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 3pdw_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLKTYKGYLI DLDGTMYNGT EKIEEACEFV RTLKDRGVPY LFVTNNSSRT DATA SEQUENCE PKQVADKLVS FDIPATEEQV FTTSMATAQH IAQQKKDASV YVIGEEGIRQ DATA SEQUENCE AIEENGLTFG GENADFVVVG IDRSITYEKF AVGCLAIRNG ARFISTNGDI DATA SEQUENCE AIPTERGLLP GNGSLTSVLT VSTGVQPVFI GKPESIIMEQ AMRVLGTDVS DATA SEQUENCE ETLMVGDNYA TDIMAGINAG MDTLLVHTGX XXXXXMTDDM EKPTHAIDSL DATA SEQUENCE TEWIPYIEGH HHH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.660 174.600 0.100 0.000 1.055 2 S CA 0.000 58.241 58.200 0.069 0.000 1.107 2 S CB 0.000 63.227 63.200 0.045 0.000 0.593 3 L N 2.418 123.709 121.223 0.114 0.000 2.333 3 L HA 0.521 4.858 4.340 -0.005 0.000 0.280 3 L C 0.002 176.967 176.870 0.158 0.000 1.004 3 L CA -0.607 54.328 54.840 0.158 0.000 0.820 3 L CB 1.460 43.555 42.059 0.060 0.000 1.247 3 L HN 0.762 nan 8.230 nan 0.000 0.416 4 K N 2.272 122.693 120.400 0.036 0.000 2.276 4 K HA 0.141 4.458 4.320 -0.005 0.000 0.259 4 K C -0.519 175.882 176.600 -0.333 0.000 1.001 4 K CA -0.186 55.958 56.287 -0.240 0.000 0.927 4 K CB 0.802 33.027 32.500 -0.458 0.000 0.969 4 K HN 0.524 nan 8.250 nan 0.000 0.490 5 T N 3.491 117.775 114.554 -0.449 0.000 2.728 5 T HA 0.215 4.562 4.350 -0.005 0.000 0.296 5 T C -1.059 173.499 174.700 -0.237 0.000 0.940 5 T CA -0.191 61.694 62.100 -0.358 0.000 1.013 5 T CB -0.097 68.499 68.868 -0.454 0.000 0.912 5 T HN 0.283 nan 8.240 nan 0.000 0.484 6 Y N 2.037 122.490 120.300 0.256 0.000 2.308 6 Y HA 0.312 4.860 4.550 -0.002 0.000 0.329 6 Y C 1.530 177.626 175.900 0.326 0.000 1.111 6 Y CA -0.674 57.557 58.100 0.219 0.000 1.179 6 Y CB 1.096 39.619 38.460 0.105 0.000 1.201 6 Y HN 0.523 nan 8.280 nan 0.000 0.483 7 K N 1.731 122.328 120.400 0.329 0.000 2.358 7 K HA 0.331 4.648 4.320 -0.005 0.000 0.197 7 K C 0.301 177.023 176.600 0.202 0.000 1.025 7 K CA 0.150 56.587 56.287 0.252 0.000 1.104 7 K CB 0.736 33.323 32.500 0.145 0.000 0.855 7 K HN 0.829 nan 8.250 nan 0.000 0.531 8 G N 0.306 109.250 108.800 0.240 0.000 2.755 8 G HA2 0.425 4.382 3.960 -0.005 0.000 0.297 8 G HA3 0.425 4.382 3.960 -0.005 0.000 0.297 8 G C -2.077 172.943 174.900 0.199 0.000 1.441 8 G CA -0.507 44.715 45.100 0.203 0.000 0.964 8 G HN -0.068 nan 8.290 nan 0.000 0.540 9 Y N 0.397 120.711 120.300 0.022 0.000 2.409 9 Y HA 0.623 5.169 4.550 -0.007 0.000 0.343 9 Y C 0.215 176.103 175.900 -0.019 0.000 0.973 9 Y CA -0.895 57.204 58.100 -0.001 0.000 1.064 9 Y CB 2.362 40.829 38.460 0.012 0.000 1.207 9 Y HN 0.353 nan 8.280 nan 0.000 0.452 10 L N 5.481 126.731 121.223 0.044 0.000 2.296 10 L HA 0.584 4.921 4.340 -0.005 0.000 0.286 10 L C -0.839 176.056 176.870 0.041 0.000 1.023 10 L CA -0.551 54.304 54.840 0.025 0.000 0.812 10 L CB 1.249 43.297 42.059 -0.019 0.000 1.223 10 L HN 0.508 nan 8.230 nan 0.000 0.421 11 I N 2.026 122.628 120.570 0.054 0.000 2.382 11 I HA 0.224 4.391 4.170 -0.005 0.000 0.286 11 I C -0.338 175.904 176.117 0.208 0.000 1.002 11 I CA -0.505 60.858 61.300 0.104 0.000 1.135 11 I CB 1.943 39.985 38.000 0.070 0.000 1.288 11 I HN 0.533 nan 8.210 nan 0.000 0.448 12 D N 5.025 125.517 120.400 0.153 0.000 2.350 12 D HA 0.247 4.884 4.640 -0.005 0.000 0.249 12 D C 0.668 177.150 176.300 0.304 0.000 1.119 12 D CA 0.028 54.133 54.000 0.174 0.000 0.886 12 D CB 1.202 42.048 40.800 0.077 0.000 1.195 12 D HN 0.454 nan 8.370 nan 0.000 0.437 13 L N 2.243 123.607 121.223 0.235 0.000 2.616 13 L HA 0.167 4.504 4.340 -0.005 0.000 0.229 13 L C 0.869 177.801 176.870 0.104 0.000 1.110 13 L CA 0.109 55.032 54.840 0.139 0.000 0.884 13 L CB 0.185 42.240 42.059 -0.007 0.000 1.115 13 L HN 0.426 nan 8.230 nan 0.000 0.481 14 D N 0.173 120.642 120.400 0.115 0.000 2.354 14 D HA 0.085 4.722 4.640 -0.005 0.000 0.209 14 D C 1.212 177.555 176.300 0.072 0.000 1.015 14 D CA 0.383 54.421 54.000 0.063 0.000 0.867 14 D CB 0.476 41.298 40.800 0.038 0.000 0.933 14 D HN 0.237 nan 8.370 nan 0.000 0.520 15 G N 0.263 109.127 108.800 0.108 0.000 2.574 15 G HA2 0.248 4.205 3.960 -0.005 0.000 0.248 15 G HA3 0.248 4.205 3.960 -0.005 0.000 0.248 15 G C 0.935 175.880 174.900 0.076 0.000 1.422 15 G CA 0.216 45.353 45.100 0.062 0.000 1.051 15 G HN 0.113 nan 8.290 nan 0.000 0.560 16 T N -2.159 112.405 114.554 0.017 0.000 3.144 16 T HA 0.097 4.444 4.350 -0.005 0.000 0.249 16 T C 1.973 176.641 174.700 -0.055 0.000 1.089 16 T CA 0.242 62.343 62.100 0.003 0.000 0.989 16 T CB -0.044 68.817 68.868 -0.011 0.000 0.992 16 T HN 0.245 nan 8.240 nan 0.000 0.540 17 M N 0.632 120.146 119.600 -0.142 0.000 2.446 17 M HA 0.047 4.524 4.480 -0.005 0.000 0.263 17 M C 0.074 176.048 176.300 -0.543 0.000 1.066 17 M CA 1.423 56.478 55.300 -0.408 0.000 1.087 17 M CB -0.167 32.038 32.600 -0.659 0.000 1.406 17 M HN 0.440 nan 8.290 nan 0.000 0.459 18 Y N -1.689 118.549 120.300 -0.103 0.000 2.696 18 Y HA 0.314 4.861 4.550 -0.005 0.000 0.260 18 Y C -0.334 175.476 175.900 -0.149 0.000 1.165 18 Y CA -1.065 56.949 58.100 -0.145 0.000 1.189 18 Y CB -0.218 38.131 38.460 -0.186 0.000 1.180 18 Y HN -0.014 nan 8.280 nan 0.000 0.538 19 N N 2.139 120.837 118.700 -0.004 0.000 2.402 19 N HA 0.435 5.172 4.740 -0.005 0.000 0.252 19 N C 0.415 175.909 175.510 -0.026 0.000 1.118 19 N CA 0.842 53.883 53.050 -0.014 0.000 0.945 19 N CB 0.745 39.225 38.487 -0.011 0.000 1.147 19 N HN 0.593 nan 8.380 nan 0.000 0.495 20 G N 1.001 109.784 108.800 -0.028 0.000 2.707 20 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.686 20 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.686 20 G C 0.825 175.718 174.900 -0.013 0.000 1.315 20 G CA -0.282 44.810 45.100 -0.013 0.000 0.832 20 G HN 0.369 nan 8.290 nan 0.000 0.573 21 T N -0.231 114.332 114.554 0.014 0.000 2.720 21 T HA -0.104 4.243 4.350 -0.005 0.000 0.268 21 T C 2.048 176.761 174.700 0.021 0.000 1.037 21 T CA 2.193 64.312 62.100 0.032 0.000 1.144 21 T CB -0.237 68.658 68.868 0.046 0.000 0.864 21 T HN 0.633 nan 8.240 nan 0.000 0.444 22 E N 0.638 120.844 120.200 0.010 0.000 2.051 22 E HA -0.178 4.169 4.350 -0.005 0.000 0.192 22 E C 2.170 178.765 176.600 -0.009 0.000 0.991 22 E CA 0.944 57.347 56.400 0.006 0.000 0.799 22 E CB 0.095 29.797 29.700 0.002 0.000 0.748 22 E HN 0.206 nan 8.360 nan 0.000 0.449 23 K N 0.460 120.842 120.400 -0.030 0.000 2.057 23 K HA -0.131 4.186 4.320 -0.005 0.000 0.207 23 K C 2.255 178.820 176.600 -0.059 0.000 1.049 23 K CA 1.029 57.276 56.287 -0.066 0.000 0.931 23 K CB -0.410 32.035 32.500 -0.091 0.000 0.714 23 K HN 0.334 nan 8.250 nan 0.000 0.440 24 I N 1.316 121.864 120.570 -0.037 0.000 2.226 24 I HA -0.256 3.911 4.170 -0.005 0.000 0.245 24 I C 2.165 178.304 176.117 0.037 0.000 1.100 24 I CA 1.341 62.629 61.300 -0.020 0.000 1.374 24 I CB -0.317 37.611 38.000 -0.120 0.000 1.057 24 I HN 0.229 nan 8.210 nan 0.000 0.413 25 E N 0.697 120.923 120.200 0.042 0.000 2.106 25 E HA -0.214 4.132 4.350 -0.005 0.000 0.192 25 E C 2.052 178.686 176.600 0.058 0.000 0.984 25 E CA 1.049 57.486 56.400 0.062 0.000 0.806 25 E CB -0.051 29.682 29.700 0.055 0.000 0.750 25 E HN 0.548 nan 8.360 nan 0.000 0.458 26 E N 0.749 120.968 120.200 0.031 0.000 2.072 26 E HA -0.151 4.196 4.350 -0.005 0.000 0.191 26 E C 2.129 178.762 176.600 0.056 0.000 0.985 26 E CA 0.852 57.271 56.400 0.032 0.000 0.801 26 E CB -0.104 29.590 29.700 -0.010 0.000 0.750 26 E HN 0.204 nan 8.360 nan 0.000 0.452 27 A N 0.997 123.829 122.820 0.019 0.000 1.933 27 A HA -0.222 4.095 4.320 -0.005 0.000 0.218 27 A C 2.398 180.097 177.584 0.192 0.000 1.175 27 A CA 1.358 53.436 52.037 0.069 0.000 0.628 27 A CB -1.101 17.927 19.000 0.046 0.000 0.814 27 A HN 0.485 nan 8.150 nan 0.000 0.444 28 C N -0.638 118.752 119.300 0.150 0.000 2.432 28 C HA -0.113 4.344 4.460 -0.005 0.000 0.277 28 C C 2.618 177.682 174.990 0.124 0.000 1.249 28 C CA 1.802 60.907 59.018 0.145 0.000 1.725 28 C CB -0.990 26.826 27.740 0.126 0.000 2.028 28 C HN 0.710 nan 8.230 nan 0.000 0.477 29 E N -0.475 119.795 120.200 0.116 0.000 2.106 29 E HA -0.150 4.197 4.350 -0.005 0.000 0.192 29 E C 1.791 178.450 176.600 0.099 0.000 0.984 29 E CA 1.349 57.804 56.400 0.092 0.000 0.806 29 E CB -0.603 29.146 29.700 0.082 0.000 0.750 29 E HN 0.722 nan 8.360 nan 0.000 0.458 30 F N -0.039 119.906 119.950 -0.008 0.000 2.069 30 F HA -0.210 4.315 4.527 -0.004 0.000 0.298 30 F C 1.925 177.663 175.800 -0.103 0.000 1.113 30 F CA 1.611 59.593 58.000 -0.031 0.000 1.214 30 F CB -0.442 38.546 39.000 -0.020 0.000 0.978 30 F HN -0.077 nan 8.300 nan 0.000 0.474 31 V N 1.143 121.056 119.914 -0.002 0.000 2.407 31 V HA -0.271 3.845 4.120 -0.005 0.000 0.248 31 V C 2.432 178.378 176.094 -0.245 0.000 1.055 31 V CA 2.200 64.338 62.300 -0.270 0.000 1.049 31 V CB -0.805 30.988 31.823 -0.051 0.000 0.662 31 V HN 0.306 nan 8.190 nan 0.000 0.455 32 R N -0.176 120.279 120.500 -0.075 0.000 2.152 32 R HA -0.115 4.222 4.340 -0.005 0.000 0.232 32 R C 2.365 178.623 176.300 -0.070 0.000 1.117 32 R CA 1.739 57.823 56.100 -0.027 0.000 0.981 32 R CB -0.645 29.671 30.300 0.026 0.000 0.870 32 R HN 0.522 nan 8.270 nan 