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 3fx6_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAEHP QLVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTEDY GQDPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPDGFAFTH SQNRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKDHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVEAL 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 0.000 177.628 177.584 0.073 0.000 1.274 1 A CA 0.000 52.076 52.037 0.065 0.000 0.836 1 A CB 0.000 19.072 19.000 0.119 0.000 0.831 2 R N 0.832 121.362 120.500 0.050 0.000 2.388 2 R HA 0.392 6.197 4.340 2.442 0.000 0.247 2 R C 0.390 176.707 176.300 0.029 0.000 0.931 2 R CA 0.763 56.883 56.100 0.032 0.000 1.082 2 R CB 0.610 30.921 30.300 0.019 0.000 1.135 2 R HN 0.612 nan 8.270 nan 0.000 0.525 3 S N -0.838 114.896 115.700 0.057 0.000 2.543 3 S HA 0.056 5.991 4.470 2.442 0.000 0.274 3 S C 0.702 175.373 174.600 0.117 0.000 1.149 3 S CA -0.631 57.601 58.200 0.053 0.000 0.866 3 S CB 1.503 64.732 63.200 0.048 0.000 1.111 3 S HN 0.245 nan 8.310 nan 0.000 0.457 4 T N 0.754 115.374 114.554 0.109 0.000 3.098 4 T HA 0.039 5.854 4.350 2.442 0.000 0.266 4 T C 0.912 175.812 174.700 0.334 0.000 1.145 4 T CA 1.249 63.490 62.100 0.234 0.000 1.092 4 T CB -0.751 68.222 68.868 0.175 0.000 0.908 4 T HN 0.611 nan 8.240 nan 0.000 0.526 5 N N 0.751 119.582 118.700 0.218 0.000 2.353 5 N HA 0.041 6.247 4.740 2.442 0.000 0.185 5 N C 1.363 176.987 175.510 0.189 0.000 1.098 5 N CA 0.920 54.095 53.050 0.208 0.000 0.872 5 N CB 0.267 38.829 38.487 0.124 0.000 0.970 5 N HN 0.648 nan 8.380 nan 0.000 0.467 6 T N -2.702 111.954 114.554 0.169 0.000 3.040 6 T HA 0.150 5.965 4.350 2.442 0.000 0.266 6 T C 0.159 174.911 174.700 0.087 0.000 1.005 6 T CA -0.554 61.613 62.100 0.111 0.000 0.906 6 T CB -0.342 68.570 68.868 0.073 0.000 1.082 6 T HN -0.007 nan 8.240 nan 0.000 0.531 7 F N 3.670 123.581 119.950 -0.065 0.000 2.529 7 F HA 0.428 6.418 4.527 2.438 0.000 0.365 7 F C 0.391 175.975 175.800 -0.359 0.000 1.102 7 F CA -0.928 56.909 58.000 -0.270 0.000 1.271 7 F CB 0.511 39.251 39.000 -0.434 0.000 1.120 7 F HN -0.002 nan 8.300 nan 0.000 0.579 8 N N 5.617 123.883 118.700 -0.723 0.000 2.439 8 N HA 0.013 6.218 4.740 2.442 0.000 0.243 8 N C 0.019 175.350 175.510 -0.299 0.000 1.088 8 N CA 0.071 52.914 53.050 -0.345 0.000 0.940 8 N CB -0.007 38.340 38.487 -0.234 0.000 1.180 8 N HN 0.609 nan 8.380 nan 0.000 0.505 9 Y N 1.422 121.820 120.300 0.164 0.000 2.561 9 Y HA 0.107 6.123 4.550 2.442 0.000 0.291 9 Y C 1.873 177.831 175.900 0.096 0.000 1.141 9 Y CA 0.505 58.764 58.100 0.265 0.000 1.303 9 Y CB 0.198 38.874 38.460 0.361 0.000 1.015 9 Y HN 0.648 nan 8.280 nan 0.000 0.547 10 A N -0.854 122.032 122.820 0.110 0.000 2.370 10 A HA 0.253 6.039 4.320 2.442 0.000 0.238 10 A C 0.751 178.229 177.584 -0.177 0.000 1.289 10 A CA 0.464 52.483 52.037 -0.030 0.000 0.885 10 A CB -0.228 18.768 19.000 -0.007 0.000 0.961 10 A HN 0.168 nan 8.150 nan 0.000 0.499 11 T N -1.659 112.750 114.554 -0.242 0.000 2.896 11 T HA 0.554 6.369 4.350 2.442 0.000 0.297 11 T C -1.476 172.917 174.700 -0.512 0.000 1.108 11 T CA -0.436 61.430 62.100 -0.391 0.000 1.004 11 T CB 0.616 69.257 68.868 -0.377 0.000 1.159 11 T HN 0.127 nan 8.240 nan 0.000 0.499 12 Y N 2.991 123.149 120.300 -0.237 0.000 2.309 12 Y HA 0.436 6.452 4.550 2.443 0.000 0.327 12 Y C 1.326 176.955 175.900 -0.452 0.000 1.172 12 Y CA -0.221 57.763 58.100 -0.194 0.000 1.280 12 Y CB 0.622 39.071 38.460 -0.018 0.000 1.234 12 Y HN 0.524 nan 8.280 nan 0.000 0.512 13 H N -0.358 118.767 119.070 0.092 0.000 2.812 13 H HA 0.397 6.417 4.556 2.440 0.000 0.355 13 H C -0.157 175.113 175.328 -0.096 0.000 1.207 13 H CA -0.623 55.426 56.048 0.002 0.000 1.217 13 H CB 1.878 31.671 29.762 0.051 0.000 1.874 13 H HN 0.633 nan 8.280 nan 0.000 0.581 14 T N -1.515 112.959 114.554 -0.133 0.000 2.862 14 T HA 0.146 5.961 4.350 2.442 0.000 0.276 14 T C 1.362 175.995 174.700 -0.112 0.000 0.974 14 T CA -0.756 60.992 62.100 -0.587 0.000 0.966 14 T CB 0.995 69.557 68.868 -0.510 0.000 1.072 14 T HN 0.319 nan 8.240 nan 0.000 0.538 15 L N 0.557 121.686 121.223 -0.156 0.000 2.046 15 L HA -0.023 5.782 4.340 2.442 0.000 0.208 15 L C 2.108 178.844 176.870 -0.223 0.000 1.077 15 L CA 1.988 56.787 54.840 -0.068 0.000 0.747 15 L CB -0.999 40.975 42.059 -0.140 0.000 0.896 15 L HN 0.712 nan 8.230 nan 0.000 0.432 16 D N -0.302 120.013 120.400 -0.141 0.000 2.123 16 D HA -0.206 5.899 4.640 2.442 0.000 0.196 16 D C 2.052 178.393 176.300 0.069 0.000 0.992 16 D CA 1.615 55.597 54.000 -0.029 0.000 0.833 16 D CB -0.040 40.751 40.800 -0.015 0.000 0.954 16 D HN 0.553 nan 8.370 nan 0.000 0.455 17 E N 0.182 120.424 120.200 0.069 0.000 2.110 17 E HA -0.096 5.719 4.350 2.442 0.000 0.193 17 E C 2.343 179.075 176.600 0.221 0.000 0.988 17 E CA 0.428 56.914 56.400 0.143 0.000 0.804 17 E CB 0.049 29.840 29.700 0.150 0.000 0.745 17 E HN 0.337 nan 8.360 nan 0.000 0.458 18 I N 0.172 120.866 120.570 0.207 0.000 2.353 18 I HA -0.222 5.413 4.170 2.442 0.000 0.248 18 I C 1.958 178.308 176.117 0.388 0.000 1.119 18 I CA 0.766 62.212 61.300 0.244 0.000 1.417 18 I CB -0.139 37.979 38.000 0.196 0.000 1.078 18 I HN 0.103 nan 8.210 nan 0.000 0.421 19 Y N 1.091 121.480 120.300 0.150 0.000 2.293 19 Y HA -0.212 5.803 4.550 2.441 0.000 0.291 19 Y C 2.372 178.291 175.900 0.033 0.000 1.137 19 Y CA 0.652 58.820 58.100 0.114 0.000 1.202 19 Y CB -0.845 37.724 38.460 0.181 0.000 0.990 19 Y HN 0.234 nan 8.280 nan 0.000 0.537 20 D N -0.773 119.763 120.400 0.227 0.000 2.144 20 D HA -0.175 5.930 4.640 2.442 0.000 0.200 20 D C 2.128 178.457 176.300 0.049 0.000 0.978 20 D CA 0.802 54.868 54.000 0.110 0.000 0.833 20 D CB -0.645 40.225 40.800 0.116 0.000 0.961 20 D HN 0.298 nan 8.370 nan 0.000 0.470 21 F N 1.439 121.359 119.950 -0.050 0.000 2.126 21 F HA -0.211 5.783 4.527 2.445 0.000 0.299 21 F C 2.283 177.978 175.800 -0.174 0.000 1.096 21 F CA 1.345 59.220 58.000 -0.208 0.000 1.255 21 F CB -0.314 38.396 39.000 -0.483 0.000 0.997 21 F HN -0.159 nan 8.300 nan 0.000 0.479 22 M N 0.157 119.622 119.600 -0.225 0.000 2.080 22 M HA -0.251 5.695 4.480 2.442 0.000 0.260 22 M C 1.847 177.915 176.300 -0.386 0.000 1.068 22 M CA 2.070 57.164 55.300 -0.343 0.000 1.109 22 M CB -0.674 31.789 32.600 -0.229 0.000 1.342 22 M HN 0.086 nan 8.290 nan 0.000 0.405 23 D N 0.426 120.655 120.400 -0.286 0.000 2.144 23 D HA -0.087 6.018 4.640 2.442 0.000 0.200 23 D C 2.101 178.261 176.300 -0.234 0.000 0.978 23 D CA 1.173 55.028 54.000 -0.241 0.000 0.833 23 D CB -0.294 40.406 40.800 -0.167 0.000 0.961 23 D HN 0.362 nan 8.370 nan 0.000 0.470 24 L N 0.157 121.226 121.223 -0.258 0.000 2.017 24 L HA -0.167 5.639 4.340 2.442 0.000 0.208 24 L C 2.476 179.180 176.870 -0.277 0.000 1.073 24 L CA 0.517 55.219 54.840 -0.231 0.000 0.745 24 L CB -0.333 41.605 42.059 -0.202 0.000 0.894 24 L HN 0.056 nan 8.230 nan 0.000 0.432 25 L N -0.638 120.319 121.223 -0.444 0.000 2.046 25 L HA -0.167 5.638 4.340 2.442 0.000 0.208 25 L C 2.353 179.114 176.870 -0.182 0.000 1.077 25 L CA 1.507 56.147 54.840 -0.334 0.000 0.747 25 L CB -0.267 41.453 42.059 -0.565 0.000 0.896 25 L HN -0.078 nan 8.230 nan 0.000 0.432 26 V N -0.322 119.445 119.914 -0.246 0.000 2.358 26 V HA -0.266 5.319 4.120 2.442 0.000 0.246 26 V C 2.714 178.718 176.094 -0.151 0.000 1.047 26 V CA 1.535 63.717 62.300 -0.198 0.000 1.035 26 V CB -1.166 30.524 31.823 -0.222 0.000 0.658 26 V HN 0.584 nan 8.190 nan 0.000 0.452 27 A N -0.251 122.473 122.820 -0.160 0.000 1.902 27 A HA -0.229 5.556 4.320 2.442 0.000 0.217 27 A C 2.149 179.637 177.584 -0.159 0.000 1.181 27 A CA 1.831 53.786 52.037 -0.138 0.000 0.623 27 A CB -0.417 18.508 19.000 -0.126 0.000 0.818 27 A HN 0.627 nan 8.150 nan 0.000 0.443 28 E N -1.150 118.927 120.200 -0.205 0.000 2.208 28 E HA -0.070 5.745 4.350 2.442 0.000 0.193 28 E C -0.031 176.212 176.600 -0.595 0.000 0.988 28 E CA 0.762 56.944 56.400 -0.363 0.000 0.828 28 E CB -0.004 29.471 29.700 -0.376 0.000 0.763 28 E HN 0.700 nan 8.360 nan 0.000 0.478 29 H N -0.503 118.512 119.070 -0.091 0.000 2.616 29 H HA 0.121 6.142 4.556 2.443 0.000 0.229 29 H C -1.912 173.357 175.328 -0.099 0.000 1.418 29 H CA -1.359 54.646 56.048 -0.071 0.000 1.248 29 H CB 0.751 30.483 29.762 -0.050 0.000 1.822 29 H HN 0.122 nan 8.280 nan 0.000 0.522 30 P HA -0.171 nan 4.420 nan 0.000 0.219 30 P C 1.094 178.364 177.300 -0.050 0.000 1.146 30 P CA 1.148 64.213 63.100 -0.058 0.000 0.808 30 P CB 0.552 32.214 31.700 -0.063 0.000 0.779 31 Q N -1.371 118.415 119.800 -0.023 0.000 2.425 31 Q HA 0.102 5.907 4.340 2.442 0.000 0.204 31 Q C 1.813 177.778 176.000 -0.058 0.000 0.933 31 Q CA 0.356 56.142 55.803 -0.029 0.000 0.939 31 Q CB -0.176 28.560 28.738 -0.003 0.000 1.044 31 Q HN 0.303 nan 8.270 nan 0.000 0.513 32 L N -1.356 119.831 121.223 -0.060 0.000 2.600 32 L HA 0.216 6.021 4.340 2.442 0.000 0.213 32 L C -0.000 176.754 176.870 -0.193 0.000 1.045 32 L CA 0.487 55.257 54.840 -0.116 0.000 0.863 32 L CB 0.941 42.962 42.059 -0.064 0.000 1.189 32 L HN -0.222 nan 8.230 nan 0.000 0.484 33 V N 0.499 120.275 119.914 -0.229 0.000 2.628 33 V HA 0.748 6.334 4.120 2.442 0.000 0.306 33 V C -0.432 175.466 176.094 -0.327 0.000 1.045 33 V CA -0.190 61.840 62.300 -0.451 0.000 0.905 33 V CB 1.384 32.851 31.823 -0.594 0.000 0.997 33 V HN 0.343 nan 8.190 nan 0.000 0.436 34 S N 2.386 117.879 115.700 -0.346 0.000 2.569 34 S HA 0.703 6.638 4.470 2.442 0.000 0.280 34 S C -1.024 173.449 174.600 -0.212 0.000 1.111 34 S CA -0.977 57.093 58.200 -0.217 0.000 0.887 34 S CB 2.222 65.349 63.200 -0.122 0.000 1.095 34 S