290 nan 0.000 0.512 142 H N -1.405 117.620 119.070 -0.074 0.000 2.389 142 H HA -0.118 4.440 4.556 0.002 0.000 0.299 142 H C 2.063 177.323 175.328 -0.114 0.000 1.081 142 H CA 1.810 57.795 56.048 -0.105 0.000 1.345 142 H CB -0.307 29.335 29.762 -0.201 0.000 1.393 142 H HN 0.407 nan 8.280 nan 0.000 0.520 143 c N 0.489 118.969 118.600 -0.200 0.000 2.492 143 c HA 0.351 4.923 4.570 0.002 0.000 0.317 143 c C 0.340 174.368 174.090 -0.103 0.000 1.347 143 c CA -1.172 55.040 56.329 -0.195 0.000 1.759 143 c CB -1.314 41.148 42.510 -0.081 0.000 2.127 143 c HN 0.353 nan 8.230 nan 0.000 0.579 144 D N 0.361 120.702 120.400 -0.097 0.000 2.437 144 D HA 0.226 4.867 4.640 0.002 0.000 0.259 144 D C -0.635 175.662 176.300 -0.004 0.000 1.118 144 D CA -0.179 53.787 54.000 -0.058 0.000 1.017 144 D CB 0.785 41.545 40.800 -0.066 0.000 1.120 144 D HN 0.554 nan 8.370 nan 0.000 0.541 145 H N 1.020 120.064 119.070 -0.042 0.000 2.697 145 H HA 0.369 4.927 4.556 0.002 0.000 0.270 145 H C -0.694 174.660 175.328 0.045 0.000 1.188 145 H CA -0.547 55.519 56.048 0.030 0.000 1.322 145 H CB -0.231 29.657 29.762 0.210 0.000 1.405 145 H HN 0.074 nan 8.280 nan 0.000 0.502 146 N N 5.149 123.722 118.700 -0.211 0.000 2.802 146 N HA 0.083 4.824 4.740 0.002 0.000 0.288 146 N C -0.042 175.318 175.510 -0.251 0.000 1.268 146 N CA 0.115 53.066 53.050 -0.165 0.000 1.035 146 N CB 0.363 38.790 38.487 -0.100 0.000 1.353 146 N HN 0.606 nan 8.380 nan 0.000 0.522 147 L N -0.704 120.251 121.223 -0.446 0.000 2.858 147 L HA 0.365 4.706 4.340 0.002 0.000 0.251 147 L C 0.056 176.796 176.870 -0.218 0.000 1.149 147 L CA 0.342 54.946 54.840 -0.393 0.000 0.955 147 L CB 0.481 42.167 42.059 -0.620 0.000 1.289 147 L HN 0.115 nan 8.230 nan 0.000 0.542 148 L N -0.381 120.763 121.223 -0.131 0.000 2.342 148 L HA 0.528 4.869 4.340 0.002 0.000 0.271 148 L C -2.020 174.875 176.870 0.041 0.000 1.008 148 L CA -1.904 52.886 54.840 -0.084 0.000 0.818 148 L CB 1.481 43.473 42.059 -0.111 0.000 1.296 148 L HN -0.162 nan 8.230 nan 0.000 0.427 149 P HA 0.075 nan 4.420 nan 0.000 0.267 149 P C -2.070 175.363 177.300 0.221 0.000 1.200 149 P CA -0.935 62.276 63.100 0.184 0.000 0.772 149 P CB 0.020 31.873 31.700 0.256 0.000 0.855 150 P HA -0.148 nan 4.420 nan 0.000 0.223 150 P C 0.811 178.168 177.300 0.095 0.000 1.144 150 P CA 1.226 64.388 63.100 0.103 0.000 0.783 150 P CB 0.260 31.993 31.700 0.056 0.000 0.771 151 E N -0.889 119.356 120.200 0.076 0.000 2.204 151 E HA -0.103 4.248 4.350 0.002 0.000 0.194 151 E C 1.563 178.099 176.600 -0.107 0.000 0.989 151 E CA 0.997 57.371 56.400 -0.044 0.000 0.824 151 E CB -0.840 28.782 29.700 -0.129 0.000 0.756 151 E HN 0.308 nan 8.360 nan 0.000 0.477 152 F N 0.501 120.476 119.950 0.042 0.000 2.367 152 F HA 0.039 4.567 4.527 0.002 0.000 0.298 152 F C 1.017 176.873 175.800 0.093 0.000 1.094 152 F CA 0.723 58.761 58.000 0.063 0.000 1.409 152 F CB -0.196 38.844 39.000 0.067 0.000 1.064 152 F HN -0.012 nan 8.300 nan 0.000 0.528 153 N N -0.134 118.712 118.700 0.242 0.000 2.727 153 N HA -0.317 4.424 4.740 0.002 0.000 0.249 153 N C -0.527 175.102 175.510 0.198 0.000 1.048 153 N CA -0.155 52.993 53.050 0.165 0.000 0.714 153 N CB -1.131 37.412 38.487 0.092 0.000 0.959 153 N HN 0.339 nan 8.380 nan 0.000 0.544 154 Y N 0.886 121.263 120.300 0.128 0.000 2.359 154 Y HA 0.350 4.901 4.550 0.002 0.000 0.334 154 Y C -0.104 175.838 175.900 0.070 0.000 1.058 154 Y CA 0.108 58.267 58.100 0.099 0.000 1.244 154 Y CB 0.929 39.453 38.460 0.107 0.000 1.187 154 Y HN 0.009 nan 8.280 nan 0.000 0.510 155 S N 3.856 119.208 115.700 -0.579 0.000 2.513 155 S HA 0.432 4.904 4.470 0.002 0.000 0.299 155 S C -0.555 173.446 174.600 -0.999 0.000 1.087 155 S CA -0.834 57.013 58.200 -0.588 0.000 1.012 155 S CB 1.218 64.260 63.200 -0.264 0.000 1.044 155 S HN 0.841 nan 8.310 nan 0.000 0.485 156 S N 1.244 116.561 115.700 -0.638 0.000 2.617 156 S HA 0.173 4.644 4.470 0.002 0.000 0.255 156 S C 0.990 175.455 174.600 -0.226 0.000 1.318 156 S CA -0.249 57.719 58.200 -0.387 0.000 0.978 156 S CB 0.190 63.315 63.200 -0.125 0.000 0.961 156 S HN 0.803 nan 8.310 nan 0.000 0.582 157 E N 0.564 120.689 120.200 -0.125 0.000 2.153 157 E HA -0.045 4.307 4.350 0.002 0.000 0.194 157 E C 1.602 178.173 176.600 -0.048 0.000 0.988 157 E CA 1.019 57.371 56.400 -0.081 0.000 0.811 157 E CB -0.625 29.018 29.700 -0.095 0.000 0.746 157 E HN 0.884 nan 8.360 nan 0.000 0.466 158 G N 0.070 108.845 108.800 -0.042 0.000 3.393 158 G HA2 0.123 4.084 3.960 0.002 0.000 0.255 158 G HA3 0.123 4.084 3.960 0.002 0.000 0.255 158 G C 0.097 175.018 174.900 0.035 0.000 1.097 158 G CA -0.318 44.789 45.100 0.010 0.000 0.780 158 G HN -0.029 nan 8.290 nan 0.000 0.540 159 V N 1.923 121.830 119.914 -0.012 0.000 2.493 159 V HA 0.297 4.419 4.120 0.002 0.000 0.292 159 V C 0.386 176.499 176.094 0.032 0.000 1.016 159 V CA -0.080 62.213 62.300 -0.012 0.000 1.097 159 V CB 0.519 32.298 31.823 -0.072 0.000 0.947 159 V HN 0.281 nan 8.190 nan 0.000 0.479 160 V N 1.729 121.695 119.914 0.088 0.000 2.841 160 V HA 0.679 4.800 4.120 0.002 0.000 0.310 160 V C -0.425 175.764 176.094 0.158 0.000 1.090 160 V CA -0.674 61.703 62.300 0.129 0.000 0.930 160 V CB 2.496 34.416 31.823 0.163 0.000 1.014 160 V HN 0.701 nan 8.190 nan 0.000 0.425 161 D N 2.409 122.878 120.400 0.115 0.000 2.673 161 D HA 0.280 4.921 4.640 0.002 0.000 0.278 161 D C 0.190 176.549 176.300 0.098 0.000 1.393 161 D CA 0.575 54.632 54.000 0.094 0.000 0.805 161 D CB 1.337 42.156 40.800 0.032 0.000 1.110 161 D HN 0.899 nan 8.370 nan 0.000 0.476 162 S N -0.864 114.900 115.700 0.106 0.000 2.565 162 S HA 0.421 4.892 4.470 0.002 0.000 0.269 162 S C -2.619 171.985 174.600 0.007 0.000 1.153 162 S CA -0.965 57.278 58.200 0.072 0.000 0.835 162 S CB 2.697 65.958 63.200 0.101 0.000 1.122 162 S HN -0.347 nan 8.310 nan 0.000 0.462 163 P HA -0.010 nan 4.420 nan 0.000 0.216 163 P C 0.563 177.668 177.300 -0.324 0.000 1.150 163 P CA 1.352 64.267 63.100 -0.308 0.000 0.843 163 P CB -0.066 31.346 31.700 -0.480 0.000 0.787 164 W N -0.247 121.041 121.300 -0.020 0.000 2.576 164 W HA 0.041 4.702 4.660 0.002 0.000 0.270 164 W C 2.321 178.837 176.519 -0.005 0.000 1.255 164 W CA 0.246 57.583 57.345 -0.014 0.000 1.314 164 W CB -0.395 29.061 29.460 -0.007 0.000 1.101 164 W HN 0.012 nan 8.180 nan 0.000 0.595 165 E N 0.459 120.777 120.200 0.195 0.000 2.072 165 E HA -0.186 4.165 4.350 0.002 0.000 0.191 165 E C 2.348 178.996 176.600 0.081 0.000 0.985 165 E CA 1.306 57.783 56.400 0.127 0.000 0.801 165 E CB -0.334 29.429 29.700 0.105 0.000 0.750 165 E HN 0.214 nan 8.360 nan 0.000 0.452 166 A N 1.298 124.132 122.820 0.024 0.000 1.858 166 A HA -0.219 4.102 4.320 0.002 0.000 0.216 166 A C 2.063 179.612 177.584 -0.058 0.000 1.190 166 A CA 1.546 53.551 52.037 -0.053 0.000 0.617 166 A CB -0.438 18.442 19.000 -0.199 0.000 0.827 166 A HN 0.013 nan 8.150 nan 0.000 0.443 167 R N -0.062 120.400 120.500 -0.063 0.000 2.162 167 R HA -0.217 4.124 4.340 0.002 0.000 0.245 167 R C 2.250 178.596 176.300 0.076 0.000 1.129 167 R CA 2.393 58.498 56.100 0.009 0.000 0.940 167 R CB -0.495 29.865 30.300 0.099 0.000 0.875 167 R HN 0.634 nan 8.270 nan 0.000 0.437 168 K N -1.021 119.445 120.400 0.110 0.000 2.147 168 K HA -0.148 4.173 4.320 0.002 0.000 0.205 168 K C 1.856 178.496 176.600 0.067 0.000 1.049 168 K CA 1.571 57.915 56.287 0.095 0.000 0.936 168 K CB -0.085 32.477 32.500 0.104 0.000 0.722 168 K HN 0.051 nan 8.250 nan 0.000 0.446 169 M N 0.326 119.965 119.600 0.065 0.000 2.319 169 M HA -0.064 4.417 4.480 0.002 0.000 0.265 169 M C 1.563 177.902 176.300 0.065 0.000 1.068 169 M CA 1.092 56.437 55.300 0.075 0.000 1.118 169 M CB 0.119 32.763 32.600 0.074 0.000 1.395 169 M HN -0.045 nan 8.290 nan 0.000 0.435 170 V N -0.039 119.897 119.914 0.036 0.000 2.270 170 V HA -0.268 3.854 4.120 0.002 0.000 0.245 170 V C 2.300 178.386 176.094 -0.013 0.000 1.043 170 V CA 1.846 64.161 62.300 0.025 0.000 1.014 170 V CB -0.634 31.202 31.823 0.022 0.000 0.645 170 V HN 0.427 nan 8.190 nan 0.000 0.447 171 R N 0.251 120.737 120.500 -0.024 0.000 2.113 171 R HA -0.268 4.073 4.340 0.002 0.000 0.244 171 R C 2.416 178.645 176.300 -0.119 0.000 1.142 171 R CA 2.150 58.189 56.100 -0.102 0.000 0.953 171 R CB -0.457 29.826 30.300 -0.028 0.000 0.860 171 R HN 0.457 nan 8.270 nan 0.000 0.438 172 K N 0.405 120.784 120.400 -0.035 0.000 2.097 172 K HA -0.133 4.188 4.320 0.002 0.000 0.206 172 K C 1.686 178.304 176.600 0.030 0.000 1.049 172 K CA 1.531 57.807 56.287 -0.018 0.000 0.933 172 K CB 0.055 32.635 32.500 0.133 0.000 0.717 172 K HN 0.077 nan 8.250 nan 0.000 0.442 173 N N 0.763 119.540 118.700 0.128 0.000 2.142 173 N HA -0.147 4.594 4.740 0.002 0.000 0.186 173 N C 1.700 177.244 175.510 0.057 0.000 1.023 173 N CA 0.908 54.095 53.050 0.229 0.000 0.852 173 N CB -0.242 38.363 38.487 0.198 0.000 0.998 173 N HN 0.209 nan 8.380 nan 0.000 0.424 174 R N 1.507 121.970 120.500 -0.061 0.000 2.083 174 R HA -0.140 4.202 4.340 0.002 0.000 0.237 174 R C 2.030 178.211 176.300 -0.198 0.000 1.137 174 R CA 1.564 57.579 56.100 -0.141 0.000 0.951 174 R CB -0.159 29.974 30.300 -0.279 0.000 0.851 174 R HN 0.187 nan 8.270 nan 0.000 0.434 175 K N -0.316 119.902 120.400 -0.303 0.000 2.034 175 K HA -0.213 4.108 4.320 0.002 0.000 0.214 175 K C 1.380 177.676 176.600 -0.507 0.000 1.051 175 K CA 2.001 58.009 56.287 -0.465 0.000 0.931 175 K CB -0.240 31.845 32.500 -0.692 0.000 0.715 175 K HN 0.351 nan 8.250 nan 0.000 0.446 176 Y N -1.068 119.044 120.300 -0.314 0.000 2.461 176 Y HA 0.191 4.742 4.550 0.002 0.000 0.277 176 Y C 1.130 176.847 175.900 -0.305 0.000 1.182 176 Y CA -0.034 57.778 58.100 -0.481 0.000 1.276 176 Y CB 1.200 38.969 38.460 -1.152 0.000 1.087 176 Y HN 0.446 nan 8.280 nan 0.000 0.519 177 G N -0.300 108.467 108.800 -0.055 0.000 2.164 177 G HA2 -0.104 3.857 3.960 0.002 0.000 0.154 177 G HA3 -0.104 3.857 3.960 0.002 0.000 0.154 177 G C 0.161 175.080 174.900 0.033 0.000 1.014 177 G CA -0.447 44.648 45.100 -0.008 0.000 0.683 177 G HN 0.469 nan 8.290 nan 0.000 0.500 178 A N 0.176 123.038 122.820 0.070 0.000 2.483 178 A HA 0.525 4.846 4.320 0.002 0.000 0.238 178 A C 1.132 178.731 177.584 0.025 0.000 1.070 178 A CA 1.000 53.081 52.037 0.073 0.000 0.770 178 A CB 0.328 19.395 19.000 0.112 0.000 1.008 178 A HN 0.200 nan 8.150 nan 0.000 0.497 179 D N -0.221 120.183 120.400 0.007 0.000 2.262 179 D HA 0.094 4.735 4.640 0.002 0.000 0.212 179 D C 0.672 176.974 176.300 0.003 0.000 0.964 179 D CA 0.771 54.767 54.000 -0.006 0.000 0.875 179 D CB 0.125 40.904 40.800 -0.036 0.000 0.996 179 D HN 0.523 nan 8.370 nan 0.000 0.497 180 L N -1.277 119.943 121.223 -0.005 0.000 2.277 180 L HA 0.554 4.895 4.340 0.002 0.000 0.254 180 L C -0.828 176.059 176.870 0.027 0.000 1.044 180 L CA -0.934 53.914 54.840 0.013 0.000 0.842 180 L CB 1.338 43.388 42.059 -0.015 0.000 1.422 180 L HN -0.292 nan 8.230 nan 0.000 0.422 181 I N 1.504 122.103 120.570 0.048 0.000 2.378 181 I HA 0.434 4.605 4.170 0.002 0.000 0.291 181 I C -0.089 176.073 176.117 0.076 0.000 0.992 181 I CA -0.341 61.001 61.300 0.069 0.000 1.154 181 I CB 1.735 39.787 38.000 0.086 0.000 1.315 181 I HN 0.752 nan 8.210 nan 0.000 0.448 182 K N 7.535 127.976 120.400 0.067 0.000 2.206 182 K HA 0.613 4.934 4.320 0.002 0.000 0.264 182 K C -1.107 175.608 176.600 0.192 0.000 0.967 182 K CA -0.301 56.020 56.287 0.056 0.000 0.844 182 K CB 1.198 33.691 32.500 -0.012 0.000 1.099 182 K HN 0.388 nan 8.250 nan 0.000 0.441 183 F N 1.163 121.160 119.950 0.078 0.000 2.611 183 F HA 0.677 5.205 4.527 0.001 0.000 0.324 183 F C -1.201 174.741 175.800 0.237 0.000 1.061 183 F CA -1.322 56.774 58.000 0.160 0.000 0.954 183 F CB 0.905 39.981 39.000 0.127 0.000 1.301 183 F HN 0.325 nan 8.300 nan 0.000 0.482 184 c N 2.196 121.079 118.600 0.471 0.000 2.285 184 c HA 0.722 5.293 4.570 0.002 0.000 0.335 184 c C 1.183 175.585 174.090 0.519 0.000 1.267 184 c CA 0.279 56.824 56.329 0.359 0.000 1.762 184 c CB 0.031 42.669 42.510 0.213 0.000 2.365 184 c HN 1.026 nan 8.230 nan 0.000 0.527 185 A N 2.553 125.607 122.820 0.390 0.000 2.167 185 A HA 0.338 4.659 4.320 0.002 0.000 0.208 185 A C 1.023 178.771 177.584 0.275 0.000 1.198 185 A CA 0.748 53.024 52.037 0.398 0.000 0.863 185 A CB -0.019 19.128 19.000 0.245 0.000 0.904 185 A HN 0.821 nan 8.150 nan 0.000 0.484 186 T N -3.968 110.743 114.554 0.262 0.000 2.858 186 T HA 0.622 4.973 4.350 0.002 0.000 0.285 186 T C 0.650 175.505 174.700 0.258 0.000 1.052 186 T CA -0.115 62.109 62.100 0.206 0.000 1.009 186 T CB 1.003 69.957 68.868 0.143 0.000 1.241 186 T HN 0.568 nan 8.240 nan 0.000 0.542 187 G N -1.308 107.605 108.800 0.188 0.000 2.653 187 G HA2 0.554 4.515 3.960 0.002 0.000 0.265 187 G HA3 0.554 4.515 3.960 0.002 0.000 0.265 187 G C 0.145 175.168 174.900 0.205 0.000 1.237 187 G CA -0.275 44.934 45.100 0.180 0.000 0.946 187 G HN 1.125 nan 8.290 nan 0.000 0.522 188 G N -2.671 106.173 108.800 0.073 0.000 2.727 188 G HA2 0.447 4.408 3.960 0.002 0.000 0.289 188 G HA3 0.447 4.408 3.960 0.002 0.000 0.289 188 G C 0.457 175.343 174.900 -0.024 0.000 1.418 188 G CA 0.121 45.166 45.100 -0.093 0.000 0.818 188 G HN 0.591 nan 8.290 nan 0.000 0.486 189 V N 0.805 120.671 119.914 -0.081 0.000 2.323 189 V HA -0.060 4.062 4.120 0.002 0.000 0.244 189 V C 2.575 178.677 176.094 0.013 0.000 1.041 189 V CA 1.316 63.565 62.300 -0.086 0.000 1.025 189 V CB -0.337 31.388 31.823 -0.163 0.000 0.656 189 V HN 0.558 nan 8.190 nan 0.000 0.451 190 M N 0.569 120.231 119.600 0.105 0.000 2.558 190 M HA 0.115 4.596 4.480 0.002 0.000 0.255 190 M C 1.048 177.368 176.300 0.033 0.000 1.113 190 M CA 0.375 55.712 55.300 0.061 0.000 1.097 190 M CB -0.989 31.639 32.600 0.046 0.000 1.426 190 M HN 0.513 nan 8.290 nan 0.000 0.488 191 S N 0.575 116.331 115.700 0.094 0.000 2.585 191 S HA 0.510 4.981 4.470 0.002 0.000 0.277 191 S C 0.141 174.737 174.600 -0.008 0.000 1.241 191 S CA -0.908 57.294 58.200 0.004 0.000 1.041 191 S CB 1.994 65.213 63.200 0.032 0.000 0.987 191 S HN 0.319 nan 8.310 nan 0.000 0.512 192 R N 1.097 121.563 120.500 -0.055 0.000 2.438 192 R HA 0.109 4.450 4.340 0.002 0.000 0.287 192 R C -0.001 176.277 176.300 -0.036 0.000 1.077 192 R CA 0.198 56.266 56.100 -0.054 0.000 1.034 192 R CB -0.091 30.157 30.300 -0.088 0.000 0.993 192 R HN 0.908 nan 8.270 nan 0.000 0.459 193 N N 1.381 120.066 118.700 -0.024 0.000 2.738 193 N HA -0.174 4.567 4.740 0.002 0.000 0.249 193 N C -1.777 173.732 175.510 -0.002 0.000 1.047 193 N CA 1.502 54.542 53.050 -0.017 0.000 0.707 193 N CB -0.715 37.758 38.487 -0.025 0.000 0.937 193 N HN 0.747 nan 8.380 nan 0.000 0.545 194 T N -2.663 111.901 114.554 0.017 0.000 2.893 194 T HA 0.510 4.861 4.350 0.002 0.000 0.291 194 T C -0.756 173.965 174.700 0.035 0.000 1.028 194 T CA -1.005 61.118 62.100 0.039 0.000 0.995 194 T CB 2.259 71.181 68.868 0.090 0.000 1.051 194 T HN 0.104 nan 8.240 nan 0.000 0.470 195 D N 1.532 121.955 120.400 0.037 0.000 2.280 195 D HA 0.342 4.983 4.640 0.002 0.000 0.236 195 D C 1.048 177.382 176.300 0.057 0.000 1.082 195 D CA -0.697 53.322 54.000 0.032 0.000 0.834 195 D CB 1.552 42.364 40.800 0.020 0.000 1.100 195 D HN 0.280 nan 8.370 nan 0.000 0.486 196 V N 4.082 124.028 119.914 0.054 0.000 2.490 196 V HA -0.205 3.916 4.120 0.002 0.000 0.250 196 V C 1.432 177.612 176.094 0.143 0.000 1.061 196 V CA 1.690 64.045 62.300 0.092 0.000 1.064 196 V CB -0.521 31.326 31.823 0.039 0.000 0.670 196 V HN 0.587 nan 8.190 nan 0.000 0.461 197 N N -0.269 118.485 118.700 0.089 0.000 2.353 197 N HA 0.217 4.958 4.740 0.002 0.000 0.185 197 N C 0.440 175.983 175.510 0.055 0.000 1.098 197 N CA 0.461 53.548 53.050 0.062 0.000 0.872 197 N CB 0.114 38.585 38.487 -0.028 0.000 0.970 197 N HN 0.433 nan 8.380 nan 0.000 0.467 198 A N 1.202 124.057 122.820 0.058 0.000 2.309 198 A HA 0.168 4.489 4.320 0.002 0.000 0.290 198 A C 0.170 177.800 177.584 0.076 0.000 1.206 198 A CA -0.461 51.608 52.037 0.053 0.000 0.850 198 A CB 0.229 19.252 19.000 0.038 0.000 1.118 198 A HN 0.159 nan 8.150 nan 0.000 0.523 199 K N 2.919 123.366 120.400 0.078 0.000 2.472 199 K HA 0.044 4.365 4.320 0.002 0.000 0.280 199 K C -0.254 176.401 176.600 0.092 0.000 1.028 199 K CA 0.662 57.010 56.287 0.103 0.000 1.045 199 K CB 0.180 32.740 32.500 0.099 0.000 0.902 199 K HN 0.803 nan 8.250 nan 0.000 0.478 200 Q N 3.186 123.055 119.800 0.116 0.000 2.274 200 Q HA 0.409 4.751 4.340 0.002 0.000 0.260 200 Q C -1.162 174.925 176.000 0.145 0.000 0.974 200 Q CA -0.918 54.910 55.803 0.042 0.000 0.876 200 Q CB 1.132 29.859 28.738 -0.019 0.000 1.297 200 Q HN 0.525 nan 8.270 nan 0.000 0.446 201 F N -0.605 119.387 119.950 0.071 0.000 2.145 201 F HA -0.232 4.295 4.527 0.001 0.000 0.512 201 F C 0.491 176.302 175.800 0.018 0.000 1.281 201 F CA 0.330 58.347 58.000 0.029 0.000 1.641 201 F CB -1.187 37.821 39.000 0.013 0.000 2.656 201 F HN 0.676 nan 8.300 nan 0.000 0.720 202 T N 0.973 115.658 114.554 0.220 0.000 2.795 202 T HA 0.337 4.688 4.350 0.002 0.000 0.314 202 T C 0.993 175.732 174.700 0.065 0.000 1.069 202 T CA -0.216 61.949 62.100 0.108 0.000 1.071 202 T CB 0.925 69.828 68.868 0.059 0.000 0.988 202 T HN 0.822 nan 8.240 nan 0.000 0.543 203 L N 0.302 121.543 121.223 0.029 0.000 2.131 203 L HA 0.031 4.372 4.340 0.002 0.000 0.210 203 L C 2.641 179.466 176.870 -0.075 0.000 1.092 203 L CA 1.794 56.628 54.840 -0.011 0.000 0.759 203 L CB -0.898 41.163 42.059 0.004 0.000 0.903 203 L HN 0.940 nan 8.230 nan 0.000 0.435 204 E N -0.443 119.715 120.200 -0.070 0.000 2.077 204 E HA -0.263 4.088 4.350 0.002 0.000 0.193 204 E C 1.982 178.464 176.600 -0.197 0.000 0.989 204 E CA 1.579 57.909 56.400 -0.117 0.000 0.800 204 E CB -0.001 29.648 29.700 -0.084 0.000 0.746 204 E HN 0.663 nan 8.360 nan 0.000 0.452 205 E N -0.051 120.039 120.200 -0.183 0.000 2.047 205 E HA -0.172 4.179 4.350 0.002 0.000 0.191 205 E C 2.173 178.434 176.600 -0.565 0.000 0.987 205 E CA 1.147 57.359 56.400 -0.312 0.000 0.799 205 E CB -0.033 29.588 29.700 -0.133 0.000 0.752 205 E HN 0.293 nan 8.360 nan 0.000 0.449 206 M N 0.487 119.774 119.600 -0.522 0.000 2.108 206 M HA -0.204 4.277 4.480 0.002 0.000 0.261 206 M C 2.113 178.145 176.300 -0.446 0.000 1.066 206 M CA 1.499 56.419 55.300 -0.633 0.000 1.107 206 M CB -0.156 32.285 