0.000 0.451 33 T N 1.721 116.190 114.554 -0.141 0.000 2.737 33 T HA -0.081 4.266 4.350 -0.005 0.000 0.265 33 T C 1.928 176.484 174.700 -0.241 0.000 1.038 33 T CA 1.014 63.013 62.100 -0.169 0.000 1.144 33 T CB -0.166 68.585 68.868 -0.194 0.000 0.866 33 T HN 0.118 nan 8.240 nan 0.000 0.434 34 L N 0.725 121.710 121.223 -0.398 0.000 2.012 34 L HA -0.158 4.179 4.340 -0.005 0.000 0.210 34 L C 2.722 179.514 176.870 -0.130 0.000 1.073 34 L CA 1.558 56.167 54.840 -0.386 0.000 0.748 34 L CB -0.504 41.213 42.059 -0.570 0.000 0.891 34 L HN 0.214 nan 8.230 nan 0.000 0.431 35 K N 0.163 120.557 120.400 -0.011 0.000 2.026 35 K HA -0.252 4.065 4.320 -0.005 0.000 0.208 35 K C 1.839 178.457 176.600 0.031 0.000 1.048 35 K CA 1.969 58.317 56.287 0.102 0.000 0.929 35 K CB -0.112 32.488 32.500 0.167 0.000 0.713 35 K HN 0.154 nan 8.250 nan 0.000 0.439 36 D N 0.161 120.567 120.400 0.011 0.000 2.149 36 D HA -0.151 4.486 4.640 -0.005 0.000 0.198 36 D C 1.303 177.607 176.300 0.007 0.000 0.990 36 D CA 1.121 55.151 54.000 0.050 0.000 0.839 36 D CB 0.219 41.057 40.800 0.063 0.000 0.948 36 D HN 0.057 nan 8.370 nan 0.000 0.460 37 R N -0.866 119.574 120.500 -0.099 0.000 2.359 37 R HA 0.320 4.657 4.340 -0.005 0.000 0.231 37 R C 1.294 177.529 176.300 -0.108 0.000 0.913 37 R CA 0.556 56.556 56.100 -0.166 0.000 1.075 37 R CB -0.109 30.078 30.300 -0.189 0.000 1.087 37 R HN 0.232 nan 8.270 nan 0.000 0.515 38 G N 0.769 109.529 108.800 -0.066 0.000 2.160 38 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.251 38 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.251 38 G C 0.012 174.864 174.900 -0.080 0.000 1.008 38 G CA 0.313 45.387 45.100 -0.044 0.000 0.724 38 G HN 0.150 nan 8.290 nan 0.000 0.514 39 V N 1.506 121.334 119.914 -0.143 0.000 2.406 39 V HA 0.441 4.558 4.120 -0.005 0.000 0.272 39 V C -1.415 174.652 176.094 -0.045 0.000 1.043 39 V CA -1.667 60.530 62.300 -0.172 0.000 0.915 39 V CB 1.424 33.012 31.823 -0.391 0.000 0.988 39 V HN 0.165 nan 8.190 nan 0.000 0.466 40 P HA 0.324 nan 4.420 nan 0.000 0.271 40 P C -1.280 176.014 177.300 -0.009 0.000 1.216 40 P CA 0.102 63.137 63.100 -0.109 0.000 0.776 40 P CB 0.225 31.881 31.700 -0.073 0.000 0.881 41 Y N -0.091 120.157 120.300 -0.087 0.000 2.597 41 Y HA 0.787 5.333 4.550 -0.006 0.000 0.340 41 Y C -1.623 174.185 175.900 -0.154 0.000 1.097 41 Y CA -1.532 56.496 58.100 -0.120 0.000 1.037 41 Y CB 1.139 39.464 38.460 -0.225 0.000 1.305 41 Y HN 0.077 nan 8.280 nan 0.000 0.463 42 L N 2.328 123.561 121.223 0.016 0.000 2.401 42 L HA 0.525 4.862 4.340 -0.005 0.000 0.266 42 L C -1.413 175.439 176.870 -0.031 0.000 0.991 42 L CA -0.792 54.056 54.840 0.012 0.000 0.818 42 L CB 2.174 44.251 42.059 0.030 0.000 1.321 42 L HN 0.580 nan 8.230 nan 0.000 0.413 43 F N 2.217 122.318 119.950 0.251 0.000 2.410 43 F HA 0.467 4.992 4.527 -0.004 0.000 0.348 43 F C 0.446 176.355 175.800 0.182 0.000 1.106 43 F CA -0.606 57.514 58.000 0.199 0.000 1.163 43 F CB 1.466 40.562 39.000 0.159 0.000 1.129 43 F HN 0.108 nan 8.300 nan 0.000 0.516 44 V N 0.102 120.205 119.914 0.314 0.000 2.815 44 V HA 0.931 5.048 4.120 -0.005 0.000 0.314 44 V C -0.497 175.700 176.094 0.173 0.000 1.064 44 V CA -0.437 62.013 62.300 0.250 0.000 0.952 44 V CB 1.673 33.626 31.823 0.216 0.000 1.020 44 V HN 0.807 nan 8.190 nan 0.000 0.439 45 T N 1.340 115.965 114.554 0.119 0.000 2.942 45 T HA 0.399 4.746 4.350 -0.005 0.000 0.327 45 T C -0.107 174.612 174.700 0.031 0.000 1.360 45 T CA -0.421 61.717 62.100 0.063 0.000 1.055 45 T CB 1.882 70.773 68.868 0.038 0.000 1.261 45 T HN 0.768 nan 8.240 nan 0.000 0.485 46 N N 2.472 121.185 118.700 0.021 0.000 2.398 46 N HA 0.119 4.856 4.740 -0.005 0.000 0.188 46 N C 0.246 175.756 175.510 0.001 0.000 1.122 46 N CA 0.021 53.076 53.050 0.009 0.000 0.866 46 N CB -0.037 38.454 38.487 0.006 0.000 0.970 46 N HN 0.495 nan 8.380 nan 0.000 0.462 47 N N 0.591 119.289 118.700 -0.004 0.000 2.431 47 N HA -0.023 4.714 4.740 -0.005 0.000 0.265 47 N C 0.757 176.254 175.510 -0.021 0.000 1.184 47 N CA 0.195 53.240 53.050 -0.010 0.000 0.943 47 N CB 0.655 39.134 38.487 -0.013 0.000 1.080 47 N HN 0.122 nan 8.380 nan 0.000 0.477 48 S N 1.275 116.965 115.700 -0.017 0.000 2.528 48 S HA -0.051 4.416 4.470 -0.005 0.000 0.219 48 S C 1.728 176.312 174.600 -0.026 0.000 0.985 48 S CA 0.405 58.589 58.200 -0.027 0.000 0.914 48 S CB 0.103 63.294 63.200 -0.016 0.000 0.776 48 S HN 0.456 nan 8.310 nan 0.000 0.526 49 S N 1.435 117.124 115.700 -0.020 0.000 2.388 49 S HA 0.192 4.659 4.470 -0.005 0.000 0.223 49 S C 0.904 175.491 174.600 -0.022 0.000 1.034 49 S CA -0.200 57.989 58.200 -0.019 0.000 0.963 49 S CB -0.204 62.988 63.200 -0.015 0.000 0.827 49 S HN 0.530 nan 8.310 nan 0.000 0.481 50 R N 2.178 122.664 120.500 -0.024 0.000 2.490 50 R HA 0.302 4.639 4.340 -0.005 0.000 0.278 50 R C 0.302 176.586 176.300 -0.026 0.000 1.069 50 R CA 0.088 56.174 56.100 -0.024 0.000 1.080 50 R CB 0.899 31.184 30.300 -0.025 0.000 1.030 50 R HN 0.461 nan 8.270 nan 0.000 0.491 51 T N -0.723 113.818 114.554 -0.021 0.000 2.882 51 T HA 0.173 4.520 4.350 -0.005 0.000 0.287 51 T C -1.623 173.068 174.700 -0.015 0.000 1.014 51 T CA -1.719 60.370 62.100 -0.019 0.000 1.049 51 T CB 1.169 70.030 68.868 -0.012 0.000 1.001 51 T HN 0.311 nan 8.240 nan 0.000 0.525 52 P HA -0.092 nan 4.420 nan 0.000 0.218 52 P C 1.383 178.690 177.300 0.013 0.000 1.148 52 P CA 1.086 64.192 63.100 0.010 0.000 0.822 52 P CB 0.109 31.823 31.700 0.023 0.000 0.784 53 K N 0.407 120.811 120.400 0.007 0.000 2.026 53 K HA -0.180 4.137 4.320 -0.005 0.000 0.208 53 K C 2.264 178.862 176.600 -0.005 0.000 1.048 53 K CA 1.402 57.692 56.287 0.005 0.000 0.929 53 K CB -0.278 32.224 32.500 0.003 0.000 0.713 53 K HN 0.048 nan 8.250 nan 0.000 0.439 54 Q N 0.105 119.898 119.800 -0.010 0.000 2.096 54 Q HA -0.149 4.188 4.340 -0.005 0.000 0.204 54 Q C 2.128 178.113 176.000 -0.025 0.000 0.982 54 Q CA 1.779 57.572 55.803 -0.017 0.000 0.850 54 Q CB 0.020 28.747 28.738 -0.018 0.000 0.901 54 Q HN 0.164 nan 8.270 nan 0.000 0.422 55 V N 0.561 120.457 119.914 -0.030 0.000 2.323 55 V HA -0.233 3.884 4.120 -0.005 0.000 0.244 55 V C 2.196 178.247 176.094 -0.072 0.000 1.041 55 V CA 1.748 64.015 62.300 -0.055 0.000 1.025 55 V CB -0.911 30.882 31.823 -0.049 0.000 0.656 55 V HN 0.395 nan 8.190 nan 0.000 0.451 56 A N -0.164 122.634 122.820 -0.037 0.000 1.930 56 A HA -0.233 4.084 4.320 -0.005 0.000 0.217 56 A C 1.974 179.543 177.584 -0.025 0.000 1.175 56 A CA 1.893 53.912 52.037 -0.030 0.000 0.627 56 A CB -0.629 18.387 19.000 0.026 0.000 0.815 56 A HN 0.518 nan 8.150 nan 0.000 0.443 57 D N -0.304 120.085 120.400 -0.018 0.000 2.116 57 D HA -0.182 4.455 4.640 -0.005 0.000 0.193 57 D C 1.891 178.177 176.300 -0.023 0.000 0.998 57 D CA 1.664 55.653 54.000 -0.018 0.000 0.836 57 D CB -0.225 40.564 40.800 -0.019 0.000 0.951 57 D HN 0.608 nan 8.370 nan 0.000 0.449 58 K N 0.444 120.833 120.400 -0.019 0.000 2.057 58 K HA -0.091 4.226 4.320 -0.005 0.000 0.206 58 K C 2.333 178.985 176.600 0.087 0.000 1.050 58 K CA 0.612 56.912 56.287 0.021 0.000 0.935 58 K CB -0.185 32.330 32.500 0.025 0.000 0.715 58 K HN 0.099 nan 8.250 nan 0.000 0.439 59 L N 0.745 121.959 121.223 -0.015 0.000 2.012 59 L HA -0.205 4.132 4.340 -0.005 0.000 0.210 59 L C 2.415 179.317 176.870 0.053 0.000 1.073 59 L CA 1.023 55.839 54.840 -0.040 0.000 0.748 59 L CB -0.408 41.490 42.059 -0.269 0.000 0.891 59 L HN 0.033 nan 8.230 nan 0.000 0.431 60 V N -0.234 119.691 119.914 0.017 0.000 2.594 60 V HA -0.255 3.862 4.120 -0.005 0.000 0.253 60 V C 2.647 178.737 176.094 -0.006 0.000 1.069 60 V CA 1.846 64.161 62.300 0.025 0.000 1.082 60 V CB -0.493 31.340 31.823 0.016 0.000 0.680 60 V HN 0.663 nan 8.190 nan 0.000 0.469 61 S N -0.454 115.209 115.700 -0.062 0.000 2.474 61 S HA -0.083 4.384 4.470 -0.005 0.000 0.235 61 S C 1.370 175.748 174.600 -0.370 0.000 0.997 61 S CA 1.167 59.233 58.200 -0.224 0.000 0.949 61 S CB -0.549 62.456 63.200 -0.325 0.000 0.766 61 S HN 0.553 nan 8.310 nan 0.000 0.517 62 F N 1.789 121.728 119.950 -0.019 0.000 2.639 62 F HA 0.342 4.866 4.527 -0.005 0.000 0.300 62 F C 0.357 176.165 175.800 0.014 0.000 1.109 62 F CA -0.434 57.565 58.000 -0.002 0.000 1.335 62 F CB 0.142 39.140 39.000 -0.005 0.000 1.014 62 F HN 0.050 nan 8.300 nan 0.000 0.537 63 D N 0.558 121.031 120.400 0.121 0.000 3.076 63 D HA -0.209 4.428 4.640 -0.005 0.000 0.218 63 D C 0.043 176.416 176.300 0.121 0.000 1.156 63 D CA 0.680 54.739 54.000 0.098 0.000 0.921 63 D CB -1.477 39.374 40.800 0.086 0.000 1.113 63 D HN 0.277 nan 8.370 nan 0.000 0.418 64 I N 1.424 122.077 120.570 0.139 0.000 2.352 64 I HA 0.168 4.335 4.170 -0.005 0.000 0.290 64 I C -2.032 174.173 176.117 0.147 0.000 1.036 64 I CA -1.666 59.718 61.300 0.141 0.000 1.336 64 I CB 0.870 38.933 38.000 0.106 0.000 1.407 64 I HN -0.348 nan 8.210 nan 0.000 0.497 65 P HA 0.230 nan 4.420 nan 0.000 0.275 65 P C -1.003 176.518 177.300 0.369 0.000 1.276 65 P CA -0.102 63.136 63.100 0.231 0.000 0.782 65 P CB 0.769 32.608 31.700 0.231 0.000 0.851 66 A N 2.609 