HN 0.725 nan 8.310 nan 0.000 0.476 35 K N 1.957 122.252 120.400 -0.175 0.000 2.265 35 K HA 0.561 6.347 4.320 2.442 0.000 0.267 35 K C -1.400 175.170 176.600 -0.050 0.000 0.994 35 K CA -0.678 55.502 56.287 -0.178 0.000 0.860 35 K CB 0.518 32.817 32.500 -0.336 0.000 1.099 35 K HN 0.714 nan 8.250 nan 0.000 0.448 36 L N 3.817 125.068 121.223 0.047 0.000 2.329 36 L HA 0.371 6.176 4.340 2.442 0.000 0.279 36 L C -0.249 176.743 176.870 0.203 0.000 1.014 36 L CA -0.876 54.048 54.840 0.140 0.000 0.814 36 L CB 1.840 44.013 42.059 0.191 0.000 1.257 36 L HN 0.632 nan 8.230 nan 0.000 0.424 37 Q N 3.548 123.472 119.800 0.207 0.000 2.340 37 Q HA 0.320 6.125 4.340 2.442 0.000 0.259 37 Q C 0.468 176.520 176.000 0.087 0.000 0.964 37 Q CA -0.396 55.494 55.803 0.145 0.000 0.900 37 Q CB 1.313 30.117 28.738 0.110 0.000 1.228 37 Q HN 0.800 nan 8.270 nan 0.000 0.449 38 I N 0.562 121.155 120.570 0.038 0.000 3.883 38 I HA 0.545 6.181 4.170 2.442 0.000 0.326 38 I C 0.528 176.680 176.117 0.057 0.000 1.283 38 I CA 0.126 61.466 61.300 0.067 0.000 1.161 38 I CB 0.305 38.303 38.000 -0.004 0.000 1.012 38 I HN 0.605 nan 8.210 nan 0.000 0.421 39 G N 1.219 110.025 108.800 0.010 0.000 2.333 39 G HA2 0.373 5.798 3.960 2.442 0.000 0.288 39 G HA3 0.373 5.798 3.960 2.442 0.000 0.288 39 G C -1.569 173.309 174.900 -0.037 0.000 1.286 39 G CA -1.144 43.956 45.100 0.001 0.000 0.865 39 G HN 0.197 nan 8.290 nan 0.000 0.506 40 R N 0.007 120.494 120.500 -0.022 0.000 2.686 40 R HA 0.677 6.482 4.340 2.442 0.000 0.286 40 R C 0.560 176.861 176.300 0.003 0.000 0.969 40 R CA -0.281 55.802 56.100 -0.028 0.000 0.898 40 R CB 2.044 32.327 30.300 -0.028 0.000 1.183 40 R HN 0.897 nan 8.270 nan 0.000 0.456 41 S N 1.014 116.728 115.700 0.024 0.000 2.606 41 S HA -0.064 5.871 4.470 2.442 0.000 0.257 41 S C 1.074 175.724 174.600 0.083 0.000 1.327 41 S CA -0.378 57.867 58.200 0.075 0.000 0.984 41 S CB 0.284 63.548 63.200 0.107 0.000 0.941 41 S HN 0.720 nan 8.310 nan 0.000 0.576 42 Y N 1.130 121.441 120.300 0.019 0.000 2.151 42 Y HA -0.122 5.893 4.550 2.442 0.000 0.284 42 Y C 1.967 177.877 175.900 0.015 0.000 1.166 42 Y CA 2.227 60.334 58.100 0.013 0.000 1.163 42 Y CB -0.391 38.078 38.460 0.015 0.000 0.974 42 Y HN 0.803 nan 8.280 nan 0.000 0.511 43 E N -0.638 119.573 120.200 0.019 0.000 2.403 43 E HA 0.174 5.989 4.350 2.442 0.000 0.187 43 E C 1.310 177.880 176.600 -0.049 0.000 1.073 43 E CA 0.421 56.790 56.400 -0.052 0.000 0.888 43 E CB -0.265 29.477 29.700 0.070 0.000 1.035 43 E HN 0.668 nan 8.360 nan 0.000 0.471 44 G N 2.237 111.002 108.800 -0.057 0.000 2.179 44 G HA2 -0.342 5.083 3.960 2.442 0.000 0.260 44 G HA3 -0.342 5.083 3.960 2.442 0.000 0.260 44 G C 0.286 175.185 174.900 -0.002 0.000 0.977 44 G CA -0.077 45.001 45.100 -0.037 0.000 0.641 44 G HN 0.227 nan 8.290 nan 0.000 0.533 45 R N 1.433 121.950 120.500 0.029 0.000 2.543 45 R HA 0.366 6.171 4.340 2.442 0.000 0.277 45 R C -2.090 174.207 176.300 -0.004 0.000 1.074 45 R CA -1.198 54.935 56.100 0.055 0.000 1.076 45 R CB 0.547 30.915 30.300 0.112 0.000 0.993 45 R HN 0.197 nan 8.270 nan 0.000 0.459 46 P HA 0.041 nan 4.420 nan 0.000 0.271 46 P C -0.478 176.548 177.300 -0.457 0.000 1.216 46 P CA 0.325 63.209 63.100 -0.361 0.000 0.776 46 P CB 0.656 31.974 31.700 -0.637 0.000 0.881 47 I N 3.665 124.002 120.570 -0.388 0.000 2.330 47 I HA 0.236 5.871 4.170 2.442 0.000 0.289 47 I C -0.149 175.800 176.117 -0.280 0.000 1.001 47 I CA -0.737 60.434 61.300 -0.215 0.000 1.193 47 I CB 0.373 38.345 38.000 -0.047 0.000 1.345 47 I HN 0.243 nan 8.210 nan 0.000 0.461 48 Y N 5.345 125.595 120.300 -0.084 0.000 2.360 48 Y HA 0.580 6.595 4.550 2.441 0.000 0.337 48 Y C 0.040 175.899 175.900 -0.068 0.000 1.039 48 Y CA -1.056 56.962 58.100 -0.137 0.000 1.109 48 Y CB 1.790 40.059 38.460 -0.318 0.000 1.201 48 Y HN 0.142 nan 8.280 nan 0.000 0.458 49 V N 5.009 125.002 119.914 0.131 0.000 2.531 49 V HA 0.376 5.962 4.120 2.442 0.000 0.301 49 V C -0.461 175.667 176.094 0.057 0.000 1.034 49 V CA -1.026 61.314 62.300 0.067 0.000 0.865 49 V CB 1.889 33.726 31.823 0.023 0.000 0.995 49 V HN 0.575 nan 8.190 nan 0.000 0.424 50 L N 4.812 126.062 121.223 0.045 0.000 2.276 50 L HA 0.517 6.323 4.340 2.442 0.000 0.286 50 L C 0.208 177.023 176.870 -0.091 0.000 1.061 50 L CA -0.240 54.551 54.840 -0.081 0.000 0.807 50 L CB 1.120 43.140 42.059 -0.065 0.000 1.177 50 L HN 0.571 nan 8.230 nan 0.000 0.429 51 K N 3.915 124.156 120.400 -0.265 0.000 2.240 51 K HA 0.428 6.213 4.320 2.442 0.000 0.271 51 K C -1.421 174.877 176.600 -0.502 0.000 1.018 51 K CA -0.498 55.563 56.287 -0.377 0.000 0.874 51 K CB 0.772 33.120 32.500 -0.252 0.000 1.098 51 K HN 0.230 nan 8.250 nan 0.000 0.458 52 F N 2.319 122.077 119.950 -0.320 0.000 2.388 52 F HA 0.344 6.338 4.527 2.445 0.000 0.358 52 F C 0.378 175.990 175.800 -0.313 0.000 1.122 52 F CA -0.369 57.484 58.000 -0.244 0.000 1.056 52 F CB 1.918 40.814 39.000 -0.173 0.000 1.155 52 F HN 0.384 nan 8.300 nan 0.000 0.461 53 S N 0.782 116.386 115.700 -0.159 0.000 2.537 53 S HA 0.455 6.390 4.470 2.442 0.000 0.270 53 S C 0.200 174.681 174.600 -0.199 0.000 1.142 53 S CA -0.307 57.788 58.200 -0.174 0.000 0.870 53 S CB 1.366 64.487 63.200 -0.133 0.000 1.112 53 S HN 0.698 nan 8.310 nan 0.000 0.466 54 T N 0.400 114.830 114.554 -0.207 0.000 3.092 54 T HA 0.633 6.448 4.350 2.442 0.000 0.258 54 T C 1.009 175.652 174.700 -0.095 0.000 1.031 54 T CA 0.568 62.551 62.100 -0.195 0.000 0.925 54 T CB -0.190 68.532 68.868 -0.244 0.000 1.036 54 T HN 1.612 nan 8.240 nan 0.000 0.544 55 G N -0.306 108.449 108.800 -0.075 0.000 2.270 55 G HA2 0.465 5.891 3.960 2.442 0.000 0.268 55 G HA3 0.465 5.891 3.960 2.442 0.000 0.268 55 G C 0.065 174.950 174.900 -0.025 0.000 1.312 55 G CA -0.169 44.907 45.100 -0.040 0.000 1.050 55 G HN 1.641 nan 8.290 nan 0.000 0.474 56 G N -1.475 107.316 108.800 -0.015 0.000 2.855 56 G HA2 0.343 5.768 3.960 2.442 0.000 0.352 56 G HA3 0.343 5.768 3.960 2.442 0.000 0.352 56 G C 0.166 175.063 174.900 -0.004 0.000 1.415 56 G CA 0.822 45.917 45.100 -0.008 0.000 0.871 56 G HN 2.180 nan 8.290 nan 0.000 0.543 57 S N 0.202 115.898 115.700 -0.007 0.000 2.594 57 S HA 0.511 6.446 4.470 2.442 0.000 0.322 57 S C 0.544 175.127 174.600 -0.030 0.000 1.085 57 S CA 0.469 58.660 58.200 -0.015 0.000 1.116 57 S CB 0.037 63.225 63.200 -0.021 0.000 0.979 57 S HN 1.656 nan 8.310 nan 0.000 0.465 58 N N 2.851 121.533 118.700 -0.031 0.000 2.667 58 N HA -0.161 6.045 4.740 2.442 0.000 0.263 58 N C -0.329 175.167 175.510 -0.023 0.000 1.038 58 N CA 0.673 53.667 53.050 -0.093 0.000 0.749 58 N CB -0.788 37.533 38.487 -0.276 0.000 0.892 58 N HN 0.675 nan 8.380 nan 0.000 0.546 59 R N 0.510 121.041 120.500 0.053 0.000 2.738 59 R HA 0.225 6.030 4.340 2.442 0.000 0.268 59 R C -2.004 174.359 176.300 0.105 0.000 1.062 59 R CA -1.253 54.881 56.100 0.057 0.000 1.158 59 R CB 0.175 30.499 30.300 0.040 0.000 1.046 59 R HN 0.123 nan 8.270 nan 0.000 0.493 60 P HA -0.102 nan 4.420 nan 0.000 0.263 60 P C -1.234 176.122 177.300 0.094 0.000 1.175 60 P CA 0.754 63.912 63.100 0.096 0.000 0.761 60 P CB 0.691 32.443 31.700 0.086 0.000 0.794 61 A N 3.536 126.375 122.820 0.032 0.000 2.430 61 A HA 0.795 6.580 4.320 2.442 0.000 0.300 61 A C -0.915 176.845 177.584 0.293 0.000 1.124 61 A CA -0.712 51.348 52.037 0.039 0.000 0.766 61 A CB 1.071 19.843 19.000 -0.380 0.000 1.328 61 A HN 0.434 nan 8.150 nan 0.000 0.424 62 I N 1.197 122.047 120.570 0.466 0.000 2.436 62 I HA 0.289 5.924 4.170 2.442 0.000 0.289 62 I C -0.827 175.744 176.117 0.756 0.000 1.010 62 I CA -0.273 61.362 61.300 0.558 0.000 1.098 62 I CB 1.515 39.710 38.000 0.325 0.000 1.266 62 I HN 0.769 nan 8.210 nan 0.000 0.434 63 W N 8.647 130.260 121.300 0.521 0.000 2.469 63 W HA 0.691 6.818 4.660 2.445 0.000 0.320 63 W C -1.816 174.738 176.519 0.059 0.000 1.086 63 W CA -0.717 56.762 57.345 0.224 0.000 1.211 63 W CB 1.354 30.603 29.460 -0.352 0.000 1.298 63 W HN 0.322 nan 8.180 nan 0.000 0.525 64 I N 5.646 125.771 120.570 -0.740 0.000 2.497 64 I HA 0.087 5.722 4.170 2.442 0.000 0.284 64 I C -1.052 174.636 176.117 -0.715 0.000 1.060 64 I CA -0.574 60.459 61.300 -0.444 0.000 1.071 64 I CB 1.919 39.917 38.000 -0.003 0.000 1.216 64 I HN 0.341 nan 8.210 nan 0.000 0.442 65 D N 6.862 127.006 120.400 -0.426 0.000 2.248 65 D HA 0.770 6.875 4.640 2.442 0.000 0.246 65 D C -0.988 175.291 176.300 -0.036 0.000 1.027 65 D CA -0.454 53.446 54.000 -0.166 0.000 0.853 65 D CB 2.014 42.988 40.800 0.290 0.000 1.243 65 D HN 0.199 nan 8.370 nan 0.000 0.462 66 L N 0.916 122.107 121.223 -0.053 0.000 2.350 66 L HA 0.737 6.542 4.340 2.442 0.000 0.260 66 L C 1.091 177.922 176.870 -0.065 0.000 1.015 66 L CA -0.759 54.038 54.840 -0.072 0.000 0.821 66 L CB 2.059 44.053 42.059 -0.107 0.000 1.370 66 L HN 0.803 nan 8.230 nan 0.000 0.416 67 G N 0.704 109.461 108.800 -0.072 0.000 2.221 67 G HA2 -0.299 5.126 3.960 2.442 0.000 0.265 67 G HA3 -0.299 5.126 3.960 2.442 0.000 0.265 67 G C 0.779 175.687 174.900 0.014 0.000 1.041 67 G CA 0.799 45.884 45.100 -0.025 0.000 0.807 67 G HN 0.741 nan 8.290 nan 0.000 0.502 68 I N -0.872 119.663 120.570 -0.059 0.000 2.493 68 I HA 0.044 5.679 4.170 2.442 0.000 0.254 68 I C 1.069 177.193 176.117 0.012 0.000 1.160 68 I CA 0.727 62.019 61.300 -0.013 0.000 1.445 68 I CB 0.128 38.112 38.000 -0.027 0.000 1.086 68 I HN 0.427 nan 8.210 nan 0.000 0.433 69 H N -0.122 119.018 119.070 0.116 0.000 2.623 69 H HA 0.158 6.179 4.556 2.441 0.000 0.299 69 H C 1.529 176.950 175.328 0.155 0.000 1.052 69 H CA -0.035 56.089 56.048 0.127 0.000 1.231 69 H CB 1.088 30.939 29.762 0.150 0.000 1.389 69 H HN 0.186 nan 8.280 nan 0.000 0.469 70 