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 8cpa_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAQHP ELVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTENY GQNPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPNGFAFTH SENRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKNHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVAAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTVNN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.633 177.584 0.082 0.000 1.274 1 A CA 0.000 52.120 52.037 0.139 0.000 0.836 1 A CB 0.000 19.132 19.000 0.220 0.000 0.831 2 R N -1.364 119.180 120.500 0.073 0.000 2.313 2 R HA 0.097 4.438 4.340 0.001 0.000 0.168 2 R C -0.330 175.984 176.300 0.024 0.000 0.478 2 R CA 1.283 57.405 56.100 0.037 0.000 1.210 2 R CB -1.915 28.402 30.300 0.029 0.000 1.102 2 R HN 2.383 nan 8.270 nan 0.000 0.538 3 S N -1.441 114.288 115.700 0.048 0.000 2.558 3 S HA 0.346 4.817 4.470 0.001 0.000 0.277 3 S C 0.695 175.353 174.600 0.097 0.000 1.143 3 S CA -0.252 57.971 58.200 0.039 0.000 0.865 3 S CB 1.340 64.562 63.200 0.037 0.000 1.102 3 S HN 0.641 nan 8.310 nan 0.000 0.454 4 T N 0.162 114.757 114.554 0.068 0.000 2.996 4 T HA -0.097 4.254 4.350 0.001 0.000 0.271 4 T C 1.203 176.089 174.700 0.310 0.000 1.126 4 T CA 1.397 63.594 62.100 0.162 0.000 1.103 4 T CB -0.731 68.165 68.868 0.047 0.000 0.870 4 T HN 0.582 nan 8.240 nan 0.000 0.528 5 N N 1.790 120.615 118.700 0.208 0.000 2.270 5 N HA -0.044 4.697 4.740 0.001 0.000 0.181 5 N C 1.909 177.553 175.510 0.223 0.000 1.016 5 N CA 1.856 55.033 53.050 0.211 0.000 0.870 5 N CB -0.314 38.246 38.487 0.122 0.000 0.979 5 N HN 0.795 nan 8.380 nan 0.000 0.431 6 T N -2.385 112.277 114.554 0.180 0.000 3.122 6 T HA 0.150 4.501 4.350 0.001 0.000 0.250 6 T C 0.428 175.207 174.700 0.133 0.000 1.067 6 T CA -0.530 61.652 62.100 0.137 0.000 0.966 6 T CB -0.634 68.287 68.868 0.087 0.000 1.002 6 T HN -0.019 nan 8.240 nan 0.000 0.542 7 F N 3.206 123.151 119.950 -0.009 0.000 2.459 7 F HA 0.446 4.974 4.527 0.001 0.000 0.346 7 F C 0.311 175.938 175.800 -0.288 0.000 1.128 7 F CA -1.003 56.887 58.000 -0.183 0.000 1.268 7 F CB 0.541 39.371 39.000 -0.282 0.000 1.161 7 F HN 0.000 nan 8.300 nan 0.000 0.583 8 N N 4.814 123.002 118.700 -0.854 0.000 2.462 8 N HA 0.083 4.823 4.740 0.001 0.000 0.242 8 N C -0.190 175.075 175.510 -0.408 0.000 1.010 8 N CA -0.159 52.633 53.050 -0.430 0.000 0.939 8 N CB 0.108 38.430 38.487 -0.274 0.000 1.127 8 N HN 0.578 nan 8.380 nan 0.000 0.509 9 Y N 1.557 121.921 120.300 0.106 0.000 2.561 9 Y HA 0.156 4.706 4.550 0.001 0.000 0.291 9 Y C 1.788 177.717 175.900 0.047 0.000 1.141 9 Y CA 0.542 58.761 58.100 0.200 0.000 1.303 9 Y CB 0.265 38.915 38.460 0.317 0.000 1.015 9 Y HN 0.669 nan 8.280 nan 0.000 0.547 10 A N -0.978 121.884 122.820 0.070 0.000 2.507 10 A HA 0.295 4.615 4.320 0.001 0.000 0.270 10 A C 0.625 178.095 177.584 -0.191 0.000 1.318 10 A CA 0.251 52.255 52.037 -0.055 0.000 0.924 10 A CB -0.146 18.839 19.000 -0.026 0.000 1.061 10 A HN 0.139 nan 8.150 nan 0.000 0.516 11 T N -1.313 113.082 114.554 -0.265 0.000 2.906 11 T HA 0.554 4.904 4.350 0.001 0.000 0.295 11 T C -1.372 172.989 174.700 -0.564 0.000 1.061 11 T CA -0.363 61.494 62.100 -0.404 0.000 1.000 11 T CB 0.576 69.213 68.868 -0.386 0.000 1.103 11 T HN 0.162 nan 8.240 nan 0.000 0.486 12 Y N 3.056 123.204 120.300 -0.253 0.000 2.309 12 Y HA 0.387 4.938 4.550 0.001 0.000 0.327 12 Y C 1.293 176.955 175.900 -0.398 0.000 1.172 12 Y CA -0.118 57.883 58.100 -0.166 0.000 1.280 12 Y CB 0.555 39.081 38.460 0.110 0.000 1.234 12 Y HN 0.518 nan 8.280 nan 0.000 0.512 13 H N -0.246 118.905 119.070 0.135 0.000 2.737 13 H HA 0.361 4.918 4.556 0.001 0.000 0.358 13 H C -0.032 175.261 175.328 -0.058 0.000 1.187 13 H CA -0.544 55.524 56.048 0.033 0.000 1.221 13 H CB 1.859 31.655 29.762 0.057 0.000 1.799 13 H HN 0.659 nan 8.280 nan 0.000 0.568 14 T N -1.739 112.756 114.554 -0.097 0.000 2.810 14 T HA 0.183 4.534 4.350 0.001 0.000 0.277 14 T C 1.652 176.226 174.700 -0.209 0.000 0.973 14 T CA -0.831 60.897 62.100 -0.619 0.000 0.949 14 T CB 0.634 69.192 68.868 -0.516 0.000 1.075 14 T HN 0.415 nan 8.240 nan 0.000 0.537 15 L N 0.077 121.134 121.223 -0.277 0.000 2.046 15 L HA -0.113 4.228 4.340 0.001 0.000 0.208 15 L C 2.411 179.161 176.870 -0.200 0.000 1.077 15 L CA 1.926 56.706 54.840 -0.100 0.000 0.747 15 L CB -0.595 41.357 42.059 -0.179 0.000 0.896 15 L HN 0.760 nan 8.230 nan 0.000 0.432 16 D N -0.237 120.088 120.400 -0.125 0.000 2.117 16 D HA -0.207 4.434 4.640 0.001 0.000 0.197 16 D C 1.979 178.326 176.300 0.079 0.000 0.987 16 D CA 1.260 55.258 54.000 -0.003 0.000 0.829 16 D CB 0.029 40.831 40.800 0.003 0.000 0.961 16 D HN 0.475 nan 8.370 nan 0.000 0.460 17 E N 0.371 120.610 120.200 0.064 0.000 2.077 17 E HA -0.131 4.219 4.350 0.001 0.000 0.193 17 E C 2.388 179.092 176.600 0.173 0.000 0.989 17 E CA 0.511 56.984 56.400 0.123 0.000 0.800 17 E CB 0.008 29.780 29.700 0.120 0.000 0.746 17 E HN 0.327 nan 8.360 nan 0.000 0.452 18 I N 0.323 120.989 120.570 0.160 0.000 2.202 18 I HA -0.260 3.911 4.170 0.001 0.000 0.242 18 I C 2.145 178.484 176.117 0.369 0.000 1.091 18 I CA 0.907 62.323 61.300 0.194 0.000 1.368 18 I CB -0.231 37.853 38.000 0.140 0.000 1.058 18 I HN 0.116 nan 8.210 nan 0.000 0.410 19 Y N 1.131 121.516 120.300 0.142 0.000 2.181 19 Y HA -0.238 4.312 4.550 0.001 0.000 0.288 19 Y C 2.452 178.383 175.900 0.051 0.000 1.146 19 Y CA 0.731 58.907 58.100 0.127 0.000 1.164 19 Y CB -1.095 37.474 38.460 0.181 0.000 0.982 19 Y HN 0.262 nan 8.280 nan 0.000 0.515 20 D N -0.560 119.974 120.400 0.224 0.000 2.117 20 D HA -0.196 4.444 4.640 0.001 0.000 0.197 20 D C 2.158 178.481 176.300 0.038 0.000 0.987 20 D CA 1.015 55.075 54.000 0.099 0.000 0.829 20 D CB -0.896 39.965 40.800 0.102 0.000 0.961 20 D HN 0.317 nan 8.370 nan 0.000 0.460 21 F N 1.356 121.245 119.950 -0.102 0.000 2.120 21 F HA -0.256 4.272 4.527 0.001 0.000 0.300 21 F C 2.322 177.995 175.800 -0.211 0.000 1.095 21 F CA 1.479 59.309 58.000 -0.283 0.000 1.249 21 F CB -0.275 38.392 39.000 -0.554 0.000 0.995 21 F HN -0.150 nan 8.300 nan 0.000 0.480 22 M N 0.176 119.693 119.600 -0.138 0.000 2.080 22 M HA -0.253 4.227 4.480 0.001 0.000 0.260 22 M C 1.854 177.943 176.300 -0.351 0.000 1.068 22 M CA 2.011 57.144 55.300 -0.277 0.000 1.109 22 M CB -0.700 31.811 32.600 -0.148 0.000 1.342 22 M HN 0.127 nan 8.290 nan 0.000 0.405 23 D N 0.528 120.770 120.400 -0.264 0.000 2.117 23 D HA -0.113 4.528 4.640 0.001 0.000 0.197 23 D C 2.105 178.263 176.300 -0.237 0.000 0.987 23 D CA 1.142 55.002 54.000 -0.233 0.000 0.829 23 D CB -0.321 40.383 40.800 -0.160 0.000 0.961 23 D HN 0.353 nan 8.370 nan 0.000 0.460 24 L N 0.278 121.341 121.223 -0.266 0.000 2.013 24 L HA -0.208 4.133 4.340 0.001 0.000 0.212 24 L C 2.524 179.217 176.870 -0.294 0.000 1.073 24 L CA 0.749 55.435 54.840 -0.257 0.000 0.753 24 L CB -0.272 41.623 42.059 -0.273 0.000 0.890 24 L HN 0.084 nan 8.230 nan 0.000 0.432 25 L N -0.889 120.053 121.223 -0.468 0.000 2.056 25 L HA -0.163 4.177 4.340 0.001 0.000 0.207 25 L C 2.299 179.065 176.870 -0.172 0.000 1.078 25 L CA 1.387 56.016 54.840 -0.352 0.000 0.749 25 L CB -0.207 41.510 42.059 -0.570 0.000 0.901 25 L HN -0.081 nan 8.230 nan 0.000 0.433 26 V N -0.254 119.519 119.914 -0.235 0.000 2.427 26 V HA -0.249 3.872 4.120 0.001 0.000 0.248 26 V C 2.693 178.706 176.094 -0.135 0.000 1.051 26 V CA 1.501 63.689 62.300 -0.187 0.000 1.048 26 V CB -1.007 30.684 31.823 -0.221 0.000 0.666 26 V HN 0.587 nan 8.190 nan 0.000 0.456 27 A N -0.918 121.815 122.820 -0.146 0.000 1.930 27 A HA -0.233 4.087 4.320 0.001 0.000 0.217 27 A C 2.140 179.644 177.584 -0.134 0.000 1.175 27 A CA 1.541 53.503 52.037 -0.125 0.000 0.627 27 A CB -0.363 18.564 19.000 -0.121 0.000 0.815 27 A HN 0.610 nan 8.150 nan 0.000 0.443 28 Q N -1.268 118.446 119.800 -0.144 0.000 2.311 28 Q HA -0.029 4.312 4.340 0.001 0.000 0.203 28 Q C -0.082 175.602 176.000 -0.528 0.000 0.954 28 Q CA 0.781 56.428 55.803 -0.262 0.000 0.885 28 Q CB 0.118 28.745 28.738 -0.185 0.000 0.963 28 Q HN 0.776 nan 8.270 nan 0.000 0.471 29 H N -0.627 118.382 119.070 -0.102 0.000 2.616 29 H HA 0.136 4.693 4.556 0.001 0.000 0.229 29 H C -1.891 173.376 175.328 -0.102 0.000 1.418 29 H CA -1.320 54.681 56.048 -0.079 0.000 1.248 29 H CB 1.021 30.743 29.762 -0.066 0.000 1.822 29 H HN 0.147 nan 8.280 nan 0.000 0.522 30 P HA -0.124 nan 4.420 nan 0.000 0.222 30 P C 0.812 178.081 177.300 -0.051 0.000 1.147 30 P CA 1.125 64.188 63.100 -0.062 0.000 0.790 30 P CB 0.594 32.252 31.700 -0.070 0.000 0.780 31 E N -1.563 118.621 120.200 -0.028 0.000 2.463 31 E HA 0.110 4.461 4.350 0.001 0.000 0.193 31 E C 1.291 177.862 176.600 -0.048 0.000 1.041 31 E CA -0.044 56.337 56.400 -0.033 0.000 0.879 31 E CB -0.201 29.489 29.700 -0.017 0.000 0.997 31 E HN 0.131 nan 8.360 nan 0.000 0.478 32 L N -1.190 120.005 121.223 -0.046 0.000 2.653 32 L HA 0.370 4.711 4.340 0.001 0.000 0.230 32 L C -0.189 176.586 176.870 -0.160 0.000 1.055 32 L CA 0.315 55.103 54.840 -0.087 0.000 0.880 32 L CB 1.108 43.153 42.059 -0.024 0.000 1.195 32 L HN -0.081 nan 8.230 nan 0.000 0.492 33 V N 0.278 120.062 119.914 -0.216 0.000 2.735 33 V HA 0.799 4.920 4.120 0.001 0.000 0.310 33 V C -0.965 174.946 176.094 -0.305 0.000 1.061 33 V CA 0.068 62.107 62.300 -0.434 0.000 0.913 33 V CB 2.186 33.618 31.823 -0.651 0.000 1.005 33 V HN 0.422 nan 8.190 nan 0.000 0.428 34 S N 4.916 120.425 115.700 -0.317 0.000 2.595 34 S HA 0.641 5.112 4.470 0.001 0.000 0.281 34 S C -1.057 173.419 174.600 -0.207 0.000 1.117 34 S CA -0.912 57.164 58.200 -0.206 0.000 0.873 34 S CB 2.001 65.131 63.200 -0.116 0.000 1.108 34 S HN 0.783 nan 8.310 nan 0.000 0.477 35 K N 1.746 122.039 120.400 -0.177 0.000 2.265 35 K HA 0.572 4.892 4.320 0.001 0.000 0.267 35 K C -1.368 175.188 176.600 -0.074 0.000 0.994 35 K CA -0.692 55.483 56.287 -0.186 0.000 0.860 35 K CB 0.501 32.802 32.500 -0.332 0.000 1.099 35 K HN 0.713 nan 8.250 nan 0.000 0.448 36 L N 3.284 124.523 121.223 0.027 0.000 2.334 36 L HA 0.421 4.761 4.340 0.001 0.000 0.276 36 L C -0.202 176.784 176.870 0.193 0.000 1.014 36 L CA -0.983 53.925 54.840 0.114 0.000 0.815 36 L CB 1.747 43.904 42.059 0.164 0.000 1.268 36 L HN 0.599 nan 8.230 nan 0.000 0.428 37 Q N 3.063 122.986 119.800 0.205 0.000 2.331 37 Q HA 0.332 4.673 4.340 0.001 0.000 0.257 37 Q C 0.439 176.495 176.000 0.093 0.000 0.957 37 Q CA -0.356 55.564 55.803 0.195 0.000 0.923 37 Q CB 1.391 30.234 28.738 0.175 0.000 1.212 37 Q HN 0.814 nan 8.270 nan 0.000 0.443 38 I N 0.396 120.990 120.570 0.040 0.000 3.956 38 I HA 0.550 4.721 4.170 0.001 0.000 0.333 38 I C 0.510 176.651 176.117 0.040 0.000 1.302 38 I CA -0.026 61.296 61.300 0.037 0.000 1.122 38 I CB 0.582 38.550 38.000 -0.052 0.000 1.013 38 I HN 0.559 nan 8.210 