125.590 122.820 0.269 0.000 2.442 66 A HA 0.584 4.901 4.320 -0.005 0.000 0.284 66 A C 0.231 177.922 177.584 0.179 0.000 1.058 66 A CA -0.468 51.768 52.037 0.331 0.000 0.738 66 A CB 0.708 19.860 19.000 0.254 0.000 1.242 66 A HN 0.450 nan 8.150 nan 0.000 0.421 67 T N -0.772 113.874 114.554 0.154 0.000 2.816 67 T HA 0.335 4.682 4.350 -0.005 0.000 0.282 67 T C 0.984 175.743 174.700 0.098 0.000 0.993 67 T CA 0.398 62.554 62.100 0.093 0.000 0.994 67 T CB 1.029 69.931 68.868 0.057 0.000 1.025 67 T HN 0.701 nan 8.240 nan 0.000 0.529 68 E N 0.093 120.334 120.200 0.067 0.000 2.160 68 E HA -0.205 4.142 4.350 -0.005 0.000 0.195 68 E C 1.595 178.244 176.600 0.082 0.000 0.991 68 E CA 1.336 57.775 56.400 0.064 0.000 0.810 68 E CB -0.070 29.654 29.700 0.041 0.000 0.742 68 E HN 0.761 nan 8.360 nan 0.000 0.466 69 E N 0.109 120.351 120.200 0.070 0.000 2.418 69 E HA -0.091 4.256 4.350 -0.005 0.000 0.197 69 E C 1.136 177.788 176.600 0.087 0.000 1.026 69 E CA 0.563 57.004 56.400 0.069 0.000 0.862 69 E CB 0.166 29.888 29.700 0.036 0.000 0.799 69 E HN 0.318 nan 8.360 nan 0.000 0.518 70 Q N -0.156 119.712 119.800 0.114 0.000 2.280 70 Q HA 0.147 4.484 4.340 -0.005 0.000 0.202 70 Q C -0.653 175.540 176.000 0.321 0.000 0.903 70 Q CA -0.077 55.817 55.803 0.152 0.000 0.948 70 Q CB 1.002 29.822 28.738 0.136 0.000 1.058 70 Q HN 0.020 nan 8.270 nan 0.000 0.493 71 V N 1.184 121.261 119.914 0.271 0.000 2.417 71 V HA 0.336 4.453 4.120 -0.005 0.000 0.291 71 V C -1.017 175.239 176.094 0.270 0.000 1.024 71 V CA -0.650 61.822 62.300 0.288 0.000 0.861 71 V CB 1.193 33.119 31.823 0.173 0.000 0.985 71 V HN 0.102 nan 8.190 nan 0.000 0.436 72 F N 4.980 125.003 119.950 0.122 0.000 2.500 72 F HA 0.596 5.120 4.527 -0.004 0.000 0.349 72 F C 0.451 176.290 175.800 0.065 0.000 1.127 72 F CA -0.285 57.760 58.000 0.074 0.000 0.998 72 F CB 1.525 40.561 39.000 0.060 0.000 1.237 72 F HN 0.606 nan 8.300 nan 0.000 0.439 73 T N 0.608 114.927 114.554 -0.391 0.000 2.927 73 T HA 0.174 4.521 4.350 -0.005 0.000 0.281 73 T C 1.095 175.560 174.700 -0.392 0.000 0.998 73 T CA -0.045 61.899 62.100 -0.260 0.000 1.019 73 T CB 1.627 70.399 68.868 -0.160 0.000 1.061 73 T HN 0.541 nan 8.240 nan 0.000 0.518 74 T N 0.540 114.989 114.554 -0.176 0.000 2.881 74 T HA -0.090 4.257 4.350 -0.005 0.000 0.270 74 T C 2.042 176.648 174.700 -0.157 0.000 1.068 74 T CA 1.845 63.866 62.100 -0.131 0.000 1.131 74 T CB -0.913 67.931 68.868 -0.039 0.000 0.871 74 T HN 0.644 nan 8.240 nan 0.000 0.479 75 S N 0.941 116.546 115.700 -0.158 0.000 2.368 75 S HA -0.056 4.411 4.470 -0.005 0.000 0.225 75 S C 1.977 176.469 174.600 -0.180 0.000 1.030 75 S CA 1.581 59.703 58.200 -0.131 0.000 0.999 75 S CB -0.322 62.820 63.200 -0.097 0.000 0.844 75 S HN 0.546 nan 8.310 nan 0.000 0.459 76 M N 1.094 120.506 119.600 -0.313 0.000 2.132 76 M HA -0.049 4.428 4.480 -0.005 0.000 0.263 76 M C 2.465 178.593 176.300 -0.285 0.000 1.065 76 M CA 1.388 56.475 55.300 -0.355 0.000 1.122 76 M CB -0.539 31.727 32.600 -0.556 0.000 1.365 76 M HN 0.365 nan 8.290 nan 0.000 0.411 77 A N 0.010 122.614 122.820 -0.359 0.000 1.933 77 A HA -0.137 4.180 4.320 -0.005 0.000 0.218 77 A C 2.227 179.829 177.584 0.029 0.000 1.175 77 A CA 2.160 54.209 52.037 0.018 0.000 0.628 77 A CB -1.134 17.933 19.000 0.111 0.000 0.814 77 A HN 0.449 nan 8.150 nan 0.000 0.444 78 T N 0.325 114.852 114.554 -0.044 0.000 2.674 78 T HA -0.051 4.296 4.350 -0.005 0.000 0.265 78 T C 2.248 176.931 174.700 -0.028 0.000 1.039 78 T CA 1.775 63.855 62.100 -0.033 0.000 1.150 78 T CB -0.479 68.354 68.868 -0.058 0.000 0.864 78 T HN 0.596 nan 8.240 nan 0.000 0.427 79 A N 1.157 123.937 122.820 -0.066 0.000 1.930 79 A HA -0.138 4.179 4.320 -0.005 0.000 0.217 79 A C 2.288 179.830 177.584 -0.070 0.000 1.175 79 A CA 1.461 53.441 52.037 -0.094 0.000 0.627 79 A CB -0.622 18.319 19.000 -0.098 0.000 0.815 79 A HN 0.550 nan 8.150 nan 0.000 0.443 80 Q N -1.554 118.241 119.800 -0.008 0.000 2.084 80 Q HA -0.227 4.110 4.340 -0.005 0.000 0.202 80 Q C 2.045 178.052 176.000 0.012 0.000 0.978 80 Q CA 1.774 57.591 55.803 0.023 0.000 0.844 80 Q CB -0.350 28.452 28.738 0.107 0.000 0.898 80 Q HN 0.952 nan 8.270 nan 0.000 0.426 81 H N 0.668 119.711 119.070 -0.046 0.000 2.319 81 H HA -0.131 4.422 4.556 -0.005 0.000 0.299 81 H C 1.812 177.061 175.328 -0.132 0.000 1.092 81 H CA 1.977 57.991 56.048 -0.057 0.000 1.302 81 H CB -0.130 29.607 29.762 -0.042 0.000 1.373 81 H HN 0.155 nan 8.280 nan 0.000 0.497 82 I N 0.320 120.758 120.570 -0.220 0.000 2.179 82 I HA -0.253 3.914 4.170 -0.005 0.000 0.242 82 I C 2.768 178.647 176.117 -0.396 0.000 1.088 82 I CA 1.027 62.014 61.300 -0.523 0.000 1.357 82 I CB -0.553 37.058 38.000 -0.649 0.000 1.051 82 I HN 0.484 nan 8.210 nan 0.000 0.409 83 A N 0.148 122.823 122.820 -0.241 0.000 1.978 83 A HA -0.268 4.049 4.320 -0.005 0.000 0.220 83 A C 2.201 179.709 177.584 -0.127 0.000 1.170 83 A CA 1.647 53.591 52.037 -0.154 0.000 0.636 83 A CB -0.584 18.355 19.000 -0.102 0.000 0.810 83 A HN 0.507 nan 8.150 nan 0.000 0.448 84 Q N -1.013 118.697 119.800 -0.150 0.000 2.297 84 Q HA -0.112 4.225 4.340 -0.005 0.000 0.204 84 Q C 2.069 177.989 176.000 -0.134 0.000 0.962 84 Q CA 1.033 56.762 55.803 -0.124 0.000 0.879 84 Q CB 0.003 28.672 28.738 -0.115 0.000 0.947 84 Q HN 0.622 nan 8.270 nan 0.000 0.462 85 Q N 0.432 120.120 119.800 -0.188 0.000 2.123 85 Q HA 0.068 4.405 4.340 -0.005 0.000 0.196 85 Q C 0.440 176.453 176.000 0.023 0.000 0.958 85 Q CA 0.974 56.734 55.803 -0.072 0.000 0.841 85 Q CB 0.369 29.112 28.738 0.007 0.000 0.915 85 Q HN 0.066 nan 8.270 nan 0.000 0.455 86 K N 0.207 120.610 120.400 0.006 0.000 2.651 86 K HA 0.149 4.466 4.320 -0.005 0.000 0.259 86 K C 0.064 176.660 176.600 -0.006 0.000 1.017 86 K CA -0.120 56.194 56.287 0.046 0.000 0.897 86 K CB 1.351 33.950 32.500 0.165 0.000 1.262 86 K HN -0.178 nan 8.250 nan 0.000 0.460 87 K N 1.594 121.987 120.400 -0.013 0.000 2.147 87 K HA -0.133 4.184 4.320 -0.005 0.000 0.205 87 K C 0.400 176.984 176.600 -0.026 0.000 1.049 87 K CA 2.215 58.485 56.287 -0.028 0.000 0.936 87 K CB 0.269 32.758 32.500 -0.019 0.000 0.722 87 K HN 0.605 nan 8.250 nan 0.000 0.446 88 D N -0.475 119.923 120.400 -0.004 0.000 2.559 88 D HA 0.125 4.762 4.640 -0.005 0.000 0.234 88 D C -0.357 175.953 176.300 0.017 0.000 1.226 88 D CA -0.380 53.619 54.000 -0.001 0.000 0.830 88 D CB 0.130 40.934 40.800 0.007 0.000 1.028 88 D HN 0.133 nan 8.370 nan 0.000 0.492 89 A N 0.762 123.596 122.820 0.025 0.000 2.498 89 A HA 0.451 4.768 4.320 -0.005 0.000 0.239 89 A C 0.757 178.376 177.584 0.058 0.000 1.068 89 A CA -0.219 51.878 52.037 0.100 0.000 0.766 89 A CB 0.198 19.279 19.000 0.134 0.000 1.003 89 A HN 0.394 nan 8.150 nan 0.000 0.497 90 S N 0.649 116.418 115.700 0.115 0.000 2.578 90 S HA 0.683 5.150 4.470 -0.005 0.000 0.283 90 S C -0.514 174.176 174.600 0.150 0.000 1.195 90 S CA -0.642 57.609 58.200 0.085 0.000 1.050 90 S CB 1.393 64.647 63.200 0.089 0.000 1.012 90 S HN 0.921 nan 8.310 nan 0.000 0.511 91 V N 2.970 122.934 119.914 0.084 0.000 2.623 91 V HA 0.344 4.461 4.120 -0.005 0.000 0.304 91 V C -1.356 174.856 176.094 0.197 0.000 1.054 91 V CA -0.868 61.511 62.300 0.132 0.000 0.882 91 V CB 1.418 33.223 31.823 -0.030 0.000 1.002 91 V HN 0.937 nan 8.190 nan 0.000 0.424 92 Y N 5.172 125.552 120.300 0.133 0.000 2.404 92 Y HA 0.631 5.178 4.550 -0.005 0.000 0.344 92 Y C -0.394 175.590 175.900 0.140 0.000 0.995 92 Y CA -0.547 57.632 58.100 0.132 0.000 1.201 92 Y CB 1.282 39.789 38.460 0.078 0.000 1.151 92 Y HN 0.413 nan 8.280 nan 0.000 0.517 93 V N 8.897 128.538 119.914 -0.456 0.000 2.370 93 V HA 0.333 4.450 4.120 -0.005 0.000 0.283 93 V C -0.005 175.752 176.094 -0.562 0.000 1.023 93 V CA -0.867 61.238 62.300 -0.326 0.000 0.857 93 V CB 1.274 33.120 31.823 0.039 0.000 0.985 93 V HN 0.672 nan 8.190 nan 0.000 0.443 94 I N 4.614 124.950 120.570 -0.390 0.000 2.331 94 I HA 0.796 4.963 4.170 -0.005 0.000 0.292 94 I C 0.753 176.798 176.117 -0.121 0.000 0.998 94 I CA 0.388 61.539 61.300 -0.249 0.000 1.267 94 I CB 1.406 39.318 38.000 -0.145 0.000 1.386 94 I HN 0.864 nan 8.210 nan 0.000 0.476 95 G N 5.132 113.869 108.800 -0.105 0.000 2.359 95 G HA2 0.132 4.089 3.960 -0.005 0.000 0.293 95 G HA3 0.132 4.089 3.960 -0.005 0.000 0.293 95 G C -1.383 173.483 174.900 -0.057 0.000 1.300 95 G CA -0.733 44.332 45.100 -0.059 0.000 0.888 95 G HN 0.492 nan 8.290 nan 0.000 0.541 96 E N -0.931 119.246 120.200 -0.038 0.000 2.754 96 E HA 0.406 4.753 4.350 -0.005 0.000 0.224 96 E C 1.041 177.624 176.600 -0.028 0.000 0.851 96 E CA -0.512 55.866 56.400 -0.037 0.000 1.047 96 E CB 1.359 31.042 29.700 -0.030 0.000 1.584 96 E HN 0.540 nan 8.360 nan 0.000 0.429 97 E N 0.410 120.594 120.200 -0.026 0.000 2.110 97 E HA -0.167 4.180 4.350 -0.005 0.000 0.193 97 E C 1.825 178.420 176.600 -0.008 0.000 0.988 97 E CA 1.348 57.736 56.400 -0.019 0.000 0.804 97 E CB -0.340 29.348 29.700 -0.020 0.000 0.745 97 E HN 0.637 nan 8.360 nan 0.000 0.458 98 G N 1.476 110.267 108.800 -0.015 0.000 2.491 98 