S N 3.592 119.491 115.700 0.332 0.000 2.380 70 S HA -0.329 5.606 4.470 2.442 0.000 0.229 70 S C 1.982 176.885 174.600 0.505 0.000 1.043 70 S CA 1.480 59.949 58.200 0.448 0.000 1.038 70 S CB -0.171 63.355 63.200 0.543 0.000 0.872 70 S HN 0.768 nan 8.310 nan 0.000 0.456 71 R N 1.751 122.396 120.500 0.241 0.000 2.280 71 R HA 0.108 5.913 4.340 2.442 0.000 0.207 71 R C 0.429 176.788 176.300 0.097 0.000 1.043 71 R CA 1.016 57.131 56.100 0.025 0.000 1.006 71 R CB -0.609 29.514 30.300 -0.295 0.000 0.885 71 R HN 0.437 nan 8.270 nan 0.000 0.467 72 E N 1.052 121.415 120.200 0.272 0.000 2.515 72 E HA -0.048 5.767 4.350 2.442 0.000 0.315 72 E C -0.220 176.657 176.600 0.461 0.000 1.523 72 E CA -0.460 56.178 56.400 0.398 0.000 1.704 72 E CB -0.105 29.832 29.700 0.395 0.000 1.395 72 E HN 0.361 nan 8.360 nan 0.000 0.490 73 W N 0.411 121.802 121.300 0.151 0.000 2.313 73 W HA -0.226 5.896 4.660 2.437 0.000 0.293 73 W C 1.851 178.514 176.519 0.239 0.000 1.216 73 W CA 0.443 57.860 57.345 0.120 0.000 1.223 73 W CB -0.569 28.734 29.460 -0.263 0.000 1.138 73 W HN 0.422 nan 8.180 nan 0.000 0.535 74 I N 1.026 121.881 120.570 0.475 0.000 2.454 74 I HA -0.272 5.363 4.170 2.442 0.000 0.254 74 I C 2.519 178.776 176.117 0.234 0.000 1.156 74 I CA 2.380 63.928 61.300 0.413 0.000 1.433 74 I CB -0.846 37.344 38.000 0.317 0.000 1.082 74 I HN 0.041 nan 8.210 nan 0.000 0.432 75 T N -2.163 112.510 114.554 0.198 0.000 2.770 75 T HA -0.174 5.641 4.350 2.442 0.000 0.263 75 T C 1.822 176.507 174.700 -0.025 0.000 1.039 75 T CA 1.303 63.436 62.100 0.056 0.000 1.142 75 T CB -0.550 68.355 68.868 0.061 0.000 0.868 75 T HN 0.360 nan 8.240 nan 0.000 0.435 76 Q N 1.589 121.390 119.800 0.002 0.000 2.124 76 Q HA 0.271 6.076 4.340 2.442 0.000 0.202 76 Q C 2.676 178.661 176.000 -0.025 0.000 0.977 76 Q CA 1.617 57.358 55.803 -0.104 0.000 0.850 76 Q CB -0.784 27.764 28.738 -0.316 0.000 0.901 76 Q HN 0.736 nan 8.270 nan 0.000 0.429 77 A N -0.133 122.753 122.820 0.110 0.000 1.933 77 A HA -0.178 5.607 4.320 2.442 0.000 0.218 77 A C 2.198 179.805 177.584 0.039 0.000 1.175 77 A CA 1.863 53.984 52.037 0.140 0.000 0.628 77 A CB -0.811 18.324 19.000 0.224 0.000 0.814 77 A HN 0.355 nan 8.150 nan 0.000 0.444 78 T N -0.478 114.036 114.554 -0.068 0.000 2.904 78 T HA 0.028 5.844 4.350 2.442 0.000 0.267 78 T C 1.927 176.356 174.700 -0.451 0.000 1.059 78 T CA 1.170 63.114 62.100 -0.260 0.000 1.137 78 T CB -0.406 68.218 68.868 -0.406 0.000 0.879 78 T HN 0.574 nan 8.240 nan 0.000 0.467 79 G N 1.013 109.598 108.800 -0.358 0.000 2.422 79 G HA2 -0.155 5.271 3.960 2.442 0.000 0.218 79 G HA3 -0.155 5.271 3.960 2.442 0.000 0.218 79 G C 1.671 176.476 174.900 -0.158 0.000 1.146 79 G CA 0.713 45.634 45.100 -0.298 0.000 0.769 79 G HN 0.422 nan 8.290 nan 0.000 0.547 80 V N -0.584 119.236 119.914 -0.157 0.000 2.343 80 V HA -0.144 5.442 4.120 2.442 0.000 0.247 80 V C 2.247 178.223 176.094 -0.196 0.000 1.051 80 V CA 1.799 63.897 62.300 -0.337 0.000 1.036 80 V CB -0.559 30.953 31.823 -0.519 0.000 0.654 80 V HN 0.619 nan 8.190 nan 0.000 0.451 81 W N -0.079 121.107 121.300 -0.190 0.000 2.358 81 W HA -0.185 5.959 4.660 2.474 0.000 0.303 81 W C 2.242 178.590 176.519 -0.285 0.000 1.208 81 W CA 1.470 58.694 57.345 -0.203 0.000 1.274 81 W CB -0.329 29.059 29.460 -0.120 0.000 1.138 81 W HN 0.209 nan 8.180 nan 0.000 0.515 82 F N 0.713 120.485 119.950 -0.296 0.000 2.095 82 F HA -0.221 5.765 4.527 2.432 0.000 0.298 82 F C 2.568 177.480 175.800 -1.480 0.000 1.104 82 F CA 1.654 59.113 58.000 -0.901 0.000 1.232 82 F CB -1.701 36.880 39.000 -0.699 0.000 0.987 82 F HN -0.011 nan 8.300 nan 0.000 0.475 83 A N -0.287 122.176 122.820 -0.596 0.000 1.892 83 A HA -0.303 5.482 4.320 2.442 0.000 0.218 83 A C 2.243 179.681 177.584 -0.243 0.000 1.188 83 A CA 2.387 54.259 52.037 -0.274 0.000 0.631 83 A CB -0.779 18.414 19.000 0.323 0.000 0.822 83 A HN 0.264 nan 8.150 nan 0.000 0.447 84 K N 0.091 120.348 120.400 -0.238 0.000 2.057 84 K HA -0.138 5.647 4.320 2.442 0.000 0.206 84 K C 1.969 178.210 176.600 -0.599 0.000 1.050 84 K CA 2.021 58.128 56.287 -0.299 0.000 0.935 84 K CB -0.267 31.992 32.500 -0.401 0.000 0.715 84 K HN 0.285 nan 8.250 nan 0.000 0.439 85 K N -0.183 119.608 120.400 -1.015 0.000 2.063 85 K HA -0.091 5.694 4.320 2.442 0.000 0.208 85 K C 1.775 177.917 176.600 -0.763 0.000 1.048 85 K CA 1.503 57.110 56.287 -1.134 0.000 0.928 85 K CB -0.483 30.986 32.500 -1.718 0.000 0.713 85 K HN 0.106 nan 8.250 nan 0.000 0.442 86 F N 0.935 120.392 119.950 -0.822 0.000 2.126 86 F HA -0.162 5.830 4.527 2.442 0.000 0.299 86 F C 2.491 178.235 175.800 -0.094 0.000 1.096 86 F CA 1.744 59.412 58.000 -0.553 0.000 1.255 86 F CB -1.733 36.858 39.000 -0.682 0.000 0.997 86 F HN 0.288 nan 8.300 nan 0.000 0.479 87 T N -2.742 111.805 114.554 -0.013 0.000 2.995 87 T HA -0.098 5.717 4.350 2.442 0.000 0.269 87 T C 1.701 176.312 174.700 -0.147 0.000 1.091 87 T CA 1.289 63.275 62.100 -0.191 0.000 1.128 87 T CB -0.313 68.144 68.868 -0.684 0.000 0.891 87 T HN 0.334 nan 8.240 nan 0.000 0.492 88 E N 0.860 120.967 120.200 -0.156 0.000 2.086 88 E HA -0.042 5.773 4.350 2.442 0.000 0.190 88 E C 1.610 178.195 176.600 -0.025 0.000 0.975 88 E CA 1.033 57.365 56.400 -0.113 0.000 0.813 88 E CB 0.043 29.609 29.700 -0.223 0.000 0.768 88 E HN 0.463 nan 8.360 nan 0.000 0.457 89 D N -0.611 119.791 120.400 0.002 0.000 2.323 89 D HA -0.070 6.035 4.640 2.442 0.000 0.209 89 D C -0.149 176.355 176.300 0.339 0.000 0.973 89 D CA 0.241 54.327 54.000 0.144 0.000 0.874 89 D CB 0.035 40.890 40.800 0.090 0.000 0.930 89 D HN 0.079 nan 8.370 nan 0.000 0.521 90 Y N 0.819 121.295 120.300 0.295 0.000 2.605 90 Y HA 0.328 6.343 4.550 2.441 0.000 0.336 90 Y C 1.429 177.365 175.900 0.060 0.000 1.111 90 Y CA 0.592 58.779 58.100 0.144 0.000 1.422 90 Y CB 0.198 38.687 38.460 0.049 0.000 1.193 90 Y HN 0.163 nan 8.280 nan 0.000 0.526 91 G N 4.544 112.955 108.800 -0.648 0.000 2.157 91 G HA2 -0.235 5.190 3.960 2.442 0.000 0.248 91 G HA3 -0.235 5.190 3.960 2.442 0.000 0.248 91 G C 0.643 175.428 174.900 -0.192 0.000 0.979 91 G CA 0.519 45.316 45.100 -0.504 0.000 0.650 91 G HN 0.568 nan 8.290 nan 0.000 0.529 92 Q N -0.684 119.063 119.800 -0.090 0.000 2.586 92 Q HA 0.162 5.967 4.340 2.442 0.000 0.243 92 Q C 0.178 176.183 176.000 0.008 0.000 0.846 92 Q CA 0.609 56.398 55.803 -0.024 0.000 0.959 92 Q CB 0.559 29.301 28.738 0.007 0.000 1.227 92 Q HN 0.510 nan 8.270 nan 0.000 0.611 93 D N 2.136 122.574 120.400 0.064 0.000 2.317 93 D HA 0.180 6.285 4.640 2.442 0.000 0.234 93 D C -1.908 174.434 176.300 0.071 0.000 1.112 93 D CA -2.027 52.030 54.000 0.093 0.000 0.840 93 D CB 1.970 42.880 40.800 0.183 0.000 1.078 93 D HN -0.214 nan 8.370 nan 0.000 0.486 94 P HA -0.232 nan 4.420 nan 0.000 0.215 94 P C 1.317 178.625 177.300 0.015 0.000 1.163 94 P CA 1.048 64.147 63.100 -0.001 0.000 0.894 94 P CB 0.162 31.857 31.700 -0.008 0.000 0.791 95 S N -1.915 113.809 115.700 0.040 0.000 2.343 95 S HA -0.197 5.738 4.470 2.442 0.000 0.219 95 S C 1.827 176.485 174.600 0.096 0.000 1.033 95 S CA 1.156 59.381 58.200 0.042 0.000 1.014 95 S CB -1.157 62.057 63.200 0.024 0.000 0.915 95 S HN 0.011 nan 8.310 nan 0.000 0.435 96 F N 2.256 122.223 119.950 0.028 0.000 2.216 96 F HA -0.015 5.982 4.527 2.449 0.000 0.300 96 F C 2.341 178.200 175.800 0.098 0.000 1.085 96 F CA 1.880 59.928 58.000 0.081 0.000 1.326 96 F CB -1.018 38.104 39.000 0.203 0.000 1.027 96 F HN 0.203 nan 8.300 nan 0.000 0.497 97 T N 0.329 114.865 114.554 -0.030 0.000 2.821 97 T HA -0.104 5.711 4.350 2.442 0.000 0.267 97 T C 2.264 176.924 174.700 -0.067 0.000 1.046 97 T CA 1.243 63.282 62.100 -0.101 0.000 1.139 97 T CB -0.689 68.063 68.868 -0.194 0.000 0.871 97 T HN 0.336 nan 8.240 nan 0.000 0.454 98 A N 1.109 123.890 122.820 -0.064 0.000 1.902 98 A HA 0.005 5.790 4.320 2.442 0.000 0.217 98 A C 2.257 179.795 177.584 -0.076 0.000 1.181 98 A CA 1.081 53.087 52.037 -0.051 0.000 0.623 98 A CB -0.715 18.261 19.000 -0.039 0.000 0.818 98 A HN 0.507 nan 8.150 nan 0.000 0.443 99 I N -1.090 119.409 120.570 -0.118 0.000 2.142 99 I HA -0.230 5.405 4.170 2.442 0.000 0.240 99 I C 2.299 178.295 176.117 -0.202 0.000 1.078 99 I CA 1.115 62.332 61.300 -0.137 0.000 1.343 99 I CB -0.264 37.667 38.000 -0.116 0.000 1.046 99 I HN 0.271 nan 8.210 nan 0.000 0.405 100 L N 0.388 121.391 121.223 -0.367 0.000 2.275 100 L HA -0.176 5.629 4.340 2.442 0.000 0.215 100 L C 1.710 178.456 176.870 -0.206 0.000 1.119 100 L CA 1.757 56.367 54.840 -0.382 0.000 0.790 100 L CB -0.786 40.876 42.059 -0.662 0.000 0.919 100 L HN 0.195 nan 8.230 nan 0.000 0.443 101 D N -1.820 118.538 120.400 -0.070 0.000 2.347 101 D HA -0.004 6.101 4.640 2.442 0.000 0.215 101 D C 1.710 177.989 176.300 -0.035 0.000 0.976 101 D CA 0.752 54.747 54.000 -0.008 0.000 0.884 101 D CB 0.506 41.331 40.800 0.042 0.000 0.915 101 D HN 0.268 nan 8.370 nan 0.000 0.526 102 S N -1.148 114.521 115.700 -0.051 0.000 2.628 102 S HA 0.267 6.203 4.470 2.442 0.000 0.246 102 S C 0.660 175.245 174.600 -0.025 0.000 1.062 102 S CA -0.218 57.963 58.200 -0.031 0.000 1.028 102 S CB 1.451 64.639 63.200 -0.021 0.000 0.985 102 S HN 0.055 nan 8.310 nan 0.000 0.551 103 M N 1.231 120.802 119.600 -0.048 0.000 2.619 103 M HA 0.486 6.432 4.480 2.442 0.000 0.297 103 M C -1.762 174.507 176.300 -0.051 0.000 1.229 103 M CA -0.755 54.532 55.300 -0.021 0.000 0.860 103 M CB 1.868 34.468 32.600 -0.000 0.000 1.741 103 M HN -0.150 nan 8.290 nan 0.000 0.462 104 D N 1.388 121.791 120.400 0.006 0.000 2.228 104 D HA 0.685 6.790 4.640 2.442 0.000 0.247 104 D C -0.987 175.306 176.300 -0.011 0.000 0.995 104 D CA -0.142 53.829 54.000 -0.049 0.000 0.903 104 D CB 1.863 42.658 40.800 -0.008 0.000 1.205 104 D HN 0.386 nan 8.370 nan 0.000 0.459 105 I N 1.141 121.642 120.570 -0.115 0.000 2.465 105 I HA 0.328 5.963 4.170 2.442 0.000 0.291 105 I C -0.906 175.205 176.117 -0.010 0.000 1.014 105 I CA -0.777 60.537 61.300 0.024 0.000 1.093 105 I CB 1.321 39.225 38.000 -0.159 0.000 1.267 105 I HN 0.071 nan 8.210 nan 0.000 0.431 106 F N 6.648 126.802 119.950 0.339 0.000 2.402 106 F HA 0.475 6.467 4.527 2.442 0.000 0.355 106 F C -0.377 175.416 175.800 -0.012 0.000 1.123 106 F CA -0.647 57.531 58.000 0.296 0.000 1.021 106 F CB 1.570 40.912 39.000 0.570 0.000 1.160 106 F HN 0.211 nan 8.300 nan 0.000 0.451 107 L N 3.962 125.288 121.223 0.171 0.000 2.298 107 L HA 0.452 6.257 4.340 2.442 0.000 0.284 107 L C -0.455 176.364 176.870 -0.086 0.000 1.013 107 L CA -0.266 54.593 54.840 0.032 0.000 0.824 107 L CB 1.378 43.628 42.059 0.318 0.000 1.221 107 L HN 0.626 nan 8.230 nan 0.000 0.418 108 E N 4.759 124.781 120.200 -0.297 0.000 2.063 108 E HA 0.243 6.058 4.350 2.442 0.000 0.265 108 E C 0.526 177.085 176.600 -0.068 0.000 0.919 108 E CA -0.205 56.106 56.400 -0.148 0.000 0.756 108 E CB 0.733 30.343 29.700 -0.150 0.000 1.120 108 E HN 0.792 nan 8.360 nan 0.000 0.414 109 I N 3.040 123.610 120.570 -0.001 0.000 2.252 109 I HA -0.115 5.521 4.170 2.442 0.000 0.245 109 I C 0.404 176.483 176.117 -0.063 0.000 1.102 109 I CA 0.675 61.960 61.300 -0.024 0.000 1.385 109 I CB 0.325 38.338 38.000 0.021 0.000 1.064 109 I HN 0.317 nan 8.210 nan 0.000 0.414 110 V N 0.853 120.767 119.914 0.001 0.000 2.320 110 V HA 0.134 5.719 4.120 2.442 0.000 0.268 110 V C 0.834 176.966 176.094 0.064 0.000 1.021 110 V CA -0.212 62.058 62.300 -0.049 0.000 0.813 110 V CB 0.571 32.360 31.823 -0.056 0.000 1.054 110 V HN 0.161 nan 8.190 nan 0.000 0.444 111 T N 1.172 115.765 114.554 0.064 0.000 2.915 111 T HA -0.101 5.714 4.350 2.442 0.000 0.269 111 T C 1.001 175.784 174.700 0.137 0.000 1.071 111 T CA 1.472 63.650 62.100 0.130 0.000 1.132 111 T CB -0.154 68.814 68.868 0.166 0.000 0.878 111 T HN 0.674 nan 8.240 nan 0.000 0.479 112 N N 1.132 119.913 118.700 0.135 0.000 2.918 112 N HA 0.144 6.349 4.740 2.442 0.000 0.270 112 N C -2.078 173.567 175.510 0.225 0.000 1.536 112 N CA -1.897 51.260 53.050 0.180 0.000 0.877 112 N CB 1.409 40.018 38.487 0.204 0.000 1.190 112 N HN 0.027 nan 8.380 nan 0.000 0.492 113 P HA -0.097 nan 4.420 nan 0.000 0.218 113 P C 0.271 177.736 177.300 0.275 0.000 1.149 113 P CA 1.117 64.365 63.100 0.245 0.000 0.817 113 P CB 0.473 32.304 31.700 0.219 0.000 0.785 114 D N 0.270 120.811 120.400 0.236 0.000 2.117 114 D HA -0.086 6.019 4.640 2.442 0.000 0.198 114 D C 2.399 178.865 176.300 0.277 0.000 0.982 114 D CA 1.687 55.819 54.000 0.219 0.000 0.828 114 D CB -1.179 39.732 40.800 0.185 0.000 0.967 114 D HN 0.209 nan 8.370 nan 0.000 0.464 115 G N -0.026 108.983 108.800 0.349 0.000 2.408 115 G HA2 -0.259 5.167 3.960 2.442 0.000 0.217 115 G HA3 -0.259 5.167 3.960 2.442 0.000 0.217 115 G C 1.449 176.687 174.900 0.563 0.000 1.150 115 G CA 0.145 45.547 45.100 0.503 0.000 0.776 115 G HN 0.170 nan 8.290 nan 0.000 0.542 116 F N 2.507 122.650 119.950 0.322 0.000 2.102 116 F HA 0.040 6.031 4.527 2.440 0.000 0.298 116 F C 2.813 178.825 175.800 0.353 0.000 1.105 116 F CA 1.065 59.257 58.000 0.321 0.000 1.239 116 F CB -0.553 38.568 39.000 0.201 0.000 0.991 116 F HN 0.228 nan 8.300 nan 0.000 0.474 117 A N -0.333 122.662 122.820 0.291 0.000 1.908 117 A HA -0.270 5.515 4.320 2.442 0.000 0.218 117 A C 2.203 179.889 177.584 0.171 0.000 1.181 117 A CA 1.776 53.896 52.037 0.137 0.000 0.627 117 A CB -1.674 17.405 19.000 0.131 0.000 0.818 117 A HN 0.471 nan 8.150 nan 0.000 0.445 118 F N 1.763 121.753 119.950 0.067 0.000 2.216 118 F HA -0.158 5.833 4.527 2.441 0.000 0.300 118 F C 2.727 178.554 175.800 0.046 0.000 1.085 118 F CA 2.163 60.157 58.000 -0.010 0.000 1.326 118 F CB -0.404 38.497 39.000 -0.165 0.000 1.027 118 F HN 0.368 nan 8.300 nan 0.000 0.497 119 T N -3.581 111.112 114.554 0.232 0.000 2.962 119 T HA -0.170 5.645 4.350 2.442 0.000 0.270 119 T C 1.869 176.575 174.700 0.010 0.000 1.088 119 T CA 1.501 63.688 62.100 0.144 0.000 1.127 119 T CB -0.612 68.468 68.868 0.354 0.000 0.883 119 T HN 0.403 nan 8.240 nan 0.000 0.493 120 H N 0.061 119.143 119.070 0.021 0.000 2.465 120 H HA 0.268 6.289 4.556 2.441 0.000 0.289 120 H C 2.567 177.838 175.328 -0.095 0.000 1.022 120 H CA 1.183 57.221 56.048 -0.017 0.000 1.340 120 H CB 0.287 29.943 29.762 -0.176 0.000 1.437 120 H HN 0.498 nan 8.280 nan 0.000 0.539 121 S N -0.403 115.261 115.700 -0.060 0.000 2.412 121 S HA -0.025 5.910 4.470 2.442 0.000 0.223 121 S C 1.661 176.082 174.600 -0.297 0.000 1.048 121 S CA 0.595 58.701 58.200 -0.157 0.000 0.954 121 S CB 0.442 63.556 63.200 -0.144 0.000 0.840 121 S HN 0.272 nan 8.310 nan 0.000 0.503 122 Q N -0.119 119.323 119.800 -0.596 0.000 2.471 122 Q HA 0.375 6.180 4.340 2.442 0.000 0.259 122 Q C -0.302 175.382 176.000 -0.527 0.000 0.850 122 Q CA 0.224 55.624 55.803 -0.672 0.000 0.981 122 Q CB 0.179 28.238 28.738 -1.132 0.000 1.180 122 Q HN 0.434 nan 8.270 nan 0.000 0.571 123 N N 0.698 119.058 118.700 -0.566 0.000 2.571 123 N HA 0.135 6.341 4.740 2.442 0.000 0.286 123 N C 0.092 175.572 175.510 -0.050 0.000 1.138 123 N CA 0.024 52.975 53.050 -0.165 0.000 0.859 123 N CB 1.553 40.107 38.487 0.112 0.000 1.414 123 N HN -0.152 nan 8.380 nan 0.000 0.529 124 R N 3.219 123.640 120.500 -0.132 0.000 2.159 124 R HA 0.129 5.935 4.340 2.442 0.000 0.237 124 R C 0.656 176.822 176.300 -0.224 0.000 1.131 124 R CA 1.562 57.506 56.100 -0.260 0.000 0.982 124 R CB -0.168 29.903 30.300 -0.382 0.000 0.868 124 R HN 0.678 nan 8.270 nan 0.000 0.453 125 L N -0.032 121.143 121.223 -0.080 0.000 2.741 125 L HA 0.206 6.011 4.340 2.442 0.000 0.237 125 L C 0.248 177.121 176.870 0.005 0.000 1.178 125 L CA -0.708 54.077 54.840 -0.093 0.000 0.973 125 L CB -0.160 41.858 42.059 -0.068 0.000 1.255 125 L HN 0.224 nan 8.230 nan 0.000 0.498 126 W N 2.962 124.266 121.300 0.007 0.000 2.210 126 W HA 0.051 6.176 4.660 2.442 0.000 0.330 126 W C 0.923 177.472 176.519 0.050 0.000 1.334 126 W CA 0.121 57.528 57.345 0.103 0.000 1.227 126 W CB 0.817 30.489 29.460 0.353 0.000 1.178 126 W HN 0.316 nan 8.180 nan 0.000 0.560 127 R N 2.517 122.627 120.500 -0.651 0.000 2.412 127 R HA 0.206 6.011 4.340 2.442 0.000 0.212 127 R C 0.171 176.318 176.300 -0.254 0.000 0.878 127 R CA -0.241 55.651 56.100 -0.347 0.000 1.022 127 R CB 0.234 30.296 30.300 -0.396 0.000 1.265 127 R HN 0.215 nan 8.270 nan 0.000 0.620 128 K N 1.657 121.664 120.400 -0.656 0.000 2.318 128 K HA 0.163 5.948 4.320 2.442 0.000 0.243 128 K C 0.329 177.064 176.600 0.226 0.000 1.047 128 K CA 0.160 56.337 56.287 -0.182 0.000 0.937 128 K CB 0.606 32.945 32.500 -0.269 0.000 1.225 128 K HN 0.119 nan 8.250 nan 0.000 0.506 129 T N -1.021 113.671 114.554 0.230 0.000 2.801 129 T HA 0.214 6.029 4.350 2.442 0.000 0.324 129 T C 0.764 175.645 174.700 0.301 0.000 1.088 129 T CA -0.510 61.736 62.100 0.243 0.000 0.975 129 T CB 0.453 69.382 68.868 0.103 0.000 1.316 129 T HN 0.323 nan 8.240 nan 0.000 0.533 130 R N 0.523 121.089 120.500 0.109 0.000 2.662 130 R HA 0.274 6.079 4.340 2.442 0.000 0.396 130 R C 0.421 176.588 176.300 -0.220 0.000 1.096 130 R CA -0.258 55.816 56.100 -0.042 0.000 1.081 130 R CB -0.161 30.092 30.300 -0.079 0.000 1.382 130 R HN 0.843 nan 8.270 nan 0.000 0.580 131 S N -0.571 114.880 115.700 -0.415 0.000 2.576 131 S HA 0.349 6.285 4.470 2.442 0.000 0.276 131 S C 0.328 174.581 174.600 -0.579 0.000 1.339 131 S CA -0.561 56.987 58.200 -1.086 0.000 1.039 131 S CB 2.127 64.843 63.200 -0.807 0.000 0.902 131 S HN -0.012 nan 8.310 nan 0.000 0.516 132 V N 2.617 122.188 119.914 -0.570 0.000 2.540 132 V HA 0.595 6.180 4.120 2.442 0.000 0.302 132 V C 0.005 176.054 176.094 -0.074 0.000 1.035 132 V CA -0.093 62.114 62.300 -0.155 0.000 0.873 132 V CB 1.839 33.654 31.823 -0.013 0.000 0.992 132 V HN 1.203 nan 8.190 nan 0.000 0.428 133 T N 3.271 117.814 114.554 -0.019 0.000 3.257 133 T HA 0.220 6.036 4.350 2.442 0.000 0.176 133 T C 0.894 175.623 174.700 0.049 0.000 0.892 133 T CA 0.846 62.964 62.100 0.030 0.000 1.147 133 T CB 0.429 69.322 68.868 0.041 0.000 1.840 133 T HN 0.665 nan 8.240 nan 0.000 0.375 134 S N 0.542 116.271 115.700 0.048 0.000 2.154 134 S HA 0.235 6.170 4.470 2.442 0.000 0.201 134 S C 0.772 175.387 174.600 0.025 0.000 1.305 134 S CA -0.086 58.140 58.200 0.045 0.000 1.238 134 S CB -0.041 63.192 63.200 0.054 0.000 0.810 134 S HN 0.292 nan 8.310 nan 0.000 0.411 135 S N 1.171 116.882 115.700 0.018 0.000 3.965 135 S HA 0.497 6.432 4.470 2.442 0.000 0.195 135 S C -0.670 173.924 174.600 -0.010 0.000 1.449 135 S CA -0.367 57.838 58.200 0.007 0.000 0.965 135 S CB -0.937 62.268 63.200 0.009 0.000 1.459 135 S HN 0.529 nan 8.310 nan 0.000 0.476 136 S N 3.349 119.038 115.700 -0.018 0.000 2.548 136 S HA 0.484 6.420 4.470 2.442 0.000 0.276 136 S C 0.850 175.430 174.600 -0.033 0.000 1.129 136 S CA -0.837 57.338 58.200 -0.041 0.000 0.931 136 S CB 0.883 64.036 63.200 -0.079 0.000 1.068 136 S HN 0.488 nan 8.310 nan 0.000 0.480 137 L N 2.058 123.261 121.223 -0.033 0.000 2.005 137 L HA 0.019 5.825 4.340 2.442 0.000 0.207 137 L C 1.370 178.226 176.870 -0.022 0.000 1.072 137 L CA 0.725 55.552 54.840 -0.021 0.000 0.744 137 L CB -0.669 41.381 42.059 -0.016 0.000 0.895 137 L HN 0.614 nan 8.230 nan 0.000 0.433 138 c N 0.152 118.733 118.600 -0.032 0.000 2.746 138 c HA 0.177 6.212 4.570 2.442 0.000 0.403 138 c C 0.728 174.816 174.090 -0.003 0.000 1.270 138 c CA -0.531 55.790 56.329 -0.012 0.000 1.978 138 