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 2bs4_1_C DATA FIRST_RESID 1 DATA SEQUENCE MTNESILESY SGVTPERKKS RMPAKLDWWQ SATGLFLGLF MIGHMFFVST DATA SEQUENCE ILLGDNVMLW VTKKFELDFI FEGGKPIVVS FLAAFVFAVF IAHAFLAMRK DATA SEQUENCE FPINYRQYLT FKTHKDLMRH GDTTLWWIQA MTGFAMFFLG SVHLYIMMTQ DATA SEQUENCE PQTIGPVSSS FRMVSEWMWP LYLVLLFAVI LHGSVGLYRL AVKWGWFDGE DATA SEQUENCE TPDKTRANLK KLKTLMSAFL IVLGLLTFGA YVKKGLEQTD PNIDYKYFDY DATA SEQUENCE KRTHH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 T N -1.784 112.776 114.554 0.010 0.000 2.952 2 T HA 0.508 4.865 4.350 0.012 0.000 0.286 2 T C 0.570 175.271 174.700 0.001 0.000 1.024 2 T CA -0.670 61.432 62.100 0.004 0.000 1.029 2 T CB 1.250 70.121 68.868 0.006 0.000 1.094 2 T HN 0.713 nan 8.240 nan 0.000 0.515 3 N N 1.413 120.109 118.700 -0.007 0.000 2.061 3 N HA -0.159 4.589 4.740 0.012 0.000 0.193 3 N C 1.883 177.391 175.510 -0.004 0.000 1.030 3 N CA 1.718 54.759 53.050 -0.015 0.000 0.856 3 N CB -0.259 38.218 38.487 -0.017 0.000 1.023 3 N HN 0.807 nan 8.380 nan 0.000 0.424 4 E N 0.997 121.200 120.200 0.005 0.000 2.085 4 E HA -0.149 4.208 4.350 0.012 0.000 0.194 4 E C 1.881 178.497 176.600 0.028 0.000 0.994 4 E CA 1.480 57.889 56.400 0.015 0.000 0.801 4 E CB -0.794 28.915 29.700 0.015 0.000 0.743 4 E HN 0.458 nan 8.360 nan 0.000 0.453 5 S N 0.778 116.496 115.700 0.029 0.000 2.428 5 S HA -0.048 4.429 4.470 0.012 0.000 0.230 5 S C 2.072 176.713 174.600 0.069 0.000 1.014 5 S CA 0.457 58.684 58.200 0.045 0.000 0.957 5 S CB -0.212 63.012 63.200 0.040 0.000 0.784 5 S HN 0.103 nan 8.310 nan 0.000 0.499 6 I N 1.884 122.482 120.570 0.047 0.000 2.233 6 I HA -0.028 4.149 4.170 0.012 0.000 0.243 6 I C 2.491 178.658 176.117 0.083 0.000 1.093 6 I CA 0.963 62.291 61.300 0.048 0.000 1.380 6 I CB -1.314 36.646 38.000 -0.067 0.000 1.067 6 I HN 0.342 nan 8.210 nan 0.000 0.413 7 L N 0.326 121.571 121.223 0.037 0.000 2.046 7 L HA -0.226 4.121 4.340 0.012 0.000 0.208 7 L C 2.582 179.508 176.870 0.093 0.000 1.077 7 L CA 1.491 56.362 54.840 0.051 0.000 0.747 7 L CB -0.591 41.482 42.059 0.023 0.000 0.896 7 L HN 0.311 nan 8.230 nan 0.000 0.432 8 E N -0.169 120.078 120.200 0.079 0.000 2.072 8 E HA -0.192 4.166 4.350 0.012 0.000 0.191 8 E C 2.297 178.953 176.600 0.093 0.000 0.985 8 E CA 1.349 57.792 56.400 0.073 0.000 0.801 8 E CB 0.130 29.864 29.700 0.055 0.000 0.750 8 E HN 0.326 nan 8.360 nan 0.000 0.452 9 S N -0.403 115.376 115.700 0.132 0.000 2.359 9 S HA -0.163 4.314 4.470 0.012 0.000 0.224 9 S C 1.609 176.267 174.600 0.096 0.000 1.035 9 S CA 1.263 59.538 58.200 0.124 0.000 1.018 9 S CB -0.298 63.020 63.200 0.197 0.000 0.876 9 S HN 0.382 nan 8.310 nan 0.000 0.448 10 Y N 1.291 121.596 120.300 0.007 0.000 2.475 10 Y HA 0.055 4.607 4.550 0.003 0.000 0.289 10 Y C 2.745 178.649 175.900 0.006 0.000 1.121 10 Y CA 0.750 58.853 58.100 0.006 0.000 1.257 10 Y CB -0.200 38.263 38.460 0.005 0.000 1.026 10 Y HN 0.369 nan 8.280 nan 0.000 0.555 11 S N -2.360 113.428 115.700 0.146 0.000 2.502 11 S HA 0.338 4.815 4.470 0.012 0.000 0.215 11 S C 1.910 176.538 174.600 0.048 0.000 1.009 11 S CA 0.463 58.713 58.200 0.084 0.000 0.908 11 S CB 0.242 63.485 63.200 0.070 0.000 0.801 11 S HN 0.485 nan 8.310 nan 0.000 0.505 12 G N 0.722 109.548 108.800 0.043 0.000 2.199 12 G HA2 -0.249 3.719 3.960 0.012 0.000 0.254 12 G HA3 -0.249 3.719 3.960 0.012 0.000 0.254 12 G C 0.211 175.128 174.900 0.027 0.000 0.982 12 G CA 0.506 45.620 45.100 0.024 0.000 0.632 12 G HN 1.637 nan 8.290 nan 0.000 0.529 13 V N -2.476 117.458 119.914 0.034 0.000 3.167 13 V HA 0.953 5.080 4.120 0.012 0.000 0.310 13 V C 0.634 176.748 176.094 0.033 0.000 1.207 13 V CA 0.089 62.407 62.300 0.030 0.000 1.059 13 V CB 1.213 33.051 31.823 0.025 0.000 1.079 13 V HN 1.231 nan 8.190 nan 0.000 0.446 14 T N -2.040 112.531 114.554 0.028 0.000 2.754 14 T HA 0.437 4.795 4.350 0.012 0.000 0.286 14 T C -1.774 172.941 174.700 0.024 0.000 0.997 14 T CA -1.081 61.035 62.100 0.027 0.000 0.982 14 T CB 0.794 69.676 68.868 0.024 0.000 1.027 14 T HN 0.603 nan 8.240 nan 0.000 0.529 15 P HA 0.006 nan 4.420 nan 0.000 0.225 15 P C 0.725 178.033 177.300 0.014 0.000 1.148 15 P CA 0.881 63.990 63.100 0.016 0.000 0.779 15 P CB -0.014 31.694 31.700 0.013 0.000 0.780 16 E N -1.143 119.065 120.200 0.014 0.000 2.465 16 E HA 0.111 4.469 4.350 0.012 0.000 0.191 16 E C 0.161 176.769 176.600 0.013 0.000 1.053 16 E CA -0.243 56.164 56.400 0.012 0.000 0.869 16 E CB -0.231 29.476 29.700 0.012 0.000 0.977 16 E HN 0.005 nan 8.360 nan 0.000 0.483 17 R N 1.368 121.878 120.500 0.016 0.000 3.332 17 R HA -0.179 4.169 4.340 0.012 0.000 0.263 17 R C -1.271 175.038 176.300 0.016 0.000 1.053 17 R CA 0.669 56.779 56.100 0.016 0.000 0.705 17 R CB -1.362 28.947 30.300 0.014 0.000 1.166 17 R HN 0.033 nan 8.270 nan 0.000 0.427 18 K N 0.786 121.197 120.400 0.017 0.000 2.443 18 K HA 0.396 4.723 4.320 0.012 0.000 0.251 18 K C -0.643 175.970 176.600 0.020 0.000 0.972 18 K CA -1.170 55.127 56.287 0.018 0.000 0.833 18 K CB 1.675 34.185 32.500 0.017 0.000 1.317 18 K HN 0.040 nan 8.250 nan 0.000 0.441 19 K N 0.946 121.359 120.400 0.021 0.000 2.237 19 K HA 0.101 4.428 4.320 0.012 0.000 0.270 19 K C 0.327 176.944 176.600 0.028 0.000 1.015 19 K CA -0.262 56.039 56.287 0.023 0.000 0.949 19 K CB 1.158 33.671 32.500 0.022 0.000 0.976 19 K HN 0.500 nan 8.250 nan 0.000 0.472 20 S N 0.948 116.667 115.700 0.031 0.000 2.559 20 S HA -0.029 4.448 4.470 0.012 0.000 0.282 20 S C 0.751 175.376 174.600 0.042 0.000 1.336 20 S CA -0.017 58.205 58.200 0.037 0.000 1.037 20 S CB 0.516 63.740 63.200 0.040 0.000 0.853 20 S HN 0.537 nan 8.310 nan 0.000 0.523 21 R N 2.099 122.627 120.500 0.046 0.000 2.362 21 R HA 0.335 4.683 4.340 0.012 0.000 0.227 21 R C 1.927 178.271 176.300 0.073 0.000 0.905 21 R CA 0.136 56.268 56.100 0.053 0.000 1.067 21 R CB -0.221 30.104 30.300 0.042 0.000 1.078 21 R HN 0.589 nan 8.270 nan 0.000 0.516 22 M N 0.553 120.197 119.600 0.074 0.000 2.082 22 M HA -0.101 4.386 4.480 0.012 0.000 0.258 22 M C -0.777 175.593 176.300 0.117 0.000 1.069 22 M CA 1.932 57.289 55.300 0.095 0.000 1.102 22 M CB -1.631 31.017 32.600 0.080 0.000 1.336 22 M HN -0.123 nan 8.290 nan 0.000 0.404 23 P HA -0.130 nan 4.420 nan 0.000 0.216 23 P C 1.266 178.648 177.300 0.137 0.000 1.150 23 P CA 2.153 65.313 63.100 0.100 0.000 0.843 23 P CB -0.188 31.553 31.700 0.069 0.000 0.787 24 A N -0.276 122.624 122.820 0.134 0.000 1.855 24 A HA -0.209 4.118 4.320 0.012 0.000 0.215 24 A C 2.120 179.841 177.584 0.229 0.000 1.191 24 A CA 1.745 53.883 52.037 0.167 0.000 0.613 24 A CB -1.044 18.029 19.000 0.122 0.000 0.829 24 A HN 0.102 nan 8.150 nan 0.000 0.442 25 K N -0.334 120.191 120.400 0.208 0.000 2.063 25 K HA -0.063 4.264 4.320 0.012 0.000 0.208 25 K C 1.886 178.766 176.600 0.467 0.000 1.048 25 K CA 1.441 57.906 56.287 0.297 0.000 0.928 25 K CB -0.415 32.238 32.500 0.256 0.000 0.713 25 K HN 0.456 nan 8.250 nan 0.000 0.442 26 L N 0.728 122.159 121.223 0.346 0.000 2.083 26 L HA -0.230 4.117 4.340 0.012 0.000 0.209 26 L C 2.223 179.297 176.870 0.341 0.000 1.083 26 L CA 1.263 56.305 54.840 0.337 0.000 0.752 26 L CB -0.444 41.739 42.059 0.207 0.000 0.899 26 L HN 0.236 nan 8.230 nan 0.000 0.433 27 D N -0.770 119.811 120.400 0.302 0.000 2.097 27 D HA -0.248 4.399 4.640 0.012 0.000 0.195 27 D C 1.902 178.424 176.300 0.369 0.000 0.989 27 D CA 1.096 55.274 54.000 0.297 0.000 0.827 27 D CB -0.125 40.843 40.800 0.280 0.000 0.966 27 D HN 0.280 nan 8.370 nan 0.000 0.456 28 W N 0.131 121.536 121.300 0.175 0.000 2.315 28 W HA -0.191 4.476 4.660 0.012 0.000 0.323 28 W C 1.989 178.475 176.519 -0.055 0.000 1.233 28 W CA 1.830 59.164 57.345 -0.019 0.000 1.267 28 W CB -0.866 28.480 29.460 -0.189 0.000 1.160 28 W HN 0.087 nan 8.180 nan 0.000 0.474 29 W N 0.438 121.997 121.300 0.431 0.000 2.350 29 W HA -0.233 4.433 4.660 0.010 0.000 0.289 29 W C 2.752 179.327 176.519 0.093 0.000 1.215 29 W CA 1.879 59.376 57.345 0.253 0.000 1.236 29 W CB -0.958 28.702 29.460 0.333 0.000 1.130 29 W HN 0.089 nan 8.180 nan 0.000 0.541 30 Q N -0.036 119.966 119.800 0.337 0.000 2.050 30 Q HA -0.204 4.143 4.340 0.012 0.000 0.202 30 Q C 2.123 178.256 176.000 0.223 0.000 0.980 30 Q CA 2.212 58.168 55.803 0.255 0.000 0.840 30 Q CB -0.362 28.484 28.738 0.179 0.000 0.898 30 Q HN 0.124 nan 8.270 nan 0.000 0.424 31 S N 0.406 116.181 115.700 0.125 0.000 2.368 31 S HA -0.105 4.373 4.470 0.012 0.000 0.224 31 S C 1.964 176.514 174.600 -0.082 0.000 1.029 31 S CA 0.890 59.141 58.200 0.086 0.000 0.988 31 S CB -0.362 62.923 63.200 0.141 0.000 0.838 31 S HN 0.579 nan 8.310 nan 0.000 0.462 32 A N 1.839 124.431 122.820 -0.380 0.000 1.865 32 A HA -0.183 4.144 4.320 0.012 0.000 0.217 32 A C 2.482 180.044 177.584 -0.037 0.000 1.191 32 A CA 2.494 54.256 52.037 -0.458 0.000 0.623 32 A CB -1.693 16.687 19.000 -1.034 0.000 0.826 32 A HN 0.645 nan 8.150 nan 0.000 0.444 33 T N -2.589 112.042 114.554 0.129 0.000 2.788 