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.218 98 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.218 98 G C 1.535 176.426 174.900 -0.015 0.000 1.180 98 G CA 1.015 46.103 45.100 -0.020 0.000 0.774 98 G HN 0.357 nan 8.290 nan 0.000 0.562 99 I N 0.651 121.215 120.570 -0.009 0.000 2.315 99 I HA -0.006 4.161 4.170 -0.005 0.000 0.248 99 I C 2.800 178.949 176.117 0.054 0.000 1.117 99 I CA 0.949 62.248 61.300 -0.000 0.000 1.404 99 I CB -0.268 37.729 38.000 -0.004 0.000 1.071 99 I HN 0.072 nan 8.210 nan 0.000 0.419 100 R N -0.176 120.381 120.500 0.095 0.000 2.081 100 R HA -0.223 4.114 4.340 -0.005 0.000 0.235 100 R C 2.317 178.749 176.300 0.220 0.000 1.131 100 R CA 1.818 58.061 56.100 0.238 0.000 0.960 100 R CB -0.604 29.752 30.300 0.093 0.000 0.856 100 R HN 0.553 nan 8.270 nan 0.000 0.436 101 Q N 0.516 120.372 119.800 0.093 0.000 2.084 101 Q HA -0.139 4.198 4.340 -0.005 0.000 0.202 101 Q C 2.023 178.043 176.000 0.033 0.000 0.978 101 Q CA 1.599 57.440 55.803 0.063 0.000 0.844 101 Q CB -0.046 28.707 28.738 0.024 0.000 0.898 101 Q HN 0.375 nan 8.270 nan 0.000 0.426 102 A N 0.923 123.744 122.820 0.002 0.000 1.898 102 A HA -0.150 4.167 4.320 -0.005 0.000 0.216 102 A C 1.958 179.507 177.584 -0.059 0.000 1.181 102 A CA 1.125 53.139 52.037 -0.038 0.000 0.620 102 A CB -0.508 18.450 19.000 -0.070 0.000 0.819 102 A HN 0.448 nan 8.150 nan 0.000 0.442 103 I N 0.334 120.861 120.570 -0.072 0.000 2.179 103 I HA -0.242 3.925 4.170 -0.005 0.000 0.242 103 I C 2.353 178.355 176.117 -0.191 0.000 1.088 103 I CA 1.735 62.915 61.300 -0.199 0.000 1.357 103 I CB -1.719 36.052 38.000 -0.382 0.000 1.051 103 I HN 0.485 nan 8.210 nan 0.000 0.409 104 E N 0.703 120.865 120.200 -0.063 0.000 2.070 104 E HA -0.244 4.103 4.350 -0.005 0.000 0.197 104 E C 1.908 178.500 176.600 -0.014 0.000 1.004 104 E CA 1.406 57.814 56.400 0.013 0.000 0.805 104 E CB -0.185 29.595 29.700 0.133 0.000 0.744 104 E HN 0.570 nan 8.360 nan 0.000 0.451 105 E N 0.234 120.427 120.200 -0.011 0.000 2.427 105 E HA -0.007 4.340 4.350 -0.005 0.000 0.196 105 E C 0.835 177.422 176.600 -0.023 0.000 1.028 105 E CA 0.087 56.481 56.400 -0.009 0.000 0.864 105 E CB 0.115 29.815 29.700 -0.001 0.000 0.813 105 E HN 0.195 nan 8.360 nan 0.000 0.514 106 N N 0.144 118.815 118.700 -0.048 0.000 2.279 106 N HA 0.041 4.778 4.740 -0.005 0.000 0.226 106 N C 0.500 175.971 175.510 -0.065 0.000 1.126 106 N CA 0.449 53.467 53.050 -0.053 0.000 0.846 106 N CB 1.418 39.866 38.487 -0.066 0.000 1.050 106 N HN 0.184 nan 8.380 nan 0.000 0.502 107 G N 1.066 109.831 108.800 -0.058 0.000 2.153 107 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.252 107 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.252 107 G C 0.049 174.903 174.900 -0.077 0.000 0.994 107 G CA 0.220 45.289 45.100 -0.053 0.000 0.698 107 G HN 0.261 nan 8.290 nan 0.000 0.521 108 L N 0.367 121.513 121.223 -0.128 0.000 2.387 108 L HA 0.788 5.125 4.340 -0.005 0.000 0.266 108 L C 1.072 177.811 176.870 -0.218 0.000 1.059 108 L CA -0.325 54.412 54.840 -0.172 0.000 0.801 108 L CB 1.649 43.567 42.059 -0.235 0.000 1.223 108 L HN 0.345 nan 8.230 nan 0.000 0.456 109 T N -2.426 112.012 114.554 -0.193 0.000 2.932 109 T HA 0.602 4.949 4.350 -0.005 0.000 0.289 109 T C -0.585 173.979 174.700 -0.228 0.000 1.039 109 T CA -0.618 61.388 62.100 -0.156 0.000 1.024 109 T CB 1.181 70.041 68.868 -0.012 0.000 1.090 109 T HN 0.126 nan 8.240 nan 0.000 0.496 110 F N 0.685 120.656 119.950 0.035 0.000 2.396 110 F HA 0.662 5.186 4.527 -0.005 0.000 0.343 110 F C 1.192 177.038 175.800 0.076 0.000 1.104 110 F CA 0.137 58.166 58.000 0.050 0.000 1.161 110 F CB 1.411 40.430 39.000 0.032 0.000 1.146 110 F HN 1.052 nan 8.300 nan 0.000 0.522 111 G N 0.423 109.397 108.800 0.289 0.000 3.022 111 G HA2 0.644 4.601 3.960 -0.005 0.000 0.284 111 G HA3 0.644 4.601 3.960 -0.005 0.000 0.284 111 G C -0.568 174.496 174.900 0.274 0.000 1.375 111 G CA -0.319 44.914 45.100 0.221 0.000 0.902 111 G HN 0.902 nan 8.290 nan 0.000 0.538 112 G N -1.406 107.479 108.800 0.142 0.000 3.392 112 G HA2 0.377 4.334 3.960 -0.005 0.000 0.185 112 G HA3 0.377 4.334 3.960 -0.005 0.000 0.185 112 G C 0.489 175.314 174.900 -0.124 0.000 1.206 112 G CA 0.106 45.212 45.100 0.010 0.000 0.776 112 G HN 0.502 nan 8.290 nan 0.000 0.697 113 E N 0.717 120.827 120.200 -0.150 0.000 2.338 113 E HA -0.035 4.312 4.350 -0.005 0.000 0.197 113 E C 0.632 177.181 176.600 -0.084 0.000 1.007 113 E CA 0.547 56.855 56.400 -0.153 0.000 0.849 113 E CB 0.105 29.731 29.700 -0.123 0.000 0.774 113 E HN 0.232 nan 8.360 nan 0.000 0.506 114 N N 0.317 118.992 118.700 -0.041 0.000 2.282 114 N HA 0.158 4.895 4.740 -0.005 0.000 0.240 114 N C -0.464 175.049 175.510 0.005 0.000 1.182 114 N CA -0.032 53.005 53.050 -0.021 0.000 0.874 114 N CB 1.023 39.501 38.487 -0.015 0.000 1.126 114 N HN -0.016 nan 8.380 nan 0.000 0.516 115 A N 0.520 123.360 122.820 0.032 0.000 2.466 115 A HA 0.075 4.392 4.320 -0.005 0.000 0.238 115 A C 0.978 178.589 177.584 0.045 0.000 1.074 115 A CA 0.040 52.127 52.037 0.082 0.000 0.774 115 A CB 0.571 19.672 19.000 0.169 0.000 1.015 115 A HN 0.068 nan 8.150 nan 0.000 0.498 116 D N -0.125 120.317 120.400 0.069 0.000 2.144 116 D HA 0.018 4.655 4.640 -0.005 0.000 0.200 116 D C -0.243 175.891 176.300 -0.276 0.000 0.978 116 D CA 1.644 55.611 54.000 -0.055 0.000 0.833 116 D CB -0.087 40.769 40.800 0.093 0.000 0.961 116 D HN 0.455 nan 8.370 nan 0.000 0.470 117 F N -0.691 119.294 119.950 0.058 0.000 2.576 117 F HA 0.385 4.909 4.527 -0.005 0.000 0.313 117 F C -0.141 175.730 175.800 0.119 0.000 1.078 117 F CA -1.094 56.955 58.000 0.082 0.000 0.921 117 F CB 2.018 41.057 39.000 0.066 0.000 1.232 117 F HN -0.456 nan 8.300 nan 0.000 0.459 118 V N 3.222 123.330 119.914 0.323 0.000 2.459 118 V HA 0.621 4.738 4.120 -0.005 0.000 0.295 118 V C -0.766 175.515 176.094 0.312 0.000 1.029 118 V CA -0.778 61.702 62.300 0.300 0.000 0.874 118 V CB 1.845 33.794 31.823 0.209 0.000 0.985 118 V HN 0.515 nan 8.190 nan 0.000 0.438 119 V N 5.372 125.402 119.914 0.193 0.000 2.487 119 V HA 0.484 4.601 4.120 -0.005 0.000 0.298 119 V C -0.382 175.772 176.094 0.100 0.000 1.028 119 V CA -0.600 61.782 62.300 0.137 0.000 0.860 119 V CB 2.163 34.017 31.823 0.052 0.000 0.991 119 V HN 0.596 nan 8.190 nan 0.000 0.427 120 V N 4.234 124.234 119.914 0.144 0.000 2.357 120 V HA 0.829 4.946 4.120 -0.005 0.000 0.284 120 V C 0.624 176.762 176.094 0.074 0.000 1.018 120 V CA -0.085 62.289 62.300 0.123 0.000 0.841 120 V CB 1.364 33.329 31.823 0.236 0.000 0.991 120 V HN 0.974 nan 8.190 nan 0.000 0.437 121 G N 3.195 112.017 108.800 0.038 0.000 2.569 121 G HA2 0.645 4.602 3.960 -0.005 0.000 0.300 121 G HA3 0.645 4.602 3.960 -0.005 0.000 0.300 121 G C -0.918 173.997 174.900 0.024 0.000 1.269 121 G CA -1.042 44.075 45.100 0.028 0.000 0.959 121 G HN 0.581 nan 8.290 nan 0.000 0.478 122 I N 0.563 121.148 120.570 0.025 0.000 2.826 122 I HA 0.178 4.345 4.170 -0.005 0.000 0.295 122 I C -0.674 175.442 176.117 -0.002 0.000 1.213 122 I CA 0.111 61.424 61.300 0.023 0.000 1.436 122 I CB 0.810 38.823 38.000 0.021 0.000 1.348 122 I HN 0.312 nan 8.210 nan 0.000 0.570 123 D N 6.063 126.458 120.400 -0.009 0.000 2.402 123 D HA 0.315 4.952 4.640 -0.005 0.000 0.252 123 D C 0.385 176.667 176.300 -0.029 0.000 1.294 123 D CA -0.516 53.462 54.000 -0.038 0.000 0.948 123 D CB 0.898 41.649 40.800 -0.082 0.000 1.202 123 D HN 0.351 nan 8.370 nan 0.000 0.561 124 R N 0.749 121.237 120.500 -0.019 0.000 2.307 124 R HA 0.177 4.514 4.340 -0.005 0.000 0.199 124 R C 0.949 177.239 176.300 -0.017 0.000 1.000 124 R CA 0.401 56.496 56.100 -0.009 0.000 1.023 124 R CB 0.190 30.488 30.300 -0.003 0.000 0.908 124 R HN 0.127 nan 8.270 nan 0.000 0.473 125 S N 0.091 115.770 115.700 -0.035 0.000 2.561 125 S HA 0.206 4.673 4.470 -0.005 0.000 0.245 125 S C 0.149 174.708 174.600 -0.068 0.000 1.001 125 S CA -0.602 57.574 58.200 -0.040 0.000 1.002 125 S CB -0.183 62.993 63.200 -0.041 0.000 0.805 125 S HN 0.115 nan 8.310 nan 0.000 0.458 126 I N 3.757 124.271 120.570 -0.093 0.000 2.813 126 I HA 0.175 4.342 4.170 -0.005 0.000 0.287 126 I C 0.642 176.674 176.117 -0.141 0.000 1.196 126 I CA 0.903 62.084 61.300 -0.198 0.000 1.421 126 I CB 0.622 38.464 38.000 -0.263 0.000 1.365 126 I HN 0.324 nan 8.210 nan 0.000 0.591 127 T N 3.166 117.600 114.554 -0.199 0.000 2.841 127 T HA 0.251 4.598 4.350 -0.005 0.000 0.296 127 T C 0.520 175.234 174.700 0.023 0.000 1.166 127 T CA -0.428 61.654 62.100 -0.029 0.000 1.007 127 T CB 0.464 69.338 68.868 0.009 0.000 1.253 127 T HN 0.570 nan 8.240 nan 0.000 0.511 128 Y N 0.978 121.331 120.300 0.087 0.000 2.181 128 Y HA -0.078 4.469 4.550 -0.005 0.000 0.288 128 Y C 2.501 178.483 175.900 0.136 0.000 1.146 128 Y CA 2.447 60.664 58.100 0.195 0.000 1.164 128 Y CB -0.078 38.463 38.460 0.135 0.000 0.982 128 Y HN 0.889 nan 8.280 nan 0.000 0.515 129 E N 0.547 120.869 120.200 0.202 0.000 2.110 129 E HA -0.192 4.155 4.350 -0.005 0.000 0.193 129 E C 1.972 178.574 176.600 0.004 0.000 0.988 129 E CA 1.744 58.201 56.400 0.096 