32.600 -0.264 0.000 1.356 206 M HN -0.032 nan 8.290 nan 0.000 0.406 207 K N -0.061 120.167 120.400 -0.288 0.000 2.148 207 K HA -0.068 4.253 4.320 0.002 0.000 0.204 207 K C 2.035 178.472 176.600 -0.271 0.000 1.050 207 K CA 1.240 57.394 56.287 -0.223 0.000 0.942 207 K CB -0.145 32.260 32.500 -0.157 0.000 0.724 207 K HN 0.287 nan 8.250 nan 0.000 0.446 208 A N 1.531 124.146 122.820 -0.342 0.000 1.873 208 A HA -0.135 4.186 4.320 0.002 0.000 0.215 208 A C 2.084 179.465 177.584 -0.338 0.000 1.186 208 A CA 1.189 53.004 52.037 -0.369 0.000 0.616 208 A CB -0.554 18.177 19.000 -0.448 0.000 0.823 208 A HN 0.157 nan 8.150 nan 0.000 0.442 209 I N -0.341 119.971 120.570 -0.430 0.000 2.163 209 I HA -0.245 3.926 4.170 0.002 0.000 0.243 209 I C 2.320 178.266 176.117 -0.285 0.000 1.085 209 I CA 1.355 62.414 61.300 -0.401 0.000 1.347 209 I CB -0.414 37.170 38.000 -0.694 0.000 1.044 209 I HN 0.159 nan 8.210 nan 0.000 0.408 210 V N 0.428 120.156 119.914 -0.309 0.000 2.323 210 V HA -0.279 3.842 4.120 0.002 0.000 0.244 210 V C 2.312 178.199 176.094 -0.345 0.000 1.041 210 V CA 2.062 64.158 62.300 -0.340 0.000 1.025 210 V CB -0.650 31.007 31.823 -0.277 0.000 0.656 210 V HN 0.513 nan 8.190 nan 0.000 0.451 211 D N -0.021 120.252 120.400 -0.210 0.000 2.092 211 D HA -0.245 4.396 4.640 0.002 0.000 0.193 211 D C 2.149 178.402 176.300 -0.078 0.000 0.994 211 D CA 1.810 55.742 54.000 -0.114 0.000 0.828 211 D CB 0.208 40.941 40.800 -0.112 0.000 0.963 211 D HN 0.429 nan 8.370 nan 0.000 0.450 212 E N 0.540 120.686 120.200 -0.089 0.000 2.077 212 E HA -0.112 4.239 4.350 0.002 0.000 0.193 212 E C 1.827 178.479 176.600 0.085 0.000 0.989 212 E CA 1.571 57.965 56.400 -0.009 0.000 0.800 212 E CB -0.454 29.248 29.700 0.004 0.000 0.746 212 E HN 0.307 nan 8.360 nan 0.000 0.452 213 A N -0.438 122.401 122.820 0.032 0.000 1.898 213 A HA -0.161 4.160 4.320 0.002 0.000 0.216 213 A C 2.004 179.690 177.584 0.170 0.000 1.181 213 A CA 1.677 53.773 52.037 0.098 0.000 0.620 213 A CB -0.898 18.116 19.000 0.023 0.000 0.819 213 A HN 0.487 nan 8.150 nan 0.000 0.442 214 H N -1.260 117.827 119.070 0.028 0.000 2.421 214 H HA -0.122 4.435 4.556 0.002 0.000 0.298 214 H C 2.173 177.484 175.328 -0.028 0.000 1.087 214 H CA 0.973 57.026 56.048 0.008 0.000 1.330 214 H CB 0.026 29.787 29.762 -0.002 0.000 1.388 214 H HN 0.580 nan 8.280 nan 0.000 0.526 215 N N 0.217 118.940 118.700 0.038 0.000 2.205 215 N HA -0.164 4.578 4.740 0.002 0.000 0.186 215 N C 1.075 176.432 175.510 -0.256 0.000 1.015 215 N CA 1.096 54.056 53.050 -0.150 0.000 0.862 215 N CB 0.064 38.386 38.487 -0.275 0.000 0.986 215 N HN 0.432 nan 8.380 nan 0.000 0.429 216 H N -1.785 117.314 119.070 0.049 0.000 2.549 216 H HA 0.277 4.834 4.556 0.002 0.000 0.279 216 H C 0.996 176.346 175.328 0.036 0.000 1.018 216 H CA 0.582 56.649 56.048 0.032 0.000 1.175 216 H CB 0.261 30.036 29.762 0.022 0.000 1.485 216 H HN 0.296 nan 8.280 nan 0.000 0.543 217 G N 1.743 110.616 108.800 0.121 0.000 2.198 217 G HA2 -0.307 3.654 3.960 0.002 0.000 0.260 217 G HA3 -0.307 3.654 3.960 0.002 0.000 0.260 217 G C 0.184 175.149 174.900 0.107 0.000 1.025 217 G CA 0.229 45.381 45.100 0.086 0.000 0.769 217 G HN 0.257 nan 8.290 nan 0.000 0.507 218 M N -0.499 119.195 119.600 0.156 0.000 2.277 218 M HA 0.504 4.985 4.480 0.002 0.000 0.350 218 M C 0.695 177.117 176.300 0.203 0.000 1.180 218 M CA -0.348 55.037 55.300 0.141 0.000 1.103 218 M CB 1.231 33.906 32.600 0.124 0.000 1.577 218 M HN 0.080 nan 8.290 nan 0.000 0.459 219 K N 0.994 121.485 120.400 0.152 0.000 2.107 219 K HA 0.567 4.889 4.320 0.002 0.000 0.251 219 K C -1.203 175.485 176.600 0.147 0.000 1.012 219 K CA -0.350 56.048 56.287 0.185 0.000 0.920 219 K CB 1.151 33.730 32.500 0.131 0.000 1.033 219 K HN 0.424 nan 8.250 nan 0.000 0.478 220 V N 1.885 121.891 119.914 0.154 0.000 2.443 220 V HA 0.513 4.634 4.120 0.002 0.000 0.293 220 V C -0.615 175.509 176.094 0.051 0.000 1.021 220 V CA -1.118 61.240 62.300 0.096 0.000 0.848 220 V CB 1.349 33.221 31.823 0.082 0.000 0.998 220 V HN 0.861 nan 8.190 nan 0.000 0.424 221 A N 3.802 126.619 122.820 -0.006 0.000 2.306 221 A HA 0.922 5.243 4.320 0.002 0.000 0.314 221 A C 0.193 177.624 177.584 -0.255 0.000 1.164 221 A CA -0.185 51.803 52.037 -0.082 0.000 0.822 221 A CB 1.181 20.140 19.000 -0.067 0.000 1.130 221 A HN 1.474 nan 8.150 nan 0.000 0.496 222 A N 1.835 124.454 122.820 -0.334 0.000 2.410 222 A HA 0.535 4.857 4.320 0.002 0.000 0.289 222 A C -0.360 177.057 177.584 -0.279 0.000 1.200 222 A CA -0.560 51.109 52.037 -0.613 0.000 0.751 222 A CB -0.160 18.362 19.000 -0.796 0.000 1.161 222 A HN 1.187 nan 8.150 nan 0.000 0.459 223 H N 2.343 121.274 119.070 -0.232 0.000 3.157 223 H HA 0.344 4.901 4.556 0.002 0.000 0.299 223 H C 0.104 175.380 175.328 -0.087 0.000 0.961 223 H CA 1.425 57.434 56.048 -0.064 0.000 1.428 223 H CB 0.338 30.147 29.762 0.080 0.000 1.459 223 H HN 0.911 nan 8.280 nan 0.000 0.566 224 A N 6.020 128.553 122.820 -0.478 0.000 2.541 224 A HA 0.196 4.517 4.320 0.002 0.000 0.285 224 A C -0.450 176.911 177.584 -0.372 0.000 1.058 224 A CA -0.732 51.114 52.037 -0.318 0.000 0.886 224 A CB 0.428 19.355 19.000 -0.121 0.000 1.411 224 A HN 0.927 nan 8.150 nan 0.000 0.403 225 H N 2.234 121.135 119.070 -0.283 0.000 2.320 225 H HA 0.110 4.667 4.556 0.001 0.000 0.309 225 H C 1.735 177.050 175.328 -0.022 0.000 1.057 225 H CA 1.663 57.563 56.048 -0.246 0.000 1.374 225 H CB 0.163 29.762 29.762 -0.273 0.000 1.421 225 H HN 0.735 nan 8.280 nan 0.000 0.532 226 G N 0.500 109.471 108.800 0.285 0.000 2.569 226 G HA2 0.198 4.159 3.960 0.002 0.000 0.249 226 G HA3 0.198 4.159 3.960 0.002 0.000 0.249 226 G C 0.986 176.015 174.900 0.216 0.000 1.216 226 G CA -0.300 45.021 45.100 0.368 0.000 0.845 226 G HN 0.241 nan 8.290 nan 0.000 0.568 227 L N 2.068 123.405 121.223 0.190 0.000 2.095 227 L HA 0.124 4.466 4.340 0.002 0.000 0.204 227 L C 2.435 179.357 176.870 0.086 0.000 1.080 227 L CA 1.270 56.188 54.840 0.130 0.000 0.759 227 L CB -0.516 41.605 42.059 0.104 0.000 0.914 227 L HN 0.642 nan 8.230 nan 0.000 0.439 228 I N -0.718 119.897 120.570 0.075 0.000 2.286 228 I HA -0.162 4.009 4.170 0.002 0.000 0.248 228 I C 2.182 178.346 176.117 0.079 0.000 1.115 228 I CA 1.453 62.792 61.300 0.064 0.000 1.392 228 I CB -0.530 37.501 38.000 0.052 0.000 1.065 228 I HN 0.343 nan 8.210 nan 0.000 0.418 229 G N 1.021 109.877 108.800 0.093 0.000 2.433 229 G HA2 -0.240 3.721 3.960 0.002 0.000 0.216 229 G HA3 -0.240 3.721 3.960 0.002 0.000 0.216 229 G C 1.599 176.551 174.900 0.087 0.000 1.186 229 G CA 1.166 46.331 45.100 0.108 0.000 0.779 229 G HN 0.452 nan 8.290 nan 0.000 0.543 230 I N 0.692 121.298 120.570 0.059 0.000 2.113 230 I HA -0.270 3.901 4.170 0.002 0.000 0.242 230 I C 2.849 178.994 176.117 0.047 0.000 1.064 230 I CA 1.670 62.991 61.300 0.035 0.000 1.320 230 I CB -0.232 37.786 38.000 0.031 0.000 1.028 230 I HN 0.118 nan 8.210 nan 0.000 0.406 231 K N 0.593 121.025 120.400 0.054 0.000 2.089 231 K HA -0.251 4.070 4.320 0.002 0.000 0.210 231 K C 2.190 178.824 176.600 0.057 0.000 1.048 231 K CA 1.890 58.207 56.287 0.050 0.000 0.926 231 K CB -0.349 32.180 32.500 0.048 0.000 0.714 231 K HN 0.423 nan 8.250 nan 0.000 0.448 232 A N 1.099 123.963 122.820 0.074 0.000 1.898 232 A HA 0.039 4.360 4.320 0.002 0.000 0.214 232 A C 2.345 179.993 177.584 0.106 0.000 1.183 232 A CA 1.366 53.454 52.037 0.086 0.000 0.622 232 A CB -0.496 18.567 19.000 0.106 0.000 0.824 232 A HN 0.317 nan 8.150 nan 0.000 0.444 233 A N 0.405 123.303 122.820 0.130 0.000 1.865 233 A HA -0.144 4.178 4.320 0.002 0.000 0.217 233 A C 2.100 179.747 177.584 0.104 0.000 1.191 233 A CA 1.663 53.795 52.037 0.157 0.000 0.623 233 A CB -0.736 18.314 19.000 0.083 0.000 0.826 233 A HN 0.481 nan 8.150 nan 0.000 0.444 234 I N -0.482 120.128 120.570 0.067 0.000 2.163 234 I HA -0.320 3.852 4.170 0.002 0.000 0.243 234 I C 2.518 178.666 176.117 0.053 0.000 1.085 234 I CA 1.841 63.173 61.300 0.054 0.000 1.347 234 I CB -0.301 37.723 38.000 0.040 0.000 1.044 234 I HN 0.301 nan 8.210 nan 0.000 0.408 235 K N 0.622 121.052 120.400 0.049 0.000 2.103 235 K HA -0.162 4.159 4.320 0.002 0.000 0.207 235 K C 2.194 178.813 176.600 0.031 0.000 1.048 235 K CA 1.487 57.796 56.287 0.037 0.000 0.930 235 K CB -0.228 32.291 32.500 0.033 0.000 0.716 235 K HN 0.357 nan 8.250 nan 0.000 0.444 236 A N 0.192 123.034 122.820 0.038 0.000 2.014 236 A HA 0.035 4.357 4.320 0.002 0.000 0.218 236 A C 1.432 179.024 177.584 0.013 0.000 1.163 236 A CA 1.488 53.531 52.037 0.009 0.000 0.652 236 A CB -0.192 18.814 19.000 0.010 0.000 0.808 236 A HN 0.442 nan 8.150 nan 0.000 0.449 237 G N -1.124 107.708 108.800 0.053 0.000 2.155 237 G HA2 0.044 4.005 3.960 0.002 0.000 0.135 237 G HA3 0.044 4.005 3.960 0.002 0.000 0.135 237 G C 0.227 175.202 174.900 0.124 0.000 1.023 237 G CA 0.143 45.295 45.100 0.087 0.000 0.688 237 G HN 1.613 nan 8.290 nan 0.000 0.499 238 V N -2.117 117.858 119.914 0.102 0.000 3.139 238 V HA 0.387 4.508 4.120 0.002 0.000 0.307 238 V C 1.125 177.293 176.094 0.123 0.000 1.095 238 V CA 0.957 63.321 62.300 0.106 0.000 1.160 238 V CB 