33 T HA 0.010 4.367 4.350 0.012 0.000 0.268 33 T C 1.887 176.648 174.700 0.103 0.000 1.044 33 T CA 1.715 63.937 62.100 0.204 0.000 1.139 33 T CB -0.983 68.058 68.868 0.287 0.000 0.867 33 T HN 0.482 nan 8.240 nan 0.000 0.454 34 G N 1.376 110.222 108.800 0.077 0.000 2.418 34 G HA2 -0.055 3.912 3.960 0.012 0.000 0.217 34 G HA3 -0.055 3.912 3.960 0.012 0.000 0.217 34 G C 1.458 176.352 174.900 -0.010 0.000 1.158 34 G CA 0.876 45.891 45.100 -0.142 0.000 0.771 34 G HN 0.492 nan 8.290 nan 0.000 0.545 35 L N -0.378 120.888 121.223 0.073 0.000 2.093 35 L HA 0.164 4.511 4.340 0.012 0.000 0.208 35 L C 2.405 179.343 176.870 0.112 0.000 1.085 35 L CA 1.526 56.425 54.840 0.098 0.000 0.755 35 L CB -0.578 41.526 42.059 0.075 0.000 0.904 35 L HN 0.235 nan 8.230 nan 0.000 0.435 36 F N -0.321 119.642 119.950 0.020 0.000 2.084 36 F HA -0.184 4.350 4.527 0.012 0.000 0.296 36 F C 2.043 177.903 175.800 0.100 0.000 1.111 36 F CA 1.815 59.859 58.000 0.074 0.000 1.224 36 F CB -0.301 38.746 39.000 0.078 0.000 0.991 36 F HN 0.011 nan 8.300 nan 0.000 0.471 37 L N 0.112 121.419 121.223 0.140 0.000 2.127 37 L HA -0.151 4.196 4.340 0.012 0.000 0.211 37 L C 2.758 179.643 176.870 0.024 0.000 1.089 37 L CA 1.201 56.061 54.840 0.034 0.000 0.757 37 L CB -1.648 40.418 42.059 0.011 0.000 0.899 37 L HN 0.399 nan 8.230 nan 0.000 0.434 38 G N 0.410 109.221 108.800 0.018 0.000 2.453 38 G HA2 -0.216 3.752 3.960 0.012 0.000 0.215 38 G HA3 -0.216 3.752 3.960 0.012 0.000 0.215 38 G C 1.589 176.506 174.900 0.028 0.000 1.201 38 G CA 0.612 45.738 45.100 0.042 0.000 0.784 38 G HN 0.209 nan 8.290 nan 0.000 0.545 39 L N -0.664 120.558 121.223 -0.003 0.000 2.012 39 L HA -0.041 4.306 4.340 0.012 0.000 0.210 39 L C 2.606 179.442 176.870 -0.057 0.000 1.073 39 L CA 1.356 56.184 54.840 -0.020 0.000 0.748 39 L CB -0.622 41.419 42.059 -0.030 0.000 0.891 39 L HN 0.246 nan 8.230 nan 0.000 0.431 40 F N 0.393 120.156 119.950 -0.312 0.000 2.087 40 F HA -0.342 4.192 4.527 0.012 0.000 0.299 40 F C 2.569 178.299 175.800 -0.115 0.000 1.100 40 F CA 1.742 59.563 58.000 -0.298 0.000 1.226 40 F CB -0.077 38.640 39.000 -0.471 0.000 0.983 40 F HN -0.003 nan 8.300 nan 0.000 0.479 41 M N 0.068 119.717 119.600 0.081 0.000 2.175 41 M HA -0.181 4.306 4.480 0.012 0.000 0.264 41 M C 2.243 178.488 176.300 -0.091 0.000 1.063 41 M CA 1.091 56.389 55.300 -0.004 0.000 1.119 41 M CB -1.141 31.479 32.600 0.033 0.000 1.377 41 M HN 0.222 nan 8.290 nan 0.000 0.415 42 I N -0.249 120.267 120.570 -0.090 0.000 2.099 42 I HA -0.202 3.975 4.170 0.012 0.000 0.239 42 I C 2.544 178.530 176.117 -0.218 0.000 1.066 42 I CA 1.855 63.063 61.300 -0.152 0.000 1.324 42 I CB -2.030 35.948 38.000 -0.036 0.000 1.037 42 I HN 0.254 nan 8.210 nan 0.000 0.401 43 G N 0.324 109.083 108.800 -0.068 0.000 2.459 43 G HA2 -0.332 3.635 3.960 0.012 0.000 0.217 43 G HA3 -0.332 3.635 3.960 0.012 0.000 0.217 43 G C 1.680 176.616 174.900 0.059 0.000 1.183 43 G CA 1.185 46.339 45.100 0.091 0.000 0.776 43 G HN 0.484 nan 8.290 nan 0.000 0.552 44 H N 0.281 119.128 119.070 -0.371 0.000 2.357 44 H HA -0.103 4.461 4.556 0.012 0.000 0.296 44 H C 2.490 177.765 175.328 -0.089 0.000 1.108 44 H CA 1.858 57.703 56.048 -0.338 0.000 1.273 44 H CB -0.154 29.300 29.762 -0.513 0.000 1.367 44 H HN 0.160 nan 8.280 nan 0.000 0.498 45 M N -0.185 119.451 119.600 0.060 0.000 2.202 45 M HA -0.141 4.346 4.480 0.012 0.000 0.262 45 M C 2.204 178.488 176.300 -0.027 0.000 1.063 45 M CA 0.949 56.227 55.300 -0.036 0.000 1.097 45 M CB -1.197 31.260 32.600 -0.239 0.000 1.382 45 M HN 0.180 nan 8.290 nan 0.000 0.413 46 F N -0.431 119.612 119.950 0.155 0.000 2.074 46 F HA -0.058 4.477 4.527 0.012 0.000 0.290 46 F C 2.166 178.019 175.800 0.088 0.000 1.118 46 F CA 0.917 58.987 58.000 0.118 0.000 1.199 46 F CB -1.571 37.510 39.000 0.136 0.000 1.012 46 F HN -0.019 nan 8.300 nan 0.000 0.472 47 F N -0.288 119.785 119.950 0.205 0.000 2.287 47 F HA -0.147 4.387 4.527 0.012 0.000 0.301 47 F C 2.288 178.114 175.800 0.043 0.000 1.069 47 F CA 0.741 58.824 58.000 0.139 0.000 1.372 47 F CB -1.222 37.882 39.000 0.173 0.000 1.056 47 F HN -0.214 nan 8.300 nan 0.000 0.523 48 V N -1.001 118.975 119.914 0.104 0.000 3.174 48 V HA -0.090 4.037 4.120 0.012 0.000 0.254 48 V C 1.936 178.127 176.094 0.161 0.000 1.120 48 V CA 1.427 63.748 62.300 0.035 0.000 1.114 48 V CB -0.278 31.420 31.823 -0.208 0.000 0.756 48 V HN 0.414 nan 8.190 nan 0.000 0.467 49 S N -0.386 115.392 115.700 0.131 0.000 2.593 49 S HA -0.094 4.383 4.470 0.012 0.000 0.217 49 S C 1.842 176.477 174.600 0.058 0.000 0.966 49 S CA 0.751 59.013 58.200 0.104 0.000 0.914 49 S CB -0.436 62.822 63.200 0.096 0.000 0.776 49 S HN 0.682 nan 8.310 nan 0.000 0.523 50 T N 0.480 115.076 114.554 0.070 0.000 2.946 50 T HA 0.045 4.402 4.350 0.012 0.000 0.271 50 T C 1.409 176.110 174.700 0.002 0.000 1.104 50 T CA 0.756 62.878 62.100 0.038 0.000 1.114 50 T CB -0.790 68.119 68.868 0.069 0.000 0.867 50 T HN 0.514 nan 8.240 nan 0.000 0.513 51 I N 0.245 120.785 120.570 -0.050 0.000 3.083 51 I HA 0.069 4.247 4.170 0.012 0.000 0.273 51 I C 1.616 177.646 176.117 -0.146 0.000 1.297 51 I CA 0.693 61.902 61.300 -0.152 0.000 1.452 51 I CB -0.064 37.675 38.000 -0.437 0.000 1.078 51 I HN 0.292 nan 8.210 nan 0.000 0.484 52 L N 0.102 121.267 121.223 -0.096 0.000 2.554 52 L HA -0.020 4.327 4.340 0.012 0.000 0.226 52 L C 1.405 178.244 176.870 -0.050 0.000 1.137 52 L CA 0.461 55.256 54.840 -0.074 0.000 0.863 52 L CB -0.097 41.935 42.059 -0.045 0.000 0.985 52 L HN 0.278 nan 8.230 nan 0.000 0.451 53 L N -0.092 121.106 121.223 -0.041 0.000 2.818 53 L HA 0.390 4.737 4.340 0.012 0.000 0.243 53 L C 0.503 177.356 176.870 -0.028 0.000 1.185 53 L CA -0.265 54.556 54.840 -0.032 0.000 0.988 53 L CB 0.013 42.057 42.059 -0.025 0.000 1.292 53 L HN 0.250 nan 8.230 nan 0.000 0.519 54 G N 0.160 108.939 108.800 -0.035 0.000 2.719 54 G HA2 -0.197 3.770 3.960 0.012 0.000 0.686 54 G HA3 -0.197 3.770 3.960 0.012 0.000 0.686 54 G C -0.168 174.732 174.900 -0.000 0.000 1.201 54 G CA -0.566 44.521 45.100 -0.023 0.000 0.768 54 G HN 0.198 nan 8.290 nan 0.000 0.629 55 D N 0.709 121.114 120.400 0.009 0.000 2.228 55 D HA -0.117 4.530 4.640 0.012 0.000 0.203 55 D C 2.275 178.619 176.300 0.073 0.000 0.988 55 D CA 1.438 55.464 54.000 0.043 0.000 0.864 55 D CB 0.052 40.888 40.800 0.059 0.000 0.928 55 D HN 0.453 nan 8.370 nan 0.000 0.469 56 N N 0.202 118.937 118.700 0.057 0.000 2.188 56 N HA -0.091 4.656 4.740 0.012 0.000 0.184 56 N C 1.944 177.532 175.510 0.129 0.000 1.018 56 N CA 0.572 53.665 53.050 0.072 0.000 0.858 56 N CB -0.104 38.395 38.487 0.021 0.000 0.989 56 N HN 0.155 nan 8.380 nan 0.000 0.426 57 V N 2.016 121.993 119.914 0.104 0.000 2.244 57 V HA -0.217 3.910 4.120 0.012 0.000 0.244 57 V C 2.538 178.784 176.094 0.252 0.000 1.042 57 V CA 1.623 64.026 62.300 0.172 0.000 1.006 57 V CB -0.605 31.268 31.823 0.084 0.000 0.641 57 V HN 0.208 nan 8.190 nan 0.000 0.446 58 M N 0.397 120.093 119.600 0.160 0.000 2.110 58 M HA -0.245 4.242 4.480 0.012 0.000 0.257 58 M C 1.965 178.382 176.300 0.195 0.000 1.071 58 M CA 2.258 57.656 55.300 0.163 0.000 1.096 58 M CB -0.832 31.833 32.600 0.108 0.000 1.300 58 M HN 0.244 nan 8.290 nan 0.000 0.411 59 L N -0.718 120.614 121.223 0.181 0.000 2.127 59 L HA -0.152 4.195 4.340 0.012 0.000 0.211 59 L C 2.118 179.113 176.870 0.209 0.000 1.089 59 L CA 1.988 56.931 54.840 0.172 0.000 0.757 59 L CB -0.955 41.188 42.059 0.142 0.000 0.899 59 L HN 0.739 nan 8.230 nan 0.000 0.434 60 W N -0.903 120.437 121.300 0.067 0.000 2.381 60 W HA -0.142 4.525 4.660 0.012 0.000 0.301 60 W C 2.243 178.820 176.519 0.096 0.000 1.205 60 W CA 2.089 59.473 57.345 0.064 0.000 1.285 60 W CB -0.435 29.049 29.460 0.039 0.000 1.133 60 W HN -0.031 nan 8.180 nan 0.000 0.521 61 V N 0.453 120.429 119.914 0.104 0.000 2.261 61 V HA -0.356 3.772 4.120 0.012 0.000 0.246 61 V C 2.269 178.449 176.094 0.143 0.000 1.047 61 V CA 2.634 64.949 62.300 0.025 0.000 1.015 61 V CB -1.638 30.341 31.823 0.260 0.000 0.642 61 V HN 0.170 nan 8.190 nan 0.000 0.446 62 T N 0.087 114.765 114.554 0.207 0.000 2.653 62 T HA -0.293 4.064 4.350 0.012 0.000 0.268 62 T C 1.875 176.659 174.700 0.141 0.000 1.035 62 T CA 1.953 64.180 62.100 0.213 0.000 1.154 62 T CB -0.329 68.631 68.868 0.153 0.000 0.862 62 T HN 0.498 nan 8.240 nan 0.000 0.441 63 K N 0.825 121.246 120.400 0.035 0.000 2.097 63 K HA -0.021 4.306 4.320 0.012 0.000 0.205 63 K C 2.443 178.964 176.600 -0.131 0.000 1.050 63 K CA 0.934 57.205 56.287 -0.027 0.000 0.938 63 K CB -0.087 32.400 32.500 -0.022 0.000 0.718 63 K HN 0.338 nan 8.250 nan 0.000 0.442 64 K N 0.189 120.427 120.400 -0.270 0.000 2.097 64 K HA -0.085 4.242 4.320 0.012 0.000 0.205 64 K C 1.966 178.357 176.600 -0.348 0.000 1.050 64 K CA 1.248 57.305 56.287 -0.384 0.000 0.938 64 K CB -0.164 31.998 32.500 -0.562 0.000 0.718 64 K HN 0.062 nan 8.250 nan 0.000 0.442 65 F N 2.048 121.913 119.950 -0.143 0.000 