nan 0.000 0.405 39 G N 0.846 109.649 108.800 0.005 0.000 2.321 39 G HA2 0.458 4.419 3.960 0.001 0.000 0.296 39 G HA3 0.458 4.419 3.960 0.001 0.000 0.296 39 G C -1.698 173.180 174.900 -0.038 0.000 1.287 39 G CA -1.036 44.063 45.100 -0.002 0.000 0.846 39 G HN 0.119 nan 8.290 nan 0.000 0.508 40 R N -0.286 120.199 120.500 -0.024 0.000 2.744 40 R HA 0.672 5.013 4.340 0.001 0.000 0.279 40 R C 0.563 176.864 176.300 0.001 0.000 0.977 40 R CA -0.281 55.800 56.100 -0.030 0.000 0.906 40 R CB 2.111 32.392 30.300 -0.031 0.000 1.197 40 R HN 0.896 nan 8.270 nan 0.000 0.463 41 S N 0.912 116.628 115.700 0.025 0.000 2.641 41 S HA -0.013 4.458 4.470 0.001 0.000 0.261 41 S C 1.107 175.759 174.600 0.086 0.000 1.257 41 S CA -0.402 57.844 58.200 0.077 0.000 0.983 41 S CB 0.324 63.590 63.200 0.110 0.000 0.990 41 S HN 0.730 nan 8.310 nan 0.000 0.572 42 Y N 0.934 121.246 120.300 0.021 0.000 2.151 42 Y HA -0.130 4.421 4.550 0.002 0.000 0.284 42 Y C 2.158 178.067 175.900 0.015 0.000 1.166 42 Y CA 2.249 60.358 58.100 0.014 0.000 1.163 42 Y CB -0.295 38.175 38.460 0.015 0.000 0.974 42 Y HN 0.808 nan 8.280 nan 0.000 0.511 43 E N -0.821 119.467 120.200 0.148 0.000 2.502 43 E HA 0.134 4.485 4.350 0.001 0.000 0.194 43 E C 1.124 177.719 176.600 -0.009 0.000 1.062 43 E CA 0.482 56.917 56.400 0.059 0.000 0.867 43 E CB -0.030 29.757 29.700 0.144 0.000 0.888 43 E HN 0.662 nan 8.360 nan 0.000 0.510 44 G N 1.958 110.745 108.800 -0.022 0.000 2.134 44 G HA2 -0.249 3.712 3.960 0.001 0.000 0.209 44 G HA3 -0.249 3.712 3.960 0.001 0.000 0.209 44 G C 0.015 174.921 174.900 0.009 0.000 0.993 44 G CA -0.452 44.634 45.100 -0.024 0.000 0.669 44 G HN 0.105 nan 8.290 nan 0.000 0.519 45 R N 1.010 121.532 120.500 0.036 0.000 2.457 45 R HA 0.488 4.829 4.340 0.001 0.000 0.284 45 R C -2.302 173.993 176.300 -0.008 0.000 1.024 45 R CA -1.696 54.438 56.100 0.056 0.000 1.025 45 R CB 1.229 31.599 30.300 0.116 0.000 1.063 45 R HN 0.139 nan 8.270 nan 0.000 0.493 46 P HA 0.097 nan 4.420 nan 0.000 0.275 46 P C -0.539 176.469 177.300 -0.486 0.000 1.227 46 P CA 0.185 63.061 63.100 -0.374 0.000 0.781 46 P CB 0.711 32.060 31.700 -0.585 0.000 0.906 47 I N 3.825 124.157 120.570 -0.397 0.000 2.312 47 I HA 0.255 4.426 4.170 0.001 0.000 0.290 47 I C -0.132 175.823 176.117 -0.270 0.000 1.008 47 I CA -0.741 60.428 61.300 -0.218 0.000 1.226 47 I CB 0.428 38.407 38.000 -0.035 0.000 1.371 47 I HN 0.253 nan 8.210 nan 0.000 0.468 48 Y N 5.171 125.454 120.300 -0.030 0.000 2.446 48 Y HA 0.602 5.152 4.550 0.001 0.000 0.338 48 Y C 0.027 175.920 175.900 -0.012 0.000 1.055 48 Y CA -1.118 56.936 58.100 -0.076 0.000 1.101 48 Y CB 1.770 40.101 38.460 -0.215 0.000 1.221 48 Y HN 0.139 nan 8.280 nan 0.000 0.460 49 V N 4.618 124.636 119.914 0.175 0.000 2.531 49 V HA 0.385 4.506 4.120 0.001 0.000 0.301 49 V C -0.468 175.681 176.094 0.092 0.000 1.034 49 V CA -0.990 61.382 62.300 0.119 0.000 0.865 49 V CB 1.808 33.694 31.823 0.106 0.000 0.995 49 V HN 0.576 nan 8.190 nan 0.000 0.424 50 L N 4.785 126.051 121.223 0.072 0.000 2.292 50 L HA 0.533 4.874 4.340 0.001 0.000 0.284 50 L C 0.178 177.010 176.870 -0.064 0.000 1.065 50 L CA -0.249 54.551 54.840 -0.066 0.000 0.806 50 L CB 1.148 43.138 42.059 -0.114 0.000 1.175 50 L HN 0.548 nan 8.230 nan 0.000 0.431 51 K N 3.309 123.573 120.400 -0.228 0.000 2.235 51 K HA 0.473 4.794 4.320 0.001 0.000 0.266 51 K C -1.474 174.900 176.600 -0.377 0.000 0.980 51 K CA -0.518 55.553 56.287 -0.359 0.000 0.849 51 K CB 0.903 33.213 32.500 -0.317 0.000 1.098 51 K HN 0.219 nan 8.250 nan 0.000 0.445 52 F N 1.830 121.611 119.950 -0.281 0.000 2.427 52 F HA 0.415 4.942 4.527 0.001 0.000 0.346 52 F C 0.354 175.997 175.800 -0.262 0.000 1.120 52 F CA -0.396 57.486 58.000 -0.196 0.000 1.033 52 F CB 2.087 41.024 39.000 -0.106 0.000 1.126 52 F HN 0.397 nan 8.300 nan 0.000 0.462 53 S N 1.299 116.941 115.700 -0.096 0.000 2.537 53 S HA 0.358 4.828 4.470 0.001 0.000 0.271 53 S C -0.115 174.384 174.600 -0.169 0.000 1.148 53 S CA -0.398 57.720 58.200 -0.137 0.000 0.868 53 S CB 1.844 64.978 63.200 -0.109 0.000 1.115 53 S HN 0.628 nan 8.310 nan 0.000 0.461 54 T N 2.460 116.907 114.554 -0.179 0.000 3.054 54 T HA 0.580 4.931 4.350 0.001 0.000 0.255 54 T C 0.602 175.248 174.700 -0.090 0.000 1.035 54 T CA 0.920 62.911 62.100 -0.181 0.000 0.941 54 T CB -0.463 68.258 68.868 -0.246 0.000 1.026 54 T HN 1.382 nan 8.240 nan 0.000 0.533 55 G N -0.478 108.281 108.800 -0.068 0.000 2.288 55 G HA2 0.436 4.396 3.960 0.001 0.000 0.227 55 G HA3 0.436 4.396 3.960 0.001 0.000 0.227 55 G C 0.053 174.940 174.900 -0.023 0.000 1.339 55 G CA -0.187 44.891 45.100 -0.037 0.000 1.057 55 G HN 1.006 nan 8.290 nan 0.000 0.470 56 G N -1.784 107.007 108.800 -0.014 0.000 2.757 56 G HA2 0.297 4.258 3.960 0.001 0.000 0.638 56 G HA3 0.297 4.258 3.960 0.001 0.000 0.638 56 G C 0.732 175.629 174.900 -0.005 0.000 1.344 56 G CA 0.636 45.730 45.100 -0.009 0.000 0.855 56 G HN 1.833 nan 8.290 nan 0.000 0.537 57 S N -0.437 115.257 115.700 -0.010 0.000 2.500 57 S HA 0.185 4.655 4.470 0.001 0.000 0.174 57 S C 1.385 175.967 174.600 -0.029 0.000 0.857 57 S CA 0.630 58.820 58.200 -0.016 0.000 0.905 57 S CB 0.001 63.187 63.200 -0.024 0.000 0.819 57 S HN 0.851 nan 8.310 nan 0.000 0.557 58 N N 1.599 120.263 118.700 -0.060 0.000 2.908 58 N HA 0.156 4.897 4.740 0.001 0.000 0.316 58 N C -0.792 174.671 175.510 -0.077 0.000 1.619 58 N CA -0.175 52.796 53.050 -0.132 0.000 1.045 58 N CB 0.221 38.585 38.487 -0.205 0.000 1.357 58 N HN 0.191 nan 8.380 nan 0.000 0.501 59 R N 0.986 121.489 120.500 0.005 0.000 2.678 59 R HA 0.011 4.351 4.340 0.001 0.000 0.264 59 R C -2.268 174.082 176.300 0.083 0.000 0.995 59 R CA -0.740 55.382 56.100 0.036 0.000 1.098 59 R CB -0.081 30.242 30.300 0.038 0.000 0.949 59 R HN 0.326 nan 8.270 nan 0.000 0.422 60 P HA -0.070 nan 4.420 nan 0.000 0.262 60 P C -1.142 176.201 177.300 0.072 0.000 1.182 60 P CA 0.652 63.797 63.100 0.075 0.000 0.761 60 P CB 0.759 32.497 31.700 0.064 0.000 0.795 61 A N 3.800 126.610 122.820 -0.017 0.000 2.386 61 A HA 0.793 5.113 4.320 0.001 0.000 0.308 61 A C -0.846 176.866 177.584 0.214 0.000 1.128 61 A CA -0.763 51.274 52.037 -0.000 0.000 0.789 61 A CB 1.020 19.805 19.000 -0.358 0.000 1.325 61 A HN 0.439 nan 8.150 nan 0.000 0.437 62 I N 1.101 121.926 120.570 0.425 0.000 2.406 62 I HA 0.286 4.457 4.170 0.001 0.000 0.290 62 I C -0.742 175.828 176.117 0.756 0.000 0.999 62 I CA -0.241 61.383 61.300 0.540 0.000 1.124 62 I CB 1.515 39.701 38.000 0.311 0.000 1.289 62 I HN 0.761 nan 8.210 nan 0.000 0.441 63 W N 8.456 130.089 121.300 0.555 0.000 2.433 63 W HA 0.683 5.344 4.660 0.001 0.000 0.315 63 W C -1.769 174.816 176.519 0.110 0.000 1.087 63 W CA -0.642 56.879 57.345 0.293 0.000 1.205 63 W CB 1.290 30.636 29.460 -0.189 0.000 1.288 63 W HN 0.325 nan 8.180 nan 0.000 0.504 64 I N 5.860 126.064 120.570 -0.610 0.000 2.512 64 I HA 0.112 4.283 4.170 0.001 0.000 0.287 64 I C -0.963 174.780 176.117 -0.624 0.000 1.069 64 I CA -0.561 60.533 61.300 -0.344 0.000 1.056 64 I CB 2.151 40.171 38.000 0.033 0.000 1.229 64 I HN 0.355 nan 8.210 nan 0.000 0.429 65 D N 6.492 126.694 120.400 -0.329 0.000 2.433 65 D HA 0.820 5.461 4.640 0.001 0.000 0.236 65 D C -1.012 175.303 176.300 0.025 0.000 1.026 65 D CA -0.505 53.410 54.000 -0.142 0.000 0.884 65 D CB 2.071 42.991 40.800 0.199 0.000 1.384 65 D HN 0.217 nan 8.370 nan 0.000 0.477 66 L N -0.252 120.983 121.223 0.020 0.000 2.359 66 L HA 0.715 5.056 4.340 0.001 0.000 0.256 66 L C 1.090 177.951 176.870 -0.015 0.000 1.026 66 L CA -0.642 54.206 54.840 0.013 0.000 0.828 66 L CB 2.161 44.211 42.059 -0.015 0.000 1.406 66 L HN 0.822 nan 8.230 nan 0.000 0.413 67 G N 0.606 109.382 108.800 -0.040 0.000 2.179 67 G HA2 -0.306 3.654 3.960 0.001 0.000 0.257 67 G HA3 -0.306 3.654 3.960 0.001 0.000 0.257 67 G C 0.814 175.699 174.900 -0.024 0.000 1.010 67 G CA 0.829 45.905 45.100 -0.039 0.000 0.736 67 G HN 0.706 nan 8.290 nan 0.000 0.513 68 I N -0.625 119.882 120.570 -0.106 0.000 2.361 68 I HA -0.006 4.165 4.170 0.001 0.000 0.251 68 I C 1.167 177.223 176.117 -0.101 0.000 1.133 68 I CA 0.873 62.124 61.300 -0.081 0.000 1.413 68 I CB 0.091 38.020 38.000 -0.120 0.000 1.073 68 I HN 0.441 nan 8.210 nan 0.000 0.424 69 H N -0.207 118.848 119.070 -0.027 0.000 2.690 69 H HA 0.141 4.698 4.556 0.001 0.000 0.289 69 H C 1.505 176.883 175.328 0.084 0.000 1.089 69 H CA -0.048 56.008 56.048 0.014 0.000 1.299 69 H CB 1.026 30.781 29.762 -0.012 0.000 1.405 69 H HN 0.188 nan 8.280 nan 0.000 0.463 70 S N 3.483 119.356 115.700 0.288 0.000 2.399 70 S HA -0.251 4.220 4.470 0.001 0.000 0.231 70 S C 1.897 176.787 174.600 0.484 0.000 1.022 70 S CA 1.025 59.474 58.200 0.415 0.000 0.983 70 S CB -0.114 63.397 63.200 0.518 0.000 0.803 70 S HN 0.734 nan 8.310 nan 0.000 0.480 71 R N 1.619 122.247 120.500 0.212 0.000 2.307 71 R HA 0.162 4.502 4.340 0.001 0.000 0.199 71 R C 0.269 176.599 176.300 0.049 0.000 1.000 71 R CA 0.654 56.761 56.100 0.013 0.000 1.023 71 R CB -0.567 29.551 30.300 -0.304 0.000 0.908 71 R HN 0.418 nan 8.270 nan 0.000 0.473 72 E N 1.103 121.444 120.200 0.234 0.000 2.346 72 E HA -0.039 4.311 4.350 0.001 0.000 0.317 72 E C -0.291 176.583 176.600 0.457 0.000 1.404 72 E CA -0.475 56.142 56.400 0.361 0.000 1.534 72 E CB -0.025 29.877 29.700 0.337 0.000 1.309 72 E HN 0.380 nan 8.360 nan 0.000 0.499 73 W N 0.409 121.802 121.300 0.156 0.000 2.387 73 W HA -0.150 4.511 4.660 0.001 0.000 0.272 73 W C 1.749 178.440 176.519 0.287 0.000 1.224 73 W CA 0.077 57.510 57.345 0.147 0.000 1.210 73 W CB -0.406 28.935 29.460 -0.198 0.000 1.125 73 W HN 0.423 nan 8.180 nan 0.000 0.572 74 I N 1.068 121.938 120.570 0.500 0.000 2.756 74 I HA -0.220 3.950 4.170 0.001 0.000 0.262 74 I C 2.463 178.723 176.117 0.238 0.000 1.225 74 I CA 2.180 63.725 61.300 0.409 0.000 1.472 74 I CB -0.792 37.391 38.000 0.305 0.000 1.094 74 I HN -0.001 nan 8.210 nan 0.000 0.454 75 T N -2.408 112.275 114.554 0.214 0.000 2.851 75 T HA -0.127 4.223 4.350 0.001 0.000 0.262 75 T C 1.793 176.495 174.700 0.003 0.000 1.043 75 T CA 1.015 63.169 62.100 0.090 0.000 1.140 75 T CB -0.420 68.512 68.868 0.106 0.000 0.872 75 T HN 0.326 nan 8.240 nan 0.000 0.446 76 Q N 1.716 121.513 119.800 -0.004 0.000 2.124 76 Q HA 0.220 4.561 4.340 0.001 0.000 0.202 76 Q C 2.658 178.633 176.000 -0.041 0.000 0.977 76 Q CA 1.771 57.509 55.803 -0.108 0.000 0.850 76 Q CB -0.804 27.739 28.738 -0.325 0.000 0.901 76 Q HN 0.740 nan 8.270 nan 0.000 0.429 77 A N -0.166 122.698 122.820 0.072 0.000 1.930 77 A HA -0.165 4.155 4.320 0.001 0.000 0.217 77 A C 2.221 179.795 177.584 -0.018 0.000 1.175 77 A CA 1.774 53.852 52.037 0.068 0.000 0.627 77 A CB -0.835 18.216 19.000 0.084 0.000 0.815 77 A HN 0.357 nan 8.150 nan 0.000 0.443 78 T N -0.308 114.180 114.554 -0.110 0.000 2.788 78 T HA -0.029 4.322 4.350 