0.978 32.845 31.823 0.073 0.000 1.003 238 V HN 0.179 nan 8.190 nan 0.000 0.489 239 D N 1.511 121.994 120.400 0.138 0.000 2.201 239 D HA 0.062 4.703 4.640 0.002 0.000 0.209 239 D C 0.958 177.305 176.300 0.079 0.000 0.961 239 D CA 1.540 55.618 54.000 0.130 0.000 0.861 239 D CB 0.430 41.329 40.800 0.165 0.000 0.997 239 D HN 0.836 nan 8.370 nan 0.000 0.486 240 S N 0.220 115.951 115.700 0.053 0.000 2.542 240 S HA 0.529 5.000 4.470 0.002 0.000 0.293 240 S C -0.556 174.024 174.600 -0.034 0.000 1.089 240 S CA -0.859 57.353 58.200 0.021 0.000 0.961 240 S CB 2.718 65.941 63.200 0.039 0.000 1.062 240 S HN -0.145 nan 8.310 nan 0.000 0.483 241 V N 3.136 123.021 119.914 -0.049 0.000 2.383 241 V HA 0.384 4.505 4.120 0.002 0.000 0.275 241 V C -0.069 175.937 176.094 -0.146 0.000 1.036 241 V CA -0.582 61.657 62.300 -0.102 0.000 0.889 241 V CB 1.014 32.790 31.823 -0.079 0.000 0.985 241 V HN 0.860 nan 8.190 nan 0.000 0.459 242 E N 4.503 124.570 120.200 -0.221 0.000 2.366 242 E HA 0.262 4.613 4.350 0.002 0.000 0.266 242 E C 0.900 177.150 176.600 -0.584 0.000 1.051 242 E CA -0.088 56.056 56.400 -0.427 0.000 0.884 242 E CB 0.401 29.843 29.700 -0.429 0.000 1.006 242 E HN 0.829 nan 8.360 nan 0.000 0.417 243 H N 1.470 120.338 119.070 -0.337 0.000 5.009 243 H HA -0.368 4.189 4.556 0.002 0.000 0.059 243 H C 0.860 176.014 175.328 -0.290 0.000 0.567 243 H CA 1.982 57.789 56.048 -0.401 0.000 0.993 243 H CB -1.415 27.910 29.762 -0.728 0.000 0.557 243 H HN 0.768 nan 8.280 nan 0.000 0.791 244 A N 0.255 122.966 122.820 -0.182 0.000 2.822 244 A HA -0.247 4.074 4.320 0.002 0.000 0.287 244 A C 1.769 179.286 177.584 -0.113 0.000 1.479 244 A CA 1.699 53.663 52.037 -0.121 0.000 0.779 244 A CB -2.025 16.931 19.000 -0.073 0.000 1.022 244 A HN 0.681 nan 8.150 nan 0.000 0.532 245 S N -1.597 113.984 115.700 -0.199 0.000 2.402 245 S HA 0.044 4.515 4.470 0.002 0.000 0.229 245 S C 0.669 175.000 174.600 -0.449 0.000 1.021 245 S CA 1.635 59.606 58.200 -0.381 0.000 0.974 245 S CB -0.217 62.643 63.200 -0.566 0.000 0.800 245 S HN 0.746 nan 8.310 nan 0.000 0.484 246 F N 0.732 120.693 119.950 0.019 0.000 2.855 246 F HA 0.478 5.008 4.527 0.004 0.000 0.317 246 F C 0.130 175.936 175.800 0.010 0.000 1.169 246 F CA -1.388 56.617 58.000 0.009 0.000 1.299 246 F CB -0.246 38.757 39.000 0.005 0.000 0.962 246 F HN 0.041 nan 8.300 nan 0.000 0.506 247 I N 2.742 123.387 120.570 0.125 0.000 2.517 247 I HA 0.048 4.220 4.170 0.002 0.000 0.285 247 I C 0.249 176.415 176.117 0.081 0.000 1.106 247 I CA -0.245 61.106 61.300 0.084 0.000 1.402 247 I CB 0.092 38.117 38.000 0.041 0.000 1.399 247 I HN 0.202 nan 8.210 nan 0.000 0.535 248 D N 4.964 125.406 120.400 0.070 0.000 2.466 248 D HA 0.088 4.729 4.640 0.002 0.000 0.262 248 D C 0.483 176.808 176.300 0.041 0.000 1.177 248 D CA -0.388 53.646 54.000 0.057 0.000 1.035 248 D CB 0.660 41.490 40.800 0.049 0.000 1.105 248 D HN 0.438 nan 8.370 nan 0.000 0.551 249 D N -0.105 120.316 120.400 0.035 0.000 2.116 249 D HA -0.179 4.462 4.640 0.002 0.000 0.193 249 D C 1.665 177.978 176.300 0.021 0.000 0.998 249 D CA 1.569 55.585 54.000 0.026 0.000 0.836 249 D CB -0.103 40.711 40.800 0.024 0.000 0.951 249 D HN 0.586 nan 8.370 nan 0.000 0.449 250 E N -0.866 119.347 120.200 0.022 0.000 2.204 250 E HA -0.084 4.267 4.350 0.002 0.000 0.194 250 E C 1.822 178.435 176.600 0.021 0.000 0.989 250 E CA 1.447 57.859 56.400 0.019 0.000 0.824 250 E CB 0.117 29.829 29.700 0.019 0.000 0.756 250 E HN 0.405 nan 8.360 nan 0.000 0.477 251 T N -2.423 112.146 114.554 0.025 0.000 3.001 251 T HA 0.165 4.516 4.350 0.002 0.000 0.251 251 T C 1.751 176.465 174.700 0.023 0.000 1.040 251 T CA -0.259 61.856 62.100 0.026 0.000 0.985 251 T CB -0.056 68.831 68.868 0.032 0.000 1.011 251 T HN -0.023 nan 8.240 nan 0.000 0.509 252 I N 2.294 122.877 120.570 0.021 0.000 2.163 252 I HA -0.171 4.000 4.170 0.002 0.000 0.243 252 I C 2.067 178.190 176.117 0.010 0.000 1.085 252 I CA 1.669 62.977 61.300 0.014 0.000 1.347 252 I CB -0.233 37.774 38.000 0.012 0.000 1.044 252 I HN 0.172 nan 8.210 nan 0.000 0.408 253 D N 0.060 120.466 120.400 0.010 0.000 2.178 253 D HA -0.156 4.485 4.640 0.002 0.000 0.202 253 D C 2.196 178.503 176.300 0.011 0.000 0.974 253 D CA 1.107 55.112 54.000 0.008 0.000 0.841 253 D CB -0.169 40.636 40.800 0.008 0.000 0.953 253 D HN 0.278 nan 8.370 nan 0.000 0.478 254 M N 0.307 119.917 119.600 0.015 0.000 2.108 254 M HA -0.166 4.315 4.480 0.002 0.000 0.261 254 M C 2.058 178.370 176.300 0.019 0.000 1.066 254 M CA 1.524 56.835 55.300 0.018 0.000 1.107 254 M CB 0.025 32.639 32.600 0.022 0.000 1.356 254 M HN 0.034 nan 8.290 nan 0.000 0.406 255 A N 0.050 122.881 122.820 0.018 0.000 1.929 255 A HA -0.097 4.224 4.320 0.002 0.000 0.216 255 A C 1.959 179.553 177.584 0.016 0.000 1.176 255 A CA 1.217 53.265 52.037 0.018 0.000 0.628 255 A CB -0.804 18.205 19.000 0.015 0.000 0.816 255 A HN 0.475 nan 8.150 nan 0.000 0.444 256 I N -0.426 120.150 120.570 0.010 0.000 2.127 256 I HA -0.284 3.887 4.170 0.002 0.000 0.241 256 I C 2.565 178.687 176.117 0.009 0.000 1.075 256 I CA 1.872 63.176 61.300 0.006 0.000 1.334 256 I CB -0.224 37.775 38.000 -0.001 0.000 1.040 256 I HN 0.298 nan 8.210 nan 0.000 0.405 257 K N 0.630 121.037 120.400 0.011 0.000 2.147 257 K HA -0.141 4.180 4.320 0.002 0.000 0.205 257 K C 1.321 177.930 176.600 0.015 0.000 1.049 257 K CA 1.247 57.541 56.287 0.012 0.000 0.936 257 K CB 0.014 32.520 32.500 0.012 0.000 0.722 257 K HN 0.324 nan 8.250 nan 0.000 0.446 258 N N 1.241 119.953 118.700 0.020 0.000 2.280 258 N HA -0.020 4.721 4.740 0.002 0.000 0.192 258 N C -0.392 175.135 175.510 0.028 0.000 1.109 258 N CA 0.146 53.211 53.050 0.026 0.000 0.855 258 N CB 0.283 38.789 38.487 0.033 0.000 0.974 258 N HN 0.155 nan 8.380 nan 0.000 0.482 259 N N 0.734 119.448 118.700 0.023 0.000 2.708 259 N HA -0.137 4.604 4.740 0.002 0.000 0.249 259 N C -0.848 174.682 175.510 0.033 0.000 1.097 259 N CA 0.855 53.920 53.050 0.025 0.000 0.710 259 N CB -1.500 37.000 38.487 0.021 0.000 1.032 259 N HN 0.182 nan 8.380 nan 0.000 0.551 260 T N 0.315 114.889 114.554 0.034 0.000 2.851 260 T HA 0.337 4.689 4.350 0.002 0.000 0.298 260 T C 0.913 175.632 174.700 0.032 0.000 0.977 260 T CA -0.396 61.727 62.100 0.038 0.000 1.126 260 T CB 1.902 70.791 68.868 0.036 0.000 0.916 260 T HN -0.077 nan 8.240 nan 0.000 0.529 261 V N 4.401 124.337 119.914 0.037 0.000 2.567 261 V HA 0.288 4.409 4.120 0.002 0.000 0.289 261 V C -0.122 175.985 176.094 0.022 0.000 1.049 261 V CA -0.964 61.357 62.300 0.036 0.000 0.969 261 V CB 1.206 33.060 31.823 0.052 0.000 0.995 261 V HN 0.565 nan 8.190 nan 0.000 0.471 262 L N 3.628 124.864 121.223 0.021 0.000 2.272 262 L HA 0.429 4.771 4.340 0.002 0.000 0.289 262 L C 0.351 177.232 176.870 0.017 0.000 1.032 262 L CA 0.379 55.222 54.840 0.006 0.000 0.810 262 L CB 1.126 43.192 42.059 0.011 0.000 1.205 262 L HN 0.713 nan 8.230 nan 0.000 0.422 263 S N 5.938 121.622 115.700 -0.026 0.000 2.528 263 S HA 0.631 5.102 4.470 0.002 0.000 0.303 263 S C -0.402 174.120 174.600 -0.132 0.000 1.123 263 S CA -0.587 57.593 58.200 -0.034 0.000 1.138 263 S CB -0.116 63.080 63.200 -0.007 0.000 0.984 263 S HN 0.528 nan 8.310 nan 0.000 0.474 264 M N 4.258 123.814 119.600 -0.074 0.000 2.181 264 M HA 0.330 4.811 4.480 0.002 0.000 0.323 264 M C -1.024 175.157 176.300 -0.197 0.000 1.004 264 M CA -0.788 54.454 55.300 -0.096 0.000 0.941 264 M CB 1.663 34.318 32.600 0.090 0.000 1.579 264 M HN 0.511 nan 8.290 nan 0.000 0.427 265 D N 4.716 124.981 120.400 -0.224 0.000 2.500 265 D HA 0.180 4.822 4.640 0.002 0.000 0.219 265 D C 0.776 176.910 176.300 -0.277 0.000 1.137 265 D CA -0.406 53.444 54.000 -0.251 0.000 0.946 265 D CB -0.007 40.681 40.800 -0.188 0.000 1.022 265 D HN 0.759 nan 8.370 nan 0.000 0.518 266 I N -2.650 117.695 120.570 -0.375 0.000 3.728 266 I HA 0.171 4.342 4.170 0.002 0.000 0.307 266 I C 1.290 177.162 176.117 -0.409 0.000 1.276 266 I CA -0.404 60.637 61.300 -0.432 0.000 1.285 266 I CB -0.203 37.403 38.000 -0.656 0.000 1.038 266 I HN 0.062 nan 8.210 nan 0.000 0.445 267 F N 1.818 121.383 119.950 -0.642 0.000 2.149 267 F HA 0.027 4.555 4.527 0.002 0.000 0.294 267 F C 2.170 177.592 175.800 -0.630 0.000 1.095 267 F CA 1.473 58.880 58.000 -0.987 0.000 1.276 267 F CB -0.560 37.838 39.000 -1.003 0.000 1.023 267 F HN -0.077 nan 8.300 nan 0.000 0.480 268 V N -0.284 119.162 119.914 -0.780 0.000 2.594 268 V HA -0.215 3.906 4.120 0.002 0.000 0.253 268 V C 2.557 178.359 176.094 -0.485 0.000 1.069 268 V CA 2.169 64.014 62.300 -0.759 0.000 1.082 268 V CB -0.792 30.905 31.823 -0.210 0.000 0.680 268 V HN 0.601 nan 8.190 nan 0.000 0.469 269 S N -0.044 115.429 115.700 -0.379 0.000 2.387 269 S HA -0.270 4.201 4.470 0.002 0.000 0.230 269 S C 1.596 176.060 174.600 -0.226 0.000 1.035 269 S CA 2.335 60.383 58.200 -0.252 0.000 1.014 269 S CB -0.523 62.548 63.200 -0.216 0.000 0.836 269 S HN 0.803 nan 8.310 nan 0.000 0.466 270 D N -0.972 119.255 120.400 -0.289 0.000 2.178 270 D HA -0.016 4.625 4.640 0.002 0.000 0.202 270 D C 1.463 177.656 176.300 -0.178 0.000 0.974 270 D CA 0.891 54.794 54.000 -0.161 