2.216 65 F HA -0.115 4.420 4.527 0.012 0.000 0.300 65 F C 1.608 177.324 175.800 -0.141 0.000 1.085 65 F CA 1.092 59.031 58.000 -0.101 0.000 1.326 65 F CB -0.036 38.937 39.000 -0.045 0.000 1.027 65 F HN 0.044 nan 8.300 nan 0.000 0.497 66 E N 0.939 121.153 120.200 0.023 0.000 2.382 66 E HA 0.046 4.404 4.350 0.012 0.000 0.190 66 E C 0.326 176.809 176.600 -0.196 0.000 1.125 66 E CA 0.034 56.391 56.400 -0.072 0.000 0.929 66 E CB -0.335 29.346 29.700 -0.031 0.000 1.053 66 E HN 0.380 nan 8.360 nan 0.000 0.475 67 L N 1.782 122.826 121.223 -0.299 0.000 3.677 67 L HA -0.273 4.074 4.340 0.012 0.000 0.464 67 L C 1.358 177.982 176.870 -0.410 0.000 1.278 67 L CA 0.007 54.533 54.840 -0.523 0.000 0.806 67 L CB -1.240 40.686 42.059 -0.223 0.000 1.610 67 L HN 0.297 nan 8.230 nan 0.000 0.867 68 D N 1.755 121.913 120.400 -0.404 0.000 2.126 68 D HA -0.218 4.430 4.640 0.012 0.000 0.190 68 D C 1.486 177.733 176.300 -0.089 0.000 1.001 68 D CA 2.317 56.220 54.000 -0.162 0.000 0.841 68 D CB -0.038 40.693 40.800 -0.115 0.000 0.949 68 D HN 0.597 nan 8.370 nan 0.000 0.446 69 F N -0.458 119.516 119.950 0.041 0.000 2.712 69 F HA 0.275 4.809 4.527 0.012 0.000 0.297 69 F C 1.085 176.896 175.800 0.018 0.000 1.278 69 F CA -0.148 57.870 58.000 0.029 0.000 1.441 69 F CB -0.762 38.244 39.000 0.010 0.000 1.063 69 F HN 0.000 nan 8.300 nan 0.000 0.511 70 I N -2.784 117.810 120.570 0.040 0.000 5.285 70 I HA 0.193 4.370 4.170 0.012 0.000 0.351 70 I C -0.526 175.365 176.117 -0.376 0.000 1.206 70 I CA -0.077 61.164 61.300 -0.099 0.000 1.527 70 I CB 0.309 38.264 38.000 -0.075 0.000 1.694 70 I HN -0.098 nan 8.210 nan 0.000 0.585 71 F N 1.201 121.114 119.950 -0.063 0.000 2.611 71 F HA 0.419 4.953 4.527 0.012 0.000 0.324 71 F C 1.430 177.219 175.800 -0.019 0.000 1.061 71 F CA -0.933 57.044 58.000 -0.038 0.000 0.954 71 F CB 0.893 39.862 39.000 -0.051 0.000 1.301 71 F HN -0.150 nan 8.300 nan 0.000 0.482 72 E N 1.220 121.536 120.200 0.193 0.000 2.024 72 E HA -0.251 4.106 4.350 0.012 0.000 0.236 72 E C 1.639 178.301 176.600 0.104 0.000 0.995 72 E CA 2.252 58.725 56.400 0.121 0.000 0.904 72 E CB -0.616 29.158 29.700 0.122 0.000 0.823 72 E HN 0.858 nan 8.360 nan 0.000 0.552 73 G N -0.848 108.012 108.800 0.100 0.000 3.233 73 G HA2 0.424 4.391 3.960 0.012 0.000 0.234 73 G HA3 0.424 4.391 3.960 0.012 0.000 0.234 73 G C 0.153 175.086 174.900 0.056 0.000 1.137 73 G CA 0.380 45.515 45.100 0.059 0.000 0.763 73 G HN 0.750 nan 8.290 nan 0.000 0.549 74 G N 0.430 109.278 108.800 0.080 0.000 3.039 74 G HA2 -0.141 3.826 3.960 0.012 0.000 0.686 74 G HA3 -0.141 3.826 3.960 0.012 0.000 0.686 74 G C -0.488 174.389 174.900 -0.039 0.000 1.066 74 G CA -0.933 44.175 45.100 0.014 0.000 0.774 74 G HN 0.313 nan 8.290 nan 0.000 0.591 75 K N 3.831 124.089 120.400 -0.237 0.000 2.273 75 K HA 0.265 4.593 4.320 0.012 0.000 0.287 75 K C -1.646 174.857 176.600 -0.161 0.000 1.089 75 K CA -1.517 54.628 56.287 -0.237 0.000 0.909 75 K CB 1.962 34.162 32.500 -0.499 0.000 1.123 75 K HN 0.159 nan 8.250 nan 0.000 0.473 76 P HA -0.202 nan 4.420 nan 0.000 0.217 76 P C 1.210 178.498 177.300 -0.020 0.000 1.148 76 P CA 0.944 64.039 63.100 -0.009 0.000 0.834 76 P CB 0.122 31.828 31.700 0.011 0.000 0.783 77 I N -0.978 119.573 120.570 -0.032 0.000 2.502 77 I HA -0.238 3.939 4.170 0.012 0.000 0.258 77 I C 1.626 177.784 176.117 0.068 0.000 1.172 77 I CA 1.161 62.489 61.300 0.047 0.000 1.430 77 I CB -0.052 37.969 38.000 0.035 0.000 1.086 77 I HN -0.168 nan 8.210 nan 0.000 0.440 78 V N 0.373 120.227 119.914 -0.099 0.000 2.295 78 V HA -0.276 3.852 4.120 0.012 0.000 0.246 78 V C 2.405 178.539 176.094 0.067 0.000 1.049 78 V CA 1.852 64.078 62.300 -0.123 0.000 1.024 78 V CB -0.437 31.288 31.823 -0.164 0.000 0.648 78 V HN 0.326 nan 8.190 nan 0.000 0.447 79 V N -0.190 119.760 119.914 0.061 0.000 2.469 79 V HA -0.251 3.877 4.120 0.012 0.000 0.251 79 V C 2.543 178.697 176.094 0.100 0.000 1.064 79 V CA 2.182 64.522 62.300 0.067 0.000 1.066 79 V CB -0.712 31.118 31.823 0.012 0.000 0.667 79 V HN 0.550 nan 8.190 nan 0.000 0.461 80 S N -0.126 115.660 115.700 0.143 0.000 2.370 80 S HA -0.153 4.324 4.470 0.012 0.000 0.226 80 S C 1.735 176.419 174.600 0.141 0.000 1.033 80 S CA 1.720 59.985 58.200 0.109 0.000 1.011 80 S CB -0.381 62.882 63.200 0.104 0.000 0.852 80 S HN 0.554 nan 8.310 nan 0.000 0.457 81 F N 1.180 121.135 119.950 0.009 0.000 2.128 81 F HA 0.058 4.593 4.527 0.012 0.000 0.295 81 F C 2.193 178.051 175.800 0.096 0.000 1.100 81 F CA 0.184 58.210 58.000 0.044 0.000 1.260 81 F CB -0.863 38.149 39.000 0.020 0.000 1.009 81 F HN 0.134 nan 8.300 nan 0.000 0.476 82 L N 0.223 121.624 121.223 0.296 0.000 2.043 82 L HA -0.237 4.110 4.340 0.012 0.000 0.212 82 L C 2.379 179.388 176.870 0.233 0.000 1.075 82 L CA 2.232 57.223 54.840 0.253 0.000 0.752 82 L CB -1.377 40.798 42.059 0.194 0.000 0.891 82 L HN 0.204 nan 8.230 nan 0.000 0.432 83 A N -0.863 122.038 122.820 0.135 0.000 1.897 83 A HA -0.032 4.295 4.320 0.012 0.000 0.215 83 A C 2.469 180.108 177.584 0.091 0.000 1.181 83 A CA 1.474 53.539 52.037 0.046 0.000 0.620 83 A CB -0.663 18.315 19.000 -0.037 0.000 0.821 83 A HN 0.481 nan 8.150 nan 0.000 0.443 84 A N -0.956 121.932 122.820 0.113 0.000 1.908 84 A HA -0.094 4.233 4.320 0.012 0.000 0.218 84 A C 2.042 179.720 177.584 0.157 0.000 1.181 84 A CA 1.716 53.822 52.037 0.116 0.000 0.627 84 A CB -0.759 18.232 19.000 -0.015 0.000 0.818 84 A HN 0.666 nan 8.150 nan 0.000 0.445 85 F N 0.738 120.716 119.950 0.047 0.000 2.102 85 F HA -0.154 4.380 4.527 0.012 0.000 0.298 85 F C 2.260 178.072 175.800 0.020 0.000 1.105 85 F CA 1.980 59.998 58.000 0.030 0.000 1.239 85 F CB -0.400 38.635 39.000 0.058 0.000 0.991 85 F HN 0.024 nan 8.300 nan 0.000 0.474 86 V N -0.150 119.767 119.914 0.004 0.000 2.407 86 V HA -0.280 3.847 4.120 0.012 0.000 0.248 86 V C 2.269 178.321 176.094 -0.070 0.000 1.055 86 V CA 1.713 63.923 62.300 -0.151 0.000 1.049 86 V CB -0.969 30.658 31.823 -0.327 0.000 0.662 86 V HN 0.353 nan 8.190 nan 0.000 0.455 87 F N 1.471 121.329 119.950 -0.154 0.000 2.102 87 F HA -0.167 4.368 4.527 0.012 0.000 0.298 87 F C 2.361 178.151 175.800 -0.017 0.000 1.105 87 F CA 1.172 59.120 58.000 -0.087 0.000 1.239 87 F CB -1.063 37.891 39.000 -0.076 0.000 0.991 87 F HN 0.117 nan 8.300 nan 0.000 0.474 88 A N -0.183 122.697 122.820 0.099 0.000 1.865 88 A HA -0.185 4.143 4.320 0.012 0.000 0.217 88 A C 2.443 179.977 177.584 -0.083 0.000 1.191 88 A CA 2.366 54.364 52.037 -0.065 0.000 0.623 88 A CB -1.394 17.511 19.000 -0.157 0.000 0.826 88 A HN 0.217 nan 8.150 nan 0.000 0.444 89 V N -1.144 118.636 119.914 -0.223 0.000 2.282 89 V HA -0.290 3.837 4.120 0.012 0.000 0.249 89 V C 2.291 178.417 176.094 0.054 0.000 1.057 89 V CA 2.330 64.511 62.300 -0.198 0.000 1.032 89 V CB -1.046 30.524 31.823 -0.421 0.000 0.645 89 V HN 0.617 nan 8.190 nan 0.000 0.447 90 F N 0.443 120.375 119.950 -0.030 0.000 2.091 90 F HA -0.255 4.280 4.527 0.013 0.000 0.299 90 F C 2.214 178.067 175.800 0.087 0.000 1.103 90 F CA 1.856 59.881 58.000 0.041 0.000 1.228 90 F CB -0.213 38.809 39.000 0.037 0.000 0.984 90 F HN 0.028 nan 8.300 nan 0.000 0.477 91 I N 0.662 121.370 120.570 0.230 0.000 2.113 91 I HA -0.292 3.885 4.170 0.012 0.000 0.238 91 I C 2.816 178.939 176.117 0.011 0.000 1.070 91 I CA 1.532 62.880 61.300 0.081 0.000 1.332 91 I CB -2.189 35.828 38.000 0.028 0.000 1.044 91 I HN 0.255 nan 8.210 nan 0.000 0.402 92 A N 0.487 123.303 122.820 -0.006 0.000 1.873 92 A HA -0.333 3.994 4.320 0.012 0.000 0.218 92 A C 2.328 179.974 177.584 0.104 0.000 1.193 92 A CA 2.516 54.558 52.037 0.008 0.000 0.629 92 A CB -1.372 17.598 19.000 -0.050 0.000 0.826 92 A HN 0.623 nan 8.150 nan 0.000 0.447 93 H N -0.047 119.019 119.070 -0.007 0.000 2.319 93 H HA -0.044 4.519 4.556 0.012 0.000 0.297 93 H C 2.123 177.400 175.328 -0.085 0.000 1.097 93 H CA 2.345 58.384 56.048 -0.015 0.000 1.285 93 H CB -0.376 29.363 29.762 -0.038 0.000 1.368 93 H HN 0.398 nan 8.280 nan 0.000 0.495 94 A N -0.013 122.618 122.820 -0.316 0.000 1.902 94 A HA -0.152 4.175 4.320 0.012 0.000 0.217 94 A C 2.400 179.887 177.584 -0.163 0.000 1.181 94 A CA 1.439 53.207 52.037 -0.448 0.000 0.623 94 A CB -1.305 17.317 19.000 -0.631 0.000 0.818 94 A HN 0.601 nan 8.150 nan 0.000 0.443 95 F N 0.330 120.194 119.950 -0.144 0.000 2.171 95 F HA -0.117 4.416 4.527 0.011 0.000 0.300 95 F C 1.807 177.560 175.800 -0.079 0.000 1.090 95 F CA 1.703 59.675 58.000 -0.047 0.000 1.293 95 F CB -0.101 38.879 39.000 -0.032 0.000 1.013 95 F HN 0.143 nan 8.300 nan 0.000 0.486 96 L N -0.652 120.558 121.223 -0.022 0.000 2.127 96 L HA 0.010 4.358 4.340 0.012 0.000 0.203 96 L C 2.735 179.471 176.870 -0.223 0.000 1.080 96 L CA 0.903 55.683 54.840 -0.101 0.000 0.768 96 L CB -1.034 41.066 42.059 0.068 0.000 0.924 96 L HN 0.142 nan 8.230 nan 0.000 0.444 97 A N -0.263 122.342 122.820 -0.358 0.000 1.969 97 A HA -0.237 4.091 4.320 0.012 0.000 0.218 97 A C 2.306 179.563 