0.001 0.000 0.268 78 T C 1.929 176.326 174.700 -0.505 0.000 1.044 78 T CA 1.402 63.308 62.100 -0.324 0.000 1.139 78 T CB -0.477 68.145 68.868 -0.409 0.000 0.867 78 T HN 0.583 nan 8.240 nan 0.000 0.454 79 G N 0.935 109.527 108.800 -0.347 0.000 2.404 79 G HA2 -0.158 3.803 3.960 0.001 0.000 0.215 79 G HA3 -0.158 3.803 3.960 0.001 0.000 0.215 79 G C 1.706 176.529 174.900 -0.129 0.000 1.174 79 G CA 0.745 45.699 45.100 -0.243 0.000 0.780 79 G HN 0.412 nan 8.290 nan 0.000 0.537 80 V N -0.349 119.486 119.914 -0.131 0.000 2.282 80 V HA -0.205 3.916 4.120 0.001 0.000 0.249 80 V C 2.263 178.310 176.094 -0.079 0.000 1.057 80 V CA 2.096 64.246 62.300 -0.250 0.000 1.032 80 V CB -0.563 31.055 31.823 -0.342 0.000 0.645 80 V HN 0.656 nan 8.190 nan 0.000 0.447 81 W N -0.381 120.833 121.300 -0.142 0.000 2.388 81 W HA -0.149 4.512 4.660 0.001 0.000 0.294 81 W C 2.199 178.573 176.519 -0.241 0.000 1.212 81 W CA 1.140 58.380 57.345 -0.176 0.000 1.271 81 W CB -0.229 29.147 29.460 -0.141 0.000 1.126 81 W HN 0.196 nan 8.180 nan 0.000 0.535 82 F N 0.925 120.745 119.950 -0.217 0.000 2.069 82 F HA -0.208 4.320 4.527 0.001 0.000 0.298 82 F C 2.580 177.550 175.800 -1.383 0.000 1.113 82 F CA 1.562 59.088 58.000 -0.790 0.000 1.214 82 F CB -1.741 36.878 39.000 -0.635 0.000 0.978 82 F HN 0.009 nan 8.300 nan 0.000 0.474 83 A N -0.311 122.165 122.820 -0.574 0.000 1.908 83 A HA -0.269 4.052 4.320 0.001 0.000 0.218 83 A C 2.240 179.667 177.584 -0.261 0.000 1.181 83 A CA 2.192 54.032 52.037 -0.329 0.000 0.627 83 A CB -0.707 18.422 19.000 0.215 0.000 0.818 83 A HN 0.242 nan 8.150 nan 0.000 0.445 84 K N -0.076 120.181 120.400 -0.238 0.000 2.026 84 K HA -0.129 4.192 4.320 0.001 0.000 0.208 84 K C 2.018 178.276 176.600 -0.569 0.000 1.048 84 K CA 1.718 57.823 56.287 -0.303 0.000 0.929 84 K CB -0.234 32.007 32.500 -0.431 0.000 0.713 84 K HN 0.170 nan 8.250 nan 0.000 0.439 85 K N 0.093 119.922 120.400 -0.952 0.000 2.074 85 K HA -0.119 4.202 4.320 0.001 0.000 0.209 85 K C 2.002 178.166 176.600 -0.726 0.000 1.048 85 K CA 1.350 56.988 56.287 -1.081 0.000 0.926 85 K CB -0.543 30.998 32.500 -1.598 0.000 0.713 85 K HN 0.151 nan 8.250 nan 0.000 0.444 86 F N 0.841 120.332 119.950 -0.764 0.000 2.134 86 F HA -0.143 4.384 4.527 0.001 0.000 0.299 86 F C 2.481 178.202 175.800 -0.132 0.000 1.097 86 F CA 1.706 59.384 58.000 -0.537 0.000 1.264 86 F CB -1.756 36.853 39.000 -0.652 0.000 1.001 86 F HN 0.187 nan 8.300 nan 0.000 0.479 87 T N -2.876 111.662 114.554 -0.027 0.000 3.055 87 T HA -0.046 4.305 4.350 0.001 0.000 0.265 87 T C 1.552 176.216 174.700 -0.059 0.000 1.111 87 T CA 0.986 63.013 62.100 -0.122 0.000 1.118 87 T CB -0.234 68.239 68.868 -0.657 0.000 0.909 87 T HN 0.331 nan 8.240 nan 0.000 0.501 88 E N 1.089 121.220 120.200 -0.114 0.000 2.086 88 E HA 0.034 4.385 4.350 0.001 0.000 0.190 88 E C 1.852 178.437 176.600 -0.025 0.000 0.975 88 E CA 0.612 56.961 56.400 -0.085 0.000 0.813 88 E CB -0.013 29.574 29.700 -0.187 0.000 0.768 88 E HN 0.372 nan 8.360 nan 0.000 0.457 89 N N 0.038 118.714 118.700 -0.041 0.000 2.416 89 N HA -0.067 4.673 4.740 0.001 0.000 0.177 89 N C -0.089 175.573 175.510 0.253 0.000 1.036 89 N CA 0.238 53.314 53.050 0.044 0.000 0.901 89 N CB -0.069 38.367 38.487 -0.084 0.000 0.976 89 N HN 0.112 nan 8.380 nan 0.000 0.444 90 Y N 0.809 121.283 120.300 0.291 0.000 2.569 90 Y HA 0.315 4.865 4.550 0.001 0.000 0.332 90 Y C 1.508 177.477 175.900 0.116 0.000 1.120 90 Y CA 0.816 59.066 58.100 0.249 0.000 1.416 90 Y CB -0.028 38.534 38.460 0.171 0.000 1.210 90 Y HN 0.287 nan 8.280 nan 0.000 0.528 91 G N 3.978 112.323 108.800 -0.760 0.000 2.397 91 G HA2 -0.314 3.647 3.960 0.001 0.000 0.211 91 G HA3 -0.314 3.647 3.960 0.001 0.000 0.211 91 G C 0.855 175.630 174.900 -0.208 0.000 1.077 91 G CA 0.514 45.318 45.100 -0.493 0.000 0.649 91 G HN 0.529 nan 8.290 nan 0.000 0.511 92 Q N 0.389 120.130 119.800 -0.098 0.000 2.200 92 Q HA 0.256 4.596 4.340 0.001 0.000 0.197 92 Q C 1.185 177.175 176.000 -0.016 0.000 0.953 92 Q CA 0.710 56.488 55.803 -0.042 0.000 0.851 92 Q CB 0.081 28.811 28.738 -0.014 0.000 0.938 92 Q HN 0.491 nan 8.270 nan 0.000 0.488 93 N N 1.722 120.440 118.700 0.031 0.000 2.430 93 N HA 0.035 4.776 4.740 0.001 0.000 0.265 93 N C -1.939 173.606 175.510 0.058 0.000 1.100 93 N CA -1.316 51.778 53.050 0.073 0.000 0.961 93 N CB 1.360 39.941 38.487 0.156 0.000 1.075 93 N HN -0.022 nan 8.380 nan 0.000 0.478 94 P HA -0.082 nan 4.420 nan 0.000 0.217 94 P C 0.874 178.185 177.300 0.018 0.000 1.151 94 P CA 1.104 64.205 63.100 0.002 0.000 0.828 94 P CB 0.286 31.982 31.700 -0.007 0.000 0.788 95 S N -0.871 114.858 115.700 0.048 0.000 2.395 95 S HA -0.074 4.397 4.470 0.001 0.000 0.225 95 S C 1.869 176.521 174.600 0.086 0.000 1.027 95 S CA 0.282 58.506 58.200 0.041 0.000 0.965 95 S CB -1.493 61.723 63.200 0.027 0.000 0.812 95 S HN -0.015 nan 8.310 nan 0.000 0.482 96 F N 3.286 123.243 119.950 0.012 0.000 2.146 96 F HA -0.031 4.496 4.527 0.001 0.000 0.298 96 F C 2.387 178.230 175.800 0.072 0.000 1.096 96 F CA 1.340 59.371 58.000 0.051 0.000 1.275 96 F CB -1.124 37.955 39.000 0.132 0.000 1.008 96 F HN 0.118 nan 8.300 nan 0.000 0.480 97 T N 0.428 114.985 114.554 0.005 0.000 2.746 97 T HA -0.168 4.183 4.350 0.001 0.000 0.267 97 T C 2.209 176.876 174.700 -0.055 0.000 1.039 97 T CA 1.450 63.492 62.100 -0.097 0.000 1.142 97 T CB -0.773 67.967 68.868 -0.214 0.000 0.866 97 T HN 0.328 nan 8.240 nan 0.000 0.444 98 A N 0.678 123.463 122.820 -0.059 0.000 1.969 98 A HA 0.063 4.383 4.320 0.001 0.000 0.218 98 A C 2.246 179.780 177.584 -0.083 0.000 1.169 98 A CA 0.891 52.897 52.037 -0.051 0.000 0.635 98 A CB -0.639 18.338 19.000 -0.038 0.000 0.810 98 A HN 0.518 nan 8.150 nan 0.000 0.445 99 I N -0.481 120.007 120.570 -0.137 0.000 2.163 99 I HA -0.223 3.948 4.170 0.001 0.000 0.240 99 I C 2.281 178.257 176.117 -0.233 0.000 1.081 99 I CA 1.095 62.293 61.300 -0.170 0.000 1.353 99 I CB -0.283 37.604 38.000 -0.188 0.000 1.054 99 I HN 0.256 nan 8.210 nan 0.000 0.407 100 L N 0.343 121.329 121.223 -0.394 0.000 2.265 100 L HA -0.207 4.133 4.340 0.001 0.000 0.215 100 L C 1.639 178.403 176.870 -0.176 0.000 1.117 100 L CA 1.022 55.645 54.840 -0.360 0.000 0.782 100 L CB -0.591 41.142 42.059 -0.542 0.000 0.914 100 L HN 0.314 nan 8.230 nan 0.000 0.441 101 D N -0.856 119.510 120.400 -0.057 0.000 2.348 101 D HA -0.072 4.569 4.640 0.001 0.000 0.216 101 D C 1.868 178.144 176.300 -0.039 0.000 0.970 101 D CA 1.201 55.192 54.000 -0.015 0.000 0.889 101 D CB 0.332 41.149 40.800 0.029 0.000 0.912 101 D HN 0.379 nan 8.370 nan 0.000 0.524 102 S N -1.743 113.923 115.700 -0.056 0.000 2.632 102 S HA 0.279 4.749 4.470 0.001 0.000 0.237 102 S C 0.647 175.226 174.600 -0.035 0.000 1.037 102 S CA -0.415 57.761 58.200 -0.038 0.000 1.009 102 S CB 0.881 64.063 63.200 -0.030 0.000 0.974 102 S HN -0.046 nan 8.310 nan 0.000 0.544 103 M N 1.683 121.249 119.600 -0.057 0.000 2.572 103 M HA 0.540 5.021 4.480 0.001 0.000 0.299 103 M C -1.762 174.513 176.300 -0.043 0.000 1.205 103 M CA -0.604 54.679 55.300 -0.028 0.000 0.876 103 M CB 1.902 34.492 32.600 -0.017 0.000 1.728 103 M HN -0.127 nan 8.290 nan 0.000 0.458 104 D N 1.644 122.057 120.400 0.021 0.000 2.229 104 D HA 0.635 5.275 4.640 0.001 0.000 0.249 104 D C -0.917 175.401 176.300 0.030 0.000 1.027 104 D CA -0.064 53.929 54.000 -0.011 0.000 0.923 104 D CB 1.639 42.475 40.800 0.060 0.000 1.174 104 D HN 0.389 nan 8.370 nan 0.000 0.443 105 I N 1.589 122.121 120.570 -0.065 0.000 2.436 105 I HA 0.294 4.464 4.170 0.001 0.000 0.289 105 I C -0.836 175.329 176.117 0.080 0.000 1.010 105 I CA -0.734 60.603 61.300 0.061 0.000 1.098 105 I CB 1.141 39.056 38.000 -0.142 0.000 1.266 105 I HN 0.080 nan 8.210 nan 0.000 0.434 106 F N 6.939 127.089 119.950 0.333 0.000 2.402 106 F HA 0.464 4.992 4.527 0.001 0.000 0.355 106 F C -0.349 175.435 175.800 -0.027 0.000 1.123 106 F CA -0.660 57.518 58.000 0.297 0.000 1.021 106 F CB 1.534 40.878 39.000 0.573 0.000 1.160 106 F HN 0.209 nan 8.300 nan 0.000 0.451 107 L N 4.049 125.380 121.223 0.179 0.000 2.325 107 L HA 0.464 4.805 4.340 0.001 0.000 0.281 107 L C -0.567 176.268 176.870 -0.058 0.000 1.004 107 L CA -0.274 54.597 54.840 0.051 0.000 0.823 107 L CB 1.436 43.696 42.059 0.335 0.000 1.236 107 L HN 0.617 nan 8.230 nan 0.000 0.415 108 E N 4.723 124.778 120.200 -0.240 0.000 2.101 108 E HA 0.262 4.613 4.350 0.001 0.000 0.260 108 E C 0.487 177.082 176.600 -0.008 0.000 0.897 108 E CA -0.194 56.151 56.400 -0.091 0.000 0.744 108 E CB 0.817 30.465 29.700 -0.086 0.000 1.140 108 E HN 0.801 nan 8.360 nan 0.000 0.419 109 I N 2.964 123.563 120.570 0.049 0.000 2.353 109 I HA -0.088 4.083 4.170 0.001 0.000 0.248 109 I C 0.460 176.564 176.117 -0.020 0.000 1.119 109 I CA 0.626 61.938 61.300 0.020 0.000 1.417 109 I CB 0.396 38.428 38.000 0.053 0.000 1.078 109 I HN 0.295 nan 8.210 nan 0.000 0.421 110 V N 1.201 121.140 119.914 0.042 0.000 2.250 110 V HA 0.120 4.241 4.120 0.001 0.000 0.268 110 V C 0.895 177.041 176.094 0.086 0.000 1.043 110 V CA -0.101 62.191 62.300 -0.013 0.000 0.814 110 V CB 0.590 32.424 31.823 0.018 0.000 1.072 110 V HN 0.196 nan 8.190 nan 0.000 0.451 111 T N 1.369 115.972 114.554 0.082 0.000 2.951 111 T HA -0.094 4.257 4.350 0.001 0.000 0.268 111 T C 1.005 175.796 174.700 0.151 0.000 1.073 111 T CA 1.314 63.502 62.100 0.148 0.000 1.134 111 T CB -0.143 68.827 68.868 0.169 0.000 0.884 111 T HN 0.650 nan 8.240 nan 0.000 0.479 112 N N 1.105 119.889 118.700 0.139 0.000 2.904 112 N HA 0.172 4.913 4.740 0.001 0.000 0.257 112 N C -2.391 173.251 175.510 0.219 0.000 1.363 112 N CA -1.961 51.196 53.050 0.179 0.000 0.856 112 N CB 1.383 39.988 38.487 0.197 0.000 1.166 112 N HN -0.029 nan 8.380 nan 0.000 0.499 113 P HA -0.093 nan 4.420 nan 0.000 0.216 113 P C 0.374 177.820 177.300 0.243 0.000 1.150 113 P CA 1.316 64.550 63.100 0.222 0.000 0.837 113 P CB 0.246 32.063 31.700 0.195 0.000 0.786 114 N N -0.653 118.177 118.700 0.215 0.000 2.135 114 N HA -0.078 4.663 4.740 0.001 0.000 0.186 114 N C 2.071 177.725 175.510 0.240 0.000 1.027 114 N CA 1.045 54.211 53.050 0.194 0.000 0.849 114 N CB -0.721 37.864 38.487 0.163 0.000 1.002 114 N HN 0.128 nan 8.380 nan 0.000 0.425 115 G N 0.514 109.501 108.800 0.312 0.000 2.422 115 G HA2 -0.240 3.721 3.960 0.001 0.000 0.218 115 G HA3 -0.240 3.721 3.960 0.001 0.000 0.218 115 G C 1.215 176.426 174.900 0.518 0.000 1.140 115 G CA 0.139 45.517 45.100 0.463 0.000 0.775 115 G HN 0.215 nan 8.290 nan 0.000 0.545 116 F N 2.467 122.591 119.950 0.290 0.000 2.113 116 F HA 0.116 4.643 4.527 0.001 0.000 0.297 116 F C 2.755 178.740 175.800 0.307 0.000 1.103 116 F CA 0.917 59.087 58.000 0.283 0.000 1.248 116 F CB -0.494 38.602 39.000 0.160 0.000 0.999 116 F HN 0.220 nan 8.300 nan 0.000 0.475 117 A N -0.227 122.705 122.820 0.187 0.000 1.908 117 A HA -0.267 4.054 4.320 0.001 0.000 0.218 117 A C 2.209 179.858 177.584 0.110 0.000 1.181 117 A CA 1.782 53.855 52.037 0.060 0.000 0.627 117 A CB -1.692 17.361 19.000 0.089 0.000 0.818 117 A HN 0.475 nan 8.150 nan 0.000 0.445 118 F N 1.736 121.699 119.950 0.020 0.000 2.234 118 F HA -0.155 4.372 4.527 0.001 0.000 0.299 118 F C 2.717 178.531 175.800 0.025 0.000 1.087 118 F CA 2.159 60.135 58.000 -0.039 0.000 1.340 118 F CB -0.341 38.545 39.000 -0.189 0.000 1.031 118 F HN 0.366 nan 8.300 nan 0.000 0.500 119 T N -3.455 111.230 114.554 0.219 0.000 2.962 119 T HA -0.174 4.177 4.350 0.001 0.000 0.270 119 T C 1.873 176.581 174.700 0.013 0.000 1.088 119 T CA 1.527 63.722 62.100 0.159 0.000 1.127 119 T CB -0.616 68.477 68.868 0.376 0.000 0.883 119 T HN 0.414 nan 8.240 nan 0.000 0.493 120 H N 1.165 120.227 119.070 -0.013 0.000 2.399 120 H HA 0.134 4.691 4.556 0.001 0.000 0.300 120 H C 2.894 178.157 175.328 -0.107 0.000 1.048 120 H CA 1.642 57.661 56.048 -0.047 0.000 1.370 120 H CB 0.104 29.733 29.762 -0.222 0.000 1.428 120 H HN 0.619 nan 8.280 nan 0.000 0.534 121 S N -0.145 115.509 115.700 -0.078 0.000 2.439 121 S HA 0.013 4.484 4.470 0.001 0.000 0.224 121 S C 1.563 176.008 174.600 -0.259 0.000 1.029 121 S CA 0.644 58.756 58.200 -0.147 0.000 0.946 121 S CB 0.357 63.469 63.200 -0.146 0.000 0.797 121 S HN 0.401 nan 8.310 nan 0.000 0.504 122 E N -0.020 119.889 120.200 -0.485 0.000 2.502 122 E HA 0.240 4.591 4.350 0.001 0.000 0.206 122 E C -0.609 175.712 176.600 -0.465 0.000 0.821 122 E CA -0.047 56.009 56.400 -0.573 0.000 1.354 122 E CB 0.489 29.622 29.700 -0.946 0.000 1.336 122 E HN 0.368 nan 8.360 nan 0.000 0.675 123 N N 0.745 119.174 118.700 -0.451 0.000 2.629 123 N HA 0.090 4.831 4.740 0.001 0.000 0.277 123 N C -0.031 175.500 175.510 0.036 0.000 1.188 123 N CA -0.061 52.938 53.050 -0.085 0.000 0.835 123 N CB 1.264 39.857 38.487 0.177 0.000 1.420 123 N HN -0.156 nan 8.380 nan 0.000 0.542 124 R N 2.949 123.409 120.500 -0.066 0.000 2.200 124 R HA 0.126 4.466 4.340 0.001 0.000 0.234 124 R C 0.611 176.823 176.300 -0.147 0.000 1.127 124 R CA 1.518 57.512 56.100 -0.177 0.000 0.989 124 R CB -0.215 29.896 30.300 -0.315 0.000 0.869 124 R HN 0.684 nan 8.270 nan 0.000 0.459 125 L N -0.230 120.974 121.223 -0.032 0.000 2.741 125 L HA 0.209 4.550 4.340 0.001 0.000 0.237 125 L C 0.209 177.085 176.870 0.009 0.000 1.178 125 L CA -0.706 54.091 54.840 -0.073 0.000 0.973 125 L CB -0.124 41.905 42.059 -0.051 0.000 1.255 125 L HN 0.208 nan 8.230 nan 0.000 0.498 126 W N 2.257 123.573 121.300 0.026 0.000 2.264 126 W HA -0.018 4.643 4.660 0.001 0.000 0.331 126 W C 1.072 177.608 176.519 0.028 0.000 1.364 126 W CA 0.342 57.740 57.345 0.088 0.000 1.253 126 W CB 0.776 30.407 29.460 0.285 0.000 1.215 126 W HN 0.251 nan 8.180 nan 0.000 0.561 127 R N 3.348 123.401 120.500 -0.744 0.000 2.225 127 R HA 0.074 4.414 4.340 0.001 0.000 0.194 127 R C 0.419 176.535 176.300 -0.307 0.000 0.949 127 R CA 0.306 56.147 56.100 -0.433 0.000 1.088 127 R CB 0.157 30.158 30.300 -0.499 0.000 1.106 127 R HN 0.297 nan 8.270 nan 0.000 0.566 128 K N 0.813 120.807 120.400 -0.677 0.000 2.273 128 K HA 0.116 4.437 4.320 0.001 0.000 0.240 128 K C 0.426 177.170 176.600 0.240 0.000 1.056 128 K CA 0.089 56.272 56.287 -0.173 0.000 0.910 128 K CB 0.540 32.900 32.500 -0.233 0.000 1.196 128 K HN 0.132 nan 8.250 nan 0.000 0.509 129 T N -1.395 113.298 114.554 0.232 0.000 2.801 129 T HA 0.179 4.529 4.350 0.001 0.000 0.324 129 T C 0.717 175.579 174.700 0.271 0.000 1.088 129 T CA -0.477 61.765 62.100 0.236 0.000 0.975 129 T CB 0.450 69.386 68.868 0.113 0.000 1.316 129 T HN 0.370 nan 8.240 nan 0.000 0.533 130 R N 0.537 121.080 120.500 0.071 0.000 2.662 130 R HA 0.233 4.574 4.340 0.001 0.000 0.396 130 R C 0.428 176.540 176.300 -0.313 0.000 1.096 130 R CA -0.204 55.835 56.100 -0.103 0.000 1.081 130 R CB 0.251 30.463 30.300 -0.148 0.000 1.382 130 R HN 0.834 nan 8.270 nan 0.000 0.580 131 S N -0.233 115.201 115.700 -0.443 0.000 2.576 131 S HA 0.260 4.731 4.470 0.001 0.000 0.276 131 S C 0.518 174.771 174.600 -0.579 0.000 1.339 131 S CA -0.528 57.065 58.200 -1.011 0.000 1.039 131 S CB 1.825 64.651 63.200 -0.624 0.000 0.902 131 S HN -0.070 nan 8.310 nan 0.000 0.516 132 V N 3.083 122.645 119.914 -0.587 0.000 2.370 132 V HA 0.298 4.419 4.120 0.001 0.000 0.279 132 V C 0.296 176.345 176.094 -0.075 0.000 1.029 132 V CA -0.620 61.567 62.300 -0.188 0.000 0.870 132 V CB 1.255 33.049 31.823 -0.048 0.000 0.984 132 V HN 1.044 nan 8.190 nan 0.000 0.451 133 T N 3.898 118.430 114.554 -0.037 0.000 2.739 133 T HA 0.088 4.439 4.350 0.001 0.000 0.298 133 T C 1.290 175.998 174.700 0.014 0.000 0.929 133 T CA -0.173 61.935 62.100 0.014 0.000 1.014 133 T CB 0.829 69.713 68.868 0.026 0.000 0.914 133 T HN 0.769 nan 8.240 nan 0.000 0.509 134 S N 2.299 118.020 115.700 0.035 0.000 2.447 134 S HA -0.087 4.384 4.470 0.001 0.000 0.233 134 S C 2.148 176.764 174.600 0.027 0.000 1.006 134 S CA 0.483 58.704 58.200 0.035 0.000 0.957 134 S CB -0.020 63.211 63.200 0.052 0.000 0.773 134 S HN 0.692 nan 8.310 nan 0.000 0.507 135 S N 0.556 116.274 115.700 0.031 0.000 2.561 135 S HA 0.226 4.697 4.470 0.001 0.000 0.225 135 S C 0.674 175.273 174.600 -0.001 0.000 0.977 135 S CA -0.069 58.145 58.200 0.024 0.000 0.926 135 S CB 0.090 63.318 63.200 0.045 0.000 0.769 135 S HN 0.382 nan 8.310 nan 0.000 0.533 136 S N -0.750 114.942 115.700 -0.012 0.000 2.615 136 S HA 0.593 5.063 4.470 0.001 0.000 0.269 136 S C -0.495 174.085 174.600 -0.033 0.000 1.161 136 S CA -0.705 57.471 58.200 -0.039 0.000 0.817 136 S CB 0.687 63.836 63.200 -0.086 0.000 1.131 136 S HN 0.124 nan 8.310 nan 0.000 0.467 137 L N 1.092 122.292 121.223 -0.038 0.000 2.693 137 L HA 0.406 4.747 4.340 0.001 0.000 0.235 137 L C 0.257 177.107 176.870 -0.034 0.000 1.127 137 L CA -0.017 54.806 54.840 -0.028 0.000 0.914 137 L CB 0.437 42.484 42.059 -0.020 0.000 1.193 137 L HN 0.464 nan 8.230 nan 0.000 0.502 138 c N 0.529 119.099 118.600 -0.050 0.000 2.601 138 c HA 0.347 4.918 4.570 0.001 0.000 0.409 138 c C 0.718 174.793 174.090 -0.026 0.000 1.293 138 c CA -0.689 55.618 56.329 -0.035 0.000 2.101 138 c CB 1.087 43.551 42.510 -0.076 0.000 2.639 138 c HN -0.015 nan 8.230 nan 0.000 0.592 139 V N 3.670 123.595 119.914 0.019 0.000 2.532 139 V HA 0.825 4.946 4.120 0.001 0.000 0.295 139 V C 0.603 176.784 176.094 0.144 0.000 1.041 139 V CA 0.789 63.093 62.300 0.007 0.000 0.926 139 V CB 0.931 32.689 31.823 -0.109 0.000 0.992 139 V HN 1.395 nan 8.190 nan 0.000 0.457 140 G N 3.227 112.080 108.800 0.087 0.000 2.692 140 G HA2 0.053 4.014 3.960 0.001 0.000 0.686 140 G HA3 0.053 4.014 3.960 0.001 0.000 0.686 140 G C -1.242 173.766 174.900 0.181 0.000 1.243 140 G CA -0.419 44.779 45.100 0.164 0.000 0.782 140 G HN 0.891 nan 8.290 nan 0.000 0.625 141 V N 1.643 121.628 119.914 0.118 0.000 2.735 141 V HA 0.545 4.666 4.120 0.001 0.000 0.310 141 V C -0.183 175.944 176.094 0.055 0.000 1.061 141 V CA -0.505 61.841 62.300 0.077 0.000 0.913 141 V CB 1.959 33.748 31.823 -0.057 0.000 1.005 141 V HN 0.994 nan 8.190 nan 0.000 0.428 142 D N 3.284 123.715 120.400 0.051 0.000 2.346 142 D HA 0.227 4.867 4.640 0.001 0.000 0.260 142 D C 0.979 177.396 176.300 0.196 0.000 1.252 142 D CA 0.356 54.427 54.000 0.118 0.000 0.895 142 D CB 1.779 42.636 40.800 0.096 0.000 1.097 142 D HN 0.655 nan 8.370 nan 0.000 0.489 143 A N 4.440 127.403 122.820 0.239 0.000 2.125 143 A HA -0.188 4.133 4.320 0.001 0.000 0.219 143 A C 1.700 179.547 177.584 0.439 0.000 1.156 143 A CA 0.719 52.899 52.037 0.238 0.000 0.671 143 A CB -0.224 18.898 19.000 0.204 0.000 0.794 143 A HN 0.547 nan 8.150 nan 0.000 0.459 144 N N -0.544 118.440 118.700 0.474 0.000 2.295 144 N HA 0.079 4.820 4.740 0.001 0.000 0.221 144 N C 0.779 176.553 175.510 0.439 0.000 1.129 144 N CA 0.054 53.401 53.050 0.495 0.000 0.836 144 N CB 0.084 38.850 38.487 0.465 0.000 1.040 144 N HN 0.175 nan 8.380 nan 0.000 0.494 145 R N -0.730 120.002 120.500 0.388 0.000 2.535 145 R HA 0.234 4.574 4.340 0.001 0.000 0.323 145 R C 0.445 176.967 176.300 0.370 0.000 0.979 145 R CA -0.052 56.238 56.100 0.316 0.000 1.120 145 R CB -0.286 30.136 30.300 0.203 0.000 1.306 145 R HN 0.269 nan 8.270 nan 0.000 0.540 146 N N -0.270 118.649 118.700 0.364 0.000 2.205 146 N HA 0.018 4.759 4.740 0.001 0.000 0.201 146 N C -0.614 174.878 175.510 -0.031 0.000 1.128 146 N CA -0.161 52.997 53.050 0.179 0.000 0.867 146 N CB 0.478 38.927 38.487 -0.064 0.000 0.996 146 N HN -0.032 nan 8.380 nan 0.000 0.503 147 W N 1.033 122.364 121.300 0.052 0.000 2.183 147 W HA 0.218 4.879 4.660 0.002 0.000 0.348 147 W C 0.582 177.109 176.519 0.014 0.000 1.257 147 W CA -0.466 56.835 57.345 -0.073 0.000 1.324 147 W CB 0.277 29.723 29.460 -0.024 0.000 1.144 147 W HN -0.040 nan 8.180 nan 0.000 0.622 148 D N 1.458 121.967 120.400 0.181 0.000 2.558 148 D HA 0.410 5.051 4.640 0.001 0.000 0.221 148 D C -0.986 175.509 176.300 0.324 0.000 1.143 148 D CA 0.060 54.179 54.000 0.198 0.000 1.010 148 D CB -0.534 40.347 40.800 0.134 0.000 1.068 148 D HN 0.365 nan 8.370 nan 0.000 0.511 149 A N 1.425 124.378 122.820 0.221 0.000 2.684 149 A HA 0.579 4.900 4.320 0.001 0.000 0.289 149 A C 0.883 178.256 177.584 -0.352 0.000 1.139 149 A CA -0.287 51.780 52.037 0.049 0.000 0.793 149 A CB 0.474 19.610 19.000 0.227 0.000 1.334 149 A HN 0.552 nan 8.150 nan 0.000 0.408 150 G N 0.889 109.319 108.800 -0.616 0.000 2.179 150 G HA2 -0.213 3.748 3.960 0.001 0.000 0.257 150 G HA3 -0.213 3.748 3.960 0.001 0.000 0.257 150 G C 0.133 174.857 174.900 -0.293 0.000 1.010 150 G CA 0.388 44.983 45.100 -0.843 0.000 0.736 150 G HN 1.816 nan 8.290 nan 0.000 0.513 151 F N 1.051 120.871 119.950 -0.217 0.000 2.612 151 F HA 0.361 4.889 4.527 0.001 0.000 0.389 151 F C 1.526 177.203 175.800 -0.205 0.000 1.055 151 F CA 1.400 59.307 58.000 -0.155 0.000 1.232 151 F CB 0.317 39.244 39.000 -0.122 0.000 1.044 151 F HN 1.200 nan 8.300 nan 0.000 0.560 152 G N 3.844 111.897 108.800 -1.244 0.000 2.148 152 G HA2 -0.291 3.670 3.960 0.001 0.000 0.254 152 G HA3 -0.291 3.670 3.960 0.001 0.000 0.254 152 G C 0.325 174.987 174.900 -0.397 0.000 0.981 152 G CA 0.351 44.762 45.100 -1.147 0.000 0.670 152 G HN 0.826 nan 8.290 nan 0.000 0.528 153 K N 0.865 121.119 120.400 -0.242 0.000 2.177 153 K HA 0.806 5.126 4.320 0.001 0.000 0.238 153 K C 0.922 177.508 176.600 -0.024 0.000 1.015 153 K CA 0.120 56.352 56.287 -0.091 0.000 0.922 153 K CB 0.910 33.375 32.500 -0.059 0.000 1.127 153 K HN 0.925 nan 8.250 nan 0.000 0.469 154 A N -0.242 122.587 122.820 0.015 0.000 2.587 154 A HA 0.338 4.658 4.320 0.001 0.000 0.235 154 A C 0.989 178.601 177.584 0.046 0.000 1.044 154 A CA 1.255 53.308 52.037 0.026 0.000 0.754 154 A CB -1.007 18.010 19.000 0.029 0.000 0.968 154 A HN 1.190 nan 8.150 nan 0.000 0.509 155 G N -0.272 108.546 108.800 