0.000 0.841 270 D CB -0.238 40.558 40.800 -0.006 0.000 0.953 270 D HN 0.623 nan 8.370 nan 0.000 0.478 271 Y N 0.802 120.822 120.300 -0.467 0.000 2.163 271 Y HA -0.087 4.464 4.550 0.002 0.000 0.288 271 Y C 1.894 177.685 175.900 -0.181 0.000 1.136 271 Y CA 1.298 59.211 58.100 -0.312 0.000 1.147 271 Y CB -0.175 38.050 38.460 -0.393 0.000 0.987 271 Y HN -0.084 nan 8.280 nan 0.000 0.509 272 I N -0.130 120.367 120.570 -0.121 0.000 2.142 272 I HA -0.335 3.836 4.170 0.002 0.000 0.240 272 I C 2.190 178.197 176.117 -0.183 0.000 1.078 272 I CA 1.577 62.795 61.300 -0.136 0.000 1.343 272 I CB -0.472 37.487 38.000 -0.069 0.000 1.046 272 I HN 0.226 nan 8.210 nan 0.000 0.405 273 L N 0.153 121.287 121.223 -0.148 0.000 2.217 273 L HA -0.036 4.305 4.340 0.002 0.000 0.211 273 L C 2.379 179.173 176.870 -0.126 0.000 1.107 273 L CA 1.023 55.791 54.840 -0.119 0.000 0.783 273 L CB -1.050 40.957 42.059 -0.086 0.000 0.919 273 L HN 0.303 nan 8.230 nan 0.000 0.442 274 G N -0.232 108.475 108.800 -0.155 0.000 2.629 274 G HA2 -0.095 3.867 3.960 0.002 0.000 0.213 274 G HA3 -0.095 3.867 3.960 0.002 0.000 0.213 274 G C 0.873 175.651 174.900 -0.204 0.000 1.425 274 G CA -0.099 44.916 45.100 -0.142 0.000 0.929 274 G HN 0.194 nan 8.290 nan 0.000 0.527 275 E N 1.362 121.364 120.200 -0.330 0.000 2.304 275 E HA 0.195 4.547 4.350 0.002 0.000 0.212 275 E C 0.998 177.319 176.600 -0.465 0.000 1.185 275 E CA 0.095 56.288 56.400 -0.344 0.000 1.326 275 E CB 0.358 29.887 29.700 -0.286 0.000 1.283 275 E HN 0.386 nan 8.360 nan 0.000 0.440 276 G N -0.228 108.341 108.800 -0.385 0.000 3.979 276 G HA2 0.266 4.227 3.960 0.002 0.000 0.287 276 G HA3 0.266 4.227 3.960 0.002 0.000 0.287 276 G C 1.162 175.960 174.900 -0.169 0.000 1.011 276 G CA 0.359 45.273 45.100 -0.310 0.000 0.818 276 G HN 0.258 nan 8.290 nan 0.000 0.470 277 A N 1.009 123.745 122.820 -0.140 0.000 1.873 277 A HA 0.095 4.417 4.320 0.002 0.000 0.215 277 A C 1.949 179.485 177.584 -0.079 0.000 1.186 277 A CA 1.552 53.534 52.037 -0.093 0.000 0.616 277 A CB -0.137 18.818 19.000 -0.076 0.000 0.823 277 A HN 0.247 nan 8.150 nan 0.000 0.442 278 K N -0.797 119.553 120.400 -0.083 0.000 2.404 278 K HA 0.310 4.631 4.320 0.002 0.000 0.194 278 K C 1.180 177.748 176.600 -0.053 0.000 1.023 278 K CA 0.513 56.765 56.287 -0.058 0.000 1.094 278 K CB 0.043 32.514 32.500 -0.047 0.000 0.841 278 K HN 0.382 nan 8.250 nan 0.000 0.523 279 A N 0.146 122.922 122.820 -0.073 0.000 2.337 279 A HA 0.256 4.577 4.320 0.002 0.000 0.227 279 A C 0.992 178.555 177.584 -0.034 0.000 1.259 279 A CA 0.510 52.520 52.037 -0.046 0.000 0.870 279 A CB -0.173 18.793 19.000 -0.057 0.000 0.927 279 A HN 0.356 nan 8.150 nan 0.000 0.497 280 G N -0.628 108.147 108.800 -0.042 0.000 2.137 280 G HA2 -0.210 3.752 3.960 0.002 0.000 0.237 280 G HA3 -0.210 3.752 3.960 0.002 0.000 0.237 280 G C -0.017 174.857 174.900 -0.044 0.000 1.002 280 G CA 0.219 45.295 45.100 -0.040 0.000 0.702 280 G HN 0.453 nan 8.290 nan 0.000 0.515 281 I N 0.934 121.475 120.570 -0.049 0.000 2.342 281 I HA 0.350 4.521 4.170 0.002 0.000 0.291 281 I C 1.275 177.361 176.117 -0.051 0.000 1.010 281 I CA -0.779 60.491 61.300 -0.050 0.000 1.308 281 I CB 0.822 38.790 38.000 -0.054 0.000 1.400 281 I HN 0.064 nan 8.210 nan 0.000 0.488 282 R N 4.457 124.928 120.500 -0.049 0.000 2.694 282 R HA 0.053 4.394 4.340 0.002 0.000 0.268 282 R C 1.031 177.303 176.300 -0.047 0.000 1.061 282 R CA -0.456 55.616 56.100 -0.047 0.000 1.133 282 R CB 0.657 30.929 30.300 -0.047 0.000 1.020 282 R HN 0.577 nan 8.270 nan 0.000 0.475 283 E N 1.628 121.802 120.200 -0.043 0.000 2.150 283 E HA -0.214 4.138 4.350 0.002 0.000 0.193 283 E C 1.417 177.993 176.600 -0.041 0.000 0.985 283 E CA 1.043 57.418 56.400 -0.042 0.000 0.814 283 E CB 0.146 29.825 29.700 -0.036 0.000 0.752 283 E HN 0.579 nan 8.360 nan 0.000 0.466 284 E N 0.358 120.535 120.200 -0.039 0.000 2.153 284 E HA -0.125 4.226 4.350 0.002 0.000 0.194 284 E C 1.901 178.477 176.600 -0.040 0.000 0.988 284 E CA 0.832 57.210 56.400 -0.037 0.000 0.811 284 E CB 0.199 29.878 29.700 -0.034 0.000 0.746 284 E HN 0.027 nan 8.360 nan 0.000 0.466 285 S N 0.466 116.140 115.700 -0.043 0.000 2.371 285 S HA -0.054 4.417 4.470 0.002 0.000 0.224 285 S C 1.984 176.547 174.600 -0.061 0.000 1.029 285 S CA 0.556 58.727 58.200 -0.048 0.000 0.978 285 S CB -0.063 63.111 63.200 -0.043 0.000 0.833 285 S HN 0.229 nan 8.310 nan 0.000 0.466 286 L N 1.667 122.855 121.223 -0.059 0.000 2.093 286 L HA -0.074 4.267 4.340 0.002 0.000 0.208 286 L C 2.242 179.075 176.870 -0.061 0.000 1.085 286 L CA 0.773 55.574 54.840 -0.065 0.000 0.755 286 L CB -0.607 41.415 42.059 -0.062 0.000 0.904 286 L HN 0.226 nan 8.230 nan 0.000 0.435 287 N N 0.425 119.094 118.700 -0.051 0.000 2.166 287 N HA -0.163 4.578 4.740 0.002 0.000 0.186 287 N C 1.744 177.224 175.510 -0.049 0.000 1.019 287 N CA 1.228 54.251 53.050 -0.045 0.000 0.856 287 N CB -0.032 38.433 38.487 -0.037 0.000 0.993 287 N HN 0.355 nan 8.380 nan 0.000 0.426 288 K N 0.388 120.752 120.400 -0.060 0.000 2.228 288 K HA -0.068 4.253 4.320 0.002 0.000 0.202 288 K C 1.536 178.067 176.600 -0.116 0.000 1.051 288 K CA 0.510 56.750 56.287 -0.078 0.000 0.960 288 K CB 0.127 32.577 32.500 -0.083 0.000 0.743 288 K HN 0.014 nan 8.250 nan 0.000 0.458 289 E N 1.491 121.622 120.200 -0.114 0.000 2.152 289 E HA -0.105 4.246 4.350 0.002 0.000 0.192 289 E C 1.596 178.133 176.600 -0.105 0.000 0.983 289 E CA 1.239 57.558 56.400 -0.135 0.000 0.818 289 E CB 0.125 29.753 29.700 -0.119 0.000 0.758 289 E HN 0.148 nan 8.360 nan 0.000 0.467 290 R N -0.534 119.924 120.500 -0.070 0.000 2.148 290 R HA -0.041 4.300 4.340 0.002 0.000 0.227 290 R C 2.022 178.311 176.300 -0.018 0.000 1.103 290 R CA 0.724 56.798 56.100 -0.044 0.000 0.983 290 R CB -0.194 30.086 30.300 -0.033 0.000 0.874 290 R HN 0.145 nan 8.270 nan 0.000 0.451 291 L N -0.323 120.895 121.223 -0.009 0.000 2.141 291 L HA -0.108 4.233 4.340 0.002 0.000 0.209 291 L C 1.978 178.945 176.870 0.160 0.000 1.094 291 L CA 1.390 56.270 54.840 0.065 0.000 0.763 291 L CB -0.006 42.090 42.059 0.062 0.000 0.908 291 L HN -0.037 nan 8.230 nan 0.000 0.437 292 V N -1.863 118.039 119.914 -0.020 0.000 2.788 292 V HA 0.161 4.283 4.120 0.002 0.000 0.241 292 V C 2.277 178.236 176.094 -0.225 0.000 1.083 292 V CA 0.991 63.161 62.300 -0.216 0.000 1.103 292 V CB -0.366 31.183 31.823 -0.457 0.000 0.800 292 V HN 0.435 nan 8.190 nan 0.000 0.476 293 G N 0.430 109.129 108.800 -0.167 0.000 2.639 293 G HA2 -0.360 3.601 3.960 0.002 0.000 0.216 293 G HA3 -0.360 3.601 3.960 0.002 0.000 0.216 293 G C 1.532 176.324 174.900 -0.181 0.000 1.267 293 G CA 1.564 46.559 45.100 -0.175 0.000 0.801 293 G HN 0.404 nan 8.290 nan 0.000 0.592 294 K N 0.167 120.501 120.400 -0.111 0.000 2.147 294 K HA 0.003 4.324 4.320 0.002 0.000 0.205 294 K C 2.396 178.922 176.600 -0.123 0.000 1.049 294 K CA 1.385 57.610 56.287 -0.103 0.000 0.936 294 K CB -0.135 32.365 32.500 -0.000 0.000 0.722 294 K HN 0.265 nan 8.250 nan 0.000 0.446 295 K N 0.185 120.554 120.400 -0.052 0.000 2.155 295 K HA -0.103 4.219 4.320 0.002 0.000 0.203 295 K C 2.085 178.631 176.600 -0.091 0.000 1.052 295 K CA 1.154 57.449 56.287 0.013 0.000 0.948 295 K CB 0.032 32.669 32.500 0.228 0.000 0.728 295 K HN 0.226 nan 8.250 nan 0.000 0.448 296 Q N 0.668 120.337 119.800 -0.218 0.000 2.020 296 Q HA -0.202 4.139 4.340 0.002 0.000 0.202 296 Q C 1.921 177.788 176.000 -0.221 0.000 0.982 296 Q CA 1.644 57.302 55.803 -0.242 0.000 0.838 296 Q CB -0.078 28.495 28.738 -0.276 0.000 0.899 296 Q HN 0.262 nan 8.270 nan 0.000 0.423 297 R N -0.089 120.158 120.500 -0.423 0.000 2.189 297 R HA -0.064 4.278 4.340 0.002 0.000 0.218 297 R C 1.430 177.391 176.300 -0.564 0.000 1.074 297 R CA 1.292 56.980 56.100 -0.688 0.000 0.991 297 R CB -0.304 29.205 30.300 -1.318 0.000 0.883 297 R HN 0.369 nan 8.270 nan 0.000 0.457 298 E N 0.878 120.853 120.200 -0.375 0.000 2.110 298 E HA -0.080 4.272 4.350 0.002 0.000 0.193 298 E C 1.439 178.112 176.600 0.121 0.000 0.988 298 E CA 0.961 57.385 56.400 0.041 0.000 0.804 298 E CB 0.044 29.796 29.700 0.087 0.000 0.745 298 E HN 0.419 nan 8.360 nan 0.000 0.458 299 N N -0.151 118.588 118.700 0.064 0.000 2.416 299 N HA -0.074 4.667 4.740 0.002 0.000 0.177 299 N C 1.491 177.069 175.510 0.114 0.000 1.036 299 N CA 0.278 53.380 53.050 0.086 0.000 0.901 299 N CB -0.057 38.465 38.487 0.059 0.000 0.976 299 N HN 0.114 nan 8.380 nan 0.000 0.444 300 F N 2.070 122.000 119.950 -0.033 0.000 2.095 300 F HA -0.161 4.367 4.527 0.002 0.000 0.298 300 F C 2.383 178.252 175.800 0.114 0.000 1.104 300 F CA 1.371 59.375 58.000 0.007 0.000 1.232 300 F CB -0.153 38.807 39.000 -0.068 0.000 0.987 300 F HN -0.091 nan 8.300 nan 0.000 0.475 301 M N 0.249 120.039 119.600 0.317 0.000 2.115 301 M HA -0.322 4.159 4.480 0.002 0.000 0.258 301 M C 2.161 178.536 176.300 0.125 0.000 1.071 301 M CA 2.400 57.868 55.300 0.280 0.000 1.100 301 M CB -1.023 31.823 32.600 0.411 0.000 1.292 301 M HN 0.287 nan 8.290 nan 0.000 0.415 302 N N 0.260 119.028 118.700 0.113 0.000 2.166 302 N HA -0.080 4.662 4.740 0.002 0.000 0.186 302 N C 1.480 