177.584 -0.546 0.000 1.169 97 A CA 1.432 53.210 52.037 -0.431 0.000 0.635 97 A CB -0.528 18.097 19.000 -0.624 0.000 0.810 97 A HN 0.415 nan 8.150 nan 0.000 0.445 98 M N -0.300 118.994 119.600 -0.510 0.000 2.195 98 M HA -0.249 4.238 4.480 0.012 0.000 0.260 98 M C 2.053 178.150 176.300 -0.338 0.000 1.066 98 M CA 1.748 56.757 55.300 -0.486 0.000 1.089 98 M CB -0.199 32.380 32.600 -0.036 0.000 1.377 98 M HN 0.411 nan 8.290 nan 0.000 0.411 99 R N -0.219 120.122 120.500 -0.265 0.000 2.200 99 R HA -0.165 4.182 4.340 0.012 0.000 0.234 99 R C 1.583 177.825 176.300 -0.096 0.000 1.127 99 R CA 1.144 57.150 56.100 -0.157 0.000 0.989 99 R CB -0.239 29.971 30.300 -0.150 0.000 0.869 99 R HN 0.192 nan 8.270 nan 0.000 0.459 100 K N -0.498 119.809 120.400 -0.154 0.000 2.444 100 K HA 0.091 4.419 4.320 0.012 0.000 0.193 100 K C -0.366 176.340 176.600 0.176 0.000 1.024 100 K CA 0.117 56.405 56.287 0.000 0.000 1.077 100 K CB 0.186 32.729 32.500 0.073 0.000 0.833 100 K HN -0.117 nan 8.250 nan 0.000 0.517 101 F N 1.292 121.319 119.950 0.129 0.000 2.496 101 F HA 0.204 4.739 4.527 0.012 0.000 0.344 101 F C -1.517 174.339 175.800 0.094 0.000 1.155 101 F CA -2.668 55.392 58.000 0.100 0.000 1.302 101 F CB -0.337 38.663 39.000 0.000 0.000 1.159 101 F HN -0.113 nan 8.300 nan 0.000 0.595 102 P HA 0.224 nan 4.420 nan 0.000 0.272 102 P C 0.362 177.768 177.300 0.177 0.000 1.223 102 P CA 0.079 63.297 63.100 0.197 0.000 0.784 102 P CB 0.792 32.623 31.700 0.219 0.000 0.923 103 I N 0.897 121.550 120.570 0.138 0.000 4.310 103 I HA 0.147 4.324 4.170 0.012 0.000 0.328 103 I C -0.495 175.672 176.117 0.083 0.000 1.406 103 I CA -0.039 61.322 61.300 0.102 0.000 1.174 103 I CB 0.141 38.197 38.000 0.092 0.000 1.279 103 I HN 0.471 nan 8.210 nan 0.000 0.471 104 N N -2.508 116.259 118.700 0.112 0.000 2.934 104 N HA 0.073 4.820 4.740 0.012 0.000 0.253 104 N C 0.246 175.862 175.510 0.177 0.000 1.466 104 N CA -0.746 52.374 53.050 0.117 0.000 0.858 104 N CB 0.335 38.882 38.487 0.099 0.000 1.459 104 N HN -0.115 nan 8.380 nan 0.000 0.532 105 Y N 0.516 120.850 120.300 0.056 0.000 2.081 105 Y HA -0.096 4.461 4.550 0.012 0.000 0.280 105 Y C 2.097 178.087 175.900 0.150 0.000 1.163 105 Y CA 1.941 60.086 58.100 0.076 0.000 1.135 105 Y CB -0.098 38.380 38.460 0.031 0.000 0.970 105 Y HN 0.508 nan 8.280 nan 0.000 0.498 106 R N 0.444 120.895 120.500 -0.083 0.000 2.083 106 R HA -0.203 4.145 4.340 0.012 0.000 0.237 106 R C 2.258 178.522 176.300 -0.059 0.000 1.137 106 R CA 2.143 58.146 56.100 -0.161 0.000 0.951 106 R CB -0.664 29.622 30.300 -0.023 0.000 0.851 106 R HN 0.613 nan 8.270 nan 0.000 0.434 107 Q N -1.068 118.762 119.800 0.050 0.000 2.050 107 Q HA -0.216 4.131 4.340 0.012 0.000 0.202 107 Q C 1.989 178.105 176.000 0.193 0.000 0.980 107 Q CA 1.773 57.643 55.803 0.112 0.000 0.840 107 Q CB -0.367 28.445 28.738 0.122 0.000 0.898 107 Q HN 0.369 nan 8.270 nan 0.000 0.424 108 Y N 1.463 121.820 120.300 0.095 0.000 2.145 108 Y HA -0.269 4.288 4.550 0.012 0.000 0.286 108 Y C 2.064 178.039 175.900 0.125 0.000 1.145 108 Y CA 1.355 59.567 58.100 0.186 0.000 1.148 108 Y CB -0.328 38.230 38.460 0.162 0.000 0.981 108 Y HN 0.122 nan 8.280 nan 0.000 0.507 109 L N 0.298 121.622 121.223 0.168 0.000 1.976 109 L HA -0.157 4.190 4.340 0.012 0.000 0.209 109 L C 2.581 179.416 176.870 -0.058 0.000 1.071 109 L CA 2.959 57.792 54.840 -0.013 0.000 0.746 109 L CB -1.564 40.268 42.059 -0.378 0.000 0.890 109 L HN 0.491 nan 8.230 nan 0.000 0.432 110 T N -3.015 111.505 114.554 -0.056 0.000 2.788 110 T HA -0.242 4.115 4.350 0.012 0.000 0.268 110 T C 1.856 176.544 174.700 -0.020 0.000 1.044 110 T CA 1.591 63.664 62.100 -0.045 0.000 1.139 110 T CB -1.099 67.740 68.868 -0.048 0.000 0.867 110 T HN 0.333 nan 8.240 nan 0.000 0.454 111 F N 2.143 122.043 119.950 -0.084 0.000 2.163 111 F HA 0.228 4.762 4.527 0.012 0.000 0.297 111 F C 2.413 178.093 175.800 -0.201 0.000 1.094 111 F CA 1.048 59.013 58.000 -0.058 0.000 1.290 111 F CB -0.221 38.806 39.000 0.046 0.000 1.017 111 F HN 0.046 nan 8.300 nan 0.000 0.483 112 K N -0.401 119.910 120.400 -0.147 0.000 2.026 112 K HA -0.164 4.163 4.320 0.012 0.000 0.208 112 K C 1.947 178.352 176.600 -0.326 0.000 1.048 112 K CA 2.060 58.065 56.287 -0.469 0.000 0.929 112 K CB -0.452 31.718 32.500 -0.550 0.000 0.713 112 K HN 0.229 nan 8.250 nan 0.000 0.439 113 T N -0.039 114.399 114.554 -0.192 0.000 2.684 113 T HA -0.209 4.148 4.350 0.012 0.000 0.267 113 T C 1.624 176.229 174.700 -0.158 0.000 1.036 113 T CA 1.910 63.927 62.100 -0.138 0.000 1.148 113 T CB -0.579 68.242 68.868 -0.078 0.000 0.863 113 T HN 0.459 nan 8.240 nan 0.000 0.436 114 H N 1.457 120.353 119.070 -0.290 0.000 2.319 114 H HA -0.036 4.528 4.556 0.013 0.000 0.299 114 H C 2.319 177.430 175.328 -0.361 0.000 1.092 114 H CA 2.121 57.971 56.048 -0.330 0.000 1.302 114 H CB -0.174 29.332 29.762 -0.426 0.000 1.373 114 H HN 0.310 nan 8.280 nan 0.000 0.497 115 K N -0.147 119.943 120.400 -0.516 0.000 2.009 115 K HA -0.172 4.156 4.320 0.012 0.000 0.210 115 K C 1.594 177.997 176.600 -0.328 0.000 1.049 115 K CA 2.009 58.015 56.287 -0.469 0.000 0.929 115 K CB -0.088 32.139 32.500 -0.455 0.000 0.714 115 K HN 0.322 nan 8.250 nan 0.000 0.440 116 D N 0.851 121.079 120.400 -0.287 0.000 2.144 116 D HA -0.151 4.496 4.640 0.012 0.000 0.199 116 D C 2.016 178.213 176.300 -0.172 0.000 0.984 116 D CA 0.905 54.787 54.000 -0.197 0.000 0.834 116 D CB -0.084 40.618 40.800 -0.163 0.000 0.955 116 D HN 0.260 nan 8.370 nan 0.000 0.465 117 L N -0.058 121.043 121.223 -0.203 0.000 2.044 117 L HA -0.097 4.250 4.340 0.012 0.000 0.205 117 L C 2.474 179.224 176.870 -0.200 0.000 1.075 117 L CA 0.678 55.414 54.840 -0.173 0.000 0.747 117 L CB -0.183 41.782 42.059 -0.156 0.000 0.903 117 L HN 0.018 nan 8.230 nan 0.000 0.435 118 M N -0.535 118.872 119.600 -0.322 0.000 2.159 118 M HA -0.157 4.330 4.480 0.012 0.000 0.263 118 M C 0.840 177.064 176.300 -0.127 0.000 1.063 118 M CA 1.190 56.317 55.300 -0.288 0.000 1.110 118 M CB -0.787 31.524 32.600 -0.482 0.000 1.374 118 M HN 0.210 nan 8.290 nan 0.000 0.411 119 R N 0.544 120.976 120.500 -0.114 0.000 3.405 119 R HA -0.195 4.153 4.340 0.012 0.000 0.258 119 R C 0.097 176.400 176.300 0.005 0.000 1.030 119 R CA 0.364 56.431 56.100 -0.054 0.000 0.691 119 R CB -2.443 27.829 30.300 -0.048 0.000 1.093 119 R HN 0.546 nan 8.270 nan 0.000 0.448 120 H N -0.800 118.210 119.070 -0.100 0.000 2.519 120 H HA 0.198 4.761 4.556 0.012 0.000 0.316 120 H C 1.351 176.676 175.328 -0.005 0.000 1.065 120 H CA 0.368 56.382 56.048 -0.057 0.000 1.264 120 H CB 1.231 30.944 29.762 -0.082 0.000 1.413 120 H HN 0.267 nan 8.280 nan 0.000 0.465 121 G N 4.290 112.858 108.800 -0.387 0.000 2.679 121 G HA2 -0.341 3.627 3.960 0.012 0.000 0.217 121 G HA3 -0.341 3.627 3.960 0.012 0.000 0.217 121 G C 1.013 175.794 174.900 -0.199 0.000 1.267 121 G CA 0.949 45.892 45.100 -0.261 0.000 0.799 121 G HN 0.654 nan 8.290 nan 0.000 0.606 122 D N -0.278 119.932 120.400 -0.316 0.000 2.271 122 D HA -0.052 4.595 4.640 0.012 0.000 0.207 122 D C 2.630 179.058 176.300 0.213 0.000 0.983 122 D CA 1.303 55.319 54.000 0.026 0.000 0.878 122 D CB -0.318 40.558 40.800 0.127 0.000 0.920 122 D HN 0.294 nan 8.370 nan 0.000 0.479 123 T N -0.564 114.140 114.554 0.249 0.000 2.809 123 T HA -0.061 4.296 4.350 0.012 0.000 0.260 123 T C 1.992 176.946 174.700 0.423 0.000 1.039 123 T CA 1.340 63.680 62.100 0.400 0.000 1.141 123 T CB -0.300 68.784 68.868 0.360 0.000 0.869 123 T HN 0.127 nan 8.240 nan 0.000 0.437 124 T N 2.832 117.539 114.554 0.256 0.000 2.746 124 T HA 0.024 4.381 4.350 0.012 0.000 0.267 124 T C 1.977 176.881 174.700 0.339 0.000 1.039 124 T CA 0.878 63.134 62.100 0.261 0.000 1.142 124 T CB -0.486 68.452 68.868 0.117 0.000 0.866 124 T HN 0.231 nan 8.240 nan 0.000 0.444 125 L N -0.835 120.544 121.223 0.260 0.000 2.079 125 L HA -0.111 4.236 4.340 0.012 0.000 0.210 125 L C 2.415 179.452 176.870 0.278 0.000 1.081 125 L CA 1.423 56.401 54.840 0.231 0.000 0.752 125 L CB -0.470 41.696 42.059 0.179 0.000 0.896 125 L HN 0.411 nan 8.230 nan 0.000 0.433 126 W N 0.132 121.574 121.300 0.237 0.000 2.363 126 W HA -0.253 4.415 4.660 0.012 0.000 0.296 126 W C 2.477 179.146 176.519 0.250 0.000 1.212 126 W CA 1.243 58.718 57.345 0.216 0.000 1.260 126 W CB -0.307 29.298 29.460 0.241 0.000 1.131 126 W HN 0.245 nan 8.180 nan 0.000 0.530 127 W N 0.793 122.263 121.300 0.284 0.000 2.358 127 W HA -0.250 4.417 4.660 0.012 0.000 0.303 127 W C 1.763 178.254 176.519 -0.046 0.000 1.208 127 W CA 1.582 59.002 57.345 0.126 0.000 1.274 127 W CB -0.528 29.118 29.460 0.311 0.000 1.138 127 W HN -0.192 nan 8.180 nan 0.000 0.515 128 I N 1.218 121.878 120.570 0.151 0.000 2.163 128 I HA -0.331 3.847 4.170 0.012 0.000 0.243 128 I C 2.452 178.534 176.117 -0.060 0.000 1.085 128 I CA 1.608 62.942 61.300 0.057 0.000 1.347 128 I CB -1.548 36.528 38.000 0.127 0.000 1.044 128 I HN 0.161 nan 8.210 nan 0.000 0.408 129 Q N 