0.030 0.000 2.159 155 G HA2 0.417 4.378 3.960 0.001 0.000 0.170 155 G HA3 0.417 4.378 3.960 0.001 0.000 0.170 155 G C 0.080 174.999 174.900 0.032 0.000 1.007 155 G CA 0.406 45.531 45.100 0.041 0.000 0.672 155 G HN 2.523 nan 8.290 nan 0.000 0.507 156 A N -1.028 121.804 122.820 0.020 0.000 2.612 156 A HA 0.930 5.251 4.320 0.001 0.000 0.293 156 A C -0.248 177.334 177.584 -0.005 0.000 1.075 156 A CA 0.532 52.583 52.037 0.024 0.000 0.680 156 A CB 1.123 20.171 19.000 0.079 0.000 1.279 156 A HN 1.745 nan 8.150 nan 0.000 0.411 157 S N -0.227 115.438 115.700 -0.058 0.000 2.565 157 S HA 0.550 5.020 4.470 0.001 0.000 0.290 157 S C 0.934 175.388 174.600 -0.243 0.000 1.150 157 S CA 0.308 58.451 58.200 -0.094 0.000 1.058 157 S CB 1.030 64.190 63.200 -0.066 0.000 1.032 157 S HN 1.773 nan 8.310 nan 0.000 0.510 158 S N 2.234 117.830 115.700 -0.175 0.000 2.557 158 S HA 0.210 4.681 4.470 0.001 0.000 0.223 158 S C 0.493 175.061 174.600 -0.053 0.000 0.969 158 S CA -0.345 57.736 58.200 -0.197 0.000 0.927 158 S CB -0.013 63.196 63.200 0.016 0.000 0.806 158 S HN 0.581 nan 8.310 nan 0.000 0.489 159 S N 2.688 118.315 115.700 -0.121 0.000 2.465 159 S HA 0.409 4.880 4.470 0.001 0.000 0.279 159 S C -1.827 172.433 174.600 -0.566 0.000 1.201 159 S CA -1.539 56.512 58.200 -0.249 0.000 1.053 159 S CB 0.920 64.022 63.200 -0.163 0.000 0.953 159 S HN 0.025 nan 8.310 nan 0.000 0.488 160 P HA -0.065 nan 4.420 nan 0.000 0.218 160 P C 0.832 177.822 177.300 -0.517 0.000 1.146 160 P CA 1.073 63.458 63.100 -1.192 0.000 0.813 160 P CB 0.008 31.278 31.700 -0.717 0.000 0.778 161 c N -2.325 116.092 118.600 -0.305 0.000 2.539 161 c HA 0.158 4.729 4.570 0.001 0.000 0.268 161 c C 1.543 175.559 174.090 -0.123 0.000 1.395 161 c CA -0.192 56.044 56.329 -0.155 0.000 1.757 161 c CB -1.475 40.971 42.510 -0.107 0.000 1.851 161 c HN 0.213 nan 8.230 nan 0.000 0.545 162 S N 1.494 117.110 115.700 -0.139 0.000 2.562 162 S HA 0.038 4.509 4.470 0.001 0.000 0.281 162 S C 1.141 175.684 174.600 -0.095 0.000 1.333 162 S CA -0.224 57.917 58.200 -0.098 0.000 1.052 162 S CB 0.412 63.564 63.200 -0.079 0.000 0.884 162 S HN 0.728 nan 8.310 nan 0.000 0.506 163 E N 2.326 122.444 120.200 -0.136 0.000 2.494 163 E HA 0.033 4.383 4.350 0.001 0.000 0.193 163 E C 0.672 177.182 176.600 -0.151 0.000 1.074 163 E CA 0.316 56.595 56.400 -0.202 0.000 0.867 163 E CB -0.054 29.480 29.700 -0.275 0.000 0.924 163 E HN 0.486 nan 8.360 nan 0.000 0.502 164 T N 0.399 114.904 114.554 -0.082 0.000 3.129 164 T HA 0.009 4.360 4.350 0.001 0.000 0.267 164 T C -0.829 173.877 174.700 0.010 0.000 1.018 164 T CA -0.513 61.562 62.100 -0.042 0.000 0.903 164 T CB -0.298 68.526 68.868 -0.072 0.000 1.067 164 T HN 0.276 nan 8.240 nan 0.000 0.549 165 Y N 3.808 124.030 120.300 -0.130 0.000 2.729 165 Y HA 0.009 4.560 4.550 0.001 0.000 0.331 165 Y C 1.353 177.198 175.900 -0.092 0.000 1.208 165 Y CA -0.734 57.259 58.100 -0.179 0.000 1.521 165 Y CB 0.258 38.630 38.460 -0.146 0.000 1.233 165 Y HN 0.389 nan 8.280 nan 0.000 0.539 166 H N 3.657 122.530 119.070 -0.329 0.000 2.547 166 H HA 0.373 4.929 4.556 0.001 0.000 0.272 166 H C 1.099 176.201 175.328 -0.376 0.000 0.989 166 H CA -0.210 55.667 56.048 -0.286 0.000 1.214 166 H CB -0.488 29.058 29.762 -0.359 0.000 1.389 166 H HN 0.888 nan 8.280 nan 0.000 0.577 167 G N 0.232 108.452 108.800 -0.965 0.000 2.710 167 G HA2 -0.242 3.718 3.960 0.001 0.000 0.668 167 G HA3 -0.242 3.718 3.960 0.001 0.000 0.668 167 G C 0.332 175.177 174.900 -0.091 0.000 1.320 167 G CA -0.185 44.494 45.100 -0.702 0.000 0.860 167 G HN 0.314 nan 8.290 nan 0.000 0.538 168 K N -0.594 119.753 120.400 -0.088 0.000 2.296 168 K HA 0.177 4.498 4.320 0.001 0.000 0.200 168 K C 0.628 177.370 176.600 0.236 0.000 1.048 168 K CA 1.906 58.264 56.287 0.119 0.000 0.966 168 K CB -0.032 32.543 32.500 0.125 0.000 0.754 168 K HN 0.675 nan 8.250 nan 0.000 0.466 169 Y N -3.808 116.487 120.300 -0.009 0.000 2.677 169 Y HA 0.519 5.070 4.550 0.001 0.000 0.334 169 Y C -1.226 174.140 175.900 -0.890 0.000 1.196 169 Y CA -2.065 55.839 58.100 -0.326 0.000 1.059 169 Y CB 0.543 38.882 38.460 -0.202 0.000 1.315 169 Y HN -0.223 nan 8.280 nan 0.000 0.455 170 A N 1.549 123.673 122.820 -1.160 0.000 2.520 170 A HA 0.360 4.681 4.320 0.001 0.000 0.245 170 A C 0.347 177.662 177.584 -0.449 0.000 1.072 170 A CA 0.443 51.841 52.037 -1.065 0.000 0.761 170 A CB -1.155 17.369 19.000 -0.794 0.000 1.004 170 A HN 1.069 nan 8.150 nan 0.000 0.499 171 N N 0.516 118.934 118.700 -0.470 0.000 2.829 171 N HA -0.249 4.492 4.740 0.001 0.000 0.250 171 N C 1.049 176.407 175.510 -0.253 0.000 1.090 171 N CA 0.663 53.481 53.050 -0.386 0.000 0.781 171 N CB -1.412 36.889 38.487 -0.311 0.000 1.124 171 N HN 0.940 nan 8.380 nan 0.000 0.559 172 S N -0.675 114.763 115.700 -0.437 0.000 2.406 172 S HA -0.074 4.397 4.470 0.001 0.000 0.228 172 S C 0.664 175.095 174.600 -0.283 0.000 1.020 172 S CA 0.608 58.453 58.200 -0.592 0.000 0.965 172 S CB 0.248 62.784 63.200 -1.106 0.000 0.798 172 S HN 0.193 nan 8.310 nan 0.000 0.488 173 E N 1.674 121.720 120.200 -0.258 0.000 2.290 173 E HA 0.254 4.604 4.350 0.001 0.000 0.277 173 E C 1.009 177.535 176.600 -0.123 0.000 1.035 173 E CA -0.223 56.089 56.400 -0.147 0.000 0.873 173 E CB 1.453 31.072 29.700 -0.135 0.000 1.029 173 E HN 0.128 nan 8.360 nan 0.000 0.419 174 V N 3.186 123.080 119.914 -0.034 0.000 2.759 174 V HA -0.235 3.885 4.120 0.001 0.000 0.256 174 V C 1.582 177.648 176.094 -0.046 0.000 1.080 174 V CA 1.527 63.808 62.300 -0.032 0.000 1.101 174 V CB -0.385 31.451 31.823 0.021 0.000 0.698 174 V HN 0.527 nan 8.190 nan 0.000 0.477 175 E N -0.178 120.007 120.200 -0.026 0.000 2.152 175 E HA -0.114 4.236 4.350 0.001 0.000 0.192 175 E C 2.110 178.668 176.600 -0.070 0.000 0.983 175 E CA 0.896 57.297 56.400 0.002 0.000 0.818 175 E CB -0.219 29.517 29.700 0.059 0.000 0.758 175 E HN 0.435 nan 8.360 nan 0.000 0.467 176 V N 0.751 120.525 119.914 -0.233 0.000 2.302 176 V HA -0.167 3.954 4.120 0.001 0.000 0.243 176 V C 2.229 177.960 176.094 -0.606 0.000 1.036 176 V CA 1.456 63.403 62.300 -0.589 0.000 1.020 176 V CB -0.309 30.992 31.823 -0.870 0.000 0.657 176 V HN 0.158 nan 8.190 nan 0.000 0.453 177 K N 0.075 120.225 120.400 -0.417 0.000 2.152 177 K HA -0.165 4.155 4.320 0.001 0.000 0.206 177 K C 2.310 178.797 176.600 -0.188 0.000 1.048 177 K CA 1.648 57.751 56.287 -0.307 0.000 0.933 177 K CB -0.127 32.260 32.500 -0.188 0.000 0.721 177 K HN 0.422 nan 8.250 nan 0.000 0.447 178 S N 0.918 116.545 115.700 -0.122 0.000 2.383 178 S HA -0.077 4.394 4.470 0.001 0.000 0.227 178 S C 1.820 176.416 174.600 -0.007 0.000 1.026 178 S CA 1.032 59.214 58.200 -0.030 0.000 0.981 178 S CB -0.117 63.085 63.200 0.003 0.000 0.818 178 S HN 0.272 nan 8.310 nan 0.000 0.472 179 I N 0.821 121.351 120.570 -0.067 0.000 2.233 179 I HA -0.105 4.066 4.170 0.001 0.000 0.243 179 I C 2.178 178.219 176.117 -0.127 0.000 1.093 179 I CA 0.703 61.945 61.300 -0.097 0.000 1.380 179 I CB -0.577 37.410 38.000 -0.021 0.000 1.067 179 I HN 0.117 nan 8.210 nan 0.000 0.413 180 V N 1.193 120.940 119.914 -0.278 0.000 2.252 180 V HA -0.347 3.773 4.120 0.001 0.000 0.249 180 V C 2.111 178.183 176.094 -0.036 0.000 1.056 180 V CA 2.223 64.336 62.300 -0.312 0.000 1.022 180 V CB -0.700 30.811 31.823 -0.519 0.000 0.641 180 V HN 0.420 nan 8.190 nan 0.000 0.445 181 D N -0.939 119.447 120.400 -0.024 0.000 2.144 181 D HA -0.155 4.486 4.640 0.001 0.000 0.200 181 D C 1.855 178.225 176.300 0.116 0.000 0.978 181 D CA 1.206 55.237 54.000 0.051 0.000 0.833 181 D CB -0.291 40.535 40.800 0.044 0.000 0.961 181 D HN 0.490 nan 8.370 nan 0.000 0.470 182 F N 1.082 121.029 119.950 -0.005 0.000 2.186 182 F HA -0.134 4.394 4.527 0.001 0.000 0.299 182 F C 2.009 177.849 175.800 0.067 0.000 1.090 182 F CA 0.878 58.902 58.000 0.040 0.000 1.307 182 F CB 0.013 39.026 39.000 0.023 0.000 1.019 182 F HN -0.233 nan 8.300 nan 0.000 0.489 183 V N 0.502 120.453 119.914 0.063 0.000 3.217 183 V HA -0.134 3.987 4.120 0.001 0.000 0.264 183 V C 2.084 178.260 176.094 0.138 0.000 1.135 183 V CA 1.208 63.505 62.300 -0.005 0.000 1.142 183 V CB -0.527 31.239 31.823 -0.096 0.000 0.754 183 V HN 0.229 nan 8.190 nan 0.000 0.484 184 K N 0.074 120.555 120.400 0.135 0.000 2.202 184 K HA 0.021 4.341 4.320 0.001 0.000 0.201 184 K C 1.877 178.524 176.600 0.078 0.000 1.051 184 K CA 0.858 57.223 56.287 0.131 0.000 0.977 184 K CB -0.168 32.411 32.500 0.131 0.000 0.792 184 K HN 0.434 nan 8.250 nan 0.000 0.469 185 N N 1.122 119.842 118.700 0.034 0.000 2.058 185 N HA -0.201 4.540 4.740 0.001 0.000 0.191 185 N C 1.884 177.379 175.510 -0.024 0.000 1.037 185 N CA 1.675 54.721 53.050 -0.007 0.000 0.848 185 N CB -0.151 38.319 38.487 -0.028 0.000 1.021 185 N HN 0.281 nan 8.380 nan 0.000 0.422 186 H N -1.371 117.585 119.070 -0.191 0.000 2.257 186 H HA -0.109 4.448 4.556 0.001 0.000 0.292 186 H C 1.246 176.539 175.328 -0.057 0.000 1.075 186 H CA 2.697 58.644 56.048 -0.169 0.000 1.212 186 H CB -0.450 29.161 29.762 -0.252 0.000 1.354 186 H HN 0.417 nan 8.280 nan 0.000 0.497 187 G N -0.532 108.461 108.800 0.321 0.000 2.159 187 G HA2 -0.274 3.687 3.960 0.001 0.000 0.227 187 G HA3 -0.274 3.687 3.960 0.001 0.000 0.227 187 G C 0.427 175.456 174.900 0.216 0.000 0.986 187 G CA 0.469 45.674 45.100 0.176 0.000 0.651 187 G HN 0.637 nan 8.290 nan 0.000 0.523 188 N N -0.556 118.433 118.700 0.482 0.000 2.475 188 N HA 0.340 5.081 4.740 0.001 0.000 0.272 188 N C -0.318 175.264 175.510 0.120 0.000 1.482 188 N CA -0.561 52.641 53.050 0.252 0.000 0.863 188 N CB 0.119 38.681 38.487 0.125 0.000 1.400 188 N HN 0.150 nan 8.380 nan 0.000 0.489 189 F N 0.695 120.728 119.950 0.138 0.000 2.456 189 F HA 0.241 4.769 4.527 0.001 0.000 0.358 189 F C 1.580 177.476 175.800 0.161 0.000 1.095 189 F CA -0.070 57.996 58.000 0.109 0.000 1.216 189 F CB 1.352 40.422 39.000 0.116 0.000 1.125 189 F HN -0.148 nan 8.300 nan 0.000 0.549 190 K N 1.908 122.517 120.400 0.348 0.000 2.370 190 K HA 0.431 4.752 4.320 0.001 0.000 0.194 190 K C -0.333 176.532 176.600 0.441 0.000 1.070 190 K CA 0.186 56.668 56.287 0.325 0.000 0.998 190 K CB 0.871 33.532 32.500 0.269 0.000 0.911 190 K HN 0.541 nan 8.250 nan 0.000 0.533 191 A N 0.196 123.318 122.820 0.504 0.000 2.486 191 A HA 0.695 5.015 4.320 0.001 0.000 0.300 191 A C -1.813 176.151 177.584 0.634 0.000 1.048 191 A CA -0.564 51.805 52.037 0.553 0.000 0.696 191 A CB 0.877 20.161 19.000 0.474 0.000 1.278 191 A HN 0.087 nan 8.150 nan 0.000 0.405 192 F N 2.600 122.810 119.950 0.433 0.000 2.553 192 F HA 0.678 5.205 4.527 0.001 0.000 0.335 192 F C -1.837 174.242 175.800 0.465 0.000 1.148 192 F CA -0.835 57.436 58.000 0.453 0.000 0.963 192 F CB 1.477 40.644 39.000 0.277 0.000 1.217 192 F HN 0.361 nan 8.300 nan 0.000 0.441 193 L N 4.760 126.188 121.223 0.342 0.000 2.349 193 L HA 