c CB 0.789 43.274 42.510 -0.042 0.000 2.724 138 c HN 0.205 nan 8.230 nan 0.000 0.678 139 V N 1.976 121.930 119.914 0.066 0.000 2.914 139 V HA 0.884 6.469 4.120 2.442 0.000 0.314 139 V C 0.147 176.379 176.094 0.229 0.000 1.084 139 V CA 1.018 63.357 62.300 0.065 0.000 0.963 139 V CB 1.473 33.262 31.823 -0.057 0.000 1.025 139 V HN 1.837 nan 8.190 nan 0.000 0.432 140 G N 3.251 112.139 108.800 0.147 0.000 2.716 140 G HA2 0.081 5.506 3.960 2.442 0.000 0.686 140 G HA3 0.081 5.506 3.960 2.442 0.000 0.686 140 G C -1.170 173.843 174.900 0.187 0.000 1.337 140 G CA -0.266 44.961 45.100 0.211 0.000 0.829 140 G HN 1.464 nan 8.290 nan 0.000 0.599 141 V N 1.419 121.401 119.914 0.114 0.000 2.823 141 V HA 0.569 6.154 4.120 2.442 0.000 0.312 141 V C -0.184 175.937 176.094 0.045 0.000 1.072 141 V CA -0.530 61.809 62.300 0.064 0.000 0.937 141 V CB 2.014 33.794 31.823 -0.073 0.000 1.013 141 V HN 0.966 nan 8.190 nan 0.000 0.430 142 D N 2.640 123.066 120.400 0.044 0.000 2.383 142 D HA 0.274 6.379 4.640 2.442 0.000 0.245 142 D C 1.051 177.454 176.300 0.171 0.000 1.263 142 D CA 0.326 54.405 54.000 0.132 0.000 0.936 142 D CB 1.558 42.434 40.800 0.128 0.000 1.053 142 D HN 0.663 nan 8.370 nan 0.000 0.507 143 A N 4.432 127.357 122.820 0.175 0.000 2.076 143 A HA -0.238 5.548 4.320 2.442 0.000 0.220 143 A C 1.799 179.575 177.584 0.320 0.000 1.160 143 A CA 1.016 53.141 52.037 0.147 0.000 0.653 143 A CB -0.286 18.787 19.000 0.121 0.000 0.801 143 A HN 0.543 nan 8.150 nan 0.000 0.455 144 N N -0.705 118.214 118.700 0.364 0.000 2.322 144 N HA 0.098 6.303 4.740 2.442 0.000 0.216 144 N C 0.829 176.591 175.510 0.421 0.000 1.144 144 N CA 0.170 53.495 53.050 0.459 0.000 0.830 144 N CB -0.127 38.537 38.487 0.295 0.000 1.034 144 N HN 0.443 nan 8.380 nan 0.000 0.484 145 R N -1.240 119.482 120.500 0.370 0.000 2.549 145 R HA 0.233 6.039 4.340 2.442 0.000 0.361 145 R C 0.615 177.089 176.300 0.291 0.000 0.969 145 R CA -0.067 56.198 56.100 0.276 0.000 1.158 145 R CB 0.175 30.581 30.300 0.176 0.000 1.456 145 R HN 0.165 nan 8.270 nan 0.000 0.540 146 N N -0.070 118.818 118.700 0.314 0.000 2.254 146 N HA 0.013 6.218 4.740 2.442 0.000 0.190 146 N C -0.474 175.079 175.510 0.071 0.000 1.107 146 N CA -0.080 53.087 53.050 0.196 0.000 0.869 146 N CB 0.441 38.891 38.487 -0.061 0.000 0.983 146 N HN 0.014 nan 8.380 nan 0.000 0.487 147 W N 1.452 122.794 121.300 0.069 0.000 2.150 147 W HA 0.130 6.256 4.660 2.443 0.000 0.341 147 W C 0.634 177.178 176.519 0.042 0.000 1.276 147 W CA -0.404 56.916 57.345 -0.042 0.000 1.238 147 W CB 0.207 29.655 29.460 -0.020 0.000 1.128 147 W HN -0.005 nan 8.180 nan 0.000 0.581 148 D N 1.726 122.235 120.400 0.182 0.000 2.608 148 D HA 0.377 6.482 4.640 2.442 0.000 0.224 148 D C -0.802 175.668 176.300 0.284 0.000 1.123 148 D CA 0.141 54.254 54.000 0.188 0.000 1.030 148 D CB -0.577 40.295 40.800 0.120 0.000 1.093 148 D HN 0.355 nan 8.370 nan 0.000 0.497 149 A N 1.400 124.323 122.820 0.171 0.000 2.768 149 A HA 0.583 6.368 4.320 2.442 0.000 0.298 149 A C 0.892 178.183 177.584 -0.489 0.000 1.159 149 A CA -0.320 51.674 52.037 -0.071 0.000 0.783 149 A CB 0.447 19.550 19.000 0.172 0.000 1.333 149 A HN 0.548 nan 8.150 nan 0.000 0.412 150 G N 0.903 109.267 108.800 -0.726 0.000 2.198 150 G HA2 -0.216 5.209 3.960 2.442 0.000 0.260 150 G HA3 -0.216 5.209 3.960 2.442 0.000 0.260 150 G C 0.120 174.872 174.900 -0.248 0.000 1.025 150 G CA 0.389 45.060 45.100 -0.714 0.000 0.769 150 G HN 1.787 nan 8.290 nan 0.000 0.507 151 F N 0.825 120.641 119.950 -0.222 0.000 2.623 151 F HA 0.366 6.358 4.527 2.442 0.000 0.383 151 F C 1.584 177.245 175.800 -0.231 0.000 1.077 151 F CA 1.574 59.466 58.000 -0.180 0.000 1.268 151 F CB 0.457 39.368 39.000 -0.147 0.000 1.053 151 F HN 1.141 nan 8.300 nan 0.000 0.571 152 G N 3.884 111.847 108.800 -1.395 0.000 2.205 152 G HA2 -0.313 5.113 3.960 2.442 0.000 0.261 152 G HA3 -0.313 5.113 3.960 2.442 0.000 0.261 152 G C 0.522 175.185 174.900 -0.395 0.000 0.980 152 G CA 0.359 44.788 45.100 -1.119 0.000 0.632 152 G HN 0.712 nan 8.290 nan 0.000 0.533 153 K N 0.681 120.929 120.400 -0.253 0.000 2.118 153 K HA 0.653 6.439 4.320 2.442 0.000 0.240 153 K C 1.094 177.663 176.600 -0.052 0.000 1.035 153 K CA -0.223 56.007 56.287 -0.095 0.000 0.899 153 K CB 0.522 33.002 32.500 -0.032 0.000 1.085 153 K HN 0.643 nan 8.250 nan 0.000 0.498 154 A N 0.248 123.059 122.820 -0.015 0.000 2.587 154 A HA 0.306 6.092 4.320 2.442 0.000 0.233 154 A C 1.054 178.632 177.584 -0.009 0.000 1.049 154 A CA 1.073 53.103 52.037 -0.011 0.000 0.754 154 A CB -0.821 18.176 19.000 -0.005 0.000 0.977 154 A HN 0.903 nan 8.150 nan 0.000 0.509 155 G N -0.319 108.459 108.800 -0.037 0.000 2.159 155 G HA2 0.413 5.838 3.960 2.442 0.000 0.170 155 G HA3 0.413 5.838 3.960 2.442 0.000 0.170 155 G C 0.087 174.956 174.900 -0.052 0.000 1.007 155 G CA 0.414 45.479 45.100 -0.059 0.000 0.672 155 G HN 2.502 nan 8.290 nan 0.000 0.507 156 A N -1.060 121.742 122.820 -0.030 0.000 2.612 156 A HA 0.928 6.713 4.320 2.442 0.000 0.293 156 A C -0.318 177.267 177.584 0.001 0.000 1.075 156 A CA 0.505 52.546 52.037 0.006 0.000 0.680 156 A CB 1.214 20.256 19.000 0.070 0.000 1.279 156 A HN 1.665 nan 8.150 nan 0.000 0.411 157 S N -0.396 115.265 115.700 -0.066 0.000 2.549 157 S HA 0.545 6.481 4.470 2.442 0.000 0.297 157 S C 0.995 175.402 174.600 -0.322 0.000 1.115 157 S CA 0.274 58.406 58.200 -0.114 0.000 1.059 157 S CB 1.124 64.281 63.200 -0.072 0.000 1.046 157 S HN 1.766 nan 8.310 nan 0.000 0.506 158 S N 2.308 117.894 115.700 -0.191 0.000 2.556 158 S HA 0.188 6.124 4.470 2.442 0.000 0.216 158 S C 0.548 175.121 174.600 -0.044 0.000 0.970 158 S CA -0.279 57.825 58.200 -0.161 0.000 0.912 158 S CB -0.005 63.227 63.200 0.052 0.000 0.790 158 S HN 0.540 nan 8.310 nan 0.000 0.504 159 S N 2.626 118.253 115.700 -0.121 0.000 2.452 159 S HA 0.431 6.366 4.470 2.442 0.000 0.284 159 S C -1.911 172.317 174.600 -0.621 0.000 1.171 159 S CA -1.597 56.448 58.200 -0.258 0.000 1.064 159 S CB 0.989 64.092 63.200 -0.162 0.000 0.967 159 S HN 0.050 nan 8.310 nan 0.000 0.484 160 P HA -0.030 nan 4.420 nan 0.000 0.218 160 P C 0.783 177.730 177.300 -0.589 0.000 1.146 160 P CA 0.930 63.211 63.100 -1.365 0.000 0.813 160 P CB 0.046 31.298 31.700 -0.746 0.000 0.778 161 c N -2.041 116.356 118.600 -0.339 0.000 2.618 161 c HA 0.175 6.210 4.570 2.442 0.000 0.264 161 c C 1.532 175.549 174.090 -0.122 0.000 1.334 161 c CA -0.111 56.120 56.329 -0.164 0.000 1.731 161 c CB -1.497 40.946 42.510 -0.111 0.000 1.852 161 c HN 0.221 nan 8.230 nan 0.000 0.566 162 S N 0.923 116.539 115.700 -0.139 0.000 2.576 162 S HA 0.062 5.997 4.470 2.442 0.000 0.276 162 S C 1.167 175.721 174.600 -0.076 0.000 1.339 162 S CA -0.033 58.115 58.200 -0.086 0.000 1.039 162 S CB 0.517 63.677 63.200 -0.068 0.000 0.902 162 S HN 0.420 nan 8.310 nan 0.000 0.516 163 E N 1.792 121.931 120.200 -0.102 0.000 2.418 163 E HA -0.046 5.769 4.350 2.442 0.000 0.197 163 E C 1.217 177.746 176.600 -0.119 0.000 1.026 163 E CA 1.059 57.364 56.400 -0.158 0.000 0.862 163 E CB -0.104 29.498 29.700 -0.163 0.000 0.799 163 E HN 0.827 nan 8.360 nan 0.000 0.518 164 T N -2.215 112.302 114.554 -0.062 0.000 3.266 164 T HA 0.065 5.880 4.350 2.442 0.000 0.278 164 T C 0.128 174.832 174.700 0.006 0.000 1.010 164 T CA -0.695 61.386 62.100 -0.031 0.000 0.909 164 T CB -0.650 68.185 68.868 -0.055 0.000 1.122 164 T HN -0.073 nan 8.240 nan 0.000 0.536 165 Y N 4.321 124.539 120.300 -0.136 0.000 2.620 165 Y HA 0.175 6.190 4.550 2.442 0.000 0.330 165 Y C 1.294 177.128 175.900 -0.110 0.000 1.186 165 Y CA -0.745 57.237 58.100 -0.197 0.000 1.467 165 Y CB 0.508 38.872 38.460 -0.160 0.000 1.262 165 Y HN 0.507 nan 8.280 nan 0.000 0.550 166 H N 3.359 122.186 119.070 -0.405 0.000 2.548 166 H HA 0.441 6.462 4.556 2.442 0.000 0.265 166 H C 0.941 175.976 175.328 -0.488 0.000 0.969 166 H CA -0.364 55.454 56.048 -0.383 0.000 1.155 166 H CB -0.403 29.126 29.762 -0.389 0.000 1.394 166 H HN 0.900 nan 8.280 nan 0.000 0.570 167 G N 0.362 108.479 108.800 -1.138 0.000 2.663 167 G HA2 -0.283 5.142 3.960 2.442 0.000 0.686 167 G HA3 -0.283 5.142 3.960 2.442 0.000 0.686 167 G C 0.516 175.376 174.900 -0.067 0.000 1.288 167 G CA -0.165 44.516 45.100 -0.700 0.000 0.836 167 G HN 0.474 nan 8.290 nan 0.000 0.584 168 K N -0.605 119.778 120.400 -0.028 0.000 2.057 168 K HA 0.050 5.836 4.320 2.442 0.000 0.207 168 K C 0.963 177.703 176.600 0.234 0.000 1.049 168 K CA 2.131 58.514 56.287 0.160 0.000 0.931 168 K CB -0.162 32.423 32.500 0.141 0.000 0.714 168 K HN 1.076 nan 8.250 nan 0.000 0.440 169 Y N -3.512 116.754 120.300 -0.056 0.000 2.638 169 Y HA 0.587 6.602 4.550 2.442 0.000 0.335 169 Y C -1.070 174.162 175.900 -1.113 0.000 1.155 169 Y CA -1.583 56.210 58.100 -0.513 0.000 1.046 169 Y CB 0.646 38.930 38.460 -0.293 0.000 1.303 169 Y HN -0.071 nan 8.280 nan 0.000 0.460 170 A N 1.706 123.603 122.820 -1.539 0.000 2.546 170 A HA 0.223 6.008 4.320 2.442 0.000 0.243 170 A C 0.436 177.742 177.584 -0.464 0.000 1.063 170 A CA 0.668 52.034 52.037 -1.118 0.000 0.757 170 A CB -1.283 17.294 19.000 -0.704 0.000 0.991 170 A HN 1.064 nan 8.150 nan 0.000 0.503 171 N N 0.452 118.877 118.700 -0.458 0.000 2.782 171 N HA -0.261 5.944 4.740 2.442 0.000 0.251 171 N C 1.113 176.425 175.510 -0.330 0.000 1.101 171 N CA 0.688 53.497 53.050 -0.402 0.000 0.764 171 N CB -1.337 36.967 38.487 -0.305 0.000 1.122 171 N HN 0.974 nan 8.380 nan 0.000 0.561 172 S N -0.599 114.786 115.700 -0.525 0.000 2.423 172 S HA -0.099 5.837 4.470 2.442 0.000 0.231 172 S C 0.628 175.022 174.600 -0.343 0.000 1.014 172 S CA 0.697 58.484 58.200 -0.688 0.000 0.965 172 