0.463 120.172 119.800 -0.152 0.000 2.077 129 Q HA -0.212 4.135 4.340 0.012 0.000 0.206 129 Q C 2.426 178.303 176.000 -0.204 0.000 0.989 129 Q CA 2.159 57.824 55.803 -0.230 0.000 0.853 129 Q CB -0.244 28.219 28.738 -0.459 0.000 0.907 129 Q HN 0.580 nan 8.270 nan 0.000 0.418 130 A N 0.663 123.146 122.820 -0.561 0.000 1.858 130 A HA -0.210 4.118 4.320 0.012 0.000 0.216 130 A C 2.065 179.578 177.584 -0.118 0.000 1.190 130 A CA 1.451 53.251 52.037 -0.395 0.000 0.617 130 A CB -0.534 17.949 19.000 -0.862 0.000 0.827 130 A HN 0.282 nan 8.150 nan 0.000 0.443 131 M N -0.260 119.153 119.600 -0.311 0.000 2.126 131 M HA -0.177 4.311 4.480 0.012 0.000 0.259 131 M C 2.610 178.936 176.300 0.044 0.000 1.073 131 M CA 2.470 57.670 55.300 -0.168 0.000 1.103 131 M CB -0.908 31.573 32.600 -0.198 0.000 1.284 131 M HN 0.715 nan 8.290 nan 0.000 0.420 132 T N -1.629 112.960 114.554 0.058 0.000 2.685 132 T HA -0.173 4.184 4.350 0.012 0.000 0.268 132 T C 1.817 176.514 174.700 -0.005 0.000 1.034 132 T CA 1.726 63.874 62.100 0.080 0.000 1.149 132 T CB -1.633 67.326 68.868 0.151 0.000 0.860 132 T HN 0.545 nan 8.240 nan 0.000 0.449 133 G N 0.323 109.128 108.800 0.008 0.000 2.440 133 G HA2 -0.132 3.835 3.960 0.012 0.000 0.218 133 G HA3 -0.132 3.835 3.960 0.012 0.000 0.218 133 G C 1.290 176.178 174.900 -0.019 0.000 1.154 133 G CA 0.742 45.738 45.100 -0.174 0.000 0.767 133 G HN 0.502 nan 8.290 nan 0.000 0.552 134 F N 2.477 122.459 119.950 0.053 0.000 2.171 134 F HA 0.097 4.631 4.527 0.012 0.000 0.300 134 F C 2.748 178.678 175.800 0.217 0.000 1.090 134 F CA 1.078 59.148 58.000 0.117 0.000 1.293 134 F CB -0.329 38.587 39.000 -0.139 0.000 1.013 134 F HN 0.227 nan 8.300 nan 0.000 0.486 135 A N 0.321 123.200 122.820 0.098 0.000 1.902 135 A HA -0.210 4.117 4.320 0.012 0.000 0.217 135 A C 2.289 179.929 177.584 0.094 0.000 1.181 135 A CA 1.835 53.941 52.037 0.114 0.000 0.623 135 A CB -0.838 18.227 19.000 0.109 0.000 0.818 135 A HN 0.480 nan 8.150 nan 0.000 0.443 136 M N -1.800 117.789 119.600 -0.018 0.000 2.446 136 M HA -0.065 4.423 4.480 0.012 0.000 0.263 136 M C 1.607 177.915 176.300 0.012 0.000 1.066 136 M CA 0.811 56.115 55.300 0.006 0.000 1.087 136 M CB -0.338 32.238 32.600 -0.040 0.000 1.406 136 M HN 0.440 nan 8.290 nan 0.000 0.459 137 F N 0.066 119.839 119.950 -0.295 0.000 2.120 137 F HA -0.234 4.300 4.527 0.012 0.000 0.300 137 F C 1.656 177.133 175.800 -0.539 0.000 1.095 137 F CA 1.884 59.559 58.000 -0.542 0.000 1.249 137 F CB -0.482 37.851 39.000 -1.112 0.000 0.995 137 F HN 0.051 nan 8.300 nan 0.000 0.480 138 F N -1.266 118.735 119.950 0.083 0.000 2.243 138 F HA 0.017 4.551 4.527 0.012 0.000 0.287 138 F C 2.229 178.037 175.800 0.012 0.000 1.067 138 F CA 0.486 58.496 58.000 0.018 0.000 1.304 138 F CB -1.126 37.832 39.000 -0.070 0.000 1.087 138 F HN -0.262 nan 8.300 nan 0.000 0.513 139 L N 0.350 121.685 121.223 0.187 0.000 1.989 139 L HA -0.147 4.200 4.340 0.012 0.000 0.211 139 L C 2.767 179.644 176.870 0.012 0.000 1.071 139 L CA 1.683 56.562 54.840 0.065 0.000 0.749 139 L CB -1.553 40.533 42.059 0.044 0.000 0.890 139 L HN 0.342 nan 8.230 nan 0.000 0.431 140 G N -0.943 107.881 108.800 0.040 0.000 2.418 140 G HA2 -0.231 3.737 3.960 0.012 0.000 0.217 140 G HA3 -0.231 3.737 3.960 0.012 0.000 0.217 140 G C 1.733 176.440 174.900 -0.323 0.000 1.158 140 G CA 0.898 45.917 45.100 -0.136 0.000 0.771 140 G HN 0.341 nan 8.290 nan 0.000 0.545 141 S N 0.002 115.662 115.700 -0.066 0.000 2.383 141 S HA -0.141 4.336 4.470 0.012 0.000 0.229 141 S C 2.517 177.089 174.600 -0.046 0.000 1.030 141 S CA 1.224 59.421 58.200 -0.006 0.000 1.002 141 S CB -0.279 63.065 63.200 0.240 0.000 0.829 141 S HN 0.214 nan 8.310 nan 0.000 0.467 142 V N 1.401 121.307 119.914 -0.013 0.000 2.220 142 V HA -0.236 3.892 4.120 0.012 0.000 0.246 142 V C 2.269 178.357 176.094 -0.011 0.000 1.049 142 V CA 2.393 64.698 62.300 0.007 0.000 1.003 142 V CB -0.935 30.878 31.823 -0.018 0.000 0.634 142 V HN 0.532 nan 8.190 nan 0.000 0.444 143 H N 0.144 119.104 119.070 -0.184 0.000 2.319 143 H HA -0.181 4.382 4.556 0.012 0.000 0.297 143 H C 2.011 177.216 175.328 -0.204 0.000 1.097 143 H CA 2.185 58.128 56.048 -0.175 0.000 1.285 143 H CB -0.493 29.174 29.762 -0.157 0.000 1.368 143 H HN 0.321 nan 8.280 nan 0.000 0.495 144 L N -1.064 119.838 121.223 -0.534 0.000 2.127 144 L HA -0.215 4.132 4.340 0.012 0.000 0.211 144 L C 2.178 178.806 176.870 -0.403 0.000 1.089 144 L CA 1.464 55.833 54.840 -0.786 0.000 0.757 144 L CB -0.515 40.585 42.059 -1.598 0.000 0.899 144 L HN 0.335 nan 8.230 nan 0.000 0.434 145 Y N 0.151 120.305 120.300 -0.243 0.000 2.314 145 Y HA -0.183 4.374 4.550 0.012 0.000 0.293 145 Y C 2.208 178.087 175.900 -0.036 0.000 1.129 145 Y CA 1.037 59.151 58.100 0.023 0.000 1.201 145 Y CB 0.082 38.611 38.460 0.114 0.000 0.999 145 Y HN -0.014 nan 8.280 nan 0.000 0.541 146 I N -0.520 120.017 120.570 -0.056 0.000 2.133 146 I HA -0.321 3.857 4.170 0.012 0.000 0.238 146 I C 2.264 178.281 176.117 -0.167 0.000 1.074 146 I CA 1.348 62.590 61.300 -0.097 0.000 1.342 146 I CB -0.799 37.202 38.000 0.001 0.000 1.053 146 I HN 0.132 nan 8.210 nan 0.000 0.404 147 M N -0.684 118.791 119.600 -0.208 0.000 2.143 147 M HA -0.286 4.202 4.480 0.012 0.000 0.258 147 M C 2.362 178.561 176.300 -0.168 0.000 1.071 147 M CA 1.865 57.048 55.300 -0.194 0.000 1.088 147 M CB -1.432 30.991 32.600 -0.296 0.000 1.360 147 M HN 0.368 nan 8.290 nan 0.000 0.404 148 M N -0.016 119.462 119.600 -0.203 0.000 2.132 148 M HA -0.145 4.342 4.480 0.012 0.000 0.263 148 M C 1.694 177.860 176.300 -0.223 0.000 1.065 148 M CA 1.997 57.194 55.300 -0.173 0.000 1.122 148 M CB -0.135 32.387 32.600 -0.130 0.000 1.365 148 M HN 0.438 nan 8.290 nan 0.000 0.411 149 T N -2.727 111.620 114.554 -0.346 0.000 3.086 149 T HA 0.154 4.512 4.350 0.012 0.000 0.250 149 T C 0.755 175.351 174.700 -0.173 0.000 1.074 149 T CA -0.090 61.819 62.100 -0.319 0.000 0.988 149 T CB 0.141 68.678 68.868 -0.550 0.000 0.988 149 T HN 0.525 nan 8.240 nan 0.000 0.530 150 Q N 0.938 120.655 119.800 -0.139 0.000 2.248 150 Q HA 0.207 4.555 4.340 0.012 0.000 0.324 150 Q C -2.049 173.901 176.000 -0.083 0.000 0.867 150 Q CA -1.444 54.304 55.803 -0.091 0.000 1.101 150 Q CB 1.541 30.234 28.738 -0.074 0.000 1.328 150 Q HN 0.316 nan 8.270 nan 0.000 0.408 151 P HA -0.248 nan 4.420 nan 0.000 0.219 151 P C 1.148 178.428 177.300 -0.033 0.000 1.146 151 P CA 1.352 64.423 63.100 -0.048 0.000 0.808 151 P CB 0.265 31.946 31.700 -0.031 0.000 0.779 152 Q N 0.893 120.649 119.800 -0.074 0.000 2.482 152 Q HA -0.015 4.332 4.340 0.012 0.000 0.209 152 Q C 0.697 176.674 176.000 -0.038 0.000 0.961 152 Q CA 1.203 56.955 55.803 -0.086 0.000 0.945 152 Q CB -1.216 27.284 28.738 -0.398 0.000 1.012 152 Q HN 0.268 nan 8.270 nan 0.000 0.515 153 T N -1.486 113.031 114.554 -0.062 0.000 3.248 153 T HA 0.399 4.756 4.350 0.012 0.000 0.271 153 T C 0.227 174.941 174.700 0.023 0.000 1.005 153 T CA -0.638 61.420 62.100 -0.071 0.000 0.902 153 T CB -0.109 68.642 68.868 -0.195 0.000 1.102 153 T HN 0.076 nan 8.240 nan 0.000 0.548 154 I N 1.644 122.245 120.570 0.053 0.000 2.359 154 I HA 0.827 5.004 4.170 0.012 0.000 0.294 154 I C 0.839 177.029 176.117 0.122 0.000 0.987 154 I CA -0.805 60.541 61.300 0.078 0.000 1.225 154 I CB 0.403 38.437 38.000 0.055 0.000 1.366 154 I HN 0.510 nan 8.210 nan 0.000 0.466 155 G N 6.933 115.828 108.800 0.158 0.000 2.328 155 G HA2 0.281 4.248 3.960 0.012 0.000 0.299 155 G HA3 0.281 4.248 3.960 0.012 0.000 0.299 155 G C -2.720 172.318 174.900 0.230 0.000 1.435 155 G CA -0.480 44.729 45.100 0.182 0.000 0.865 155 G HN 0.285 nan 8.290 nan 0.000 0.601 156 P HA -0.065 nan 4.420 nan 0.000 0.216 156 P C 1.787 179.216 177.300 0.215 0.000 1.150 156 P CA 1.495 64.703 63.100 0.181 0.000 0.837 156 P CB 0.293 32.060 31.700 0.110 0.000 0.786 157 V N 0.490 120.559 119.914 0.258 0.000 2.283 157 V HA -0.134 3.993 4.120 0.012 0.000 0.239 157 V C 2.800 179.083 176.094 0.315 0.000 1.035 157 V CA 2.185 64.666 62.300 0.303 0.000 1.018 157 V CB -1.545 30.545 31.823 0.445 0.000 0.658 157 V HN 0.114 nan 8.190 nan 0.000 0.459 158 S N 0.691 116.571 115.700 0.299 0.000 2.359 158 S HA -0.248 4.229 4.470 0.012 0.000 0.223 158 S C 2.207 176.965 174.600 0.264 0.000 1.039 158 S CA 2.062 60.421 58.200 0.266 0.000 1.042 158 S CB -0.494 62.809 63.200 0.171 0.000 0.915 158 S HN 0.562 nan 8.310 nan 0.000 0.439 159 S N 1.532 117.362 115.700 0.217 0.000 2.370 159 S HA -0.083 4.394 4.470 0.012 0.000 0.226 159 S C 2.171 176.869 174.600 0.162 0.000 1.033 159 S CA 1.269 59.555 58.200 0.143 0.000 1.011 159 S CB -0.410 62.862 63.200 0.120 0.000 0.852 159 S HN 0.503 nan 8.310 nan 0.000 0.457 160 S N 0.848 116.716 115.700 0.279 0.000 2.423 160 S HA 0.004 4.482 4.470 0.012 0.000 0.231 160 S C 1.438 176.123 174.600 0.142 0.000 1.014 160 S CA 0.658 58.991 58.200 0.223 0.000 0.965 160 S CB -0.330 62.981 63.200 0.185 0.000 0.785 160 S HN 0.544 nan 8.310 nan 