0.508 4.848 4.340 0.001 0.000 0.278 193 L C -0.386 176.646 176.870 0.269 0.000 0.996 193 L CA -0.474 54.602 54.840 0.393 0.000 0.825 193 L CB 1.684 43.978 42.059 0.390 0.000 1.243 193 L HN 0.544 nan 8.230 nan 0.000 0.412 194 S N 4.439 120.366 115.700 0.379 0.000 2.498 194 S HA 0.736 5.206 4.470 0.001 0.000 0.317 194 S C -0.612 174.262 174.600 0.456 0.000 1.090 194 S CA -0.570 57.844 58.200 0.357 0.000 1.089 194 S CB 0.445 63.882 63.200 0.395 0.000 0.997 194 S HN 0.323 nan 8.310 nan 0.000 0.470 195 I N 5.694 126.497 120.570 0.390 0.000 2.336 195 I HA 0.469 4.639 4.170 0.001 0.000 0.292 195 I C 0.621 176.977 176.117 0.399 0.000 0.991 195 I CA -0.310 61.235 61.300 0.408 0.000 1.227 195 I CB 0.844 38.993 38.000 0.248 0.000 1.366 195 I HN 0.723 nan 8.210 nan 0.000 0.466 196 H N 3.118 122.340 119.070 0.253 0.000 2.949 196 H HA 0.718 5.275 4.556 0.001 0.000 0.310 196 H C -0.499 174.992 175.328 0.271 0.000 1.405 196 H CA -0.716 55.481 56.048 0.250 0.000 1.253 196 H CB 2.625 32.533 29.762 0.244 0.000 1.932 196 H HN 0.634 nan 8.280 nan 0.000 0.602 197 S N -0.091 115.876 115.700 0.446 0.000 2.570 197 S HA 0.476 4.947 4.470 0.001 0.000 0.270 197 S C -1.522 173.293 174.600 0.358 0.000 1.149 197 S CA -0.919 57.509 58.200 0.379 0.000 0.837 197 S CB 1.744 65.185 63.200 0.402 0.000 1.124 197 S HN 0.648 nan 8.310 nan 0.000 0.465 198 Y N -0.806 119.567 120.300 0.122 0.000 2.686 198 Y HA 0.906 5.456 4.550 0.001 0.000 0.330 198 Y C 0.763 176.642 175.900 -0.035 0.000 1.082 198 Y CA -0.508 57.601 58.100 0.014 0.000 1.158 198 Y CB 1.281 39.676 38.460 -0.107 0.000 1.333 198 Y HN 1.457 nan 8.280 nan 0.000 0.519 199 S N -2.413 113.349 115.700 0.103 0.000 4.504 199 S HA -0.150 4.321 4.470 0.001 0.000 0.075 199 S C -0.261 174.255 174.600 -0.139 0.000 0.897 199 S CA -0.048 58.147 58.200 -0.009 0.000 0.915 199 S CB -1.720 61.392 63.200 -0.147 0.000 0.495 199 S HN 0.901 nan 8.310 nan 0.000 0.786 200 Q N 0.982 120.614 119.800 -0.280 0.000 2.457 200 Q HA -0.101 4.240 4.340 0.001 0.000 0.333 200 Q C -0.896 174.662 176.000 -0.738 0.000 1.448 200 Q CA 1.223 56.509 55.803 -0.861 0.000 0.891 200 Q CB -1.595 26.737 28.738 -0.677 0.000 1.142 200 Q HN 0.797 nan 8.270 nan 0.000 0.375 201 L N 0.348 121.353 121.223 -0.362 0.000 2.371 201 L HA 0.746 5.087 4.340 0.001 0.000 0.262 201 L C -0.464 176.501 176.870 0.158 0.000 1.006 201 L CA -0.974 53.839 54.840 -0.044 0.000 0.818 201 L CB 1.866 43.874 42.059 -0.086 0.000 1.354 201 L HN 0.207 nan 8.230 nan 0.000 0.415 202 L N 3.087 124.395 121.223 0.142 0.000 2.343 202 L HA 0.552 4.893 4.340 0.001 0.000 0.278 202 L C -1.560 175.323 176.870 0.022 0.000 0.996 202 L CA -0.648 54.163 54.840 -0.049 0.000 0.831 202 L CB 1.523 43.469 42.059 -0.188 0.000 1.232 202 L HN 0.365 nan 8.230 nan 0.000 0.413 203 L N 4.953 126.185 121.223 0.015 0.000 2.354 203 L HA 0.600 4.941 4.340 0.001 0.000 0.269 203 L C -0.431 176.491 176.870 0.086 0.000 1.005 203 L CA -0.632 54.178 54.840 -0.050 0.000 0.819 203 L CB 1.547 43.532 42.059 -0.123 0.000 1.311 203 L HN 0.467 nan 8.230 nan 0.000 0.423 204 Y N -0.172 120.133 120.300 0.008 0.000 2.662 204 Y HA 0.867 5.418 4.550 0.001 0.000 0.335 204 Y C -2.823 172.922 175.900 -0.258 0.000 1.066 204 Y CA -3.474 54.507 58.100 -0.197 0.000 1.116 204 Y CB 0.129 38.384 38.460 -0.342 0.000 1.308 204 Y HN 0.370 nan 8.280 nan 0.000 0.502 205 P HA 0.132 nan 4.420 nan 0.000 0.270 205 P C -1.429 175.635 177.300 -0.393 0.000 1.223 205 P CA 0.373 63.234 63.100 -0.399 0.000 0.785 205 P CB 0.329 31.511 31.700 -0.864 0.000 0.923 206 Y N -0.882 119.316 120.300 -0.170 0.000 2.567 206 Y HA 0.520 5.071 4.550 0.001 0.000 0.333 206 Y C 1.752 177.578 175.900 -0.123 0.000 1.106 206 Y CA -0.045 57.954 58.100 -0.168 0.000 1.157 206 Y CB 0.936 39.196 38.460 -0.334 0.000 1.277 206 Y HN 0.412 nan 8.280 nan 0.000 0.490 207 G N -0.361 108.554 108.800 0.191 0.000 2.656 207 G HA2 -0.133 3.828 3.960 0.001 0.000 0.211 207 G HA3 -0.133 3.828 3.960 0.001 0.000 0.211 207 G C 0.862 175.863 174.900 0.168 0.000 1.137 207 G CA 0.362 45.550 45.100 0.148 0.000 0.802 207 G HN 0.748 nan 8.290 nan 0.000 0.527 208 Y N -0.214 120.137 120.300 0.085 0.000 2.478 208 Y HA 0.485 5.036 4.550 0.001 0.000 0.261 208 Y C 0.630 176.527 175.900 -0.005 0.000 1.127 208 Y CA -0.058 58.061 58.100 0.031 0.000 1.288 208 Y CB -0.170 38.295 38.460 0.008 0.000 1.084 208 Y HN -0.012 nan 8.280 nan 0.000 0.530 209 T N 0.220 114.451 114.554 -0.538 0.000 2.909 209 T HA 0.291 4.642 4.350 0.001 0.000 0.299 209 T C 0.739 175.320 174.700 -0.199 0.000 1.073 209 T CA -0.018 61.852 62.100 -0.383 0.000 0.999 209 T CB 1.481 69.980 68.868 -0.614 0.000 1.098 209 T HN 0.283 nan 8.240 nan 0.000 0.477 210 T N 1.155 115.646 114.554 -0.105 0.000 3.160 210 T HA 0.111 4.462 4.350 0.001 0.000 0.257 210 T C 0.702 175.381 174.700 -0.034 0.000 1.147 210 T CA 0.055 62.123 62.100 -0.053 0.000 1.064 210 T CB -0.061 68.787 68.868 -0.034 0.000 0.949 210 T HN 0.491 nan 8.240 nan 0.000 0.526 211 Q N 2.188 121.955 119.800 -0.055 0.000 2.364 211 Q HA 0.304 4.645 4.340 0.001 0.000 0.267 211 Q C -0.034 176.010 176.000 0.075 0.000 0.999 211 Q CA 0.157 55.957 55.803 -0.006 0.000 0.886 211 Q CB 0.848 29.567 28.738 -0.032 0.000 1.243 211 Q HN 0.312 nan 8.270 nan 0.000 0.415 212 S N 2.133 117.865 115.700 0.054 0.000 2.548 212 S HA 0.288 4.758 4.470 0.001 0.000 0.277 212 S C 0.752 175.372 174.600 0.033 0.000 1.315 212 S CA -0.656 57.565 58.200 0.036 0.000 1.050 212 S CB 0.158 63.367 63.200 0.014 0.000 0.918 212 S HN 0.485 nan 8.310 nan 0.000 0.497 213 I N 1.475 121.974 120.570 -0.119 0.000 2.836 213 I HA 0.225 4.395 4.170 0.001 0.000 0.285 213 I C -1.366 174.717 176.117 -0.058 0.000 1.174 213 I CA -1.742 59.441 61.300 -0.195 0.000 1.405 213 I CB 0.070 37.664 38.000 -0.677 0.000 1.385 213 I HN 0.381 nan 8.210 nan 0.000 0.594 214 P HA -0.162 nan 4.420 nan 0.000 0.218 214 P C 0.293 177.592 177.300 -0.001 0.000 1.148 214 P CA 1.431 64.550 63.100 0.031 0.000 0.822 214 P CB -0.043 31.693 31.700 0.060 0.000 0.784 215 D N -0.153 120.242 120.400 -0.010 0.000 2.706 215 D HA 0.054 4.695 4.640 0.001 0.000 0.236 215 D C 1.401 177.615 176.300 -0.143 0.000 1.231 215 D CA -0.138 53.830 54.000 -0.054 0.000 0.828 215 D CB 0.391 41.168 40.800 -0.038 0.000 1.015 215 D HN 0.178 nan 8.370 nan 0.000 0.484 216 K N 0.660 120.969 120.400 -0.152 0.000 2.057 216 K HA -0.108 4.213 4.320 0.001 0.000 0.207 216 K C 1.857 178.352 176.600 -0.175 0.000 1.049 216 K CA 1.210 57.370 56.287 -0.213 0.000 0.931 216 K CB 0.094 32.538 32.500 -0.092 0.000 0.714 216 K HN -0.079 nan 8.250 nan 0.000 0.440 217 T N 0.538 115.043 114.554 -0.082 0.000 2.720 217 T HA -0.197 4.154 4.350 0.001 0.000 0.268 217 T C 1.618 176.289 174.700 -0.049 0.000 1.037 217 T CA 1.721 63.796 62.100 -0.042 0.000 1.144 217 T CB -0.208 68.652 68.868 -0.013 0.000 0.864 217 T HN 0.419 nan 8.240 nan 0.000 0.444 218 E N 0.228 120.398 120.200 -0.051 0.000 2.028 218 E HA -0.086 4.265 4.350 0.001 0.000 0.190 218 E C 2.092 178.657 176.600 -0.059 0.000 0.984 218 E CA 0.719 57.109 56.400 -0.016 0.000 0.800 218 E CB -0.106 29.622 29.700 0.047 0.000 0.758 218 E HN 0.224 nan 8.360 nan 0.000 0.448 219 L N 1.906 123.039 121.223 -0.150 0.000 2.131 219 L HA -0.179 4.162 4.340 0.001 0.000 0.210 219 L C 2.214 178.979 176.870 -0.174 0.000 1.092 219 L CA 1.402 56.150 54.840 -0.154 0.000 0.759 219 L CB -0.698 40.996 42.059 -0.609 0.000 0.903 219 L HN 0.272 nan 8.230 nan 0.000 0.435 220 N N -0.854 117.686 118.700 -0.265 0.000 2.216 220 N HA -0.219 4.521 4.740 0.001 0.000 0.183 220 N C 1.876 177.377 175.510 -0.016 0.000 1.017 220 N CA 0.855 53.889 53.050 -0.027 0.000 0.861 220 N CB 0.241 38.768 38.487 0.066 0.000 0.986 220 N HN 0.296 nan 8.380 nan 0.000 0.428 221 Q N 0.787 120.553 119.800 -0.056 0.000 2.137 221 Q HA 0.036 4.376 4.340 0.001 0.000 0.198 221 Q C 2.004 177.907 176.000 -0.162 0.000 0.960 221 Q CA 0.871 56.628 55.803 -0.076 0.000 0.847 221 Q CB -0.248 28.467 28.738 -0.039 0.000 0.915 221 Q HN 0.144 nan 8.270 nan 0.000 0.448 222 V N 0.710 120.507 119.914 -0.194 0.000 2.343 222 V HA -0.280 3.841 4.120 0.001 0.000 0.247 222 V C 2.250 178.143 176.094 -0.336 0.000 1.051 222 V CA 1.820 63.942 62.300 -0.296 0.000 1.036 222 V CB -1.246 30.424 31.823 -0.255 0.000 0.654 222 V HN 0.475 nan 8.190 nan 0.000 0.451 223 A N -0.402 122.236 122.820 -0.304 0.000 1.902 223 A HA -0.264 4.057 4.320 0.001 0.000 0.217 223 A C 2.351 179.524 177.584 -0.684 0.000 1.181 223 A CA 2.148 53.920 52.037 -0.442 0.000 0.623 223 A CB -0.503 18.404 19.000 -0.155 0.000 0.818 223 A HN 0.517 nan 8.150 nan 0.000 0.443 224 K N -0.065 119.904 120.400 -0.718 0.000 2.009 224 K HA -0.160 4.161 4.320 0.001 0.000 0.210 224 K C 2.263 178.651 176.600 -0.354 0.000 1.049 224 K CA 1.837 57.732 56.287 -0.653 0.000 0.929 224 K CB -0.253 32.082 32.500 -0.275 0.000 0.714 224 K HN 0.445 nan 8.250 nan 0.000 0.440 225 S N 0.565 116.108 115.700 -0.262 0.000 2.359 225 S HA -0.167 4.304 4.470 0.001 0.000 0.224 225 S C 2.059 176.542 174.600 -0.195 0.000 1.035 225 S CA 1.305 59.393 58.200 -0.187 0.000 1.018 225 S CB -0.340 62.765 63.200 -0.158 0.000 0.876 225 S HN 0.542 nan 8.310 nan 0.000 0.448 226 A N 0.835 123.505 122.820 -0.248 0.000 1.933 226 A HA -0.032 4.289 4.320 0.001 0.000 0.218 226 A C 2.331 179.804 177.584 -0.185 0.000 1.175 226 A CA 1.356 53.266 52.037 -0.211 0.000 0.628 226 A CB -0.783 18.072 19.000 -0.242 0.000 0.814 226 A HN 0.348 nan 8.150 nan 0.000 0.444 227 V N -0.494 119.287 119.914 -0.222 0.000 2.453 227 V HA -0.170 3.951 4.120 0.001 0.000 0.247 227 V C 2.988 179.025 176.094 -0.095 0.000 1.048 227 V CA 1.771 63.976 62.300 -0.158 0.000 1.049 227 V CB -0.777 30.981 31.823 -0.108 0.000 0.672 227 V HN 0.612 nan 8.190 nan 0.000 0.457 228 A N -0.228 122.533 122.820 -0.098 0.000 1.897 228 A HA -0.027 4.294 4.320 0.001 0.000 0.215 228 A C 2.388 179.931 177.584 -0.069 0.000 1.181 228 A CA 1.769 53.771 52.037 -0.058 0.000 0.620 228 A CB -0.667 18.299 19.000 -0.057 0.000 0.821 228 A HN 0.543 nan 8.150 nan 0.000 0.443 229 A N -0.290 122.471 122.820 -0.097 0.000 1.930 229 A HA -0.035 4.286 4.320 0.001 0.000 0.217 229 A C 2.193 179.717 177.584 -0.099 0.000 1.175 229 A CA 1.452 53.428 52.037 -0.100 0.000 0.627 229 A CB -0.597 18.326 19.000 -0.128 0.000 0.815 229 A HN 0.625 nan 8.150 nan 0.000 0.443 230 L N -0.589 120.565 121.223 -0.115 0.000 2.046 230 L HA -0.141 4.200 4.340 0.001 0.000 0.208 230 L C 2.399 179.235 176.870 -0.056 0.000 1.077 230 L CA 2.216 56.987 54.840 -0.115 0.000 0.747 230 L CB -0.251 41.671 42.059 -0.228 0.000 0.896 230 L HN 0.410 nan 8.230 nan 0.000 0.432 231 K N -0.452 119.928 120.400 -0.032 0.000 2.442 231 K HA -0.138 4.183 4.320 0.001 0.000 0.198 231 K C 2.129 178.727 176.600 -0.004 0.000 1.042 231 K CA 1.054 