177.002 175.510 0.020 0.000 1.019 302 N CA 1.947 55.037 53.050 0.067 0.000 0.856 302 N CB -0.155 38.376 38.487 0.073 0.000 0.993 302 N HN 0.347 nan 8.380 nan 0.000 0.426 303 A N -0.709 122.110 122.820 -0.002 0.000 1.898 303 A HA -0.153 4.168 4.320 0.002 0.000 0.216 303 A C 2.167 179.719 177.584 -0.053 0.000 1.181 303 A CA 1.792 53.810 52.037 -0.031 0.000 0.620 303 A CB -1.141 17.837 19.000 -0.037 0.000 0.819 303 A HN 0.595 nan 8.150 nan 0.000 0.442 304 H N -0.121 118.819 119.070 -0.217 0.000 2.353 304 H HA -0.030 4.527 4.556 0.002 0.000 0.300 304 H C 2.188 177.458 175.328 -0.096 0.000 1.090 304 H CA 2.048 57.973 56.048 -0.206 0.000 1.327 304 H CB -0.089 29.473 29.762 -0.334 0.000 1.383 304 H HN 0.395 nan 8.280 nan 0.000 0.508 305 R N -0.119 120.311 120.500 -0.118 0.000 2.115 305 R HA 0.001 4.342 4.340 0.002 0.000 0.230 305 R C 2.354 178.588 176.300 -0.110 0.000 1.111 305 R CA 1.063 57.088 56.100 -0.125 0.000 0.976 305 R CB -0.004 30.287 30.300 -0.014 0.000 0.870 305 R HN 0.364 nan 8.270 nan 0.000 0.445 306 R N -0.692 119.762 120.500 -0.077 0.000 2.193 306 R HA 0.003 4.344 4.340 0.002 0.000 0.213 306 R C 0.901 177.160 176.300 -0.068 0.000 1.055 306 R CA 0.926 56.993 56.100 -0.054 0.000 0.995 306 R CB 0.469 30.754 30.300 -0.025 0.000 0.893 306 R HN 0.420 nan 8.270 nan 0.000 0.459 307 G N -0.534 108.204 108.800 -0.102 0.000 2.155 307 G HA2 -0.127 3.834 3.960 0.002 0.000 0.130 307 G HA3 -0.127 3.834 3.960 0.002 0.000 0.130 307 G C -0.235 174.626 174.900 -0.065 0.000 1.027 307 G CA -0.217 44.821 45.100 -0.104 0.000 0.705 307 G HN 0.403 nan 8.290 nan 0.000 0.496 308 A N 0.385 123.175 122.820 -0.051 0.000 2.309 308 A HA 0.777 5.098 4.320 0.002 0.000 0.298 308 A C 0.536 178.127 177.584 0.011 0.000 1.165 308 A CA -0.487 51.541 52.037 -0.015 0.000 0.821 308 A CB 0.373 19.365 19.000 -0.013 0.000 1.102 308 A HN 0.719 nan 8.150 nan 0.000 0.500 309 I N 2.748 123.331 120.570 0.022 0.000 2.578 309 I HA 0.045 4.217 4.170 0.002 0.000 0.286 309 I C -0.342 175.805 176.117 0.050 0.000 1.126 309 I CA 0.892 62.218 61.300 0.043 0.000 1.380 309 I CB -0.135 37.888 38.000 0.038 0.000 1.408 309 I HN 0.408 nan 8.210 nan 0.000 0.532 310 I N 6.396 127.009 120.570 0.071 0.000 2.378 310 I HA 0.292 4.463 4.170 0.002 0.000 0.291 310 I C 0.479 176.668 176.117 0.120 0.000 0.992 310 I CA -0.412 60.939 61.300 0.084 0.000 1.154 310 I CB 1.804 39.836 38.000 0.054 0.000 1.315 310 I HN 0.568 nan 8.210 nan 0.000 0.448 311 T N 1.967 116.592 114.554 0.118 0.000 2.944 311 T HA 0.435 4.786 4.350 0.002 0.000 0.284 311 T C -0.457 174.357 174.700 0.191 0.000 1.010 311 T CA -0.578 61.608 62.100 0.142 0.000 1.025 311 T CB 1.509 70.437 68.868 0.100 0.000 1.079 311 T HN 0.253 nan 8.240 nan 0.000 0.516 312 F N 1.668 121.654 119.950 0.059 0.000 2.439 312 F HA 0.554 5.083 4.527 0.002 0.000 0.356 312 F C 0.510 176.336 175.800 0.043 0.000 1.161 312 F CA -0.199 57.819 58.000 0.030 0.000 1.151 312 F CB -0.367 38.650 39.000 0.028 0.000 1.222 312 F HN 0.890 nan 8.300 nan 0.000 0.558 313 G N 2.802 111.465 108.800 -0.229 0.000 2.643 313 G HA2 0.410 4.371 3.960 0.002 0.000 0.305 313 G HA3 0.410 4.371 3.960 0.002 0.000 0.305 313 G C 0.110 174.815 174.900 -0.324 0.000 1.387 313 G CA -0.217 44.786 45.100 -0.162 0.000 0.982 313 G HN 0.589 nan 8.290 nan 0.000 0.501 314 T N -1.431 112.990 114.554 -0.222 0.000 2.971 314 T HA 0.174 4.525 4.350 0.002 0.000 0.252 314 T C 0.704 175.444 174.700 0.067 0.000 1.022 314 T CA 0.701 62.722 62.100 -0.132 0.000 0.980 314 T CB 0.193 69.065 68.868 0.006 0.000 1.044 314 T HN 0.517 nan 8.240 nan 0.000 0.501 315 D N 1.890 122.316 120.400 0.044 0.000 2.699 315 D HA -0.134 4.507 4.640 0.002 0.000 0.239 315 D C 0.199 176.395 176.300 -0.173 0.000 1.136 315 D CA 0.735 54.822 54.000 0.144 0.000 0.668 315 D CB -1.337 39.524 40.800 0.101 0.000 1.060 315 D HN 0.845 nan 8.370 nan 0.000 0.429 316 A N -0.414 122.155 122.820 -0.418 0.000 2.477 316 A HA 0.567 4.888 4.320 0.002 0.000 0.246 316 A C 1.693 178.733 177.584 -0.907 0.000 1.078 316 A CA 1.271 52.602 52.037 -1.176 0.000 0.770 316 A CB 0.865 19.343 19.000 -0.870 0.000 1.011 316 A HN 1.065 nan 8.150 nan 0.000 0.494 317 G N 1.032 109.093 108.800 -1.232 0.000 2.697 317 G HA2 -0.223 3.738 3.960 0.002 0.000 0.200 317 G HA3 -0.223 3.738 3.960 0.002 0.000 0.200 317 G C 1.053 175.670 174.900 -0.473 0.000 1.106 317 G CA 0.242 44.961 45.100 -0.635 0.000 0.748 317 G HN 0.600 nan 8.290 nan 0.000 0.503 318 I N 1.743 122.043 120.570 -0.449 0.000 2.076 318 I HA 0.082 4.253 4.170 0.002 0.000 0.237 318 I C 2.004 177.849 176.117 -0.454 0.000 1.059 318 I CA 1.748 62.870 61.300 -0.295 0.000 1.317 318 I CB -0.686 37.226 38.000 -0.147 0.000 1.037 318 I HN 0.379 nan 8.210 nan 0.000 0.398 319 F N 1.265 120.766 119.950 -0.749 0.000 2.368 319 F HA 0.302 4.830 4.527 0.002 0.000 0.308 319 F C 0.291 175.759 175.800 -0.554 0.000 1.198 319 F CA -1.364 55.977 58.000 -1.097 0.000 1.130 319 F CB -0.266 38.126 39.000 -1.014 0.000 1.300 319 F HN -0.037 nan 8.300 nan 0.000 0.537 320 D N 0.464 120.769 120.400 -0.158 0.000 2.424 320 D HA -0.009 4.632 4.640 0.002 0.000 0.244 320 D C 0.040 176.282 176.300 -0.097 0.000 1.134 320 D CA 0.211 54.161 54.000 -0.083 0.000 0.881 320 D CB 0.194 41.047 40.800 0.089 0.000 1.191 320 D HN 0.516 nan 8.370 nan 0.000 0.445 321 H N 0.580 119.606 119.070 -0.073 0.000 2.964 321 H HA 0.185 4.743 4.556 0.002 0.000 0.328 321 H C 1.542 176.910 175.328 0.067 0.000 1.030 321 H CA 1.259 57.279 56.048 -0.047 0.000 1.445 321 H CB 1.233 30.971 29.762 -0.040 0.000 1.449 321 H HN 0.829 nan 8.280 nan 0.000 0.581 322 G N 3.711 112.637 108.800 0.210 0.000 2.278 322 G HA2 -0.231 3.730 3.960 0.002 0.000 0.210 322 G HA3 -0.231 3.730 3.960 0.002 0.000 0.210 322 G C 0.612 175.654 174.900 0.237 0.000 1.000 322 G CA 0.067 45.298 45.100 0.220 0.000 0.635 322 G HN 0.530 nan 8.290 nan 0.000 0.495 323 D N 1.137 121.690 120.400 0.254 0.000 2.336 323 D HA 0.180 4.821 4.640 0.002 0.000 0.228 323 D C 1.851 178.249 176.300 0.164 0.000 1.120 323 D CA 0.070 54.191 54.000 0.201 0.000 0.839 323 D CB -0.195 40.715 40.800 0.183 0.000 0.932 323 D HN 0.432 nan 8.370 nan 0.000 0.509 324 N N 1.081 119.938 118.700 0.262 0.000 2.205 324 N HA -0.149 4.592 4.740 0.002 0.000 0.186 324 N C 1.641 177.291 175.510 0.233 0.000 1.015 324 N CA 1.140 54.287 53.050 0.161 0.000 0.862 324 N CB -0.209 38.067 38.487 -0.351 0.000 0.986 324 N HN 0.160 nan 8.380 nan 0.000 0.429 325 A N 0.591 123.674 122.820 0.438 0.000 2.209 325 A HA -0.016 4.305 4.320 0.002 0.000 0.212 325 A C 1.771 179.548 177.584 0.322 0.000 1.158 325 A CA 0.666 53.066 52.037 0.604 0.000 0.742 325 A CB -0.248 19.121 19.000 0.614 0.000 0.790 325 A HN 0.188 nan 8.150 nan 0.000 0.472 326 K N -0.512 119.843 120.400 -0.074 0.000 2.362 326 K HA -0.163 4.159 4.320 0.002 0.000 0.200 326 K C 2.034 178.437 176.600 -0.328 0.000 1.046 326 K CA 1.281 57.374 56.287 -0.323 0.000 0.952 326 K CB -0.040 31.968 32.500 -0.820 0.000 0.753 326 K HN 0.705 nan 8.250 nan 0.000 0.466 327 Q N 0.069 119.666 119.800 -0.340 0.000 2.297 327 Q HA -0.105 4.237 4.340 0.002 0.000 0.204 327 Q C 1.371 177.462 176.000 0.151 0.000 0.962 327 Q CA 1.014 56.696 55.803 -0.203 0.000 0.879 327 Q CB 0.041 28.508 28.738 -0.452 0.000 0.947 327 Q HN 0.161 nan 8.270 nan 0.000 0.462 328 F N 0.442 120.601 119.950 0.349 0.000 2.126 328 F HA -0.184 4.344 4.527 0.002 0.000 0.299 328 F C 2.381 178.296 175.800 0.192 0.000 1.096 328 F CA 1.217 59.382 58.000 0.274 0.000 1.255 328 F CB -0.891 38.194 39.000 0.141 0.000 0.997 328 F HN 0.212 nan 8.300 nan 0.000 0.479 329 A N -0.940 122.088 122.820 0.346 0.000 1.908 329 A HA -0.239 4.082 4.320 0.002 0.000 0.218 329 A C 2.013 179.689 177.584 0.153 0.000 1.181 329 A CA 1.647 53.795 52.037 0.184 0.000 0.627 329 A CB -1.440 17.613 19.000 0.088 0.000 0.818 329 A HN 0.487 nan 8.150 nan 0.000 0.445 330 Y N -1.801 118.574 120.300 0.125 0.000 2.439 330 Y HA -0.027 4.524 4.550 0.002 0.000 0.292 330 Y C 2.417 178.435 175.900 0.197 0.000 1.130 330 Y CA 1.220 59.424 58.100 0.174 0.000 1.254 330 Y CB -0.229 38.295 38.460 0.108 0.000 1.000 330 Y HN 0.282 nan 8.280 nan 0.000 0.554 331 M N -0.516 119.267 119.600 0.306 0.000 2.254 331 M HA -0.124 4.357 4.480 0.002 0.000 0.265 331 M C 2.060 178.564 176.300 0.341 0.000 1.066 331 M CA 1.135 56.611 55.300 0.293 0.000 1.123 331 M CB 0.005 32.812 32.600 0.345 0.000 1.388 331 M HN 0.233 nan 8.290 nan 0.000 0.425 332 V N -3.687 116.375 119.914 0.247 0.000 2.878 332 V HA -0.025 4.096 4.120 0.002 0.000 0.250 332 V C 1.726 177.881 176.094 0.101 0.000 1.075 332 V CA 1.328 63.727 62.300 0.165 0.000 1.096 332 V CB -0.899 30.991 31.823 0.112 0.000 0.724 332 V HN 0.451 nan 8.190 nan 0.000 0.467 333 E N 0.089 120.327 120.200 0.064 0.000 2.110 333 E HA -0.180 4.171 4.350 0.002 0.000 0.193 333 E C 1.037 177.479 176.600 -0.263 0.000 0.988 333 E CA 1.915 58.224 56.400 -0.151 0.000 0.804 333 E CB -0.100 29.462 29.700 -0.229 0.000 0.745 333 E HN 0.843 nan 8.360 nan 0.000 0.458 334 W N -0.627 120.769 121.300 0.161 0.000 2.764 334 W HA 0.413 5.075 4.660 0.002 