0.000 0.495 161 F N 2.795 122.775 119.950 0.050 0.000 2.084 161 F HA -0.015 4.520 4.527 0.012 0.000 0.296 161 F C 2.392 178.214 175.800 0.037 0.000 1.111 161 F CA 1.480 59.489 58.000 0.015 0.000 1.224 161 F CB -0.461 38.588 39.000 0.081 0.000 0.991 161 F HN 0.011 nan 8.300 nan 0.000 0.471 162 R N -0.056 120.453 120.500 0.014 0.000 2.073 162 R HA -0.240 4.108 4.340 0.012 0.000 0.234 162 R C 2.284 178.581 176.300 -0.006 0.000 1.134 162 R CA 1.995 58.073 56.100 -0.037 0.000 0.952 162 R CB -0.578 29.784 30.300 0.102 0.000 0.850 162 R HN 0.373 nan 8.270 nan 0.000 0.433 163 M N 0.022 119.658 119.600 0.059 0.000 2.089 163 M HA -0.170 4.317 4.480 0.012 0.000 0.257 163 M C 1.573 177.918 176.300 0.075 0.000 1.071 163 M CA 1.864 57.236 55.300 0.120 0.000 1.096 163 M CB 0.017 32.628 32.600 0.018 0.000 1.330 163 M HN 0.127 nan 8.290 nan 0.000 0.403 164 V N -1.964 117.890 119.914 -0.101 0.000 2.599 164 V HA 0.010 4.137 4.120 0.012 0.000 0.237 164 V C 2.039 177.922 176.094 -0.351 0.000 1.081 164 V CA 1.390 63.550 62.300 -0.232 0.000 1.107 164 V CB -0.457 31.195 31.823 -0.284 0.000 0.808 164 V HN 0.428 nan 8.190 nan 0.000 0.486 165 S N 0.093 115.539 115.700 -0.423 0.000 2.447 165 S HA -0.121 4.356 4.470 0.012 0.000 0.233 165 S C 1.459 175.898 174.600 -0.269 0.000 1.006 165 S CA 1.145 59.070 58.200 -0.458 0.000 0.957 165 S CB -0.198 62.410 63.200 -0.987 0.000 0.773 165 S HN 0.651 nan 8.310 nan 0.000 0.507 166 E N -0.865 119.189 120.200 -0.243 0.000 2.501 166 E HA 0.071 4.428 4.350 0.012 0.000 0.201 166 E C -0.844 175.876 176.600 0.199 0.000 1.016 166 E CA -0.394 56.001 56.400 -0.008 0.000 0.920 166 E CB 0.158 29.817 29.700 -0.070 0.000 1.023 166 E HN 0.484 nan 8.360 nan 0.000 0.474 167 W N 0.548 121.839 121.300 -0.016 0.000 5.963 167 W HA -0.247 4.421 4.660 0.012 0.000 0.400 167 W C 1.040 177.460 176.519 -0.166 0.000 1.530 167 W CA 0.124 57.450 57.345 -0.032 0.000 1.004 167 W CB -1.585 27.824 29.460 -0.085 0.000 2.706 167 W HN 0.245 nan 8.180 nan 0.000 1.495 168 M N -0.143 119.496 119.600 0.065 0.000 2.501 168 M HA -0.026 4.462 4.480 0.012 0.000 0.261 168 M C 2.338 178.679 176.300 0.068 0.000 1.129 168 M CA 1.001 56.275 55.300 -0.043 0.000 1.126 168 M CB -1.134 31.459 32.600 -0.013 0.000 1.359 168 M HN 0.572 nan 8.290 nan 0.000 0.471 169 W N 3.058 124.501 121.300 0.238 0.000 2.325 169 W HA -0.129 4.538 4.660 0.012 0.000 0.299 169 W C -1.182 175.576 176.519 0.399 0.000 1.215 169 W CA 1.201 58.806 57.345 0.433 0.000 1.244 169 W CB -2.773 26.802 29.460 0.191 0.000 1.140 169 W HN 0.192 nan 8.180 nan 0.000 0.523 170 P HA -0.230 nan 4.420 nan 0.000 0.215 170 P C 2.348 179.528 177.300 -0.200 0.000 1.157 170 P CA 1.793 64.503 63.100 -0.651 0.000 0.863 170 P CB -0.432 30.728 31.700 -0.901 0.000 0.787 171 L N -1.508 119.589 121.223 -0.211 0.000 1.989 171 L HA -0.212 4.135 4.340 0.012 0.000 0.211 171 L C 2.854 179.674 176.870 -0.083 0.000 1.071 171 L CA 1.888 56.626 54.840 -0.170 0.000 0.749 171 L CB -1.056 40.844 42.059 -0.266 0.000 0.890 171 L HN -0.180 nan 8.230 nan 0.000 0.431 172 Y N -0.389 119.914 120.300 0.005 0.000 2.151 172 Y HA -0.313 4.244 4.550 0.012 0.000 0.284 172 Y C 2.349 178.227 175.900 -0.038 0.000 1.166 172 Y CA 1.746 59.857 58.100 0.018 0.000 1.163 172 Y CB -0.796 37.767 38.460 0.172 0.000 0.974 172 Y HN 0.233 nan 8.280 nan 0.000 0.511 173 L N -0.725 120.558 121.223 0.100 0.000 2.012 173 L HA -0.197 4.151 4.340 0.012 0.000 0.210 173 L C 2.268 179.183 176.870 0.076 0.000 1.073 173 L CA 1.580 56.334 54.840 -0.144 0.000 0.748 173 L CB -0.957 41.061 42.059 -0.068 0.000 0.891 173 L HN 0.046 nan 8.230 nan 0.000 0.431 174 V N -0.852 119.098 119.914 0.061 0.000 2.307 174 V HA -0.238 3.889 4.120 0.012 0.000 0.245 174 V C 2.428 178.591 176.094 0.114 0.000 1.045 174 V CA 1.511 63.857 62.300 0.078 0.000 1.024 174 V CB -0.742 31.086 31.823 0.009 0.000 0.651 174 V HN 0.485 nan 8.190 nan 0.000 0.449 175 L N -0.003 121.259 121.223 0.064 0.000 2.127 175 L HA -0.160 4.187 4.340 0.012 0.000 0.211 175 L C 2.172 179.074 176.870 0.053 0.000 1.089 175 L CA 1.818 56.687 54.840 0.048 0.000 0.757 175 L CB -0.747 41.318 42.059 0.011 0.000 0.899 175 L HN 0.320 nan 8.230 nan 0.000 0.434 176 L N -1.125 120.129 121.223 0.053 0.000 1.989 176 L HA -0.210 4.138 4.340 0.012 0.000 0.211 176 L C 2.230 179.050 176.870 -0.084 0.000 1.071 176 L CA 2.012 56.824 54.840 -0.046 0.000 0.749 176 L CB -0.862 41.116 42.059 -0.135 0.000 0.890 176 L HN 0.221 nan 8.230 nan 0.000 0.431 177 F N -0.291 119.638 119.950 -0.036 0.000 2.186 177 F HA -0.100 4.434 4.527 0.012 0.000 0.299 177 F C 2.418 178.227 175.800 0.015 0.000 1.090 177 F CA 1.253 59.246 58.000 -0.012 0.000 1.307 177 F CB -1.141 37.851 39.000 -0.013 0.000 1.019 177 F HN 0.220 nan 8.300 nan 0.000 0.489 178 A N -0.189 122.747 122.820 0.194 0.000 1.828 178 A HA -0.181 4.146 4.320 0.012 0.000 0.215 178 A C 2.340 179.987 177.584 0.104 0.000 1.203 178 A CA 1.886 54.000 52.037 0.129 0.000 0.614 178 A CB -1.441 17.609 19.000 0.085 0.000 0.844 178 A HN 0.193 nan 8.150 nan 0.000 0.445 179 V N -0.105 119.845 119.914 0.059 0.000 2.568 179 V HA -0.180 3.948 4.120 0.012 0.000 0.253 179 V C 2.075 178.215 176.094 0.078 0.000 1.072 179 V CA 2.049 64.383 62.300 0.057 0.000 1.084 179 V CB -0.362 31.467 31.823 0.010 0.000 0.676 179 V HN 0.562 nan 8.190 nan 0.000 0.469 180 I N -0.746 119.846 120.570 0.036 0.000 2.400 180 I HA -0.077 4.100 4.170 0.012 0.000 0.248 180 I C 2.147 178.300 176.117 0.059 0.000 1.109 180 I CA 1.615 62.923 61.300 0.014 0.000 1.425 180 I CB -0.362 37.595 38.000 -0.073 0.000 1.094 180 I HN 0.288 nan 8.210 nan 0.000 0.425 181 L N -0.131 121.144 121.223 0.087 0.000 2.027 181 L HA -0.263 4.085 4.340 0.012 0.000 0.206 181 L C 2.622 179.563 176.870 0.119 0.000 1.074 181 L CA 1.539 56.441 54.840 0.104 0.000 0.745 181 L CB -0.947 41.191 42.059 0.131 0.000 0.898 181 L HN 0.318 nan 8.230 nan 0.000 0.433 182 H N -0.048 119.049 119.070 0.046 0.000 2.253 182 H HA -0.158 4.406 4.556 0.012 0.000 0.296 182 H C 2.119 177.476 175.328 0.049 0.000 1.074 182 H CA 2.087 58.157 56.048 0.038 0.000 1.263 182 H CB -0.431 29.349 29.762 0.030 0.000 1.363 182 H HN 0.223 nan 8.280 nan 0.000 0.489 183 G N -0.862 108.052 108.800 0.190 0.000 2.446 183 G HA2 -0.339 3.628 3.960 0.012 0.000 0.217 183 G HA3 -0.339 3.628 3.960 0.012 0.000 0.217 183 G C 1.981 176.928 174.900 0.079 0.000 1.168 183 G CA 1.595 46.764 45.100 0.116 0.000 0.771 183 G HN 0.605 nan 8.290 nan 0.000 0.551 184 S N -0.007 115.742 115.700 0.081 0.000 2.387 184 S HA -0.033 4.445 4.470 0.012 0.000 0.226 184 S C 2.286 176.963 174.600 0.128 0.000 1.026 184 S CA 1.315 59.573 58.200 0.098 0.000 0.972 184 S CB -0.346 62.902 63.200 0.080 0.000 0.814 184 S HN 0.107 nan 8.310 nan 0.000 0.477 185 V N 2.385 122.359 119.914 0.099 0.000 2.358 185 V HA 0.004 4.132 4.120 0.012 0.000 0.246 185 V C 2.932 179.114 176.094 0.147 0.000 1.047 185 V CA 1.749 64.137 62.300 0.147 0.000 1.035 185 V CB -1.635 30.240 31.823 0.086 0.000 0.658 185 V HN 0.650 nan 8.190 nan 0.000 0.452 186 G N -0.370 108.441 108.800 0.017 0.000 2.432 186 G HA2 -0.200 3.768 3.960 0.012 0.000 0.219 186 G HA3 -0.200 3.768 3.960 0.012 0.000 0.219 186 G C 1.595 176.547 174.900 0.086 0.000 1.135 186 G CA 0.858 45.954 45.100 -0.007 0.000 0.767 186 G HN 0.456 nan 8.290 nan 0.000 0.550 187 L N -1.057 120.247 121.223 0.135 0.000 2.044 187 L HA 0.001 4.348 4.340 0.012 0.000 0.205 187 L C 2.557 179.564 176.870 0.228 0.000 1.075 187 L CA 1.176 56.133 54.840 0.195 0.000 0.747 187 L CB -0.540 41.635 42.059 0.193 0.000 0.903 187 L HN 0.319 nan 8.230 nan 0.000 0.435 188 Y N 1.041 121.413 120.300 0.120 0.000 2.097 188 Y HA -0.328 4.230 4.550 0.013 0.000 0.282 188 Y C 2.808 178.763 175.900 0.091 0.000 1.152 188 Y CA 1.812 59.982 58.100 0.118 0.000 1.136 188 Y CB -0.416 38.096 38.460 0.086 0.000 0.975 188 Y HN -0.040 nan 8.280 nan 0.000 0.498 189 R N -0.353 120.013 120.500 -0.225 0.000 2.096 189 R HA -0.166 4.181 4.340 0.012 0.000 0.235 189 R C 2.186 178.325 176.300 -0.269 0.000 1.127 189 R CA 1.481 57.368 56.100 -0.354 0.000 0.968 189 R CB -0.534 29.726 30.300 -0.067 0.000 0.861 189 R HN 0.446 nan 8.270 nan 0.000 0.440 190 L N 0.447 121.615 121.223 -0.091 0.000 2.079 190 L HA -0.148 4.199 4.340 0.012 0.000 0.210 190 L C 2.203 178.901 176.870 -0.286 0.000 1.081 190 L CA 2.085 56.902 54.840 -0.038 0.000 0.752 190 L CB -0.733 41.440 42.059 0.190 0.000 0.896 190 L HN 0.260 nan 8.230 nan 0.000 0.433 191 A N -1.207 121.513 122.820 -0.167 0.000 1.897 191 A HA -0.106 4.221 4.320 0.012 0.000 0.215 191 A C 2.163 179.545 177.584 -0.337 0.000 1.181 191 A CA 1.775 53.706 52.037 -0.176 0.000 0.620 191 A CB -0.931 18.224 19.000 0.258 0.000 0.821 191 A HN 0.360 nan 8.150 nan 0.000 0.443 192 V N -1.520 118.177 119.914 -0.362 0.000 3.041 192 V HA -0.052 4.075 4.120 0.012 0.000 0.260 192 V C 2.105 177.964 176.094 -0.392 0.000 1.105 192 V CA 2.110 