57.355 56.287 0.023 0.000 0.958 231 K CB -0.002 32.525 32.500 0.045 0.000 0.766 231 K HN 0.574 nan 8.250 nan 0.000 0.474 232 S N 0.352 116.028 115.700 -0.040 0.000 2.399 232 S HA -0.151 4.319 4.470 0.001 0.000 0.231 232 S C 1.885 176.421 174.600 -0.106 0.000 1.022 232 S CA 0.697 58.862 58.200 -0.060 0.000 0.983 232 S CB -0.287 62.873 63.200 -0.066 0.000 0.803 232 S HN 0.333 nan 8.310 nan 0.000 0.480 233 L N -1.037 120.090 121.223 -0.161 0.000 1.993 233 L HA 0.071 4.412 4.340 0.001 0.000 0.206 233 L C 1.627 178.180 176.870 -0.528 0.000 1.074 233 L CA 1.462 56.072 54.840 -0.383 0.000 0.746 233 L CB -0.162 41.632 42.059 -0.443 0.000 0.896 233 L HN 0.369 nan 8.230 nan 0.000 0.435 234 Y N -1.228 119.082 120.300 0.018 0.000 2.557 234 Y HA 0.342 4.892 4.550 0.001 0.000 0.247 234 Y C 1.264 177.183 175.900 0.033 0.000 1.164 234 Y CA 0.205 58.319 58.100 0.022 0.000 1.218 234 Y CB 0.605 39.077 38.460 0.020 0.000 1.210 234 Y HN 0.279 nan 8.280 nan 0.000 0.529 235 G N 0.566 109.437 108.800 0.117 0.000 2.143 235 G HA2 -0.291 3.670 3.960 0.001 0.000 0.248 235 G HA3 -0.291 3.670 3.960 0.001 0.000 0.248 235 G C 0.173 175.155 174.900 0.136 0.000 0.991 235 G CA 0.382 45.544 45.100 0.103 0.000 0.689 235 G HN 0.250 nan 8.290 nan 0.000 0.522 236 T N 1.450 116.113 114.554 0.182 0.000 2.888 236 T HA 0.462 4.812 4.350 0.001 0.000 0.301 236 T C 0.613 175.471 174.700 0.263 0.000 1.001 236 T CA 0.704 62.937 62.100 0.222 0.000 1.147 236 T CB 1.287 70.329 68.868 0.289 0.000 0.931 236 T HN 0.267 nan 8.240 nan 0.000 0.541 237 S N 2.402 118.239 115.700 0.229 0.000 2.462 237 S HA 0.516 4.987 4.470 0.001 0.000 0.294 237 S C -1.032 173.738 174.600 0.283 0.000 1.144 237 S CA -0.581 57.756 58.200 0.227 0.000 1.088 237 S CB 0.297 63.573 63.200 0.128 0.000 1.009 237 S HN 0.523 nan 8.310 nan 0.000 0.484 238 Y N 1.741 122.101 120.300 0.100 0.000 2.446 238 Y HA 0.500 5.051 4.550 0.001 0.000 0.345 238 Y C 0.217 176.189 175.900 0.121 0.000 0.984 238 Y CA -1.044 57.121 58.100 0.109 0.000 1.058 238 Y CB 1.326 39.862 38.460 0.127 0.000 1.220 238 Y HN 0.454 nan 8.280 nan 0.000 0.455 239 K N 2.197 122.684 120.400 0.145 0.000 2.106 239 K HA 0.595 4.915 4.320 0.001 0.000 0.246 239 K C -1.555 175.131 176.600 0.142 0.000 0.987 239 K CA -0.589 55.737 56.287 0.064 0.000 0.904 239 K CB 1.201 33.661 32.500 -0.067 0.000 1.071 239 K HN 0.535 nan 8.250 nan 0.000 0.453 240 Y N -2.661 117.646 120.300 0.012 0.000 2.597 240 Y HA 0.834 5.385 4.550 0.001 0.000 0.340 240 Y C -0.112 175.751 175.900 -0.061 0.000 1.097 240 Y CA -1.217 56.876 58.100 -0.011 0.000 1.037 240 Y CB 1.561 40.053 38.460 0.053 0.000 1.305 240 Y HN 0.695 nan 8.280 nan 0.000 0.463 241 G N 0.220 108.950 108.800 -0.117 0.000 2.343 241 G HA2 0.437 4.398 3.960 0.001 0.000 0.289 241 G HA3 0.437 4.398 3.960 0.001 0.000 0.289 241 G C -1.277 173.055 174.900 -0.945 0.000 1.295 241 G CA -0.571 44.297 45.100 -0.386 0.000 0.869 241 G HN 1.307 nan 8.290 nan 0.000 0.522 242 S N -0.799 114.412 115.700 -0.814 0.000 2.584 242 S HA 0.379 4.850 4.470 0.001 0.000 0.270 242 S C 1.679 176.056 174.600 -0.372 0.000 1.346 242 S CA 0.154 57.960 58.200 -0.657 0.000 1.018 242 S CB 0.850 63.887 63.200 -0.272 0.000 0.899 242 S HN 0.684 nan 8.310 nan 0.000 0.542 243 I N 1.181 121.594 120.570 -0.263 0.000 2.163 243 I HA -0.189 3.982 4.170 0.001 0.000 0.243 243 I C 2.364 178.402 176.117 -0.132 0.000 1.085 243 I CA 1.678 62.873 61.300 -0.175 0.000 1.347 243 I CB -0.360 37.591 38.000 -0.082 0.000 1.044 243 I HN 0.734 nan 8.210 nan 0.000 0.408 244 I N -0.257 120.267 120.570 -0.077 0.000 2.493 244 I HA -0.251 3.920 4.170 0.001 0.000 0.254 244 I C 2.248 178.339 176.117 -0.043 0.000 1.160 244 I CA 1.380 62.664 61.300 -0.026 0.000 1.445 244 I CB 0.034 38.029 38.000 -0.010 0.000 1.086 244 I HN 0.180 nan 8.210 nan 0.000 0.433 245 T N -0.597 113.904 114.554 -0.088 0.000 3.035 245 T HA -0.001 4.350 4.350 0.001 0.000 0.259 245 T C 1.521 176.151 174.700 -0.118 0.000 1.078 245 T CA 1.619 63.663 62.100 -0.092 0.000 1.132 245 T CB 0.144 68.950 68.868 -0.103 0.000 0.900 245 T HN 0.375 nan 8.240 nan 0.000 0.480 246 T N 0.587 115.044 114.554 -0.160 0.000 3.000 246 T HA 0.290 4.641 4.350 0.001 0.000 0.248 246 T C 1.420 176.004 174.700 -0.194 0.000 1.034 246 T CA 0.244 62.239 62.100 -0.174 0.000 1.060 246 T CB 0.280 69.025 68.868 -0.205 0.000 0.983 246 T HN 0.341 nan 8.240 nan 0.000 0.482 247 I N -1.201 119.210 120.570 -0.266 0.000 3.623 247 I HA 0.424 4.595 4.170 0.001 0.000 0.253 247 I C -0.163 175.739 176.117 -0.359 0.000 1.144 247 I CA -0.513 60.541 61.300 -0.411 0.000 1.461 247 I CB 0.395 37.934 38.000 -0.769 0.000 1.575 247 I HN 0.180 nan 8.210 nan 0.000 0.445 248 Y N -0.802 119.473 120.300 -0.041 0.000 2.891 248 Y HA 0.439 4.990 4.550 0.001 0.000 0.361 248 Y C -0.821 175.072 175.900 -0.011 0.000 1.255 248 Y CA -2.108 55.976 58.100 -0.027 0.000 1.103 248 Y CB -0.051 38.396 38.460 -0.021 0.000 1.454 248 Y HN 0.095 nan 8.280 nan 0.000 0.449 249 Q N 1.404 121.378 119.800 0.291 0.000 2.289 249 Q HA 0.621 4.961 4.340 0.001 0.000 0.273 249 Q C -1.001 175.145 176.000 0.242 0.000 1.029 249 Q CA 0.296 56.212 55.803 0.189 0.000 0.896 249 Q CB 0.556 29.355 28.738 0.103 0.000 1.182 249 Q HN 0.928 nan 8.270 nan 0.000 0.385 250 A N 3.136 126.095 122.820 0.232 0.000 2.427 250 A HA 0.568 4.889 4.320 0.001 0.000 0.298 250 A C -1.017 176.697 177.584 0.217 0.000 1.036 250 A CA -0.608 51.567 52.037 0.230 0.000 0.701 250 A CB 1.665 20.841 19.000 0.294 0.000 1.250 250 A HN 0.755 nan 8.150 nan 0.000 0.412 251 S N 0.945 116.747 115.700 0.171 0.000 2.537 251 S HA 0.741 5.211 4.470 0.001 0.000 0.301 251 S C 0.740 175.427 174.600 0.145 0.000 1.092 251 S CA 0.125 58.415 58.200 0.150 0.000 1.048 251 S CB 1.452 64.683 63.200 0.051 0.000 1.053 251 S HN 2.657 nan 8.310 nan 0.000 0.501 252 G N 0.907 109.797 108.800 0.151 0.000 2.137 252 G HA2 -0.033 3.928 3.960 0.001 0.000 0.237 252 G HA3 -0.033 3.928 3.960 0.001 0.000 0.237 252 G C 0.435 175.556 174.900 0.368 0.000 1.002 252 G CA -0.264 45.007 45.100 0.284 0.000 0.702 252 G HN 1.361 nan 8.290 nan 0.000 0.515 253 G N -0.227 108.729 108.800 0.261 0.000 2.476 253 G HA2 0.606 4.567 3.960 0.001 0.000 0.269 253 G HA3 0.606 4.567 3.960 0.001 0.000 0.269 253 G C 1.212 176.071 174.900 -0.069 0.000 1.195 253 G CA 0.828 46.019 45.100 0.152 0.000 0.843 253 G HN 1.238 nan 8.290 nan 0.000 0.545 254 S N 1.511 116.907 115.700 -0.506 0.000 2.402 254 S HA -0.129 4.342 4.470 0.001 0.000 0.229 254 S C 2.139 176.537 174.600 -0.337 0.000 1.021 254 S CA 0.858 58.431 58.200 -1.044 0.000 0.974 254 S CB -0.184 62.153 63.200 -1.437 0.000 0.800 254 S HN 0.337 nan 8.310 nan 0.000 0.484 255 I N 2.580 123.108 120.570 -0.071 0.000 2.761 255 I HA -0.028 4.143 4.170 0.001 0.000 0.261 255 I C 1.305 177.450 176.117 0.047 0.000 1.198 255 I CA 0.850 62.167 61.300 0.030 0.000 1.482 255 I CB -0.262 37.820 38.000 0.138 0.000 1.100 255 I HN 0.122 nan 8.210 nan 0.000 0.445 256 D N -0.989 119.494 120.400 0.138 0.000 2.183 256 D HA -0.228 4.413 4.640 0.001 0.000 0.203 256 D C 1.686 178.153 176.300 0.279 0.000 0.969 256 D CA 0.853 55.038 54.000 0.308 0.000 0.842 256 D CB -0.329 40.772 40.800 0.501 0.000 0.957 256 D HN 0.477 nan 8.370 nan 0.000 0.484 257 W N 2.065 123.394 121.300 0.049 0.000 2.378 257 W HA -0.195 4.465 4.660 0.001 0.000 0.313 257 W C 2.546 178.995 176.519 -0.117 0.000 1.197 257 W CA 2.545 59.902 57.345 0.021 0.000 1.304 257 W CB -0.411 29.111 29.460 0.103 0.000 1.148 257 W HN -0.021 nan 8.180 nan 0.000 0.494 258 S N -0.892 114.510 115.700 -0.496 0.000 2.382 258 S HA -0.322 4.148 4.470 0.001 0.000 0.228 258 S C 1.845 176.135 174.600 -0.517 0.000 1.027 258 S CA 1.359 59.039 58.200 -0.867 0.000 0.991 258 S CB -1.502 61.053 63.200 -1.075 0.000 0.823 258 S HN 0.510 nan 8.310 nan 0.000 0.469 259 Y N 3.148 123.244 120.300 -0.340 0.000 2.200 259 Y HA 0.003 4.554 4.550 0.001 0.000 0.290 259 Y C 1.988 177.760 175.900 -0.213 0.000 1.137 259 Y CA 1.656 59.610 58.100 -0.243 0.000 1.163 259 Y CB -0.525 37.806 38.460 -0.215 0.000 0.988 259 Y HN 0.191 nan 8.280 nan 0.000 0.518 260 N N 0.047 118.722 118.700 -0.042 0.000 2.520 260 N HA -0.122 4.618 4.740 0.001 0.000 0.185 260 N C 1.013 176.327 175.510 -0.327 0.000 1.068 260 N CA 0.829 53.820 53.050 -0.099 0.000 0.911 260 N CB -0.180 38.319 38.487 0.020 0.000 0.961 260 N HN 0.478 nan 8.380 nan 0.000 0.446 261 Q N -0.774 118.700 119.800 -0.545 0.000 2.365 261 Q HA 0.227 4.567 4.340 0.001 0.000 0.203 261 Q C 1.070 176.851 176.000 -0.364 0.000 0.929 261 Q CA 0.230 55.724 55.803 -0.515 0.000 0.948 261 Q CB 0.349 28.627 28.738 -0.766 0.000 1.043 261 Q HN 0.428 nan 8.270 nan 0.000 0.505 262 G N 0.685 109.249 108.800 -0.393 0.000 2.218 262 G HA2 -0.216 3.744 3.960 0.001 0.000 0.216 262 G HA3 -0.216 3.744 3.960 0.001 0.000 0.216 262 G C 0.242 174.950 174.900 -0.319 0.000 0.994 262 G CA -0.364 44.539 45.100 -0.328 0.000 0.637 262 G HN 0.331 nan 8.290 nan 0.000 0.505 263 I N 2.211 122.594 120.570 -0.312 0.000 2.311 263 I HA 0.162 4.333 4.170 0.001 0.000 0.297 263 I C 1.702 177.675 176.117 -0.240 0.000 1.131 263 I CA -0.167 61.037 61.300 -0.160 0.000 1.289 263 I CB 1.072 39.045 38.000 -0.046 0.000 1.446 263 I HN 0.088 nan 8.210 nan 0.000 0.524 264 K N 4.911 125.128 120.400 -0.304 0.000 2.032 264 K HA -0.158 4.163 4.320 0.001 0.000 0.209 264 K C 0.095 176.487 176.600 -0.347 0.000 1.048 264 K CA 1.566 57.588 56.287 -0.443 0.000 0.927 264 K CB 0.056 32.169 32.500 -0.644 0.000 0.712 264 K HN 0.421 nan 8.250 nan 0.000 0.441 265 Y N 1.071 121.440 120.300 0.116 0.000 2.632 265 Y HA 0.142 4.693 4.550 0.001 0.000 0.336 265 Y C -0.374 175.634 175.900 0.180 0.000 1.237 265 Y CA -0.258 57.947 58.100 0.175 0.000 1.595 265 Y CB 0.565 39.241 38.460 0.359 0.000 1.508 265 Y HN -0.180 nan 8.280 nan 0.000 0.480 266 S N 3.817 119.512 115.700 -0.008 0.000 2.498 266 S HA 0.655 5.125 4.470 0.001 0.000 0.324 266 S C -0.916 173.615 174.600 -0.115 0.000 1.071 266 S CA -0.546 57.724 58.200 0.115 0.000 1.113 266 S CB 0.149 63.415 63.200 0.110 0.000 0.976 266 S HN 0.325 nan 8.310 nan 0.000 0.462 267 F N 0.700 120.837 119.950 0.311 0.000 2.588 267 F HA 0.507 5.035 4.527 0.001 0.000 0.310 267 F C 0.450 176.381 175.800 0.218 0.000 1.082 267 F CA -0.716 57.412 58.000 0.213 0.000 0.929 267 F CB 2.182 41.264 39.000 0.137 0.000 1.254 267 F HN 0.194 nan 8.300 nan 0.000 0.455 268 T N 2.351 117.088 114.554 0.305 0.000 2.807 268 T HA 0.533 4.883 4.350 0.001 0.000 0.279 268 T C -1.068 173.746 174.700 0.189 0.000 0.993 268 T CA -0.443 61.818 62.100 0.268 0.000 0.970 268 T CB 0.623 69.556 68.868 0.107 0.000 0.950 268 T HN 0.170 nan 8.240 nan 0.000 0.441 269 F N 2.319 122.428 119.950 0.265 0.000 2.404 269 F HA 0.370 4.898 4.527 0.001 0.000 0.339 269 F C 1.006 176.962 175.800 