0.000 0.804 129 E CB -0.159 29.603 29.700 0.102 0.000 0.745 129 E HN 0.464 nan 8.360 nan 0.000 0.458 130 K N -0.702 119.685 120.400 -0.021 0.000 2.032 130 K HA -0.140 4.177 4.320 -0.005 0.000 0.209 130 K C 1.978 178.582 176.600 0.006 0.000 1.048 130 K CA 1.563 57.849 56.287 -0.002 0.000 0.927 130 K CB -0.357 32.065 32.500 -0.130 0.000 0.712 130 K HN 0.139 nan 8.250 nan 0.000 0.441 131 F N 1.053 120.977 119.950 -0.044 0.000 2.126 131 F HA -0.213 4.311 4.527 -0.005 0.000 0.299 131 F C 2.521 178.203 175.800 -0.197 0.000 1.096 131 F CA 1.261 59.190 58.000 -0.117 0.000 1.255 131 F CB -0.963 37.908 39.000 -0.214 0.000 0.997 131 F HN 0.054 nan 8.300 nan 0.000 0.479 132 A N -0.060 122.698 122.820 -0.104 0.000 1.877 132 A HA -0.145 4.172 4.320 -0.005 0.000 0.216 132 A C 2.417 179.910 177.584 -0.152 0.000 1.186 132 A CA 2.055 53.986 52.037 -0.176 0.000 0.620 132 A CB -1.279 17.618 19.000 -0.171 0.000 0.822 132 A HN 0.175 nan 8.150 nan 0.000 0.443 133 V N -0.018 119.779 119.914 -0.194 0.000 2.407 133 V HA -0.193 3.924 4.120 -0.005 0.000 0.248 133 V C 2.791 178.594 176.094 -0.485 0.000 1.055 133 V CA 1.949 64.006 62.300 -0.404 0.000 1.049 133 V CB -1.469 29.972 31.823 -0.637 0.000 0.662 133 V HN 0.632 nan 8.190 nan 0.000 0.455 134 G N -1.150 107.495 108.800 -0.257 0.000 2.421 134 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.216 134 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.216 134 G C 1.747 176.565 174.900 -0.138 0.000 1.171 134 G CA 1.309 46.388 45.100 -0.035 0.000 0.775 134 G HN 0.535 nan 8.290 nan 0.000 0.543 135 C N 0.292 119.509 119.300 -0.138 0.000 2.429 135 C HA 0.043 4.500 4.460 -0.005 0.000 0.277 135 C C 2.926 177.829 174.990 -0.144 0.000 1.262 135 C CA 0.601 59.523 59.018 -0.159 0.000 1.733 135 C CB -1.109 26.551 27.740 -0.134 0.000 2.010 135 C HN 0.428 nan 8.230 nan 0.000 0.483 136 L N 1.037 122.175 121.223 -0.142 0.000 2.046 136 L HA -0.143 4.194 4.340 -0.005 0.000 0.208 136 L C 2.902 179.699 176.870 -0.121 0.000 1.077 136 L CA 1.576 56.343 54.840 -0.122 0.000 0.747 136 L CB -0.816 41.169 42.059 -0.123 0.000 0.896 136 L HN 0.337 nan 8.230 nan 0.000 0.432 137 A N 0.355 123.085 122.820 -0.149 0.000 1.902 137 A HA -0.189 4.128 4.320 -0.005 0.000 0.217 137 A C 2.220 179.749 177.584 -0.092 0.000 1.181 137 A CA 1.583 53.553 52.037 -0.111 0.000 0.623 137 A CB -0.658 18.285 19.000 -0.095 0.000 0.818 137 A HN 0.348 nan 8.150 nan 0.000 0.443 138 I N -1.051 119.448 120.570 -0.119 0.000 2.226 138 I HA -0.243 3.924 4.170 -0.005 0.000 0.245 138 I C 2.679 178.742 176.117 -0.090 0.000 1.100 138 I CA 1.313 62.541 61.300 -0.120 0.000 1.374 138 I CB -0.273 37.600 38.000 -0.212 0.000 1.057 138 I HN 0.261 nan 8.210 nan 0.000 0.413 139 R N 0.494 120.940 120.500 -0.090 0.000 2.237 139 R HA -0.064 4.273 4.340 -0.005 0.000 0.219 139 R C 1.496 177.762 176.300 -0.056 0.000 1.080 139 R CA 0.699 56.759 56.100 -0.066 0.000 0.995 139 R CB -0.233 30.029 30.300 -0.063 0.000 0.875 139 R HN 0.369 nan 8.270 nan 0.000 0.462 140 N N -0.610 118.052 118.700 -0.062 0.000 2.412 140 N HA 0.008 4.745 4.740 -0.005 0.000 0.184 140 N C 0.848 176.325 175.510 -0.054 0.000 1.101 140 N CA 1.053 54.071 53.050 -0.054 0.000 0.881 140 N CB 1.263 39.717 38.487 -0.055 0.000 0.969 140 N HN 0.421 nan 8.380 nan 0.000 0.459 141 G N -0.946 107.818 108.800 -0.062 0.000 2.205 141 G HA2 -0.126 3.831 3.960 -0.005 0.000 0.180 141 G HA3 -0.126 3.831 3.960 -0.005 0.000 0.180 141 G C 0.141 174.982 174.900 -0.097 0.000 1.004 141 G CA -0.077 44.982 45.100 -0.068 0.000 0.670 141 G HN 0.504 nan 8.290 nan 0.000 0.496 142 A N 0.520 123.283 122.820 -0.095 0.000 2.462 142 A HA 0.678 4.995 4.320 -0.005 0.000 0.243 142 A C 0.801 178.311 177.584 -0.122 0.000 1.076 142 A CA 0.220 52.181 52.037 -0.128 0.000 0.773 142 A CB 0.202 19.170 19.000 -0.054 0.000 1.010 142 A HN 0.502 nan 8.150 nan 0.000 0.493 143 R N 0.457 120.798 120.500 -0.264 0.000 2.543 143 R HA 0.270 4.607 4.340 -0.005 0.000 0.277 143 R C -0.808 175.588 176.300 0.159 0.000 1.074 143 R CA -0.009 56.021 56.100 -0.117 0.000 1.076 143 R CB 0.501 30.623 30.300 -0.296 0.000 0.993 143 R HN 0.592 nan 8.270 nan 0.000 0.459 144 F N 5.099 125.057 119.950 0.015 0.000 2.388 144 F HA 0.476 5.000 4.527 -0.005 0.000 0.358 144 F C -0.791 175.009 175.800 0.000 0.000 1.122 144 F CA -1.631 56.380 58.000 0.018 0.000 1.056 144 F CB 0.431 39.415 39.000 -0.027 0.000 1.155 144 F HN 0.309 nan 8.300 nan 0.000 0.461 145 I N 4.212 124.894 120.570 0.187 0.000 2.608 145 I HA 0.360 4.527 4.170 -0.005 0.000 0.295 145 I C -0.524 175.476 176.117 -0.196 0.000 1.049 145 I CA -0.831 60.403 61.300 -0.109 0.000 1.063 145 I CB 2.253 40.281 38.000 0.047 0.000 1.248 145 I HN 0.510 nan 8.210 nan 0.000 0.424 146 S N 1.826 117.291 115.700 -0.392 0.000 2.500 146 S HA 0.299 4.765 4.470 -0.005 0.000 0.301 146 S C 0.943 175.510 174.600 -0.056 0.000 1.092 146 S CA -0.260 57.801 58.200 -0.232 0.000 1.030 146 S CB 1.415 64.342 63.200 -0.456 0.000 1.031 146 S HN 0.816 nan 8.310 nan 0.000 0.483 147 T N 1.128 115.694 114.554 0.019 0.000 2.833 147 T HA 0.007 4.354 4.350 -0.005 0.000 0.269 147 T C 0.549 175.300 174.700 0.085 0.000 1.054 147 T CA 1.030 63.147 62.100 0.029 0.000 1.135 147 T CB -0.647 68.229 68.868 0.013 0.000 0.869 147 T HN 0.838 nan 8.240 nan 0.000 0.466 148 N N -0.735 118.065 118.700 0.167 0.000 2.710 148 N HA 0.247 4.984 4.740 -0.005 0.000 0.257 148 N C 0.220 175.833 175.510 0.171 0.000 1.140 148 N CA -0.221 52.918 53.050 0.149 0.000 0.953 148 N CB 1.046 39.565 38.487 0.054 0.000 1.664 148 N HN 0.157 nan 8.380 nan 0.000 0.497 149 G N -0.131 108.626 108.800 -0.073 0.000 3.042 149 G HA2 0.067 4.024 3.960 -0.005 0.000 0.212 149 G HA3 0.067 4.024 3.960 -0.005 0.000 0.212 149 G C -0.345 174.452 174.900 -0.171 0.000 1.166 149 G CA -0.183 44.715 45.100 -0.335 0.000 0.767 149 G HN 0.689 nan 8.290 nan 0.000 0.546 150 D N 0.628 120.981 120.400 -0.079 0.000 2.531 150 D HA 0.033 4.670 4.640 -0.005 0.000 0.239 150 D C 1.922 178.210 176.300 -0.020 0.000 1.144 150 D CA 0.169 54.139 54.000 -0.050 0.000 0.869 150 D CB 1.088 41.875 40.800 -0.022 0.000 1.160 150 D HN 0.333 nan 8.370 nan 0.000 0.484 151 I N -0.253 120.301 120.570 -0.025 0.000 2.617 151 I HA 0.217 4.384 4.170 -0.005 0.000 0.256 151 I C 0.704 176.829 176.117 0.013 0.000 1.167 151 I CA 0.314 61.612 61.300 -0.003 0.000 1.469 151 I CB 0.155 38.149 38.000 -0.010 0.000 1.098 151 I HN 0.267 nan 8.210 nan 0.000 0.436 152 A N 1.031 123.856 122.820 0.008 0.000 2.594 152 A HA 0.803 5.120 4.320 -0.005 0.000 0.291 152 A C -1.123 176.468 177.584 0.011 0.000 1.105 152 A CA -0.578 51.468 52.037 0.014 0.000 0.694 152 A CB 1.354 20.361 19.000 0.011 0.000 1.291 152 A HN 0.214 nan 8.150 nan 0.000 0.410 153 I N 1.615 122.194 120.570 0.014 0.000 2.382 153 I HA 0.361 4.528 4.170 -0.005 0.000 0.286 153 I C -2.534 173.589 176.117 0.011 0.000 1.002 153 I CA -2.103 59.205 61.300 0.012 0.000 1.135 153 I CB 2.317 40.325 38.000 0.014 0.000 1.288 153 I HN 0.296 nan 8.210 nan 0.000 0.448 154 P HA 0.180 nan 4.420 nan 0.000 0.276 154 P C -0.434 176.871 177.300 0.008 0.000 1.243 154 P CA -0.035 63.070 63.100 0.008 0.000 0.768 154 P CB 0.848 32.552 31.700 0.007 0.000 0.856 155 T N -1.423 113.136 114.554 0.009 0.000 2.804 155 T HA 0.331 4.678 4.350 -0.005 0.000 0.290 155 T C 0.861 175.566 174.700 0.008 0.000 1.099 155 T CA -0.682 61.423 62.100 0.008 0.000 1.011 155 T CB 1.156 70.030 68.868 0.009 0.000 1.291 155 T HN 0.201 nan 8.240 nan 0.000 0.523 156 E N -0.348 119.857 120.200 0.008 0.000 2.338 156 E HA -0.030 4.316 4.350 -0.005 0.000 0.197 156 E C 2.121 178.726 176.600 0.008 0.000 1.007 156 E CA 0.532 56.937 56.400 0.008 0.000 0.849 156 E CB -0.013 29.692 29.700 0.008 0.000 0.774 156 E HN 0.426 nan 8.360 nan 0.000 0.506 157 R N -0.184 120.321 120.500 0.009 0.000 2.153 157 R HA 0.055 4.392 4.340 -0.005 0.000 0.218 157 R C 0.958 177.264 176.300 0.010 0.000 1.072 157 R CA 0.659 56.765 56.100 0.009 0.000 0.990 157 R CB 0.378 30.685 30.300 0.011 0.000 0.889 157 R HN 0.160 nan 8.270 nan 0.000 0.452 158 G N 0.016 108.822 108.800 0.010 0.000 2.280 158 G HA2 -0.101 3.856 3.960 -0.005 0.000 0.277 158 G HA3 -0.101 3.856 3.960 -0.005 0.000 0.277 158 G C -1.471 173.435 174.900 0.011 0.000 1.288 158 G CA -1.037 44.069 45.100 0.010 0.000 1.075 158 G HN 0.021 nan 8.290 nan 0.000 0.480 159 L N 1.519 122.749 121.223 0.011 0.000 2.259 159 L HA 0.496 4.833 4.340 -0.005 0.000 0.288 159 L C 0.570 177.450 176.870 0.016 0.000 1.051 159 L CA -0.478 54.369 54.840 0.012 0.000 0.824 159 L CB 0.589 42.654 42.059 0.011 0.000 1.206 159 L HN 0.366 nan 8.230 nan 0.000 0.429 160 L N 4.548 125.782 121.223 0.018 0.000 2.439 160 L HA 0.462 4.799 4.340 -0.005 0.000 0.259 160 L C -2.067 174.820 176.870 0.029 0.000 1.129 160 L CA -2.140 52.714 54.840 0.023 0.000 0.803 160 L CB 0.412 42.485 42.059 0.022 0.000 1.161 160 L HN 0.298 nan 8.230 nan 0.000 0.462 161 P HA 0.060 nan 4.420 nan 0.000 0.267 161 P C -0.251 177.078 177.300 0.048 0.000 1.205 161 P CA 