0.000 0.427 334 W C 0.703 177.412 176.519 0.317 0.000 0.896 334 W CA 0.258 57.754 57.345 0.253 0.000 2.307 334 W CB 1.063 30.704 29.460 0.301 0.000 1.192 334 W HN 0.178 nan 8.180 nan 0.000 0.731 335 G N -0.279 108.711 108.800 0.317 0.000 2.205 335 G HA2 -0.218 3.743 3.960 0.002 0.000 0.180 335 G HA3 -0.218 3.743 3.960 0.002 0.000 0.180 335 G C 0.124 175.139 174.900 0.192 0.000 1.004 335 G CA -0.762 44.475 45.100 0.229 0.000 0.670 335 G HN 0.097 nan 8.290 nan 0.000 0.496 336 M N 2.408 122.071 119.600 0.105 0.000 2.274 336 M HA 0.427 4.908 4.480 0.002 0.000 0.344 336 M C 1.328 177.688 176.300 0.100 0.000 1.161 336 M CA -0.020 55.280 55.300 0.000 0.000 1.126 336 M CB 1.139 33.691 32.600 -0.081 0.000 1.522 336 M HN 0.383 nan 8.290 nan 0.000 0.461 337 T N -0.440 114.182 114.554 0.113 0.000 2.926 337 T HA 0.166 4.517 4.350 0.002 0.000 0.307 337 T C -2.105 172.642 174.700 0.078 0.000 1.059 337 T CA -1.382 60.768 62.100 0.085 0.000 1.122 337 T CB 0.446 69.360 68.868 0.077 0.000 0.972 337 T HN 0.407 nan 8.240 nan 0.000 0.545 338 P HA -0.106 nan 4.420 nan 0.000 0.217 338 P C 1.605 178.919 177.300 0.023 0.000 1.148 338 P CA 0.392 63.516 63.100 0.041 0.000 0.834 338 P CB -0.049 31.656 31.700 0.008 0.000 0.783 339 L N 0.292 121.528 121.223 0.022 0.000 2.017 339 L HA -0.178 4.163 4.340 0.002 0.000 0.208 339 L C 2.074 178.973 176.870 0.047 0.000 1.073 339 L CA 1.971 56.822 54.840 0.017 0.000 0.745 339 L CB -1.329 40.739 42.059 0.015 0.000 0.894 339 L HN -0.063 nan 8.230 nan 0.000 0.432 340 E N -0.628 119.618 120.200 0.077 0.000 2.110 340 E HA -0.208 4.143 4.350 0.002 0.000 0.193 340 E C 2.125 178.798 176.600 0.121 0.000 0.988 340 E CA 1.089 57.552 56.400 0.105 0.000 0.804 340 E CB -0.296 29.485 29.700 0.136 0.000 0.745 340 E HN 0.660 nan 8.360 nan 0.000 0.458 341 A N 0.595 123.503 122.820 0.148 0.000 2.015 341 A HA -0.114 4.207 4.320 0.002 0.000 0.219 341 A C 2.053 179.815 177.584 0.296 0.000 1.163 341 A CA 0.889 53.087 52.037 0.268 0.000 0.646 341 A CB -0.313 18.892 19.000 0.342 0.000 0.806 341 A HN 0.140 nan 8.150 nan 0.000 0.448 342 I N -1.071 119.570 120.570 0.119 0.000 2.480 342 I HA -0.199 3.973 4.170 0.002 0.000 0.251 342 I C 2.595 178.743 176.117 0.050 0.000 1.124 342 I CA 0.813 62.126 61.300 0.021 0.000 1.444 342 I CB -0.385 37.543 38.000 -0.121 0.000 1.098 342 I HN 0.337 nan 8.210 nan 0.000 0.428 343 Q N 1.042 120.877 119.800 0.059 0.000 2.096 343 Q HA -0.213 4.128 4.340 0.002 0.000 0.204 343 Q C 2.420 178.469 176.000 0.082 0.000 0.982 343 Q CA 1.876 57.714 55.803 0.059 0.000 0.850 343 Q CB -0.361 28.414 28.738 0.062 0.000 0.901 343 Q HN 0.582 nan 8.270 nan 0.000 0.422 344 A N -0.006 122.892 122.820 0.130 0.000 2.070 344 A HA -0.128 4.193 4.320 0.002 0.000 0.220 344 A C 2.019 179.711 177.584 0.180 0.000 1.159 344 A CA 1.591 53.728 52.037 0.167 0.000 0.656 344 A CB -0.221 18.922 19.000 0.238 0.000 0.800 344 A HN 0.249 nan 8.150 nan 0.000 0.453 345 S N -2.075 113.711 115.700 0.143 0.000 2.539 345 S HA 0.114 4.585 4.470 0.002 0.000 0.221 345 S C 1.327 175.954 174.600 0.046 0.000 0.987 345 S CA 1.071 59.328 58.200 0.095 0.000 0.929 345 S CB -0.151 63.036 63.200 -0.022 0.000 0.832 345 S HN 0.787 nan 8.310 nan 0.000 0.492 346 T N -0.143 114.423 114.554 0.019 0.000 3.451 346 T HA 0.243 4.594 4.350 0.002 0.000 0.201 346 T C 1.666 176.358 174.700 -0.013 0.000 0.965 346 T CA 0.457 62.557 62.100 -0.000 0.000 1.088 346 T CB -1.017 67.854 68.868 0.006 0.000 1.251 346 T HN 0.267 nan 8.240 nan 0.000 0.325 347 I N 0.427 121.004 120.570 0.013 0.000 2.439 347 I HA 0.288 4.459 4.170 0.002 0.000 0.251 347 I C 2.406 178.525 176.117 0.002 0.000 1.139 347 I CA 1.130 62.445 61.300 0.025 0.000 1.438 347 I CB -0.407 37.617 38.000 0.040 0.000 1.085 347 I HN 0.040 nan 8.210 nan 0.000 0.427 348 K N 1.502 121.901 120.400 -0.001 0.000 2.103 348 K HA -0.049 4.272 4.320 0.002 0.000 0.204 348 K C 2.226 178.781 176.600 -0.075 0.000 1.052 348 K CA 2.041 58.326 56.287 -0.004 0.000 0.945 348 K CB -0.675 31.848 32.500 0.038 0.000 0.722 348 K HN 0.635 nan 8.250 nan 0.000 0.443 349 T N -1.466 112.985 114.554 -0.171 0.000 2.777 349 T HA -0.061 4.290 4.350 0.002 0.000 0.266 349 T C 2.066 176.372 174.700 -0.657 0.000 1.040 349 T CA 1.074 62.871 62.100 -0.505 0.000 1.141 349 T CB -0.499 67.972 68.868 -0.662 0.000 0.868 349 T HN 0.101 nan 8.240 nan 0.000 0.444 350 A N 1.986 124.608 122.820 -0.331 0.000 1.933 350 A HA -0.063 4.258 4.320 0.002 0.000 0.218 350 A C 2.623 180.196 177.584 -0.019 0.000 1.175 350 A CA 2.103 54.058 52.037 -0.135 0.000 0.628 350 A CB -1.502 17.491 19.000 -0.011 0.000 0.814 350 A HN 0.581 nan 8.150 nan 0.000 0.444 351 T N 0.173 114.717 114.554 -0.017 0.000 2.746 351 T HA -0.153 4.198 4.350 0.002 0.000 0.267 351 T C 1.831 176.563 174.700 0.054 0.000 1.039 351 T CA 1.502 63.617 62.100 0.025 0.000 1.142 351 T CB -0.407 68.475 68.868 0.024 0.000 0.866 351 T HN 0.346 nan 8.240 nan 0.000 0.444 352 L N 0.404 121.652 121.223 0.041 0.000 2.056 352 L HA 0.062 4.403 4.340 0.002 0.000 0.207 352 L C 1.885 178.933 176.870 0.296 0.000 1.078 352 L CA 1.719 56.639 54.840 0.134 0.000 0.749 352 L CB -0.847 41.287 42.059 0.126 0.000 0.901 352 L HN 0.088 nan 8.230 nan 0.000 0.433 353 F N 1.065 121.043 119.950 0.047 0.000 2.365 353 F HA 0.221 4.749 4.527 0.002 0.000 0.300 353 F C 2.094 177.912 175.800 0.030 0.000 1.090 353 F CA 0.477 58.500 58.000 0.039 0.000 1.408 353 F CB -1.397 37.630 39.000 0.046 0.000 1.060 353 F HN 0.302 nan 8.300 nan 0.000 0.534 354 G N 1.072 109.999 108.800 0.211 0.000 2.182 354 G HA2 -0.301 3.660 3.960 0.002 0.000 0.248 354 G HA3 -0.301 3.660 3.960 0.002 0.000 0.248 354 G C -0.000 174.955 174.900 0.092 0.000 1.042 354 G CA 0.116 45.285 45.100 0.114 0.000 0.775 354 G HN 0.330 nan 8.290 nan 0.000 0.501 355 I N -0.229 120.408 120.570 0.112 0.000 2.404 355 I HA 0.357 4.528 4.170 0.002 0.000 0.293 355 I C 1.266 177.389 176.117 0.010 0.000 0.992 355 I CA -0.958 60.381 61.300 0.064 0.000 1.149 355 I CB 1.503 39.565 38.000 0.102 0.000 1.315 355 I HN 0.043 nan 8.210 nan 0.000 0.446 356 E N 3.709 123.879 120.200 -0.050 0.000 2.021 356 E HA -0.012 4.339 4.350 0.002 0.000 0.189 356 E C 0.492 176.919 176.600 -0.287 0.000 0.980 356 E CA 0.922 57.254 56.400 -0.114 0.000 0.803 356 E CB 0.148 29.779 29.700 -0.115 0.000 0.766 356 E HN 0.554 nan 8.360 nan 0.000 0.449 357 N N 1.259 119.724 118.700 -0.393 0.000 2.758 357 N HA 0.160 4.901 4.740 0.002 0.000 0.293 357 N C -0.311 174.882 175.510 -0.529 0.000 1.273 357 N CA 0.044 52.584 53.050 -0.850 0.000 1.022 357 N CB 0.285 38.416 38.487 -0.594 0.000 1.334 357 N HN 0.194 nan 8.380 nan 0.000 0.519 358 I N -5.806 114.648 120.570 -0.193 0.000 3.264 358 I HA 0.672 4.843 4.170 0.002 0.000 0.315 358 I C 1.037 177.342 176.117 0.314 0.000 1.154 358 I CA -0.902 60.480 61.300 0.136 0.000 0.962 358 I CB 1.777 39.831 38.000 0.090 0.000 1.265 358 I HN 0.013 nan 8.210 nan 0.000 0.463 359 G N 1.032 109.976 108.800 0.239 0.000 2.199 359 G HA2 -0.196 3.765 3.960 0.002 0.000 0.254 359 G HA3 -0.196 3.765 3.960 0.002 0.000 0.254 359 G C -0.042 174.930 174.900 0.120 0.000 0.982 359 G CA 0.185 45.376 45.100 0.153 0.000 0.632 359 G HN 0.802 nan 8.290 nan 0.000 0.529 360 Q N -0.617 119.264 119.800 0.135 0.000 2.394 360 Q HA 0.642 4.984 4.340 0.002 0.000 0.273 360 Q C -0.201 175.709 176.000 -0.151 0.000 1.089 360 Q CA -1.018 54.713 55.803 -0.121 0.000 0.812 360 Q CB 2.131 30.583 28.738 -0.477 0.000 1.353 360 Q HN 0.328 nan 8.270 nan 0.000 0.438 361 I N 2.355 122.845 120.570 -0.133 0.000 2.311 361 I HA 0.225 4.397 4.170 0.002 0.000 0.297 361 I C -0.048 175.878 176.117 -0.319 0.000 1.131 361 I CA 0.361 61.542 61.300 -0.198 0.000 1.289 361 I CB -0.108 37.767 38.000 -0.208 0.000 1.446 361 I HN 0.312 nan 8.210 nan 0.000 0.524 362 K N 4.753 124.944 120.400 -0.347 0.000 2.556 362 K HA 0.357 4.678 4.320 0.002 0.000 0.274 362 K C -0.938 175.590 176.600 -0.120 0.000 0.966 362 K CA -0.819 55.252 56.287 -0.360 0.000 0.865 362 K CB 2.185 34.208 32.500 -0.794 0.000 1.444 362 K HN 0.392 nan 8.250 nan 0.000 0.433 363 E N 0.285 120.457 120.200 -0.045 0.000 2.366 363 E HA 0.144 4.496 4.350 0.002 0.000 0.266 363 E C 0.560 177.255 176.600 0.158 0.000 1.015 363 E CA 0.992 57.417 56.400 0.042 0.000 0.906 363 E CB 0.682 30.396 29.700 0.023 0.000 0.979 363 E HN 0.867 nan 8.360 nan 0.000 0.443 364 G N 3.470 112.362 108.800 0.153 0.000 2.217 364 G HA2 -0.307 3.654 3.960 0.002 0.000 0.246 364 G HA3 -0.307 3.654 3.960 0.002 0.000 0.246 364 G C 0.103 175.117 174.900 0.190 0.000 0.990 364 G CA -0.414 44.780 45.100 0.156 0.000 0.627 364 G HN 0.506 nan 8.290 nan 0.000 0.522 365 F N 1.722 121.672 119.950 -0.000 0.000 2.406 365 F HA 0.434 4.962 4.527 0.002 0.000 0.327 365 F C 0.942 176.747 175.800 0.008 0.000 1.153 365 F CA -0.518 57.485 58.000 0.005 0.000 1.218 365 F CB 0.513 39.512 39.000 -0.001 0.000 1.215 365 F HN -0.059 nan 8.300 nan 0.000 0.570 366 D N 1.212 121.690 120.400 0.129 0.000 2.443 366 D HA 0.184 4.825 4.640 0.002 0.000 0.239 366 D C -0.146 176.223 176.300 0.114 0.000 1.136 366 D CA 0.213 54.268 