64.209 62.300 -0.335 0.000 1.125 192 V CB -0.815 30.780 31.823 -0.380 0.000 0.730 192 V HN 0.581 nan 8.190 nan 0.000 0.479 193 K N -0.168 119.924 120.400 -0.513 0.000 2.103 193 K HA -0.095 4.232 4.320 0.012 0.000 0.204 193 K C 1.644 177.712 176.600 -0.886 0.000 1.052 193 K CA 1.877 57.750 56.287 -0.689 0.000 0.945 193 K CB -0.284 31.729 32.500 -0.812 0.000 0.722 193 K HN 0.607 nan 8.250 nan 0.000 0.443 194 W N 0.033 120.939 121.300 -0.657 0.000 3.107 194 W HA 0.335 5.001 4.660 0.011 0.000 0.293 194 W C 0.811 176.944 176.519 -0.644 0.000 1.239 194 W CA 0.093 56.998 57.345 -0.734 0.000 1.653 194 W CB 0.467 29.186 29.460 -1.234 0.000 1.068 194 W HN 0.283 nan 8.180 nan 0.000 0.615 195 G N 0.592 109.144 108.800 -0.414 0.000 2.283 195 G HA2 -0.305 3.663 3.960 0.012 0.000 0.280 195 G HA3 -0.305 3.663 3.960 0.012 0.000 0.280 195 G C 0.732 175.529 174.900 -0.172 0.000 1.029 195 G CA 0.311 45.272 45.100 -0.233 0.000 0.840 195 G HN 0.271 nan 8.290 nan 0.000 0.505 196 W N -0.732 120.376 121.300 -0.319 0.000 2.325 196 W HA -0.000 4.667 4.660 0.012 0.000 0.299 196 W C 1.586 177.786 176.519 -0.532 0.000 1.215 196 W CA 1.375 58.375 57.345 -0.574 0.000 1.244 196 W CB -0.789 28.019 29.460 -1.087 0.000 1.140 196 W HN 0.477 nan 8.180 nan 0.000 0.523 197 F N 0.143 120.261 119.950 0.280 0.000 2.708 197 F HA 0.166 4.701 4.527 0.013 0.000 0.300 197 F C 1.309 177.179 175.800 0.117 0.000 1.118 197 F CA -1.010 57.098 58.000 0.180 0.000 1.307 197 F CB -0.924 38.180 39.000 0.175 0.000 0.986 197 F HN -0.313 nan 8.300 nan 0.000 0.522 198 D N 1.153 121.654 120.400 0.169 0.000 2.095 198 D HA 0.004 4.651 4.640 0.012 0.000 0.192 198 D C 2.059 178.430 176.300 0.119 0.000 0.990 198 D CA 2.051 56.121 54.000 0.117 0.000 0.836 198 D CB -0.613 40.220 40.800 0.055 0.000 0.979 198 D HN 0.360 nan 8.370 nan 0.000 0.447 199 G N 0.277 109.143 108.800 0.109 0.000 2.539 199 G HA2 -0.336 3.632 3.960 0.012 0.000 0.256 199 G HA3 -0.336 3.632 3.960 0.012 0.000 0.256 199 G C 0.518 175.459 174.900 0.068 0.000 1.233 199 G CA 0.391 45.547 45.100 0.094 0.000 0.936 199 G HN 0.341 nan 8.290 nan 0.000 0.571 200 E N 0.207 120.443 120.200 0.061 0.000 2.447 200 E HA 0.198 4.556 4.350 0.012 0.000 0.195 200 E C 1.080 177.706 176.600 0.045 0.000 1.028 200 E CA 1.048 57.476 56.400 0.047 0.000 0.876 200 E CB 0.236 29.960 29.700 0.041 0.000 0.885 200 E HN 0.696 nan 8.360 nan 0.000 0.500 201 T N -1.611 112.975 114.554 0.053 0.000 3.504 201 T HA 0.246 4.603 4.350 0.012 0.000 0.286 201 T C -2.536 172.199 174.700 0.059 0.000 1.530 201 T CA -1.762 60.368 62.100 0.050 0.000 1.652 201 T CB 1.048 69.944 68.868 0.046 0.000 0.895 201 T HN -0.238 nan 8.240 nan 0.000 0.674 202 P HA -0.133 nan 4.420 nan 0.000 0.216 202 P C 1.370 178.709 177.300 0.065 0.000 1.150 202 P CA 1.057 64.194 63.100 0.062 0.000 0.843 202 P CB 0.162 31.887 31.700 0.041 0.000 0.787 203 D N -0.572 119.860 120.400 0.054 0.000 2.117 203 D HA -0.148 4.499 4.640 0.012 0.000 0.197 203 D C 1.752 178.090 176.300 0.064 0.000 0.987 203 D CA 1.218 55.251 54.000 0.056 0.000 0.829 203 D CB -0.120 40.706 40.800 0.044 0.000 0.961 203 D HN 0.279 nan 8.370 nan 0.000 0.460 204 K N 0.087 120.523 120.400 0.060 0.000 2.062 204 K HA -0.042 4.285 4.320 0.012 0.000 0.205 204 K C 2.219 178.865 176.600 0.076 0.000 1.051 204 K CA 0.939 57.261 56.287 0.059 0.000 0.941 204 K CB -0.113 32.417 32.500 0.050 0.000 0.719 204 K HN 0.010 nan 8.250 nan 0.000 0.440 205 T N 1.151 115.760 114.554 0.092 0.000 2.708 205 T HA -0.177 4.180 4.350 0.012 0.000 0.266 205 T C 1.865 176.654 174.700 0.148 0.000 1.037 205 T CA 1.273 63.447 62.100 0.123 0.000 1.146 205 T CB -0.149 68.809 68.868 0.151 0.000 0.865 205 T HN 0.265 nan 8.240 nan 0.000 0.435 206 R N 0.920 121.506 120.500 0.144 0.000 2.081 206 R HA -0.057 4.290 4.340 0.012 0.000 0.235 206 R C 2.639 179.047 176.300 0.180 0.000 1.131 206 R CA 1.439 57.653 56.100 0.189 0.000 0.960 206 R CB -0.500 29.893 30.300 0.154 0.000 0.856 206 R HN 0.379 nan 8.270 nan 0.000 0.436 207 A N 1.404 124.292 122.820 0.114 0.000 1.908 207 A HA -0.208 4.119 4.320 0.012 0.000 0.218 207 A C 1.806 179.429 177.584 0.065 0.000 1.181 207 A CA 1.741 53.823 52.037 0.075 0.000 0.627 207 A CB -0.597 18.436 19.000 0.054 0.000 0.818 207 A HN 0.422 nan 8.150 nan 0.000 0.445 208 N N 0.166 118.913 118.700 0.079 0.000 2.080 208 N HA -0.073 4.674 4.740 0.012 0.000 0.189 208 N C 1.697 177.255 175.510 0.081 0.000 1.036 208 N CA 1.406 54.495 53.050 0.064 0.000 0.846 208 N CB -0.544 37.979 38.487 0.060 0.000 1.015 208 N HN 0.498 nan 8.380 nan 0.000 0.423 209 L N 1.315 122.628 121.223 0.150 0.000 2.187 209 L HA -0.168 4.179 4.340 0.012 0.000 0.213 209 L C 2.140 179.085 176.870 0.125 0.000 1.100 209 L CA 1.171 56.146 54.840 0.225 0.000 0.765 209 L CB -0.260 42.042 42.059 0.405 0.000 0.904 209 L HN 0.187 nan 8.230 nan 0.000 0.437 210 K N 0.197 120.601 120.400 0.006 0.000 2.062 210 K HA -0.137 4.190 4.320 0.012 0.000 0.205 210 K C 2.128 178.651 176.600 -0.128 0.000 1.051 210 K CA 1.104 57.249 56.287 -0.237 0.000 0.941 210 K CB -0.052 32.331 32.500 -0.196 0.000 0.719 210 K HN 0.223 nan 8.250 nan 0.000 0.440 211 K N 0.958 121.331 120.400 -0.044 0.000 2.057 211 K HA -0.123 4.204 4.320 0.012 0.000 0.206 211 K C 2.064 178.657 176.600 -0.011 0.000 1.050 211 K CA 0.813 57.086 56.287 -0.024 0.000 0.935 211 K CB -0.188 32.309 32.500 -0.005 0.000 0.715 211 K HN -0.025 nan 8.250 nan 0.000 0.439 212 L N 2.073 123.301 121.223 0.009 0.000 2.012 212 L HA -0.227 4.121 4.340 0.012 0.000 0.210 212 L C 2.252 179.141 176.870 0.031 0.000 1.073 212 L CA 1.841 56.697 54.840 0.026 0.000 0.748 212 L CB -0.426 41.665 42.059 0.052 0.000 0.891 212 L HN 0.092 nan 8.230 nan 0.000 0.431 213 K N -1.292 119.118 120.400 0.017 0.000 2.001 213 K HA -0.223 4.105 4.320 0.012 0.000 0.214 213 K C 1.873 178.474 176.600 0.002 0.000 1.050 213 K CA 2.392 58.685 56.287 0.010 0.000 0.934 213 K CB -0.496 31.936 32.500 -0.112 0.000 0.718 213 K HN 0.418 nan 8.250 nan 0.000 0.443 214 T N 2.589 117.125 114.554 -0.029 0.000 2.684 214 T HA -0.153 4.205 4.350 0.012 0.000 0.267 214 T C 1.815 176.532 174.700 0.029 0.000 1.036 214 T CA 1.295 63.392 62.100 -0.005 0.000 1.148 214 T CB -0.161 68.696 68.868 -0.018 0.000 0.863 214 T HN 0.113 nan 8.240 nan 0.000 0.436 215 L N 0.758 121.999 121.223 0.030 0.000 1.989 215 L HA -0.102 4.245 4.340 0.012 0.000 0.211 215 L C 2.537 179.463 176.870 0.094 0.000 1.071 215 L CA 1.917 56.787 54.840 0.051 0.000 0.749 215 L CB -1.193 40.880 42.059 0.024 0.000 0.890 215 L HN 0.411 nan 8.230 nan 0.000 0.431 216 M N -0.799 118.852 119.600 0.086 0.000 2.106 216 M HA -0.242 4.245 4.480 0.012 0.000 0.259 216 M C 2.336 178.717 176.300 0.135 0.000 1.068 216 M CA 1.952 57.329 55.300 0.128 0.000 1.100 216 M CB 0.082 32.741 32.600 0.099 0.000 1.351 216 M HN 0.163 nan 8.290 nan 0.000 0.404 217 S N 0.802 116.552 115.700 0.082 0.000 2.348 217 S HA -0.082 4.396 4.470 0.012 0.000 0.221 217 S C 2.064 176.686 174.600 0.038 0.000 1.033 217 S CA 1.309 59.537 58.200 0.047 0.000 1.010 217 S CB -0.647 62.576 63.200 0.038 0.000 0.891 217 S HN 0.703 nan 8.310 nan 0.000 0.442 218 A N 1.504 124.365 122.820 0.068 0.000 1.873 218 A HA -0.146 4.182 4.320 0.012 0.000 0.218 218 A C 1.916 179.553 177.584 0.090 0.000 1.193 218 A CA 1.835 53.914 52.037 0.069 0.000 0.629 218 A CB -1.092 17.959 19.000 0.087 0.000 0.826 218 A HN 0.456 nan 8.150 nan 0.000 0.447 219 F N 0.767 120.717 119.950 0.000 0.000 2.025 219 F HA -0.209 4.325 4.527 0.012 0.000 0.297 219 F C 2.017 177.812 175.800 -0.008 0.000 1.132 219 F CA 2.063 60.071 58.000 0.013 0.000 1.191 219 F CB -0.593 38.431 39.000 0.039 0.000 0.963 219 F HN 0.151 nan 8.300 nan 0.000 0.481 220 L N -0.152 121.008 121.223 -0.106 0.000 2.127 220 L HA -0.256 4.092 4.340 0.012 0.000 0.211 220 L C 2.525 179.236 176.870 -0.266 0.000 1.089 220 L CA 1.292 55.981 54.840 -0.252 0.000 0.757 220 L CB -0.738 41.253 42.059 -0.114 0.000 0.899 220 L HN 0.280 nan 8.230 nan 0.000 0.434 221 I N -1.022 119.415 120.570 -0.221 0.000 2.233 221 I HA -0.220 3.957 4.170 0.012 0.000 0.243 221 I C 2.466 178.439 176.117 -0.241 0.000 1.093 221 I CA 0.893 62.011 61.300 -0.304 0.000 1.380 221 I CB -0.182 37.644 38.000 -0.289 0.000 1.067 221 I HN -0.001 nan 8.210 nan 0.000 0.413 222 V N 0.953 120.764 119.914 -0.171 0.000 2.261 222 V HA -0.293 3.835 4.120 0.012 0.000 0.246 222 V C 2.445 178.442 176.094 -0.163 0.000 1.047 222 V CA 1.791 64.019 62.300 -0.120 0.000 1.015 222 V CB -0.683 31.100 31.823 -0.067 0.000 0.642 222 V HN 0.361 nan 8.190 nan 0.000 0.446 223 L N 1.652 122.693 121.223 -0.304 0.000 1.990 223 L HA -0.113 4.234 4.340 0.012 0.000 0.213 223 L C 2.346 179.122 176.870 -0.157 0.000 1.072 223 L CA 2.665 57.327 54.840 -0.298 0.000 0.755 223 L CB -1.519 40.208 42.059 -0.553 0.000 0.889 223 L HN 0.288 nan 8.230 nan 0.000 0.432 224 G N -0.679 108.014 108.800 -0.178 0.000 2.450 224 G HA2 -0.233 