0.062 63.191 63.100 0.048 0.000 0.765 161 P CB 0.613 32.352 31.700 0.065 0.000 0.828 162 G N 1.896 110.724 108.800 0.047 0.000 2.511 162 G HA2 0.077 4.034 3.960 -0.005 0.000 0.316 162 G HA3 0.077 4.034 3.960 -0.005 0.000 0.316 162 G C 0.921 175.861 174.900 0.068 0.000 1.210 162 G CA -0.483 44.644 45.100 0.045 0.000 0.969 162 G HN 0.360 nan 8.290 nan 0.000 0.492 163 N N -0.480 118.262 118.700 0.070 0.000 2.223 163 N HA -0.075 4.662 4.740 -0.005 0.000 0.185 163 N C 2.322 177.920 175.510 0.147 0.000 1.016 163 N CA 2.058 55.170 53.050 0.104 0.000 0.863 163 N CB -0.276 38.269 38.487 0.096 0.000 0.983 163 N HN 0.490 nan 8.380 nan 0.000 0.429 164 G N -0.692 108.180 108.800 0.120 0.000 2.442 164 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.219 164 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.219 164 G C 1.642 176.630 174.900 0.146 0.000 1.141 164 G CA 1.368 46.556 45.100 0.146 0.000 0.763 164 G HN 0.523 nan 8.290 nan 0.000 0.554 165 S N 0.490 116.254 115.700 0.106 0.000 2.368 165 S HA 0.036 4.503 4.470 -0.005 0.000 0.224 165 S C 2.359 177.037 174.600 0.130 0.000 1.029 165 S CA 1.046 59.305 58.200 0.098 0.000 0.988 165 S CB -0.395 62.849 63.200 0.073 0.000 0.838 165 S HN 0.289 nan 8.310 nan 0.000 0.462 166 L N 1.133 122.461 121.223 0.174 0.000 2.093 166 L HA -0.054 4.283 4.340 -0.005 0.000 0.208 166 L C 2.994 180.043 176.870 0.298 0.000 1.085 166 L CA 1.481 56.483 54.840 0.270 0.000 0.755 166 L CB -1.360 40.870 42.059 0.284 0.000 0.904 166 L HN 0.346 nan 8.230 nan 0.000 0.435 167 T N -0.438 114.276 114.554 0.267 0.000 2.737 167 T HA -0.207 4.140 4.350 -0.005 0.000 0.269 167 T C 2.068 176.943 174.700 0.292 0.000 1.040 167 T CA 1.792 64.077 62.100 0.308 0.000 1.142 167 T CB -0.273 68.756 68.868 0.268 0.000 0.861 167 T HN 0.554 nan 8.240 nan 0.000 0.456 168 S N 0.990 116.809 115.700 0.198 0.000 2.474 168 S HA -0.052 4.415 4.470 -0.005 0.000 0.235 168 S C 2.060 176.687 174.600 0.045 0.000 0.997 168 S CA 0.579 58.863 58.200 0.140 0.000 0.949 168 S CB -0.717 62.544 63.200 0.102 0.000 0.766 168 S HN 0.313 nan 8.310 nan 0.000 0.517 169 V N 1.371 121.254 119.914 -0.053 0.000 2.287 169 V HA -0.135 3.982 4.120 -0.005 0.000 0.248 169 V C 2.498 178.500 176.094 -0.153 0.000 1.053 169 V CA 1.722 63.863 62.300 -0.265 0.000 1.027 169 V CB -0.789 30.517 31.823 -0.862 0.000 0.646 169 V HN 0.406 nan 8.190 nan 0.000 0.447 170 L N -0.264 120.935 121.223 -0.040 0.000 2.056 170 L HA -0.109 4.228 4.340 -0.005 0.000 0.207 170 L C 2.612 179.452 176.870 -0.050 0.000 1.078 170 L CA 2.192 56.955 54.840 -0.129 0.000 0.749 170 L CB -1.361 40.481 42.059 -0.362 0.000 0.901 170 L HN 0.329 nan 8.230 nan 0.000 0.433 171 T N -1.077 113.599 114.554 0.203 0.000 2.684 171 T HA -0.184 4.163 4.350 -0.005 0.000 0.267 171 T C 2.009 176.766 174.700 0.094 0.000 1.036 171 T CA 1.716 63.967 62.100 0.252 0.000 1.148 171 T CB -0.384 68.633 68.868 0.249 0.000 0.863 171 T HN 0.090 nan 8.240 nan 0.000 0.436 172 V N 0.896 120.836 119.914 0.044 0.000 2.323 172 V HA -0.114 4.003 4.120 -0.005 0.000 0.244 172 V C 2.720 178.804 176.094 -0.017 0.000 1.041 172 V CA 1.824 64.130 62.300 0.010 0.000 1.025 172 V CB -0.712 31.106 31.823 -0.008 0.000 0.656 172 V HN 0.470 nan 8.190 nan 0.000 0.451 173 S N 0.123 115.792 115.700 -0.051 0.000 2.402 173 S HA -0.178 4.289 4.470 -0.005 0.000 0.229 173 S C 2.091 176.658 174.600 -0.054 0.000 1.021 173 S CA 2.195 60.358 58.200 -0.063 0.000 0.974 173 S CB -0.260 62.879 63.200 -0.102 0.000 0.800 173 S HN 0.841 nan 8.310 nan 0.000 0.484 174 T N -3.313 111.205 114.554 -0.060 0.000 3.037 174 T HA 0.395 4.742 4.350 -0.005 0.000 0.252 174 T C 1.579 176.269 174.700 -0.016 0.000 1.073 174 T CA 1.054 63.120 62.100 -0.056 0.000 1.091 174 T CB -0.033 68.771 68.868 -0.106 0.000 0.935 174 T HN 0.826 nan 8.240 nan 0.000 0.488 175 G N 0.864 109.670 108.800 0.011 0.000 2.162 175 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.260 175 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.260 175 G C 0.025 174.959 174.900 0.056 0.000 0.976 175 G CA 0.101 45.219 45.100 0.031 0.000 0.655 175 G HN 0.765 nan 8.290 nan 0.000 0.533 176 V N 1.894 121.860 119.914 0.087 0.000 2.394 176 V HA 0.447 4.564 4.120 -0.005 0.000 0.282 176 V C 0.352 176.592 176.094 0.243 0.000 1.031 176 V CA -0.886 61.501 62.300 0.144 0.000 0.881 176 V CB 1.763 33.672 31.823 0.144 0.000 0.982 176 V HN 0.320 nan 8.190 nan 0.000 0.451 177 Q N 6.224 126.103 119.800 0.132 0.000 2.286 177 Q HA 0.345 4.682 4.340 -0.005 0.000 0.257 177 Q C -2.244 173.682 176.000 -0.124 0.000 0.941 177 Q CA -1.551 54.276 55.803 0.040 0.000 0.912 177 Q CB 1.622 30.375 28.738 0.025 0.000 1.192 177 Q HN 0.504 nan 8.270 nan 0.000 0.410 178 P HA 0.169 nan 4.420 nan 0.000 0.276 178 P C -0.462 176.432 177.300 -0.677 0.000 1.244 178 P CA -0.469 61.985 63.100 -1.076 0.000 0.801 178 P CB 0.919 31.410 31.700 -2.015 0.000 1.006 179 V N 2.886 122.493 119.914 -0.511 0.000 2.408 179 V HA 0.136 4.253 4.120 -0.005 0.000 0.267 179 V C 0.322 176.152 176.094 -0.439 0.000 1.047 179 V CA 0.007 62.112 62.300 -0.324 0.000 0.937 179 V CB -0.892 30.822 31.823 -0.182 0.000 0.999 179 V HN 0.344 nan 8.190 nan 0.000 0.472 180 F N 4.954 124.800 119.950 -0.173 0.000 2.396 180 F HA 0.383 4.907 4.527 -0.005 0.000 0.343 180 F C 1.218 176.935 175.800 -0.139 0.000 1.104 180 F CA -0.454 57.457 58.000 -0.148 0.000 1.161 180 F CB 1.101 40.033 39.000 -0.114 0.000 1.146 180 F HN 0.308 nan 8.300 nan 0.000 0.522 181 I N 1.458 122.059 120.570 0.052 0.000 2.810 181 I HA 0.097 4.263 4.170 -0.005 0.000 0.262 181 I C 1.585 177.718 176.117 0.027 0.000 1.131 181 I CA 0.616 61.902 61.300 -0.022 0.000 1.453 181 I CB -1.112 36.853 38.000 -0.059 0.000 1.161 181 I HN 0.584 nan 8.210 nan 0.000 0.444 182 G N 1.095 109.926 108.800 0.052 0.000 2.580 182 G HA2 0.179 4.136 3.960 -0.005 0.000 0.278 182 G HA3 0.179 4.136 3.960 -0.005 0.000 0.278 182 G C -0.109 174.796 174.900 0.007 0.000 1.212 182 G CA -0.468 44.651 45.100 0.032 0.000 0.939 182 G HN 0.180 nan 8.290 nan 0.000 0.513 183 K N 0.973 121.370 120.400 -0.005 0.000 2.550 183 K HA 0.023 4.340 4.320 -0.005 0.000 0.280 183 K C -1.626 174.932 176.600 -0.070 0.000 0.987 183 K CA -0.432 55.834 56.287 -0.036 0.000 1.048 183 K CB 0.872 33.352 32.500 -0.034 0.000 0.879 183 K HN 0.267 nan 8.250 nan 0.000 0.491 184 P HA 0.019 nan 4.420 nan 0.000 0.257 184 P C -0.659 176.601 177.300 -0.068 0.000 1.325 184 P CA 0.300 63.347 63.100 -0.089 0.000 0.850 184 P CB 0.417 32.051 31.700 -0.109 0.000 1.324 185 E N 0.506 120.679 120.200 -0.044 0.000 2.392 185 E HA 0.055 4.402 4.350 -0.005 0.000 0.259 185 E C 1.349 177.942 176.600 -0.013 0.000 1.108 185 E CA 0.141 56.530 56.400 -0.018 0.000 0.916 185 E CB 0.600 30.309 29.700 0.014 0.000 0.989 185 E HN 0.110 nan 8.360 nan 0.000 0.432 186 S N 0.636 116.331 115.700 -0.008 0.000 2.461 186 S HA -0.030 4.437 4.470 -0.005 0.000 0.228 186 S C 1.869 176.477 174.600 0.013 0.000 1.005 186 S CA 0.131 58.329 58.200 -0.005 0.000 0.942 186 S CB -0.267 62.929 63.200 -0.006 0.000 0.776 186 S HN 0.502 nan 8.310 nan 0.000 0.514 187 I N 1.706 122.286 120.570 0.016 0.000 2.163 187 I HA -0.179 3.988 4.170 -0.005 0.000 0.243 187 I C 2.504 178.664 176.117 0.071 0.000 1.085 187 I CA 1.646 62.965 61.300 0.031 0.000 1.347 187 I CB -0.420 37.567 38.000 -0.022 0.000 1.044 187 I HN 0.331 nan 8.210 nan 0.000 0.408 188 I N 0.436 121.053 120.570 0.079 0.000 2.264 188 I HA -0.323 3.844 4.170 -0.005 0.000 0.248 188 I C 2.536 178.747 176.117 0.155 0.000 1.111 188 I CA 1.451 62.850 61.300 0.165 0.000 1.382 188 I CB 0.066 38.146 38.000 0.135 0.000 1.060 188 I HN 0.195 nan 8.210 nan 0.000 0.418 189 M N 0.211 119.847 119.600 0.060 0.000 2.132 189 M HA -0.191 4.286 4.480 -0.005 0.000 0.263 189 M C 2.062 178.344 176.300 -0.030 0.000 1.065 189 M CA 1.762 57.064 55.300 0.003 0.000 1.122 189 M CB -1.258 31.333 32.600 -0.016 0.000 1.365 189 M HN 0.284 nan 8.290 nan 0.000 0.411 190 E N -0.161 120.038 120.200 -0.002 0.000 2.077 190 E HA -0.198 4.149 4.350 -0.005 0.000 0.193 190 E C 2.167 178.752 176.600 -0.025 0.000 0.989 190 E CA 0.892 57.287 56.400 -0.009 0.000 0.800 190 E CB -0.090 29.623 29.700 0.021 0.000 0.746 190 E HN 0.463 nan 8.360 nan 0.000 0.452 191 Q N 0.165 119.981 119.800 0.026 0.000 2.119 191 Q HA -0.078 4.259 4.340 -0.005 0.000 0.201 191 Q C 2.237 178.042 176.000 -0.325 0.000 0.972 191 Q CA 1.283 57.114 55.803 0.046 0.000 0.847 191 Q CB -0.312 28.618 28.738 0.321 0.000 0.903 191 Q HN 0.275 nan 8.270 nan 0.000 0.433 192 A N 0.789 123.263 122.820 -0.577 0.000 1.902 192 A HA -0.154 4.163 4.320 -0.005 0.000 0.217 192 A C 2.176 179.443 177.584 -0.527 0.000 1.181 192 A CA 1.462 52.859 52.037 -1.067 0.000 0.623 192 A CB -0.507 18.146 19.000 -0.577 0.000 0.818 192 A HN 0.297 nan 8.150 nan 0.000 0.443 193 M N -1.240 118.195 119.600 -0.275 0.000 2.213 193 M HA -0.138 4.339 4.480 -0.005 0.000 0.263 193 M C 2.314 178.531 176.300 -0.139 0.000 1.062 193 M CA 1.208 56.411 55.300 -0.161 0.000 1.105 193 