54.000 0.091 0.000 0.879 366 D CB 0.971 41.805 40.800 0.057 0.000 1.195 366 D HN 0.511 nan 8.370 nan 0.000 0.443 367 A N 2.912 125.782 122.820 0.084 0.000 3.091 367 A HA 0.138 4.459 4.320 0.002 0.000 0.264 367 A C -0.554 177.065 177.584 0.059 0.000 1.673 367 A CA -0.461 51.618 52.037 0.070 0.000 1.362 367 A CB -0.253 18.785 19.000 0.063 0.000 1.137 367 A HN 0.272 nan 8.150 nan 0.000 0.617 368 D N 1.134 121.573 120.400 0.066 0.000 2.427 368 D HA 0.536 5.178 4.640 0.002 0.000 0.226 368 D C -0.735 175.585 176.300 0.033 0.000 1.076 368 D CA 0.381 54.409 54.000 0.048 0.000 0.849 368 D CB 1.256 42.093 40.800 0.061 0.000 1.052 368 D HN 0.343 nan 8.370 nan 0.000 0.515 369 I N 1.531 122.108 120.570 0.012 0.000 2.607 369 I HA 0.247 4.418 4.170 0.002 0.000 0.290 369 I C -0.924 175.202 176.117 0.014 0.000 1.129 369 I CA -0.795 60.531 61.300 0.044 0.000 1.042 369 I CB 2.666 40.734 38.000 0.114 0.000 1.242 369 I HN -0.047 nan 8.210 nan 0.000 0.421 370 V N 4.788 124.723 119.914 0.035 0.000 2.487 370 V HA 0.707 4.828 4.120 0.002 0.000 0.298 370 V C 0.289 176.460 176.094 0.127 0.000 1.028 370 V CA -0.576 61.734 62.300 0.017 0.000 0.860 370 V CB 1.734 33.504 31.823 -0.089 0.000 0.991 370 V HN 0.832 nan 8.190 nan 0.000 0.427 371 G N 2.629 111.582 108.800 0.256 0.000 2.343 371 G HA2 0.619 4.580 3.960 0.002 0.000 0.319 371 G HA3 0.619 4.580 3.960 0.002 0.000 0.319 371 G C -1.328 173.633 174.900 0.102 0.000 1.126 371 G CA -0.486 44.746 45.100 0.219 0.000 0.889 371 G HN 0.629 nan 8.290 nan 0.000 0.457 372 V N 3.447 123.382 119.914 0.035 0.000 2.925 372 V HA 0.368 4.490 4.120 0.002 0.000 0.311 372 V C 0.933 177.022 176.094 -0.009 0.000 1.104 372 V CA -0.792 61.508 62.300 -0.001 0.000 0.954 372 V CB 1.940 33.736 31.823 -0.045 0.000 1.022 372 V HN 0.703 nan 8.190 nan 0.000 0.427 373 I N 2.470 123.035 120.570 -0.008 0.000 2.233 373 I HA 0.106 4.278 4.170 0.002 0.000 0.243 373 I C 0.934 177.040 176.117 -0.018 0.000 1.093 373 I CA 0.983 62.278 61.300 -0.009 0.000 1.380 373 I CB -0.210 37.789 38.000 -0.001 0.000 1.067 373 I HN 0.602 nan 8.210 nan 0.000 0.413 374 E N 1.010 121.195 120.200 -0.025 0.000 2.254 374 E HA 0.243 4.595 4.350 0.002 0.000 0.258 374 E C -0.344 176.231 176.600 -0.042 0.000 1.033 374 E CA -0.834 55.548 56.400 -0.030 0.000 0.893 374 E CB 0.698 30.382 29.700 -0.027 0.000 1.204 374 E HN 0.140 nan 8.360 nan 0.000 0.425 375 N N 1.590 120.264 118.700 -0.043 0.000 2.452 375 N HA 0.017 4.758 4.740 0.002 0.000 0.266 375 N C -1.908 173.566 175.510 -0.061 0.000 1.175 375 N CA -1.214 51.805 53.050 -0.052 0.000 0.945 375 N CB 0.787 39.246 38.487 -0.047 0.000 1.063 375 N HN 0.172 nan 8.380 nan 0.000 0.472 376 P HA 0.010 nan 4.420 nan 0.000 0.231 376 P C 1.114 178.363 177.300 -0.085 0.000 1.168 376 P CA 0.396 63.434 63.100 -0.104 0.000 0.779 376 P CB 0.371 31.976 31.700 -0.158 0.000 0.844 377 L N -1.183 120.000 121.223 -0.067 0.000 2.395 377 L HA 0.052 4.394 4.340 0.002 0.000 0.218 377 L C 2.263 179.113 176.870 -0.033 0.000 1.130 377 L CA 1.049 55.862 54.840 -0.046 0.000 0.826 377 L CB -1.043 40.989 42.059 -0.044 0.000 0.941 377 L HN -0.062 nan 8.230 nan 0.000 0.451 378 A N -1.149 121.649 122.820 -0.037 0.000 1.881 378 A HA 0.034 4.355 4.320 0.002 0.000 0.210 378 A C 1.115 178.684 177.584 -0.025 0.000 1.239 378 A CA 0.445 52.465 52.037 -0.028 0.000 0.629 378 A CB -0.102 18.881 19.000 -0.029 0.000 0.906 378 A HN 0.371 nan 8.150 nan 0.000 0.460 379 N N -0.410 118.271 118.700 -0.032 0.000 2.491 379 N HA 0.352 5.093 4.740 0.002 0.000 0.274 379 N C -0.191 175.294 175.510 -0.041 0.000 1.023 379 N CA -0.249 52.784 53.050 -0.027 0.000 0.902 379 N CB 1.513 39.987 38.487 -0.022 0.000 1.267 379 N HN 0.224 nan 8.380 nan 0.000 0.503 380 I N 3.445 123.995 120.570 -0.034 0.000 2.928 380 I HA 0.010 4.181 4.170 0.002 0.000 0.266 380 I C 1.855 177.947 176.117 -0.041 0.000 1.234 380 I CA 0.460 61.722 61.300 -0.064 0.000 1.483 380 I CB 0.112 38.096 38.000 -0.026 0.000 1.097 380 I HN 0.508 nan 8.210 nan 0.000 0.455 381 R N -0.159 120.343 120.500 0.003 0.000 2.339 381 R HA -0.050 4.291 4.340 0.002 0.000 0.199 381 R C 1.804 178.109 176.300 0.009 0.000 1.018 381 R CA 1.283 57.401 56.100 0.029 0.000 1.036 381 R CB -0.402 29.916 30.300 0.029 0.000 0.899 381 R HN 0.493 nan 8.270 nan 0.000 0.473 382 T N -1.749 112.789 114.554 -0.026 0.000 3.023 382 T HA 0.045 4.396 4.350 0.002 0.000 0.266 382 T C 1.810 176.482 174.700 -0.047 0.000 1.093 382 T CA 0.348 62.429 62.100 -0.031 0.000 1.129 382 T CB -0.027 68.816 68.868 -0.042 0.000 0.899 382 T HN 0.145 nan 8.240 nan 0.000 0.491 383 L N 0.773 121.939 121.223 -0.095 0.000 2.191 383 L HA -0.016 4.325 4.340 0.002 0.000 0.212 383 L C 2.702 179.590 176.870 0.031 0.000 1.103 383 L CA 1.289 56.053 54.840 -0.126 0.000 0.769 383 L CB -0.710 41.115 42.059 -0.389 0.000 0.908 383 L HN 0.352 nan 8.230 nan 0.000 0.438 384 E N 0.042 120.292 120.200 0.084 0.000 2.265 384 E HA -0.175 4.176 4.350 0.002 0.000 0.196 384 E C 0.368 177.021 176.600 0.089 0.000 0.996 384 E CA 0.729 57.199 56.400 0.116 0.000 0.832 384 E CB 0.144 29.898 29.700 0.091 0.000 0.756 384 E HN 0.217 nan 8.360 nan 0.000 0.491 385 E N 0.387 120.619 120.200 0.054 0.000 2.731 385 E HA 0.101 4.452 4.350 0.002 0.000 0.248 385 E C -1.119 175.499 176.600 0.030 0.000 1.084 385 E CA -0.382 56.047 56.400 0.049 0.000 0.776 385 E CB 1.183 30.910 29.700 0.044 0.000 1.404 385 E HN 0.030 nan 8.360 nan 0.000 0.395 386 V N 0.432 120.364 119.914 0.029 0.000 2.904 386 V HA 0.857 4.978 4.120 0.002 0.000 0.305 386 V C 0.635 176.754 176.094 0.042 0.000 1.067 386 V CA 0.393 62.703 62.300 0.016 0.000 1.044 386 V CB 1.691 33.503 31.823 -0.017 0.000 1.050 386 V HN 0.525 nan 8.190 nan 0.000 0.475 387 A N 2.735 125.593 122.820 0.064 0.000 2.074 387 A HA 0.540 4.861 4.320 0.002 0.000 0.200 387 A C 0.403 178.084 177.584 0.162 0.000 1.335 387 A CA 0.212 52.305 52.037 0.093 0.000 0.922 387 A CB 0.141 19.190 19.000 0.082 0.000 0.972 387 A HN 1.119 nan 8.150 nan 0.000 0.475 388 F N 0.745 120.689 119.950 -0.010 0.000 2.507 388 F HA 0.615 5.143 4.527 0.002 0.000 0.328 388 F C -1.304 174.490 175.800 -0.009 0.000 1.136 388 F CA -1.179 56.814 58.000 -0.012 0.000 0.930 388 F CB 2.037 41.022 39.000 -0.025 0.000 1.166 388 F HN -0.151 nan 8.300 nan 0.000 0.436 389 V N 7.919 127.466 119.914 -0.612 0.000 2.407 389 V HA 0.432 4.553 4.120 0.002 0.000 0.291 389 V C -0.373 175.286 176.094 -0.726 0.000 1.018 389 V CA -0.644 61.341 62.300 -0.525 0.000 0.842 389 V CB 1.560 33.276 31.823 -0.178 0.000 0.996 389 V HN 0.898 nan 8.190 nan 0.000 0.426 390 M N 5.315 124.518 119.600 -0.662 0.000 2.243 390 M HA 0.554 5.035 4.480 0.002 0.000 0.324 390 M C -0.837 175.421 176.300 -0.070 0.000 1.031 390 M CA -0.431 54.654 55.300 -0.358 0.000 0.949 390 M CB 1.263 33.684 32.600 -0.299 0.000 1.615 390 M HN 0.617 nan 8.290 nan 0.000 0.430 391 K N 4.197 124.661 120.400 0.108 0.000 2.413 391 K HA 0.264 4.586 4.320 0.002 0.000 0.257 391 K C -0.679 176.018 176.600 0.163 0.000 0.946 391 K CA -0.031 56.344 56.287 0.147 0.000 0.823 391 K CB 1.051 33.640 32.500 0.149 0.000 1.109 391 K HN 0.909 nan 8.250 nan 0.000 0.427 392 E N 2.257 122.515 120.200 0.096 0.000 2.476 392 E HA -0.304 4.047 4.350 0.002 0.000 0.251 392 E C 0.564 177.204 176.600 0.067 0.000 1.130 392 E CA 0.812 57.263 56.400 0.084 0.000 0.736 392 E CB -1.257 28.500 29.700 0.095 0.000 1.298 392 E HN 1.194 nan 8.360 nan 0.000 0.400 393 G N -0.185 108.639 108.800 0.041 0.000 2.420 393 G HA2 -0.376 3.585 3.960 0.002 0.000 0.221 393 G HA3 -0.376 3.585 3.960 0.002 0.000 0.221 393 G C 0.378 175.235 174.900 -0.072 0.000 1.117 393 G CA 0.304 45.421 45.100 0.029 0.000 0.657 393 G HN 0.242 nan 8.290 nan 0.000 0.512 394 K N 0.987 121.329 120.400 -0.097 0.000 2.295 394 K HA 0.493 4.814 4.320 0.002 0.000 0.270 394 K C -0.100 176.231 176.600 -0.449 0.000 1.011 394 K CA 0.138 56.253 56.287 -0.287 0.000 0.953 394 K CB 1.418 33.679 32.500 -0.398 0.000 0.956 394 K HN 0.530 nan 8.250 nan 0.000 0.477 395 V N 5.523 125.139 119.914 -0.496 0.000 2.370 395 V HA 0.203 4.324 4.120 0.002 0.000 0.283 395 V C -0.601 175.221 176.094 -0.454 0.000 1.023 395 V CA -0.067 61.977 62.300 -0.427 0.000 0.857 395 V CB 0.804 32.475 31.823 -0.253 0.000 0.985 395 V HN 0.826 nan 8.190 nan 0.000 0.443 396 Y N 4.295 124.483 120.300 -0.187 0.000 2.558 396 Y HA 0.438 4.990 4.550 0.002 0.000 0.273 396 Y C 1.242 177.090 175.900 -0.088 0.000 1.100 396 Y CA 0.168 58.203 58.100 -0.109 0.000 1.276 396 Y CB 0.596 38.999 38.460 -0.096 0.000 1.196 396 Y HN 0.476 nan 8.280 nan 0.000 0.527 397 K N 1.051 121.451 120.400 0.000 0.000 2.426 397 K HA 0.482 4.803 4.320 0.002 0.000 0.254 397 K C -0.800 175.818 176.600 0.029 0.000 0.936 397 K CA -0.526 55.767 56.287 0.011 0.000 0.801 397 K CB 1.564 34.068 32.500 0.007 0.000 1.139 397 K HN -0.015 nan 8.250 nan 0.000 0.424 398 R N 0.000 120.546 120.500 0.076 0.000 2.786 398 R HA 0.000 4.341 4.340 0.002 0.000 0.208 398 R CA 0.000 56.175 56.100 0.125 0.000 0.921 398 R CB 0.000 30.381 30.300 0.135 0.000 0.687 398 R HN 0.000 nan 8.270 nan 0.000 0.535