S CB 0.234 62.709 63.200 -1.209 0.000 0.785 172 S HN 0.200 nan 8.310 nan 0.000 0.495 173 E N 1.595 121.614 120.200 -0.302 0.000 2.223 173 E HA 0.206 6.021 4.350 2.442 0.000 0.282 173 E C 0.936 177.437 176.600 -0.165 0.000 1.046 173 E CA -0.156 56.130 56.400 -0.190 0.000 0.857 173 E CB 1.619 31.214 29.700 -0.176 0.000 1.055 173 E HN 0.110 nan 8.360 nan 0.000 0.409 174 V N 3.840 123.714 119.914 -0.067 0.000 2.568 174 V HA -0.298 5.287 4.120 2.442 0.000 0.253 174 V C 1.363 177.414 176.094 -0.072 0.000 1.072 174 V CA 2.049 64.319 62.300 -0.051 0.000 1.084 174 V CB -0.026 31.807 31.823 0.017 0.000 0.676 174 V HN 0.540 nan 8.190 nan 0.000 0.469 175 E N -0.327 119.841 120.200 -0.053 0.000 2.153 175 E HA -0.136 5.679 4.350 2.442 0.000 0.194 175 E C 2.022 178.546 176.600 -0.127 0.000 0.988 175 E CA 1.525 57.905 56.400 -0.032 0.000 0.811 175 E CB -0.235 29.481 29.700 0.028 0.000 0.746 175 E HN 0.564 nan 8.360 nan 0.000 0.466 176 V N 0.388 120.119 119.914 -0.305 0.000 2.379 176 V HA -0.122 5.463 4.120 2.442 0.000 0.243 176 V C 2.095 177.789 176.094 -0.667 0.000 1.035 176 V CA 1.244 63.126 62.300 -0.697 0.000 1.035 176 V CB -0.289 30.914 31.823 -1.033 0.000 0.673 176 V HN 0.093 nan 8.190 nan 0.000 0.457 177 K N 1.106 121.238 120.400 -0.446 0.000 2.103 177 K HA -0.136 5.649 4.320 2.442 0.000 0.207 177 K C 2.252 178.728 176.600 -0.208 0.000 1.048 177 K CA 1.897 57.989 56.287 -0.325 0.000 0.930 177 K CB -0.699 31.683 32.500 -0.197 0.000 0.716 177 K HN 0.406 nan 8.250 nan 0.000 0.444 178 S N 0.320 115.938 115.700 -0.138 0.000 2.383 178 S HA -0.088 5.847 4.470 2.442 0.000 0.229 178 S C 1.878 176.471 174.600 -0.012 0.000 1.030 178 S CA 1.483 59.662 58.200 -0.036 0.000 1.002 178 S CB -0.310 62.889 63.200 -0.002 0.000 0.829 178 S HN 0.294 nan 8.310 nan 0.000 0.467 179 I N 0.800 121.315 120.570 -0.093 0.000 2.286 179 I HA -0.108 5.527 4.170 2.442 0.000 0.245 179 I C 2.184 178.208 176.117 -0.155 0.000 1.104 179 I CA 0.714 61.941 61.300 -0.120 0.000 1.397 179 I CB -0.489 37.487 38.000 -0.039 0.000 1.072 179 I HN 0.127 nan 8.210 nan 0.000 0.417 180 V N 1.142 120.867 119.914 -0.316 0.000 2.287 180 V HA -0.323 5.262 4.120 2.442 0.000 0.248 180 V C 2.102 178.202 176.094 0.009 0.000 1.053 180 V CA 2.142 64.242 62.300 -0.334 0.000 1.027 180 V CB -0.688 30.809 31.823 -0.544 0.000 0.646 180 V HN 0.420 nan 8.190 nan 0.000 0.447 181 D N -0.783 119.618 120.400 0.003 0.000 2.117 181 D HA -0.173 5.933 4.640 2.442 0.000 0.197 181 D C 1.897 178.281 176.300 0.141 0.000 0.987 181 D CA 1.292 55.337 54.000 0.076 0.000 0.829 181 D CB -0.343 40.494 40.800 0.061 0.000 0.961 181 D HN 0.460 nan 8.370 nan 0.000 0.460 182 F N 1.474 121.439 119.950 0.025 0.000 2.102 182 F HA -0.204 5.788 4.527 2.442 0.000 0.298 182 F C 2.265 178.140 175.800 0.125 0.000 1.105 182 F CA 1.049 59.093 58.000 0.074 0.000 1.239 182 F CB -0.224 38.814 39.000 0.064 0.000 0.991 182 F HN -0.228 nan 8.300 nan 0.000 0.474 183 V N 0.560 120.587 119.914 0.188 0.000 2.343 183 V HA -0.299 5.286 4.120 2.442 0.000 0.247 183 V C 2.317 178.559 176.094 0.246 0.000 1.051 183 V CA 2.172 64.559 62.300 0.146 0.000 1.036 183 V CB -0.675 31.171 31.823 0.039 0.000 0.654 183 V HN 0.272 nan 8.190 nan 0.000 0.451 184 K N -0.259 120.282 120.400 0.236 0.000 2.057 184 K HA -0.167 5.618 4.320 2.442 0.000 0.206 184 K C 1.935 178.603 176.600 0.112 0.000 1.050 184 K CA 1.615 58.013 56.287 0.185 0.000 0.935 184 K CB -0.304 32.314 32.500 0.197 0.000 0.715 184 K HN 0.423 nan 8.250 nan 0.000 0.439 185 D N -0.051 120.388 120.400 0.064 0.000 2.117 185 D HA -0.183 5.922 4.640 2.442 0.000 0.197 185 D C 1.857 178.139 176.300 -0.031 0.000 0.987 185 D CA 1.068 55.066 54.000 -0.003 0.000 0.829 185 D CB -0.285 40.486 40.800 -0.049 0.000 0.961 185 D HN 0.268 nan 8.370 nan 0.000 0.460 186 H N 0.378 119.359 119.070 -0.147 0.000 2.293 186 H HA -0.120 5.902 4.556 2.443 0.000 0.300 186 H C 1.571 176.868 175.328 -0.051 0.000 1.082 186 H CA 2.259 58.208 56.048 -0.164 0.000 1.308 186 H CB -0.174 29.491 29.762 -0.162 0.000 1.375 186 H HN 0.266 nan 8.280 nan 0.000 0.495 187 G N 0.667 109.628 108.800 0.269 0.000 2.196 187 G HA2 -0.340 5.085 3.960 2.442 0.000 0.268 187 G HA3 -0.340 5.085 3.960 2.442 0.000 0.268 187 G C 0.665 175.698 174.900 0.222 0.000 0.975 187 G CA 0.884 46.096 45.100 0.186 0.000 0.648 187 G HN 0.572 nan 8.290 nan 0.000 0.538 188 N N -0.532 118.424 118.700 0.426 0.000 2.497 188 N HA 0.408 6.613 4.740 2.442 0.000 0.284 188 N C -0.496 175.101 175.510 0.145 0.000 1.459 188 N CA -0.574 52.628 53.050 0.253 0.000 0.899 188 N CB 0.007 38.586 38.487 0.152 0.000 1.316 188 N HN 0.152 nan 8.380 nan 0.000 0.500 189 F N 0.676 120.723 119.950 0.162 0.000 2.396 189 F HA 0.348 6.339 4.527 2.441 0.000 0.343 189 F C 1.609 177.520 175.800 0.186 0.000 1.104 189 F CA -0.251 57.831 58.000 0.135 0.000 1.161 189 F CB 1.426 40.507 39.000 0.134 0.000 1.146 189 F HN -0.113 nan 8.300 nan 0.000 0.522 190 K N 2.097 122.739 120.400 0.403 0.000 2.367 190 K HA 0.430 6.215 4.320 2.442 0.000 0.195 190 K C -0.098 176.798 176.600 0.493 0.000 1.060 190 K CA 0.246 56.757 56.287 0.373 0.000 1.022 190 K CB 0.766 33.458 32.500 0.321 0.000 0.894 190 K HN 0.505 nan 8.250 nan 0.000 0.540 191 A N 0.818 123.967 122.820 0.549 0.000 2.515 191 A HA 0.715 6.500 4.320 2.442 0.000 0.298 191 A C -1.832 176.150 177.584 0.664 0.000 1.059 191 A CA -0.579 51.815 52.037 0.595 0.000 0.698 191 A CB 1.229 20.539 19.000 0.517 0.000 1.289 191 A HN 0.099 nan 8.150 nan 0.000 0.404 192 F N 2.519 122.751 119.950 0.469 0.000 2.745 192 F HA 0.620 6.612 4.527 2.442 0.000 0.343 192 F C -1.522 174.581 175.800 0.505 0.000 1.196 192 F CA -0.636 57.654 58.000 0.484 0.000 1.021 192 F CB 1.171 40.345 39.000 0.289 0.000 1.297 192 F HN 0.463 nan 8.300 nan 0.000 0.486 193 L N 4.902 126.406 121.223 0.468 0.000 2.333 193 L HA 0.609 6.414 4.340 2.442 0.000 0.280 193 L C -0.328 176.767 176.870 0.375 0.000 1.004 193 L CA -0.736 54.413 54.840 0.515 0.000 0.820 193 L CB 1.905 44.260 42.059 0.493 0.000 1.247 193 L HN 0.420 nan 8.230 nan 0.000 0.416 194 S N 4.201 120.202 115.700 0.501 0.000 2.456 194 S HA 0.596 6.531 4.470 2.442 0.000 0.316 194 S C -0.279 174.618 174.600 0.494 0.000 1.089 194 S CA -0.544 57.921 58.200 0.442 0.000 1.101 194 S CB 1.270 64.793 63.200 0.538 0.000 0.995 194 S HN 0.280 nan 8.310 nan 0.000 0.468 195 I N 4.486 125.227 120.570 0.285 0.000 2.321 195 I HA 0.421 6.056 4.170 2.442 0.000 0.291 195 I C 0.555 176.741 176.117 0.116 0.000 0.998 195 I CA -0.241 61.218 61.300 0.265 0.000 1.227 195 I CB 0.252 38.301 38.000 0.082 0.000 1.368 195 I HN 0.625 nan 8.210 nan 0.000 0.466 196 H N 3.109 122.353 119.070 0.290 0.000 2.869 196 H HA 0.589 6.609 4.556 2.441 0.000 0.342 196 H C -0.352 175.162 175.328 0.310 0.000 1.250 196 H CA -0.648 55.581 56.048 0.301 0.000 1.217 196 H CB 2.531 32.483 29.762 0.316 0.000 1.917 196 H HN 0.568 nan 8.280 nan 0.000 0.586 197 S N 0.077 116.067 115.700 0.483 0.000 2.526 197 S HA 0.417 6.353 4.470 2.442 0.000 0.293 197 S C -1.019 173.812 174.600 0.384 0.000 1.092 197 S CA -0.626 57.828 58.200 0.424 0.000 0.980 197 S CB 1.503 64.968 63.200 0.442 0.000 1.048 197 S HN 0.826 nan 8.310 nan 0.000 0.483 198 Y N 2.262 122.624 120.300 0.104 0.000 2.585 198 Y HA -0.107 5.907 4.550 2.440 0.000 0.029 198 Y C 0.226 176.079 175.900 -0.079 0.000 1.781 198 Y CA 0.673 58.748 58.100 -0.042 0.000 1.362 198 Y CB -1.212 37.142 38.460 -0.176 0.000 2.012 198 Y HN 2.385 nan 8.280 nan 0.000 0.266 199 S N 0.673 116.368 115.700 -0.009 0.000 3.857 199 S HA -0.161 5.775 4.470 2.442 0.000 0.140 199 S C -0.088 174.390 174.600 -0.204 0.000 0.889 199 S CA 0.270 58.385 58.200 -0.143 0.000 0.957 199 S CB -1.144 61.903 63.200 -0.254 0.000 0.735 199 S HN 1.718 nan 8.310 nan 0.000 0.714 200 Q N 1.376 120.986 119.800 -0.317 0.000 2.448 200 Q HA -0.101 5.704 4.340 2.442 0.000 0.357 200 Q C -0.912 174.617 176.000 -0.786 0.000 1.443 200 Q CA 1.286 56.529 55.803 -0.933 0.000 0.996 200 Q CB -1.584 26.679 28.738 -0.792 0.000 1.180 200 Q HN 0.788 nan 8.270 nan 0.000 0.338 201 L N 0.720 121.739 121.223 -0.339 0.000 2.371 201 L HA 0.774 6.580 4.340 2.442 0.000 0.262 201 L C -0.873 176.143 176.870 0.244 0.000 1.006 201 L CA -1.288 53.564 54.840 0.019 0.000 0.818 201 L CB 1.510 43.537 42.059 -0.053 0.000 1.354 201 L HN 0.168 nan 8.230 nan 0.000 0.415 202 L N 2.996 124.320 121.223 0.168 0.000 2.406 202 L HA 0.622 6.427 4.340 2.442 0.000 0.270 202 L C -1.308 175.588 176.870 0.043 0.000 0.982 202 L CA -0.043 54.757 54.840 -0.067 0.000 0.843 202 L CB 1.291 43.211 42.059 -0.231 0.000 1.225 202 L HN 0.404 nan 8.230 nan 0.000 0.412 203 L N 5.107 126.355 121.223 0.041 0.000 2.342 203 L HA 0.632 6.437 4.340 2.442 0.000 0.271 203 L C -0.913 176.022 176.870 0.107 0.000 1.008 203 L CA -0.973 53.857 54.840 -0.017 0.000 0.818 203 L CB 1.716 43.722 42.059 -0.088 0.000 1.296 203 L HN 0.589 nan 8.230 nan 0.000 0.427 204 Y N -0.067 120.236 120.300 0.006 0.000 2.587 204 Y HA 0.720 6.734 4.550 2.440 0.000 0.337 204 Y C -2.628 173.099 175.900 -0.287 0.000 1.065 204 Y CA -3.801 54.164 58.100 -0.225 0.000 1.126 204 Y CB -0.199 38.063 38.460 -0.331 0.000 1.279 204 Y HN 0.321 nan 8.280 nan 0.000 0.489 205 P HA -0.194 nan 4.420 nan 0.000 0.267 205 P C -1.644 175.453 177.300 -0.338 0.000 1.145 205 P CA 1.420 64.255 63.100 -0.443 0.000 0.753 205 P CB -0.191 30.861 31.700 -1.079 0.000 0.748 206 Y N -0.350 119.871 120.300 -0.131 0.000 2.758 206 Y HA -0.069 5.947 4.550 2.443 0.000 0.038 206 Y C 1.211 177.037 175.900 -0.123 0.000 1.989 206 Y CA 0.674 58.676 58.100 -0.163 0.000 1.229 206 Y CB -2.059 36.232 38.460 -0.282 0.000 1.896 206 Y HN 0.629 nan 8.280 nan 0.000 0.287 207 G N 1.131 110.016 108.800 0.142 0.000 2.759 207 G HA2 0.051 5.476 3.960 2.442 0.000 0.208 207 G HA3 0.051 5.476 3.960 2.442 0.000 0.208 207 G C 0.857 175.832 174.900 0.126 0.000 1.076 207 G CA 0.482 45.650 45.100 0.113 0.000 0.789 207 G HN 0.693 nan 8.290 nan 0.000 0.546 208 Y N 0.739 121.073 120.300 0.056 0.000 2.517 208 Y HA 0.437 6.452 4.550 2.442 0.000 0.281 208 Y C 0.621 176.495 175.900 -0.043 0.000 1.125 208 Y CA 0.505 58.605 58.100 0.000 0.000 1.283 208 Y CB -0.018 38.434 38.460 -0.012 0.000 1.042 208 Y HN 0.009 nan 8.280 nan 0.000 0.547 209 T N -0.159 114.046 114.554 -0.581 0.000 2.903 209 T HA 0.295 6.110 4.350 2.442 0.000 0.299 209 T C 0.671 175.222 174.700 -0.249 0.000 1.093 209 T CA -0.055 61.761 62.100 -0.473 0.000 1.002 209 T CB 1.482 69.849 68.868 -0.835 0.000 1.127 209 T HN 0.271 nan 8.240 nan 0.000 0.488 210 T N 0.705 115.180 114.554 -0.132 0.000 3.148 210 T HA 0.141 5.957 4.350 2.442 0.000 0.253 210 T C 0.849 175.528 174.700 -0.035 0.000 1.134 210 T CA 0.087 62.151 62.100 -0.060 0.000 1.051 210 T CB -0.169 68.678 68.868 -0.036 0.000 0.959 210 T HN 0.661 nan 8.240 nan 0.000 0.525 211 Q N 1.779 121.542 119.800 -0.062 0.000 2.330 211 Q HA 0.163 5.968 4.340 2.442 0.000 0.279 211 Q C -0.834 175.236 176.000 0.117 0.000 1.024 211 Q CA -0.030 55.778 55.803 0.007 0.000 0.900 211 Q CB 0.414 29.130 28.738 -0.037 0.000 1.221 211 Q HN 0.286 nan 8.270 nan 0.000 0.396 212 S N 4.392 120.142 115.700 0.083 0.000 2.537 212 S HA 0.303 6.238 4.470 2.442 0.000 0.275 212 S C 0.267 174.898 174.600 0.051 0.000 1.272 212 S CA -0.741 57.494 58.200 0.059 0.000 1.050 212 S CB 0.316 63.534 63.200 0.030 0.000 0.961 212 S HN 0.608 nan 8.310 nan 0.000 0.496 213 I N 0.946 121.460 120.570 -0.093 0.000 2.836 213 I HA 0.257 5.892 4.170 2.442 0.000 0.285 213 I C -2.006 174.087 176.117 -0.040 0.000 1.174 213 I CA -1.776 59.427 61.300 -0.161 0.000 1.405 213 I CB 0.027 37.631 38.000 -0.661 0.000 1.385 213 I HN 0.349 nan 8.210 nan 0.000 0.594 214 P HA -0.109 nan 4.420 nan 0.000 0.219 214 P C 0.238 177.538 177.300 0.001 0.000 1.146 214 P CA 1.299 64.424 63.100 0.040 0.000 0.808 214 P CB 0.045 31.781 31.700 0.060 0.000 0.779 215 D N -1.143 119.251 120.400 -0.011 0.000 2.491 215 D HA 0.023 6.128 4.640 2.442 0.000 0.228 215 D C 1.432 177.623 176.300 -0.183 0.000 1.183 215 D CA -0.036 53.920 54.000 -0.073 0.000 0.827 215 D CB 0.163 40.933 40.800 -0.050 0.000 0.989 215 D HN 0.239 nan 8.370 nan 0.000 0.494 216 K N 0.805 121.096 120.400 -0.181 0.000 2.032 216 K HA -0.151 5.634 4.320 2.442 0.000 0.209 216 K C 1.602 178.070 176.600 -0.221 0.000 1.048 216 K CA 1.362 57.500 56.287 -0.248 0.000 0.927 216 K CB 0.155 32.590 32.500 -0.107 0.000 0.712 216 K HN -0.101 nan 8.250 nan 0.000 0.441 217 T N 0.947 115.438 114.554 -0.105 0.000 2.635 217 T HA -0.226 5.590 4.350 2.442 0.000 0.267 217 T C 1.720 176.383 174.700 -0.062 0.000 1.040 217 T CA 1.947 64.012 62.100 -0.058 0.000 1.156 217 T CB -0.282 68.575 68.868 -0.019 0.000 0.863 217 T HN 0.496 nan 8.240 nan 0.000 0.430 218 E N 0.635 120.802 120.200 -0.056 0.000 2.047 218 E HA -0.083 5.732 4.350 2.442 0.000 0.191 218 E C 2.243 178.832 176.600 -0.019 0.000 0.987 218 E CA 0.818 57.217 56.400 -0.001 0.000 0.799 218 E CB -0.226 29.502 29.700 0.047 0.000 0.752 218 E HN 0.411 nan 8.360 nan 0.000 0.449 219 L N 1.307 122.446 121.223 -0.139 0.000 2.083 219 L HA -0.178 5.627 4.340 2.442 0.000 0.209 219 L C 2.723 179.471 176.870 -0.204 0.000 1.083 219 L CA 1.147 55.909 54.840 -0.130 0.000 0.752 219 L CB -0.862 40.884 42.059 -0.522 0.000 0.899 219 L HN 0.384 nan 8.230 nan 0.000 0.433 220 N N 0.299 118.756 118.700 -0.405 0.000 2.120 220 N HA -0.264 5.941 4.740 2.442 0.000 0.188 220 N C 1.961 177.484 175.510 0.022 0.000 1.024 220 N CA 1.517 54.504 53.050 -0.105 0.000 0.852 220 N CB 0.156 38.647 38.487 0.007 0.000 1.003 220 N HN 0.270 nan 8.380 nan 0.000 0.424 221 Q N 0.827 120.608 119.800 -0.031 0.000 2.123 221 Q HA 0.010 5.815 4.340 2.442 0.000 0.199 221 Q C 1.990 177.892 176.000 -0.164 0.000 0.966 221 Q CA 1.036 56.806 55.803 -0.055 0.000 0.845 221 Q CB -0.255 28.480 28.738 -0.006 0.000 0.907 221 Q HN 0.176 nan 8.270 nan 0.000 0.439 222 V N 0.758 120.565 119.914 -0.177 0.000 2.343 222 V HA -0.259 5.326 4.120 2.442 0.000 0.247 222 V C 2.274 178.118 176.094 -0.416 0.000 1.051 222 V CA 1.769 63.834 62.300 -0.392 0.000 1.036 222 V CB -1.246 30.448 31.823 -0.215 0.000 0.654 222 V HN 0.508 nan 8.190 nan 0.000 0.451 223 A N -0.191 122.457 122.820 -0.287 0.000 1.877 223 A HA -0.262 5.524 4.320 2.442 0.000 0.216 223 A C 2.339 179.534 177.584 -0.648 0.000 1.186 223 A CA 2.160 53.973 52.037 -0.373 0.000 0.620 223 A CB -0.505 18.528 19.000 0.054 0.000 0.822 223 A HN 0.524 nan 8.150 nan 0.000 0.443 224 K N -0.132 119.785 120.400 -0.806 0.000 2.032 224 K HA -0.148 5.637 4.320 2.442 0.000 0.209 224 K C 2.190 178.524 176.600 -0.442 0.000 1.048 224 K CA 1.816 57.560 56.287 -0.904 0.000 0.927 224 K CB -0.221 32.004 32.500 -0.459 0.000 0.712 224 K HN 0.424 nan 8.250 nan 0.000 0.441 225 S N 0.379 115.887 115.700 -0.320 0.000 2.383 225 S HA -0.105 5.830 4.470 2.442 0.000 0.227 225 S C 1.990 176.453 174.600 -0.228 0.000 1.026 225 S CA 1.061 59.133 58.200 -0.215 0.000 0.981 225 S CB -0.206 62.897 63.200 -0.162 0.000 0.818 225 S HN 0.530 nan 8.310 nan 0.000 0.472 226 A N 1.581 124.219 122.820 -0.303 0.000 1.902 226 A HA -0.061 5.724 4.320 2.442 0.000 0.217 226 A C 2.449 179.898 177.584 -0.225 0.000 1.181 226 A CA 1.707 53.588 52.037 -0.261 0.000 0.623 226 A CB -1.036 17.771 19.000 -0.321 0.000 0.818 226 A HN 0.529 nan 8.150 nan 0.000 0.443 227 V N -1.954 117.801 119.914 -0.264 0.000 2.427 227 V HA -0.212 5.373 4.120 2.442 0.000 0.248 227 V C 1.860 177.883 176.094 -0.118 0.000 1.051 227 V CA 2.248 64.434 62.300 -0.190 0.000 1.048 227 V CB -1.056 30.706 31.823 -0.100 0.000 0.666 227 V HN 0.605 nan 8.190 nan 0.000 0.456 228 E N 1.346 121.473 120.200 -0.122 0.000 2.106 228 E HA -0.058 5.757 4.350 2.442 0.000 0.192 228 E C 2.416 178.968 176.600 -0.080 0.000 0.984 228 E CA 1.264 57.621 56.400 -0.072 0.000 0.806 228 E CB -0.365 29.294 29.700 -0.069 0.000 0.750 228 E HN 0.722 nan 8.360 nan 0.000 0.458 229 A N 1.745 124.499 122.820 -0.111 0.000 1.877 229 A HA -0.159 5.626 4.320 2.442 0.000 0.216 229 A C 2.218 179.733 177.584 -0.115 0.000 1.186 229 A CA 0.998 52.965 52.037 -0.116 0.000 0.620 229 A CB -0.745 18.168 19.000 -0.144 0.000 0.822 229 A HN 0.269 nan 8.150 nan 0.000 0.443 230 L N -0.295 120.852 121.223 -0.126 0.000 2.012 230 L HA -0.234 5.571 4.340 2.442 0.000 0.210 230 L C 2.547 179.380 176.870 -0.062 0.000 1.073 230 L CA 2.506 57.276 54.840 -0.117 0.000 0.748 230 L CB -0.296 41.636 42.059 -0.212 0.000 0.891 230 L HN 0.510 nan 8.230 nan 0.000 0.431 231 K N -0.271 120.106 120.400 -0.038 0.000 2.147 231 K HA -0.194 5.591 4.320 2.442 0.000 0.205 231 K C 2.119 178.714 176.600 -0.008 0.000 1.049 231 K CA 1.532 57.831 56.287 0.019 0.000 0.936 231 K CB -0.176 32.349 32.500 0.042 0.000 0.722 231 K HN 0.581 nan 8.250 nan 0.000 0.446 232 S N 0.511 116.184 115.700 -0.045 0.000 2.465 232 S HA -0.167 5.769 4.470 2.442 0.000 0.241 232 S C 1.785 176.320 174.600 -0.108 0.000 1.000 232 S CA 0.937 59.100 58.200 -0.061 0.000 0.964 232 S CB -0.228 62.930 63.200 -0.069 0.000 0.763 232 S HN 0.309 nan 8.310 nan 0.000 0.512 233 L N -0.450 120.673 121.223 -0.166 0.000 2.071 233 L HA 0.320 6.125 4.340 2.442 0.000 0.201 233 L C 1.338 177.910 176.870 -0.498 0.000 1.076 233 L CA 1.565 56.174 54.840 -0.385 0.000 0.755 233 L CB -0.334 41.423 42.059 -0.504 0.000 0.915 233 L HN 0.327 nan 8.230 nan 0.000 0.445 234 Y N -1.144 119.170 120.300 0.023 0.000 2.527 234 Y HA 0.489 5.049 4.550 0.017 0.000 0.247 234 Y C 1.490 177.414 175.900 0.039 0.000 1.138 234 Y CA -0.201 57.917 58.100 0.029 0.000 1.228 234 Y CB 0.331 38.809 38.460 0.030 0.000 1.252 234 Y HN 0.175 nan 8.280 nan 0.000 0.531 235 G N 0.443 109.329 108.800 0.143 0.000 2.143 235 G HA2 -0.280 5.145 3.960 2.442 0.000 0.249 235 G HA3 -0.280 5.145 3.960 2.442 0.000 0.249 235 G C 0.177 175.161 174.900 0.140 0.000 0.981 235 G CA 0.324 45.494 45.100 0.116 0.000 0.665 235 G HN 0.224 nan 8.290 nan 0.000 0.528 236 T N 1.886 116.551 114.554 0.186 0.000 2.817 236 T HA 0.446 6.261 4.350 2.442 0.000 0.295 236 T C 0.628 175.483 174.700 0.257 0.000 0.958 236 T CA 0.791 63.025 62.100 0.224 0.000 1.157 236 T CB 1.131 70.176 68.868 0.296 0.000 0.898 236 T HN 0.315 nan 8.240 nan 0.000 0.536 237 S N 3.043 118.874 115.700 0.219 0.000 2.457 237 S HA 0.458 6.393 4.470 2.442 0.000 0.289 237 S C -0.809 173.953 174.600 0.271 0.000 1.163 237 S CA -0.628 57.703 58.200 0.219 0.000 1.078 237 S CB 0.249 63.524 63.200 0.125 0.000 0.987 237 S HN 0.524 nan 8.310 nan 0.000 0.482 238 Y N 1.704 122.058 120.300 0.091 0.000 2.468 238 Y HA 0.469 6.476 4.550 2.429 0.000 0.342 238 Y C 0.513 176.485 175.900 0.119 0.000 1.021 238 Y CA -0.909 57.250 58.100 0.099 0.000 1.079 238 Y CB 1.338 39.862 38.460 0.106 0.000 1.226 238 Y HN 0.466 nan 8.280 nan 0.000 0.460 239 K N 2.210 122.723 120.400 0.189 0.000 2.166 239 K HA 0.535 6.320 4.320 2.442 0.000 0.245 239 K C -1.623 175.092 176.600 0.192 0.000 0.967 239 K CA -0.843 55.513 56.287 0.116 0.000 0.863 239 K CB 1.875 34.357 32.500 -0.029 0.000 1.107 239 K HN 0.599 nan 8.250 nan 0.000 0.436 240 Y N -2.298 118.010 120.300 0.012 0.000 2.615 240 Y HA 0.802 6.816 4.550 2.440 0.000 0.341 240 Y C -0.197 175.666 175.900 -0.063 0.000 1.089 240 Y CA -0.994 57.103 58.100 -0.005 0.000 1.049 240 Y