M CB -0.269 32.276 32.600 -0.092 0.000 1.385 193 M HN 0.380 nan 8.290 nan 0.000 0.417 194 R N -0.536 119.879 120.500 -0.142 0.000 2.081 194 R HA -0.113 4.224 4.340 -0.005 0.000 0.235 194 R C 2.084 178.323 176.300 -0.100 0.000 1.131 194 R CA 1.266 57.312 56.100 -0.091 0.000 0.960 194 R CB -0.480 29.789 30.300 -0.051 0.000 0.856 194 R HN 0.249 nan 8.270 nan 0.000 0.436 195 V N 0.878 120.687 119.914 -0.175 0.000 2.407 195 V HA -0.169 3.948 4.120 -0.005 0.000 0.245 195 V C 2.060 178.084 176.094 -0.117 0.000 1.041 195 V CA 1.170 63.390 62.300 -0.134 0.000 1.040 195 V CB -0.328 31.387 31.823 -0.179 0.000 0.671 195 V HN 0.210 nan 8.190 nan 0.000 0.455 196 L N 1.319 122.450 121.223 -0.153 0.000 2.141 196 L HA 0.180 4.517 4.340 -0.005 0.000 0.209 196 L C 1.684 178.514 176.870 -0.067 0.000 1.094 196 L CA 1.983 56.759 54.840 -0.106 0.000 0.763 196 L CB -0.720 41.275 42.059 -0.107 0.000 0.908 196 L HN 0.506 nan 8.230 nan 0.000 0.437 197 G N -1.077 107.685 108.800 -0.063 0.000 2.132 197 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.234 197 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.234 197 G C 0.376 175.262 174.900 -0.023 0.000 0.989 197 G CA 0.530 45.607 45.100 -0.038 0.000 0.676 197 G HN 0.716 nan 8.290 nan 0.000 0.522 198 T N -1.902 112.638 114.554 -0.023 0.000 2.950 198 T HA 0.663 5.010 4.350 -0.005 0.000 0.288 198 T C -0.490 174.206 174.700 -0.006 0.000 1.035 198 T CA -0.606 61.492 62.100 -0.002 0.000 1.028 198 T CB 2.554 71.433 68.868 0.019 0.000 1.109 198 T HN -0.027 nan 8.240 nan 0.000 0.514 199 D N 0.498 120.902 120.400 0.007 0.000 2.358 199 D HA 0.150 4.787 4.640 -0.005 0.000 0.244 199 D C 1.579 177.886 176.300 0.010 0.000 1.163 199 D CA -0.758 53.245 54.000 0.005 0.000 0.945 199 D CB 1.397 42.202 40.800 0.008 0.000 1.152 199 D HN 0.359 nan 8.370 nan 0.000 0.451 200 V N 1.720 121.637 119.914 0.005 0.000 2.380 200 V HA -0.256 3.861 4.120 -0.005 0.000 0.251 200 V C 1.876 177.989 176.094 0.032 0.000 1.063 200 V CA 2.901 65.206 62.300 0.009 0.000 1.055 200 V CB -0.474 31.350 31.823 0.002 0.000 0.657 200 V HN 0.660 nan 8.190 nan 0.000 0.455 201 S N 0.330 116.048 115.700 0.030 0.000 2.522 201 S HA -0.067 4.400 4.470 -0.005 0.000 0.227 201 S C 1.418 176.054 174.600 0.060 0.000 0.986 201 S CA 0.883 59.105 58.200 0.037 0.000 0.929 201 S CB -0.286 62.919 63.200 0.009 0.000 0.769 201 S HN 0.952 nan 8.310 nan 0.000 0.529 202 E N -0.178 120.071 120.200 0.082 0.000 2.676 202 E HA 0.189 4.536 4.350 -0.005 0.000 0.222 202 E C -0.639 176.096 176.600 0.225 0.000 0.968 202 E CA -0.353 56.119 56.400 0.120 0.000 1.090 202 E CB 0.378 30.116 29.700 0.063 0.000 1.066 202 E HN 0.240 nan 8.360 nan 0.000 0.496 203 T N 1.806 116.458 114.554 0.163 0.000 2.824 203 T HA 0.465 4.812 4.350 -0.005 0.000 0.280 203 T C -0.971 173.675 174.700 -0.090 0.000 0.995 203 T CA -0.603 61.523 62.100 0.044 0.000 1.009 203 T CB 1.875 70.736 68.868 -0.012 0.000 0.955 203 T HN 0.091 nan 8.240 nan 0.000 0.452 204 L N 3.760 124.742 121.223 -0.402 0.000 2.313 204 L HA 0.734 5.071 4.340 -0.005 0.000 0.283 204 L C -0.658 175.952 176.870 -0.434 0.000 1.013 204 L CA -0.904 53.533 54.840 -0.671 0.000 0.816 204 L CB 1.531 42.773 42.059 -1.361 0.000 1.236 204 L HN 0.655 nan 8.230 nan 0.000 0.419 205 M N 6.003 125.420 119.600 -0.306 0.000 2.113 205 M HA 0.510 4.987 4.480 -0.005 0.000 0.352 205 M C -1.535 174.627 176.300 -0.231 0.000 1.170 205 M CA -0.163 55.015 55.300 -0.204 0.000 1.053 205 M CB 0.969 33.480 32.600 -0.147 0.000 1.601 205 M HN 0.283 nan 8.290 nan 0.000 0.459 206 V N 5.747 125.555 119.914 -0.177 0.000 2.384 206 V HA 0.956 5.073 4.120 -0.005 0.000 0.287 206 V C 0.464 176.463 176.094 -0.159 0.000 1.020 206 V CA -0.264 61.910 62.300 -0.210 0.000 0.850 206 V CB 0.654 32.374 31.823 -0.172 0.000 0.987 206 V HN 1.004 nan 8.190 nan 0.000 0.436 207 G N 3.051 111.739 108.800 -0.187 0.000 2.687 207 G HA2 0.630 4.587 3.960 -0.005 0.000 0.291 207 G HA3 0.630 4.587 3.960 -0.005 0.000 0.291 207 G C -0.921 173.883 174.900 -0.161 0.000 1.420 207 G CA -0.096 44.922 45.100 -0.137 0.000 0.796 207 G HN 0.645 nan 8.290 nan 0.000 0.485 208 D N -1.859 118.473 120.400 -0.113 0.000 2.539 208 D HA 0.118 4.755 4.640 -0.005 0.000 0.232 208 D C 0.071 176.343 176.300 -0.047 0.000 1.256 208 D CA -0.293 53.641 54.000 -0.109 0.000 0.810 208 D CB 0.275 41.008 40.800 -0.113 0.000 1.090 208 D HN 0.293 nan 8.370 nan 0.000 0.519 209 N N 0.052 118.733 118.700 -0.031 0.000 2.410 209 N HA 0.068 4.804 4.740 -0.005 0.000 0.287 209 N C -0.635 174.890 175.510 0.025 0.000 1.044 209 N CA -0.439 52.619 53.050 0.013 0.000 0.881 209 N CB 1.384 39.874 38.487 0.005 0.000 1.405 209 N HN -0.074 nan 8.380 nan 0.000 0.490 210 Y N 4.257 124.534 120.300 -0.038 0.000 2.133 210 Y HA -0.040 4.507 4.550 -0.005 0.000 0.287 210 Y C 2.197 178.074 175.900 -0.037 0.000 1.134 210 Y CA 2.404 60.481 58.100 -0.039 0.000 1.133 210 Y CB -0.058 38.389 38.460 -0.022 0.000 0.987 210 Y HN 0.724 nan 8.280 nan 0.000 0.502 211 A N -0.763 122.118 122.820 0.103 0.000 2.024 211 A HA -0.174 4.143 4.320 -0.005 0.000 0.220 211 A C 2.127 179.655 177.584 -0.095 0.000 1.164 211 A CA 2.563 54.612 52.037 0.020 0.000 0.643 211 A CB -1.178 17.860 19.000 0.064 0.000 0.806 211 A HN 0.643 nan 8.150 nan 0.000 0.451 212 T N -3.835 110.665 114.554 -0.090 0.000 3.156 212 T HA 0.045 4.392 4.350 -0.005 0.000 0.236 212 T C 1.360 175.991 174.700 -0.116 0.000 0.978 212 T CA 0.777 62.821 62.100 -0.093 0.000 1.240 212 T CB -0.409 68.426 68.868 -0.055 0.000 0.951 212 T HN 0.191 nan 8.240 nan 0.000 0.420 213 D N 1.993 122.331 120.400 -0.104 0.000 2.077 213 D HA 0.015 4.652 4.640 -0.005 0.000 0.196 213 D C 2.214 178.417 176.300 -0.162 0.000 0.986 213 D CA 0.809 54.746 54.000 -0.104 0.000 0.829 213 D CB -0.298 40.453 40.800 -0.083 0.000 0.983 213 D HN 0.264 nan 8.370 nan 0.000 0.453 214 I N 0.716 121.146 120.570 -0.233 0.000 2.252 214 I HA -0.146 4.021 4.170 -0.005 0.000 0.245 214 I C 2.257 178.149 176.117 -0.375 0.000 1.102 214 I CA 0.837 61.952 61.300 -0.308 0.000 1.385 214 I CB -0.809 36.974 38.000 -0.363 0.000 1.064 214 I HN 0.044 nan 8.210 nan 0.000 0.414 215 M N 0.663 119.979 119.600 -0.473 0.000 2.159 215 M HA -0.125 4.352 4.480 -0.005 0.000 0.263 215 M C 2.489 178.670 176.300 -0.198 0.000 1.063 215 M CA 1.632 56.716 55.300 -0.360 0.000 1.110 215 M CB -1.330 31.076 32.600 -0.323 0.000 1.374 215 M HN 0.257 nan 8.290 nan 0.000 0.411 216 A N 0.130 122.853 122.820 -0.161 0.000 1.902 216 A HA -0.040 4.277 4.320 -0.005 0.000 0.217 216 A C 2.431 179.960 177.584 -0.093 0.000 1.181 216 A CA 2.044 54.020 52.037 -0.101 0.000 0.623 216 A CB -1.430 17.527 19.000 -0.071 0.000 0.818 216 A HN 0.499 nan 8.150 nan 0.000 0.443 217 G N -0.041 108.690 108.800 -0.114 0.000 2.421 217 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.216 217 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.216 217 G C 1.546 176.391 174.900 -0.092 0.000 1.171 217 G CA 1.091 46.129 45.100 -0.102 0.000 0.775 217 G HN 0.464 nan 8.290 nan 0.000 0.543 218 I N 1.107 121.608 120.570 -0.115 0.000 2.163 218 I HA -0.222 3.945 4.170 -0.005 0.000 0.243 218 I C 2.497 178.576 176.117 -0.064 0.000 1.085 218 I CA 1.041 62.288 61.300 -0.089 0.000 1.347 218 I CB -0.222 37.713 38.000 -0.109 0.000 1.044 218 I HN 0.095 nan 8.210 nan 0.000 0.408 219 N N 0.968 119.626 118.700 -0.070 0.000 2.223 219 N HA -0.108 4.629 4.740 -0.005 0.000 0.185 219 N C 1.703 177.194 175.510 -0.032 0.000 1.016 219 N CA 1.505 54.527 53.050 -0.046 0.000 0.863 219 N CB -0.264 38.194 38.487 -0.048 0.000 0.983 219 N HN 0.361 nan 8.380 nan 0.000 0.429 220 A N -0.168 122.630 122.820 -0.037 0.000 2.208 220 A HA 0.350 4.667 4.320 -0.005 0.000 0.209 220 A C 1.525 179.095 177.584 -0.022 0.000 1.161 220 A CA 0.965 52.986 52.037 -0.026 0.000 0.782 220 A CB -0.321 18.661 19.000 -0.029 0.000 0.816 220 A HN 0.324 nan 8.150 nan 0.000 0.477 221 G N -0.977 107.808 108.800 -0.026 0.000 2.143 221 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.249 221 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.249 221 G C 0.231 175.123 174.900 -0.014 0.000 0.981 221 G CA 0.509 45.598 45.100 -0.018 0.000 0.665 221 G HN 1.180 nan 8.290 nan 0.000 0.528 222 M N 0.038 119.623 119.600 -0.026 0.000 2.528 222 M HA 0.733 5.210 4.480 -0.005 0.000 0.318 222 M C -0.575 175.707 176.300 -0.031 0.000 1.195 222 M CA -0.765 54.523 55.300 -0.019 0.000 1.000 222 M CB 1.037 33.615 32.600 -0.037 0.000 1.615 222 M HN -0.086 nan 8.290 nan 0.000 0.469 223 D N 2.499 122.902 120.400 0.004 0.000 2.382 223 D HA 0.320 4.957 4.640 -0.005 0.000 0.240 223 D C -0.257 175.966 176.300 -0.129 0.000 1.146 223 D CA 0.590 54.579 54.000 -0.018 0.000 0.897 223 D CB 1.155 42.044 40.800 0.147 0.000 1.197 223 D HN 0.753 nan 8.370 nan 0.000 0.432 224 T N -1.423 113.042 114.554 -0.148 0.000 2.907 224 T HA 0.612 4.959 4.350 -0.005 0.000 0.292 224 T C -0.838 173.743 174.700 -0.198 0.000 1.043 224 T CA -1.049 60.939 62.100 -0.187 0.000 1.003 224 T CB 1.424 70.200 