0.259 0.000 1.105 269 F CA -0.772 57.398 58.000 0.282 0.000 1.087 269 F CB 1.127 40.305 39.000 0.297 0.000 1.143 269 F HN 0.325 nan 8.300 nan 0.000 0.491 270 E N 4.346 124.764 120.200 0.363 0.000 2.102 270 E HA 0.245 4.596 4.350 0.001 0.000 0.263 270 E C -0.480 176.278 176.600 0.264 0.000 0.894 270 E CA -0.635 55.913 56.400 0.247 0.000 0.746 270 E CB 1.598 31.334 29.700 0.059 0.000 1.129 270 E HN 0.335 nan 8.360 nan 0.000 0.416 271 L N 1.662 123.081 121.223 0.326 0.000 2.425 271 L HA 0.147 4.488 4.340 0.001 0.000 0.225 271 L C 1.248 178.240 176.870 0.202 0.000 1.222 271 L CA 0.162 55.190 54.840 0.312 0.000 0.832 271 L CB -0.042 42.186 42.059 0.282 0.000 1.238 271 L HN 0.351 nan 8.230 nan 0.000 0.533 272 R N 0.343 120.955 120.500 0.188 0.000 2.697 272 R HA 0.046 4.387 4.340 0.001 0.000 0.265 272 R C -0.360 176.020 176.300 0.133 0.000 1.009 272 R CA 0.042 56.216 56.100 0.122 0.000 1.099 272 R CB 0.076 30.436 30.300 0.100 0.000 0.965 272 R HN 0.705 nan 8.270 nan 0.000 0.428 273 D N -0.484 119.945 120.400 0.050 0.000 2.489 273 D HA 0.045 4.686 4.640 0.001 0.000 0.232 273 D C 0.677 177.014 176.300 0.062 0.000 1.230 273 D CA -0.288 53.724 54.000 0.021 0.000 1.101 273 D CB -0.314 40.477 40.800 -0.015 0.000 1.198 273 D HN 0.480 nan 8.370 nan 0.000 0.611 274 T N -5.237 109.325 114.554 0.014 0.000 3.134 274 T HA 0.548 4.898 4.350 0.001 0.000 0.260 274 T C 1.136 175.863 174.700 0.045 0.000 1.027 274 T CA 0.276 62.422 62.100 0.076 0.000 0.913 274 T CB -0.097 68.781 68.868 0.016 0.000 1.046 274 T HN 0.875 nan 8.240 nan 0.000 0.553 275 G N 1.617 110.282 108.800 -0.225 0.000 2.551 275 G HA2 -0.188 3.772 3.960 0.001 0.000 0.186 275 G HA3 -0.188 3.772 3.960 0.001 0.000 0.186 275 G C 0.882 175.579 174.900 -0.339 0.000 1.002 275 G CA 0.145 45.048 45.100 -0.328 0.000 0.723 275 G HN 0.440 nan 8.290 nan 0.000 0.481 276 R N -0.495 119.854 120.500 -0.252 0.000 2.073 276 R HA 0.101 4.442 4.340 0.001 0.000 0.234 276 R C 1.993 177.958 176.300 -0.559 0.000 1.134 276 R CA 2.234 58.145 56.100 -0.316 0.000 0.952 276 R CB -0.242 29.943 30.300 -0.192 0.000 0.850 276 R HN 0.501 nan 8.270 nan 0.000 0.433 277 Y N -1.318 118.832 120.300 -0.251 0.000 2.535 277 Y HA 0.319 4.869 4.550 0.001 0.000 0.266 277 Y C 1.543 177.205 175.900 -0.397 0.000 1.088 277 Y CA 0.397 58.353 58.100 -0.240 0.000 1.285 277 Y CB 0.551 38.916 38.460 -0.157 0.000 1.166 277 Y HN 0.349 nan 8.280 nan 0.000 0.525 278 G N 1.065 109.484 108.800 -0.634 0.000 2.591 278 G HA2 -0.392 3.568 3.960 0.001 0.000 0.298 278 G HA3 -0.392 3.568 3.960 0.001 0.000 0.298 278 G C 0.690 175.188 174.900 -0.670 0.000 1.195 278 G CA 0.749 45.024 45.100 -1.375 0.000 0.989 278 G HN 0.202 nan 8.290 nan 0.000 0.551 279 F N 1.014 120.915 119.950 -0.081 0.000 2.407 279 F HA 0.312 4.840 4.527 0.001 0.000 0.299 279 F C 1.931 177.673 175.800 -0.096 0.000 1.097 279 F CA 0.914 58.928 58.000 0.024 0.000 1.422 279 F CB -0.065 38.947 39.000 0.020 0.000 1.067 279 F HN 0.147 nan 8.300 nan 0.000 0.539 280 L N 1.297 122.536 121.223 0.026 0.000 2.828 280 L HA 0.241 4.582 4.340 0.001 0.000 0.233 280 L C -0.093 176.816 176.870 0.065 0.000 1.250 280 L CA -0.249 54.573 54.840 -0.031 0.000 1.125 280 L CB -0.050 41.980 42.059 -0.048 0.000 1.432 280 L HN 0.011 nan 8.230 nan 0.000 0.444 281 L N 2.740 124.008 121.223 0.075 0.000 2.462 281 L HA 0.204 4.545 4.340 0.001 0.000 0.272 281 L C -1.779 175.129 176.870 0.063 0.000 1.166 281 L CA -1.257 53.621 54.840 0.064 0.000 0.880 281 L CB 1.158 43.286 42.059 0.116 0.000 1.142 281 L HN 0.108 nan 8.230 nan 0.000 0.473 282 P HA -0.002 nan 4.420 nan 0.000 0.267 282 P C 0.104 177.414 177.300 0.017 0.000 1.200 282 P CA -0.088 62.958 63.100 -0.091 0.000 0.772 282 P CB 0.734 32.243 31.700 -0.319 0.000 0.855 283 A N 2.245 125.100 122.820 0.059 0.000 2.125 283 A HA -0.157 4.164 4.320 0.001 0.000 0.219 283 A C 1.957 179.441 177.584 -0.166 0.000 1.156 283 A CA 1.842 53.805 52.037 -0.123 0.000 0.671 283 A CB -1.473 17.448 19.000 -0.132 0.000 0.794 283 A HN 0.606 nan 8.150 nan 0.000 0.459 284 S N -0.880 114.744 115.700 -0.127 0.000 2.507 284 S HA -0.108 4.362 4.470 0.001 0.000 0.235 284 S C 1.494 175.999 174.600 -0.158 0.000 0.988 284 S CA 0.983 59.103 58.200 -0.133 0.000 0.944 284 S CB -0.177 62.948 63.200 -0.124 0.000 0.762 284 S HN 0.635 nan 8.310 nan 0.000 0.526 285 Q N 0.275 119.979 119.800 -0.160 0.000 2.356 285 Q HA 0.333 4.674 4.340 0.001 0.000 0.205 285 Q C 1.860 177.764 176.000 -0.159 0.000 0.901 285 Q CA 0.080 55.786 55.803 -0.161 0.000 0.938 285 Q CB -0.143 28.519 28.738 -0.127 0.000 1.081 285 Q HN 0.611 nan 8.270 nan 0.000 0.517 286 I N 0.666 121.128 120.570 -0.180 0.000 2.113 286 I HA -0.288 3.883 4.170 0.001 0.000 0.238 286 I C 2.029 177.994 176.117 -0.254 0.000 1.070 286 I CA 1.011 62.191 61.300 -0.199 0.000 1.332 286 I CB -0.309 37.534 38.000 -0.262 0.000 1.044 286 I HN 0.135 nan 8.210 nan 0.000 0.402 287 I N 0.888 121.309 120.570 -0.248 0.000 2.127 287 I HA -0.166 4.005 4.170 0.001 0.000 0.241 287 I C -0.090 175.820 176.117 -0.344 0.000 1.075 287 I CA 2.020 63.118 61.300 -0.337 0.000 1.334 287 I CB -2.910 34.997 38.000 -0.155 0.000 1.040 287 I HN 0.145 nan 8.210 nan 0.000 0.405 288 P HA -0.094 nan 4.420 nan 0.000 0.216 288 P C 1.788 178.992 177.300 -0.160 0.000 1.150 288 P CA 1.661 64.573 63.100 -0.312 0.000 0.837 288 P CB -0.246 31.004 31.700 -0.750 0.000 0.786 289 T N -0.374 114.073 114.554 -0.179 0.000 2.737 289 T HA -0.099 4.251 4.350 0.001 0.000 0.265 289 T C 1.966 176.579 174.700 -0.146 0.000 1.038 289 T CA 1.711 63.762 62.100 -0.082 0.000 1.144 289 T CB -0.988 67.852 68.868 -0.047 0.000 0.866 289 T HN 0.051 nan 8.240 nan 0.000 0.434 290 A N 1.522 124.129 122.820 -0.354 0.000 1.902 290 A HA -0.180 4.140 4.320 0.001 0.000 0.217 290 A C 2.298 179.552 177.584 -0.550 0.000 1.181 290 A CA 1.608 53.337 52.037 -0.513 0.000 0.623 290 A CB -0.717 17.724 19.000 -0.932 0.000 0.818 290 A HN 0.572 nan 8.150 nan 0.000 0.443 291 Q N -0.222 119.156 119.800 -0.704 0.000 2.061 291 Q HA -0.254 4.086 4.340 0.001 0.000 0.204 291 Q C 2.093 178.140 176.000 0.079 0.000 0.984 291 Q CA 1.877 57.517 55.803 -0.271 0.000 0.846 291 Q CB -0.333 28.372 28.738 -0.054 0.000 0.902 291 Q HN 0.973 nan 8.270 nan 0.000 0.421 292 E N 0.036 120.288 120.200 0.086 0.000 2.107 292 E HA -0.144 4.206 4.350 0.001 0.000 0.191 292 E C 1.970 178.599 176.600 0.050 0.000 0.982 292 E CA 1.541 57.994 56.400 0.088 0.000 0.809 292 E CB -0.373 29.421 29.700 0.155 0.000 0.756 292 E HN 0.148 nan 8.360 nan 0.000 0.459 293 T N -0.075 114.527 114.554 0.080 0.000 2.915 293 T HA -0.183 4.168 4.350 0.001 0.000 0.269 293 T C 1.277 176.027 174.700 0.084 0.000 1.071 293 T CA 0.996 63.115 62.100 0.031 0.000 1.132 293 T CB -0.615 68.291 68.868 0.064 0.000 0.878 293 T HN 0.540 nan 8.240 nan 0.000 0.479 294 W N 1.164 122.532 121.300 0.113 0.000 2.358 294 W HA -0.108 4.552 4.660 0.001 0.000 0.303 294 W C 1.557 178.022 176.519 -0.091 0.000 1.208 294 W CA 0.708 58.038 57.345 -0.024 0.000 1.274 294 W CB -0.290 29.282 29.460 0.187 0.000 1.138 294 W HN 0.305 nan 8.180 nan 0.000 0.515 295 L N 0.484 121.536 121.223 -0.286 0.000 2.131 295 L HA -0.119 4.222 4.340 0.001 0.000 0.210 295 L C 2.766 179.434 176.870 -0.336 0.000 1.092 295 L CA 1.464 56.089 54.840 -0.358 0.000 0.759 295 L CB -1.491 40.474 42.059 -0.156 0.000 0.903 295 L HN 0.048 nan 8.230 nan 0.000 0.435 296 G N -0.445 108.212 108.800 -0.239 0.000 2.394 296 G HA2 -0.141 3.820 3.960 0.001 0.000 0.215 296 G HA3 -0.141 3.820 3.960 0.001 0.000 0.215 296 G C 1.589 176.398 174.900 -0.152 0.000 1.165 296 G CA 0.681 45.705 45.100 -0.127 0.000 0.784 296 G HN 0.166 nan 8.290 nan 0.000 0.535 297 V N 0.929 120.643 119.914 -0.334 0.000 2.358 297 V HA -0.059 4.062 4.120 0.001 0.000 0.246 297 V C 2.679 178.516 176.094 -0.428 0.000 1.047 297 V CA 1.098 63.214 62.300 -0.308 0.000 1.035 297 V CB -0.403 31.215 31.823 -0.342 0.000 0.658 297 V HN 0.315 nan 8.190 nan 0.000 0.452 298 L N 0.025 120.762 121.223 -0.809 0.000 2.079 298 L HA -0.210 4.131 4.340 0.001 0.000 0.210 298 L C 2.547 179.202 176.870 -0.358 0.000 1.081 298 L CA 2.255 56.658 54.840 -0.728 0.000 0.752 298 L CB -0.646 40.843 42.059 -0.951 0.000 0.896 298 L HN 0.425 nan 8.230 nan 0.000 0.433 299 T N 0.314 114.689 114.554 -0.299 0.000 2.720 299 T HA -0.210 4.141 4.350 0.001 0.000 0.268 299 T C 1.876 176.484 174.700 -0.154 0.000 1.037 299 T CA 1.640 63.624 62.100 -0.193 0.000 1.144 299 T CB -0.201 68.557 68.868 -0.183 0.000 0.864 299 T HN 0.297 nan 8.240 nan 0.000 0.444 300 I N 0.584 121.059 120.570 -0.158 0.000 2.315 300 I HA -0.130 4.041 4.170 0.001 0.000 0.248 300 I C 2.460 178.521 176.117 -0.094 0.000 1.117 300 I CA 1.209 62.432 61.300 -0.130 0.000 1.404 300 I CB -0.364 37.584 38.000 -0.086 0.000 1.071 300 I HN 0.259 nan 8.210 nan 0.000 0.419 301 M N -0.066 119.483 119.600 -0.085 0.000 2.229 301 M HA -0.193 4.288 4.480 0.001 0.000 0.264 301 M C 2.031 178.287 176.300 -0.073 0.000 1.063 301 M CA 1.699 56.967 55.300 -0.054 0.000 1.114 301 M CB -0.412 32.161 32.600 -0.045 0.000 1.387 301 M HN 0.169 nan 8.290 nan 0.000 0.420 302 E N -0.713 119.436 120.200 -0.085 0.000 2.106 302 E HA -0.215 4.136 4.350 0.001 0.000 0.192 302 E C 1.836 178.387 176.600 -0.082 0.000 0.984 302 E CA 1.070 57.425 56.400 -0.075 0.000 0.806 302 E CB -0.084 29.573 29.700 -0.072 0.000 0.750 302 E HN 0.515 nan 8.360 nan 0.000 0.458 303 H N -0.223 118.736 119.070 -0.185 0.000 2.389 303 H HA -0.038 4.519 4.556 0.001 0.000 0.299 303 H C 1.943 177.089 175.328 -0.303 0.000 1.081 303 H CA 1.895 57.811 56.048 -0.220 0.000 1.345 303 H CB 0.073 29.679 29.762 -0.260 0.000 1.393 303 H HN 0.000 nan 8.280 nan 0.000 0.520 304 T N -0.568 113.805 114.554 -0.302 0.000 2.720 304 T HA -0.143 4.208 4.350 0.001 0.000 0.268 304 T C 2.121 176.764 174.700 -0.095 0.000 1.037 304 T CA 1.394 63.321 62.100 -0.289 0.000 1.144 304 T CB -0.429 68.364 68.868 -0.126 0.000 0.864 304 T HN 0.137 nan 8.240 nan 0.000 0.444 305 V N 2.234 122.094 119.914 -0.090 0.000 2.667 305 V HA -0.046 4.075 4.120 0.001 0.000 0.252 305 V C 1.752 177.807 176.094 -0.065 0.000 1.065 305 V CA 1.241 63.508 62.300 -0.056 0.000 1.083 305 V CB -0.351 31.437 31.823 -0.058 0.000 0.692 305 V HN 0.508 nan 8.190 nan 0.000 0.468 306 N N -0.274 118.356 118.700 -0.116 0.000 2.184 306 N HA 0.161 4.901 4.740 0.001 0.000 0.206 306 N C 0.142 175.569 175.510 -0.139 0.000 1.151 306 N CA 0.115 53.094 53.050 -0.118 0.000 0.878 306 N CB 0.758 39.164 38.487 -0.134 0.000 1.014 306 N HN 0.470 nan 8.380 nan 0.000 0.512 307 N N 0.000 118.617 118.700 -0.138 0.000 1.763 307 N HA 0.000 4.741 4.740 0.001 0.000 0.220 307 N CA 0.000 52.998 53.050 -0.087 0.000 0.885 307 N CB 0.000 38.294 38.487 -0.322 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667