3.735 3.960 0.012 0.000 0.220 224 G HA3 -0.233 3.735 3.960 0.012 0.000 0.220 224 G C 1.660 176.548 174.900 -0.020 0.000 1.130 224 G CA 1.034 46.073 45.100 -0.101 0.000 0.760 224 G HN 0.454 nan 8.290 nan 0.000 0.557 225 L N -0.250 120.942 121.223 -0.052 0.000 2.156 225 L HA 0.092 4.440 4.340 0.012 0.000 0.208 225 L C 2.851 179.804 176.870 0.138 0.000 1.095 225 L CA 0.293 55.165 54.840 0.053 0.000 0.770 225 L CB -0.217 41.856 42.059 0.022 0.000 0.914 225 L HN 0.221 nan 8.230 nan 0.000 0.439 226 L N -1.022 120.233 121.223 0.052 0.000 1.988 226 L HA -0.181 4.166 4.340 0.012 0.000 0.207 226 L C 2.595 179.498 176.870 0.055 0.000 1.071 226 L CA 1.610 56.473 54.840 0.039 0.000 0.744 226 L CB -1.085 40.970 42.059 -0.007 0.000 0.893 226 L HN 0.204 nan 8.230 nan 0.000 0.433 227 T N 0.172 114.761 114.554 0.058 0.000 2.737 227 T HA -0.264 4.093 4.350 0.012 0.000 0.269 227 T C 1.574 176.397 174.700 0.205 0.000 1.040 227 T CA 1.739 63.889 62.100 0.083 0.000 1.142 227 T CB -0.472 68.475 68.868 0.132 0.000 0.861 227 T HN 0.185 nan 8.240 nan 0.000 0.456 228 F N 2.137 122.136 119.950 0.081 0.000 2.026 228 F HA -0.031 4.503 4.527 0.012 0.000 0.296 228 F C 2.536 178.386 175.800 0.084 0.000 1.133 228 F CA 1.519 59.584 58.000 0.108 0.000 1.188 228 F CB -1.107 37.938 39.000 0.076 0.000 0.968 228 F HN 0.178 nan 8.300 nan 0.000 0.476 229 G N -0.319 108.516 108.800 0.058 0.000 2.469 229 G HA2 -0.310 3.658 3.960 0.012 0.000 0.219 229 G HA3 -0.310 3.658 3.960 0.012 0.000 0.219 229 G C 1.817 176.625 174.900 -0.154 0.000 1.150 229 G CA 1.314 46.354 45.100 -0.100 0.000 0.763 229 G HN 0.719 nan 8.290 nan 0.000 0.561 230 A N 0.429 123.177 122.820 -0.121 0.000 1.849 230 A HA -0.103 4.224 4.320 0.012 0.000 0.217 230 A C 2.222 179.667 177.584 -0.231 0.000 1.202 230 A CA 1.883 53.803 52.037 -0.197 0.000 0.629 230 A CB -0.928 17.907 19.000 -0.275 0.000 0.834 230 A HN 0.401 nan 8.150 nan 0.000 0.447 231 Y N -0.139 120.064 120.300 -0.163 0.000 2.207 231 Y HA -0.196 4.361 4.550 0.012 0.000 0.287 231 Y C 2.645 178.399 175.900 -0.244 0.000 1.156 231 Y CA 1.429 59.424 58.100 -0.174 0.000 1.182 231 Y CB -0.797 37.552 38.460 -0.185 0.000 0.979 231 Y HN 0.095 nan 8.280 nan 0.000 0.521 232 V N 0.139 119.915 119.914 -0.230 0.000 2.237 232 V HA -0.342 3.786 4.120 0.012 0.000 0.245 232 V C 2.418 178.357 176.094 -0.258 0.000 1.046 232 V CA 2.233 64.319 62.300 -0.357 0.000 1.007 232 V CB -0.654 30.829 31.823 -0.565 0.000 0.638 232 V HN 0.310 nan 8.190 nan 0.000 0.445 233 K N 0.094 120.365 120.400 -0.215 0.000 2.020 233 K HA -0.270 4.057 4.320 0.012 0.000 0.212 233 K C 2.272 178.791 176.600 -0.135 0.000 1.050 233 K CA 2.015 58.203 56.287 -0.166 0.000 0.929 233 K CB -0.198 32.222 32.500 -0.133 0.000 0.714 233 K HN 0.403 nan 8.250 nan 0.000 0.443 234 K N -0.632 119.700 120.400 -0.112 0.000 2.044 234 K HA -0.152 4.175 4.320 0.012 0.000 0.210 234 K C 2.211 178.762 176.600 -0.081 0.000 1.049 234 K CA 1.514 57.756 56.287 -0.075 0.000 0.927 234 K CB -0.396 32.076 32.500 -0.047 0.000 0.713 234 K HN 0.377 nan 8.250 nan 0.000 0.443 235 G N 1.455 110.202 108.800 -0.088 0.000 2.440 235 G HA2 -0.228 3.739 3.960 0.012 0.000 0.218 235 G HA3 -0.228 3.739 3.960 0.012 0.000 0.218 235 G C 1.391 176.192 174.900 -0.166 0.000 1.154 235 G CA 0.601 45.635 45.100 -0.110 0.000 0.767 235 G HN 0.138 nan 8.290 nan 0.000 0.552 236 L N 0.223 121.339 121.223 -0.178 0.000 2.549 236 L HA 0.065 4.412 4.340 0.012 0.000 0.229 236 L C 2.034 178.823 176.870 -0.135 0.000 1.158 236 L CA 0.605 55.340 54.840 -0.174 0.000 0.842 236 L CB -0.057 41.888 42.059 -0.191 0.000 0.952 236 L HN 0.330 nan 8.230 nan 0.000 0.452 237 E N -0.611 119.514 120.200 -0.126 0.000 2.501 237 E HA 0.044 4.401 4.350 0.012 0.000 0.201 237 E C 0.090 176.623 176.600 -0.113 0.000 1.016 237 E CA -0.110 56.233 56.400 -0.095 0.000 0.920 237 E CB 0.386 30.045 29.700 -0.069 0.000 1.023 237 E HN 0.506 nan 8.360 nan 0.000 0.474 238 Q N 1.262 120.929 119.800 -0.221 0.000 2.810 238 Q HA 0.074 4.421 4.340 0.012 0.000 0.236 238 Q C 0.774 176.584 176.000 -0.317 0.000 1.278 238 Q CA 0.006 55.523 55.803 -0.477 0.000 1.065 238 Q CB 0.343 28.463 28.738 -1.030 0.000 1.364 238 Q HN 0.172 nan 8.270 nan 0.000 0.570 239 T N -3.652 110.857 114.554 -0.075 0.000 3.051 239 T HA -0.037 4.320 4.350 0.012 0.000 0.255 239 T C 0.699 175.456 174.700 0.094 0.000 1.085 239 T CA -0.162 61.940 62.100 0.004 0.000 1.109 239 T CB 0.237 69.108 68.868 0.005 0.000 0.921 239 T HN 0.230 nan 8.240 nan 0.000 0.488 240 D N 4.035 124.545 120.400 0.183 0.000 2.363 240 D HA 0.091 4.738 4.640 0.012 0.000 0.263 240 D C -1.192 175.233 176.300 0.208 0.000 1.258 240 D CA -1.713 52.388 54.000 0.168 0.000 0.907 240 D CB 1.643 42.514 40.800 0.119 0.000 1.107 240 D HN 0.176 nan 8.370 nan 0.000 0.495 241 P HA -0.049 nan 4.420 nan 0.000 0.237 241 P C 0.487 177.831 177.300 0.072 0.000 1.178 241 P CA 0.404 63.577 63.100 0.121 0.000 0.766 241 P CB 0.573 32.327 31.700 0.089 0.000 0.876 242 N N -0.168 118.550 118.700 0.030 0.000 2.353 242 N HA 0.122 4.869 4.740 0.012 0.000 0.185 242 N C 0.772 176.230 175.510 -0.086 0.000 1.098 242 N CA 0.210 53.252 53.050 -0.014 0.000 0.872 242 N CB 0.585 39.065 38.487 -0.013 0.000 0.970 242 N HN 0.297 nan 8.380 nan 0.000 0.467 243 I N 1.063 121.525 120.570 -0.181 0.000 2.353 243 I HA 0.070 4.247 4.170 0.012 0.000 0.293 243 I C -0.050 175.750 176.117 -0.527 0.000 0.992 243 I CA -0.702 60.310 61.300 -0.479 0.000 1.268 243 I CB 1.317 38.743 38.000 -0.958 0.000 1.387 243 I HN -0.231 nan 8.210 nan 0.000 0.478 244 D N 5.568 125.757 120.400 -0.351 0.000 2.494 244 D HA 0.134 4.781 4.640 0.012 0.000 0.217 244 D C 0.554 176.710 176.300 -0.241 0.000 1.153 244 D CA -0.058 53.831 54.000 -0.185 0.000 0.954 244 D CB 0.302 41.107 40.800 0.008 0.000 1.034 244 D HN 0.314 nan 8.370 nan 0.000 0.518 245 Y N 2.211 122.286 120.300 -0.376 0.000 2.242 245 Y HA -0.125 4.432 4.550 0.012 0.000 0.291 245 Y C 2.330 178.049 175.900 -0.301 0.000 1.137 245 Y CA 0.894 58.762 58.100 -0.386 0.000 1.181 245 Y CB -0.266 37.864 38.460 -0.550 0.000 0.989 245 Y HN 0.271 nan 8.280 nan 0.000 0.527 246 K N 0.384 120.524 120.400 -0.433 0.000 2.074 246 K HA -0.215 4.113 4.320 0.012 0.000 0.209 246 K C 0.586 177.065 176.600 -0.202 0.000 1.048 246 K CA 1.911 58.089 56.287 -0.181 0.000 0.926 246 K CB -0.654 31.765 32.500 -0.136 0.000 0.713 246 K HN 0.424 nan 8.250 nan 0.000 0.444 247 Y N -0.965 119.390 120.300 0.091 0.000 2.636 247 Y HA 0.230 4.788 4.550 0.012 0.000 0.260 247 Y C 0.979 176.997 175.900 0.196 0.000 1.177 247 Y CA -0.758 57.436 58.100 0.156 0.000 1.209 247 Y CB -0.177 38.369 38.460 0.144 0.000 1.166 247 Y HN -0.002 nan 8.280 nan 0.000 0.531 248 F N 1.674 121.691 119.950 0.111 0.000 2.069 248 F HA -0.236 4.298 4.527 0.012 0.000 0.298 248 F C 1.807 177.651 175.800 0.074 0.000 1.113 248 F CA 1.889 59.915 58.000 0.044 0.000 1.214 248 F CB -0.119 38.864 39.000 -0.028 0.000 0.978 248 F HN 0.068 nan 8.300 nan 0.000 0.474 249 D N -1.128 119.322 120.400 0.084 0.000 2.144 249 D HA -0.248 4.399 4.640 0.012 0.000 0.199 249 D C 2.060 178.360 176.300 -0.000 0.000 0.984 249 D CA 1.521 55.513 54.000 -0.015 0.000 0.834 249 D CB -0.775 40.096 40.800 0.118 0.000 0.955 249 D HN 0.424 nan 8.370 nan 0.000 0.465 250 Y N 1.926 122.224 120.300 -0.003 0.000 2.181 250 Y HA -0.099 4.458 4.550 0.012 0.000 0.288 250 Y C 0.781 176.657 175.900 -0.040 0.000 1.146 250 Y CA 1.151 59.264 58.100 0.021 0.000 1.164 250 Y CB -0.042 38.489 38.460 0.119 0.000 0.982 250 Y HN -0.246 nan 8.280 nan 0.000 0.515 251 K N 1.645 121.963 120.400 -0.136 0.000 2.715 251 K HA 0.094 4.421 4.320 0.012 0.000 0.248 251 K C 0.481 176.855 176.600 -0.376 0.000 1.276 251 K CA 0.206 56.328 56.287 -0.275 0.000 1.209 251 K CB 0.076 32.520 32.500 -0.092 0.000 1.509 251 K HN 0.445 nan 8.250 nan 0.000 0.261 252 R N -1.045 119.208 120.500 -0.413 0.000 3.246 252 R HA 0.044 4.391 4.340 0.012 0.000 0.144 252 R C 0.396 176.486 176.300 -0.351 0.000 0.772 252 R CA 0.247 56.137 56.100 -0.350 0.000 1.364 252 R CB 0.911 31.041 30.300 -0.285 0.000 1.665 252 R HN 0.072 nan 8.270 nan 0.000 0.520 253 T N 0.569 114.904 114.554 -0.365 0.000 3.460 253 T HA 0.184 4.541 4.350 0.012 0.000 0.304 253 T C -0.738 173.798 174.700 -0.274 0.000 0.991 253 T CA -0.399 61.528 62.100 -0.289 0.000 0.975 253 T CB 0.249 69.047 68.868 -0.117 0.000 1.196 253 T HN 0.248 nan 8.240 nan 0.000 0.490 254 H N 0.494 119.320 119.070 -0.407 0.000 2.756 254 H HA -0.175 4.388 4.556 0.012 0.000 0.315 254 H C 0.453 175.534 175.328 -0.412 0.000 1.210 254 H CA 1.844 57.566 56.048 -0.545 0.000 1.150 254 H CB -2.265 27.377 29.762 -0.201 0.000 1.463 254 H HN 1.017 nan 8.280 nan 0.000 0.427 255 H N 0.000 118.816 119.070 -0.423 0.000 2.539 255 H HA 0.000 4.563 4.556 0.012 0.000 0.296 255 H CA 0.000 nan 56.048 nan 0.000 1.023 255 H CB 0.000 nan 29.762 nan 0.000 1.292 255 H HN 0.000 nan 8.280 nan 0.000 0.496