68.868 -0.154 0.000 1.084 224 T HN 0.168 nan 8.240 nan 0.000 0.483 225 L N 2.474 123.533 121.223 -0.273 0.000 2.372 225 L HA 0.715 5.052 4.340 -0.005 0.000 0.273 225 L C -1.465 175.227 176.870 -0.296 0.000 0.989 225 L CA -1.072 53.567 54.840 -0.334 0.000 0.841 225 L CB 1.283 42.958 42.059 -0.640 0.000 1.225 225 L HN 0.796 nan 8.230 nan 0.000 0.414 226 L N 6.261 127.333 121.223 -0.251 0.000 2.275 226 L HA 0.607 4.944 4.340 -0.005 0.000 0.288 226 L C -0.888 175.738 176.870 -0.406 0.000 1.046 226 L CA -0.088 54.578 54.840 -0.290 0.000 0.805 226 L CB 1.577 43.486 42.059 -0.250 0.000 1.193 226 L HN 0.433 nan 8.230 nan 0.000 0.426 227 V N 5.314 125.013 119.914 -0.358 0.000 2.350 227 V HA 0.260 4.377 4.120 -0.005 0.000 0.276 227 V C -0.360 175.569 176.094 -0.275 0.000 1.028 227 V CA -0.511 61.600 62.300 -0.314 0.000 0.860 227 V CB 0.652 32.308 31.823 -0.279 0.000 0.990 227 V HN 0.704 nan 8.190 nan 0.000 0.453 228 H N 2.824 121.859 119.070 -0.058 0.000 2.969 228 H HA 0.178 4.731 4.556 -0.005 0.000 0.269 228 H C 1.452 176.751 175.328 -0.049 0.000 1.223 228 H CA 0.181 56.203 56.048 -0.043 0.000 1.400 228 H CB 0.875 30.622 29.762 -0.025 0.000 1.500 228 H HN 0.828 nan 8.280 nan 0.000 0.486 229 T N 0.580 115.156 114.554 0.037 0.000 2.985 229 T HA 0.166 4.513 4.350 -0.005 0.000 0.266 229 T C 1.334 176.039 174.700 0.008 0.000 1.076 229 T CA 0.209 62.304 62.100 -0.010 0.000 1.135 229 T CB -0.024 68.817 68.868 -0.045 0.000 0.890 229 T HN 0.824 nan 8.240 nan 0.000 0.480 238 T N 1.623 116.118 114.554 -0.099 0.000 2.854 238 T HA -0.050 4.297 4.350 -0.005 0.000 0.336 238 T C 0.822 175.492 174.700 -0.050 0.000 1.095 238 T CA 1.092 63.156 62.100 -0.060 0.000 1.118 238 T CB 0.560 69.403 68.868 -0.043 0.000 1.025 238 T HN 0.739 nan 8.240 nan 0.000 0.549 239 D N 0.340 120.720 120.400 -0.033 0.000 2.178 239 D HA -0.084 4.553 4.640 -0.005 0.000 0.201 239 D C 1.225 177.516 176.300 -0.014 0.000 0.980 239 D CA 0.835 54.821 54.000 -0.023 0.000 0.842 239 D CB 0.134 40.924 40.800 -0.017 0.000 0.948 239 D HN 0.420 nan 8.370 nan 0.000 0.472 240 D N -0.470 119.923 120.400 -0.011 0.000 2.363 240 D HA 0.034 4.671 4.640 -0.005 0.000 0.226 240 D C -0.052 176.254 176.300 0.010 0.000 1.020 240 D CA 0.288 54.288 54.000 0.000 0.000 0.892 240 D CB 0.035 40.837 40.800 0.002 0.000 0.900 240 D HN 0.312 nan 8.370 nan 0.000 0.531 241 M N 0.864 120.463 119.600 -0.002 0.000 2.108 241 M HA 0.106 4.583 4.480 -0.005 0.000 0.354 241 M C 0.256 176.578 176.300 0.037 0.000 1.229 241 M CA -0.280 55.029 55.300 0.016 0.000 1.081 241 M CB 1.686 34.245 32.600 -0.069 0.000 1.606 241 M HN -0.221 nan 8.290 nan 0.000 0.467 242 E N 4.121 124.385 120.200 0.108 0.000 2.366 242 E HA 0.046 4.393 4.350 -0.005 0.000 0.266 242 E C -0.570 176.124 176.600 0.157 0.000 1.015 242 E CA -0.313 56.147 56.400 0.101 0.000 0.906 242 E CB 0.712 30.462 29.700 0.084 0.000 0.979 242 E HN 0.311 nan 8.360 nan 0.000 0.443 243 K N 4.677 125.125 120.400 0.080 0.000 2.258 243 K HA 0.236 4.553 4.320 -0.005 0.000 0.264 243 K C -2.267 174.388 176.600 0.092 0.000 1.007 243 K CA -1.886 54.449 56.287 0.080 0.000 0.941 243 K CB -0.037 32.477 32.500 0.023 0.000 0.966 243 K HN 0.432 nan 8.250 nan 0.000 0.480 244 P HA 0.047 nan 4.420 nan 0.000 0.267 244 P C 0.478 177.734 177.300 -0.073 0.000 1.200 244 P CA 0.068 63.176 63.100 0.013 0.000 0.772 244 P CB 0.345 32.051 31.700 0.010 0.000 0.855 245 T N 0.164 114.618 114.554 -0.167 0.000 2.720 245 T HA -0.106 4.241 4.350 -0.005 0.000 0.268 245 T C 0.604 174.993 174.700 -0.520 0.000 1.037 245 T CA 1.541 63.422 62.100 -0.365 0.000 1.144 245 T CB -0.482 68.103 68.868 -0.471 0.000 0.864 245 T HN 0.504 nan 8.240 nan 0.000 0.444 246 H N -0.793 118.253 119.070 -0.040 0.000 2.865 246 H HA 0.729 5.282 4.556 -0.005 0.000 0.372 246 H C -0.846 174.432 175.328 -0.083 0.000 1.173 246 H CA -1.066 54.967 56.048 -0.027 0.000 1.147 246 H CB 2.021 31.758 29.762 -0.041 0.000 1.805 246 H HN 0.256 nan 8.280 nan 0.000 0.553 247 A N 2.203 125.090 122.820 0.112 0.000 2.488 247 A HA 0.681 4.998 4.320 -0.005 0.000 0.298 247 A C -0.685 176.949 177.584 0.084 0.000 1.044 247 A CA -0.639 51.406 52.037 0.012 0.000 0.693 247 A CB 1.363 20.416 19.000 0.090 0.000 1.272 247 A HN 0.667 nan 8.150 nan 0.000 0.402 248 I N -1.721 118.852 120.570 0.006 0.000 3.095 248 I HA 0.621 4.788 4.170 -0.005 0.000 0.310 248 I C -0.864 175.294 176.117 0.068 0.000 1.196 248 I CA -0.943 60.415 61.300 0.096 0.000 0.985 248 I CB 2.163 40.245 38.000 0.136 0.000 1.250 248 I HN 0.374 nan 8.210 nan 0.000 0.446 249 D N 1.041 121.501 120.400 0.100 0.000 2.301 249 D HA 0.094 4.731 4.640 -0.005 0.000 0.206 249 D C 0.522 176.832 176.300 0.017 0.000 0.979 249 D CA 1.046 55.094 54.000 0.081 0.000 0.874 249 D CB 0.738 41.587 40.800 0.082 0.000 0.968 249 D HN 0.500 nan 8.370 nan 0.000 0.510 250 S N -0.500 115.209 115.700 0.015 0.000 2.540 250 S HA 0.305 4.772 4.470 -0.005 0.000 0.275 250 S C 0.756 175.345 174.600 -0.018 0.000 1.123 250 S CA -0.687 57.502 58.200 -0.019 0.000 0.907 250 S CB 1.013 64.219 63.200 0.009 0.000 1.081 250 S HN -0.049 nan 8.310 nan 0.000 0.476 251 L N 3.007 124.163 121.223 -0.111 0.000 2.187 251 L HA -0.097 4.240 4.340 -0.005 0.000 0.213 251 L C 2.502 179.454 176.870 0.137 0.000 1.100 251 L CA 1.530 56.276 54.840 -0.155 0.000 0.765 251 L CB -0.804 40.995 42.059 -0.433 0.000 0.904 251 L HN 0.751 nan 8.230 nan 0.000 0.437 252 T N -0.574 114.045 114.554 0.108 0.000 2.737 252 T HA -0.236 4.111 4.350 -0.005 0.000 0.269 252 T C 1.631 176.429 174.700 0.163 0.000 1.040 252 T CA 1.492 63.675 62.100 0.137 0.000 1.142 252 T CB -0.212 68.701 68.868 0.074 0.000 0.861 252 T HN 0.476 nan 8.240 nan 0.000 0.456 253 E N -0.380 119.928 120.200 0.181 0.000 2.204 253 E HA -0.123 4.224 4.350 -0.005 0.000 0.195 253 E C 1.830 178.627 176.600 0.328 0.000 0.990 253 E CA 0.609 57.135 56.400 0.210 0.000 0.821 253 E CB -0.072 29.774 29.700 0.244 0.000 0.750 253 E HN 0.650 nan 8.360 nan 0.000 0.477 254 W N 0.861 122.301 121.300 0.233 0.000 2.863 254 W HA 0.065 4.722 4.660 -0.004 0.000 0.258 254 W C 1.514 178.181 176.519 0.248 0.000 1.298 254 W CA 0.305 57.878 57.345 0.379 0.000 1.451 254 W CB 0.207 29.931 29.460 0.440 0.000 1.107 254 W HN 0.032 nan 8.180 nan 0.000 0.641 255 I N 1.753 122.453 120.570 0.217 0.000 2.151 255 I HA -0.298 3.869 4.170 -0.005 0.000 0.243 255 I C -0.732 175.298 176.117 -0.145 0.000 1.080 255 I CA 1.505 62.822 61.300 0.028 0.000 1.339 255 I CB -1.947 36.078 38.000 0.041 0.000 1.039 255 I HN -0.176 nan 8.210 nan 0.000 0.409 256 P HA -0.169 nan 4.420 nan 0.000 0.216 256 P C 1.270 178.279 177.300 -0.486 0.000 1.150 256 P CA 1.568 64.436 63.100 -0.388 0.000 0.837 256 P CB -0.120 31.260 31.700 -0.533 0.000 0.786 257 Y N -0.863 119.163 120.300 -0.457 0.000 2.200 257 Y HA -0.089 4.457 4.550 -0.007 0.000 0.290 257 Y C 2.371 177.957 175.900 -0.523 0.000 1.137 257 Y CA 0.692 58.380 58.100 -0.688 0.000 1.163 257 Y CB -1.435 36.287 38.460 -1.231 0.000 0.988 257 Y HN -0.112 nan 8.280 nan 0.000 0.518 258 I N 0.143 120.588 120.570 -0.209 0.000 2.127 258 I HA -0.306 3.861 4.170 -0.005 0.000 0.241 258 I C 2.136 178.238 176.117 -0.026 0.000 1.075 258 I CA 1.730 63.031 61.300 0.002 0.000 1.334 258 I CB -0.445 37.501 38.000 -0.091 0.000 1.040 258 I HN 0.268 nan 8.210 nan 0.000 0.405 259 E N 0.671 120.797 120.200 -0.123 0.000 2.153 259 E HA -0.154 4.193 4.350 -0.005 0.000 0.194 259 E C 2.253 178.762 176.600 -0.151 0.000 0.988 259 E CA 1.108 57.435 56.400 -0.120 0.000 0.811 259 E CB -0.301 29.346 29.700 -0.089 0.000 0.746 259 E HN 0.610 nan 8.360 nan 0.000 0.466 260 G N -0.519 108.178 108.800 -0.171 0.000 2.534 260 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.217 260 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.217 260 G C 1.033 175.855 174.900 -0.130 0.000 1.128 260 G CA 0.485 45.525 45.100 -0.099 0.000 0.784 260 G HN 0.355 nan 8.290 nan 0.000 0.542 261 H N -1.784 117.053 119.070 -0.389 0.000 2.885 261 H HA 0.196 4.750 4.556 -0.003 0.000 0.260 261 H C -0.181 174.598 175.328 -0.914 0.000 0.985 261 H CA -0.313 55.395 56.048 -0.565 0.000 1.210 261 H CB 0.833 30.316 29.762 -0.465 0.000 1.466 261 H HN 0.289 nan 8.280 nan 0.000 0.493 262 H N 0.812 119.647 119.070 -0.391 0.000 2.953 262 H HA 0.201 4.755 4.556 -0.003 0.000 0.290 262 H C -0.490 174.603 175.328 -0.393 0.000 1.113 262 H CA -0.404 55.456 56.048 -0.312 0.000 1.454 262 H CB 0.589 30.261 29.762 -0.150 0.000 1.525 262 H HN 0.340 nan 8.280 nan 0.000 0.505 263 H N 1.142 120.210 119.070 -0.004 0.000 2.508 263 H HA 0.233 4.786 4.556 -0.006 0.000 0.344 263 H C 0.718 175.989 175.328 -0.094 0.000 1.192 263 H CA -0.410 55.603 56.048 -0.058 0.000 1.290 263 H CB 1.374 31.133 29.762 -0.006 0.000 1.571 263 H HN 0.573 nan 8.280 nan 0.000 0.555 264 H N 0.000 119.172 119.070 0.170 0.000 2.539 264 H HA 0.000 4.552 4.556 -0.006 0.000 0.296 264 H CA 0.000 56.105 56.048 0.094 0.000 1.023 264 H CB 0.000 29.800 29.762 0.063 0.000 1.292 264 H HN 0.000 nan 8.280 nan 0.000 0.496