CB 1.742 40.236 38.460 0.056 0.000 1.296 240 Y HN 0.741 nan 8.280 nan 0.000 0.470 241 G N 0.248 108.983 108.800 -0.109 0.000 2.356 241 G HA2 0.420 5.845 3.960 2.442 0.000 0.288 241 G HA3 0.420 5.845 3.960 2.442 0.000 0.288 241 G C -1.312 172.933 174.900 -1.091 0.000 1.302 241 G CA -0.585 44.228 45.100 -0.478 0.000 0.887 241 G HN 1.340 nan 8.290 nan 0.000 0.521 242 S N -0.758 114.309 115.700 -1.055 0.000 2.585 242 S HA 0.463 6.398 4.470 2.442 0.000 0.273 242 S C 1.702 176.064 174.600 -0.396 0.000 1.339 242 S CA 0.063 57.790 58.200 -0.789 0.000 1.028 242 S CB 0.938 63.929 63.200 -0.348 0.000 0.906 242 S HN 0.706 nan 8.310 nan 0.000 0.528 243 I N 1.453 121.867 120.570 -0.259 0.000 2.118 243 I HA -0.197 5.438 4.170 2.442 0.000 0.241 243 I C 2.403 178.452 176.117 -0.113 0.000 1.070 243 I CA 1.721 62.930 61.300 -0.153 0.000 1.327 243 I CB -0.376 37.591 38.000 -0.055 0.000 1.034 243 I HN 0.736 nan 8.210 nan 0.000 0.405 244 I N 0.628 121.161 120.570 -0.062 0.000 2.361 244 I HA -0.291 5.345 4.170 2.442 0.000 0.251 244 I C 2.552 178.639 176.117 -0.050 0.000 1.133 244 I CA 1.944 63.233 61.300 -0.019 0.000 1.413 244 I CB -0.047 37.949 38.000 -0.007 0.000 1.073 244 I HN 0.407 nan 8.210 nan 0.000 0.424 245 T N -3.973 110.524 114.554 -0.095 0.000 3.067 245 T HA 0.022 5.837 4.350 2.442 0.000 0.257 245 T C 1.508 176.133 174.700 -0.124 0.000 1.105 245 T CA 1.093 63.136 62.100 -0.095 0.000 1.104 245 T CB -0.215 68.594 68.868 -0.098 0.000 0.925 245 T HN 0.228 nan 8.240 nan 0.000 0.498 246 T N 1.619 116.073 114.554 -0.167 0.000 2.953 246 T HA 0.293 6.109 4.350 2.442 0.000 0.247 246 T C 1.505 176.082 174.700 -0.205 0.000 1.029 246 T CA 0.864 62.852 62.100 -0.186 0.000 1.144 246 T CB -0.037 68.702 68.868 -0.216 0.000 0.870 246 T HN 0.427 nan 8.240 nan 0.000 0.446 247 I N -0.861 119.546 120.570 -0.273 0.000 3.345 247 I HA 0.353 5.989 4.170 2.442 0.000 0.258 247 I C -0.195 175.709 176.117 -0.356 0.000 1.134 247 I CA -0.264 60.763 61.300 -0.455 0.000 1.457 247 I CB 0.111 37.605 38.000 -0.842 0.000 1.425 247 I HN 0.279 nan 8.210 nan 0.000 0.461 248 Y N -1.052 119.218 120.300 -0.051 0.000 2.970 248 Y HA 0.337 6.354 4.550 2.444 0.000 0.396 248 Y C -0.769 175.116 175.900 -0.025 0.000 1.171 248 Y CA -2.336 55.742 58.100 -0.037 0.000 1.197 248 Y CB -0.203 38.238 38.460 -0.031 0.000 1.550 248 Y HN 0.125 nan 8.280 nan 0.000 0.470 249 Q N 1.658 121.611 119.800 0.255 0.000 2.289 249 Q HA 0.624 6.429 4.340 2.442 0.000 0.273 249 Q C -0.918 175.168 176.000 0.143 0.000 1.029 249 Q CA 0.467 56.357 55.803 0.145 0.000 0.896 249 Q CB 0.524 29.297 28.738 0.058 0.000 1.182 249 Q HN 1.012 nan 8.270 nan 0.000 0.385 250 A N 3.364 126.290 122.820 0.176 0.000 2.429 250 A HA 0.544 6.329 4.320 2.442 0.000 0.289 250 A C -0.863 176.823 177.584 0.170 0.000 1.043 250 A CA -0.592 51.540 52.037 0.158 0.000 0.722 250 A CB 1.490 20.657 19.000 0.278 0.000 1.243 250 A HN 0.793 nan 8.150 nan 0.000 0.415 251 S N 1.007 116.780 115.700 0.122 0.000 2.722 251 S HA 0.746 6.681 4.470 2.442 0.000 0.292 251 S C 0.931 175.600 174.600 0.115 0.000 1.135 251 S CA 0.065 58.339 58.200 0.123 0.000 1.003 251 S CB 1.358 64.571 63.200 0.021 0.000 1.067 251 S HN 2.592 nan 8.310 nan 0.000 0.546 252 G N -0.049 108.821 108.800 0.116 0.000 2.225 252 G HA2 -0.062 5.363 3.960 2.442 0.000 0.267 252 G HA3 -0.062 5.363 3.960 2.442 0.000 0.267 252 G C 0.457 175.562 174.900 0.342 0.000 1.024 252 G CA -0.053 45.194 45.100 0.243 0.000 0.784 252 G HN 1.327 nan 8.290 nan 0.000 0.507 253 G N -0.434 108.505 108.800 0.232 0.000 2.444 253 G HA2 0.599 6.024 3.960 2.442 0.000 0.268 253 G HA3 0.599 6.024 3.960 2.442 0.000 0.268 253 G C 1.219 176.012 174.900 -0.177 0.000 1.203 253 G CA 0.799 45.959 45.100 0.100 0.000 0.835 253 G HN 1.255 nan 8.290 nan 0.000 0.543 254 S N 1.592 116.891 115.700 -0.668 0.000 2.370 254 S HA -0.226 5.709 4.470 2.442 0.000 0.226 254 S C 2.275 176.546 174.600 -0.548 0.000 1.033 254 S CA 1.573 59.019 58.200 -1.257 0.000 1.011 254 S CB -0.559 61.963 63.200 -1.130 0.000 0.852 254 S HN 0.872 nan 8.310 nan 0.000 0.457 255 I N -0.647 119.813 120.570 -0.184 0.000 2.928 255 I HA 0.053 5.688 4.170 2.442 0.000 0.266 255 I C 1.221 177.326 176.117 -0.019 0.000 1.234 255 I CA 1.198 62.440 61.300 -0.097 0.000 1.483 255 I CB -0.397 37.644 38.000 0.069 0.000 1.097 255 I HN -0.026 nan 8.210 nan 0.000 0.455 256 D N 0.957 121.419 120.400 0.104 0.000 2.149 256 D HA -0.155 5.950 4.640 2.442 0.000 0.201 256 D C 1.610 178.081 176.300 0.285 0.000 0.972 256 D CA 1.211 55.413 54.000 0.337 0.000 0.835 256 D CB -0.309 40.801 40.800 0.516 0.000 0.966 256 D HN 0.655 nan 8.370 nan 0.000 0.476 257 W N 2.093 123.391 121.300 -0.003 0.000 2.379 257 W HA -0.206 5.919 4.660 2.441 0.000 0.307 257 W C 2.535 178.972 176.519 -0.136 0.000 1.200 257 W CA 2.632 59.966 57.345 -0.018 0.000 1.297 257 W CB -0.399 29.093 29.460 0.053 0.000 1.140 257 W HN -0.006 nan 8.180 nan 0.000 0.507 258 S N -0.954 114.465 115.700 -0.469 0.000 2.383 258 S HA -0.314 5.621 4.470 2.442 0.000 0.227 258 S C 1.884 176.193 174.600 -0.485 0.000 1.026 258 S CA 1.302 59.005 58.200 -0.829 0.000 0.981 258 S CB -1.537 60.951 63.200 -1.188 0.000 0.818 258 S HN 0.460 nan 8.310 nan 0.000 0.472 259 Y N 3.269 123.360 120.300 -0.349 0.000 2.224 259 Y HA -0.014 6.001 4.550 2.442 0.000 0.289 259 Y C 1.874 177.647 175.900 -0.211 0.000 1.146 259 Y CA 1.683 59.633 58.100 -0.249 0.000 1.182 259 Y CB -0.613 37.703 38.460 -0.240 0.000 0.983 259 Y HN 0.226 nan 8.280 nan 0.000 0.524 260 N N -0.151 118.453 118.700 -0.160 0.000 2.550 260 N HA -0.103 6.102 4.740 2.442 0.000 0.186 260 N C 1.220 176.523 175.510 -0.345 0.000 1.110 260 N CA 0.682 53.628 53.050 -0.173 0.000 0.912 260 N CB -0.144 38.347 38.487 0.007 0.000 0.968 260 N HN 0.468 nan 8.380 nan 0.000 0.448 261 Q N -0.752 118.730 119.800 -0.530 0.000 2.425 261 Q HA 0.183 5.988 4.340 2.442 0.000 0.204 261 Q C 0.852 176.649 176.000 -0.337 0.000 0.933 261 Q CA 0.313 55.813 55.803 -0.506 0.000 0.939 261 Q CB 0.446 28.709 28.738 -0.792 0.000 1.044 261 Q HN 0.421 nan 8.270 nan 0.000 0.513 262 G N 1.022 109.597 108.800 -0.375 0.000 2.163 262 G HA2 -0.215 5.210 3.960 2.442 0.000 0.213 262 G HA3 -0.215 5.210 3.960 2.442 0.000 0.213 262 G C 0.180 174.920 174.900 -0.266 0.000 0.991 262 G CA -0.271 44.636 45.100 -0.322 0.000 0.653 262 G HN 0.312 nan 8.290 nan 0.000 0.518 263 I N 1.725 122.147 120.570 -0.247 0.000 2.311 263 I HA 0.159 5.794 4.170 2.442 0.000 0.297 263 I C 1.681 177.742 176.117 -0.093 0.000 1.131 263 I CA -0.043 61.216 61.300 -0.068 0.000 1.289 263 I CB 1.006 39.024 38.000 0.029 0.000 1.446 263 I HN 0.182 nan 8.210 nan 0.000 0.524 264 K N 5.159 125.471 120.400 -0.147 0.000 2.020 264 K HA -0.181 5.604 4.320 2.442 0.000 0.212 264 K C 0.179 176.647 176.600 -0.220 0.000 1.050 264 K CA 1.687 57.822 56.287 -0.253 0.000 0.929 264 K CB 0.018 32.232 32.500 -0.478 0.000 0.714 264 K HN 0.433 nan 8.250 nan 0.000 0.443 265 Y N 1.414 121.823 120.300 0.182 0.000 2.636 265 Y HA 0.166 6.181 4.550 2.443 0.000 0.334 265 Y C -0.468 175.576 175.900 0.240 0.000 1.286 265 Y CA -0.354 57.890 58.100 0.241 0.000 1.688 265 Y CB 0.361 39.061 38.460 0.400 0.000 1.662 265 Y HN -0.121 nan 8.280 nan 0.000 0.465 266 S N 3.193 118.894 115.700 0.000 0.000 2.433 266 S HA 0.683 6.618 4.470 2.442 0.000 0.310 266 S C -0.839 173.614 174.600 -0.245 0.000 1.097 266 S CA -0.531 57.724 58.200 0.092 0.000 1.103 266 S CB 0.347 63.590 63.200 0.071 0.000 0.992 266 S HN 0.315 nan 8.310 nan 0.000 0.469 267 F N 0.530 120.681 119.950 0.335 0.000 2.613 267 F HA 0.512 6.507 4.527 2.447 0.000 0.310 267 F C 0.283 176.270 175.800 0.312 0.000 1.085 267 F CA -0.718 57.431 58.000 0.248 0.000 0.945 267 F CB 2.243 41.352 39.000 0.183 0.000 1.298 267 F HN 0.228 nan 8.300 nan 0.000 0.455 268 T N 2.160 116.958 114.554 0.407 0.000 2.848 268 T HA 0.561 6.376 4.350 2.442 0.000 0.285 268 T C -1.247 173.653 174.700 0.333 0.000 0.995 268 T CA -0.481 61.864 62.100 0.409 0.000 0.970 268 T CB 0.711 69.732 68.868 0.256 0.000 0.976 268 T HN 0.185 nan 8.240 nan 0.000 0.441 269 F N 2.127 122.289 119.950 0.353 0.000 2.421 269 F HA 0.435 6.425 4.527 2.437 0.000 0.337 269 F C 0.856 176.863 175.800 0.344 0.000 1.105 269 F CA -0.867 57.342 58.000 0.349 0.000 1.049 269 F CB 1.354 40.554 39.000 0.334 0.000 1.139 269 F HN 0.301 nan 8.300 nan 0.000 0.479 270 E N 4.920 125.393 120.200 0.455 0.000 2.102 270 E HA 0.311 6.126 4.350 2.442 0.000 0.263 270 E C -0.118 176.661 176.600 0.298 0.000 0.894 270 E CA -0.271 56.315 56.400 0.309 0.000 0.746 270 E CB 1.364 31.126 29.700 0.104 0.000 1.129 270 E HN 0.545 nan 8.360 nan 0.000 0.416 271 L N 1.351 122.790 121.223 0.360 0.000 2.416 271 L HA 0.238 6.044 4.340 2.442 0.000 0.212 271 L C 1.477 178.476 176.870 0.216 0.000 1.200 271 L CA -0.408 54.644 54.840 0.354 0.000 0.841 271 L CB 0.098 42.343 42.059 0.311 0.000 1.299 271 L HN 0.302 nan 8.230 nan 0.000 0.538 272 R N 0.978 121.616 120.500 0.229 0.000 2.715 272 R HA -0.127 5.678 4.340 2.442 0.000 0.266 272 R C -0.221 176.149 176.300 0.117 0.000 0.981 272 R CA 1.023 57.216 56.100 0.155 0.000 1.105 272 R CB -0.145 30.249 30.300 0.156 0.000 0.953 272 R HN 0.725 nan 8.270 nan 0.000 0.432 273 D N -0.755 119.688 120.400 0.071 0.000 10.607 273 D HA -0.126 5.979 4.640 2.442 0.000 0.316 273 D C -0.052 176.279 176.300 0.052 0.000 3.080 273 D CA 1.139 55.152 54.000 0.022 0.000 2.757 273 D CB 0.108 40.887 40.800 -0.035 0.000 1.188 273 D HN 0.724 nan 8.370 nan 0.000 0.920 274 T N 1.451 116.013 114.554 0.013 0.000 3.092 274 T HA 0.541 6.356 4.350 2.442 0.000 0.258 274 T C 1.322 176.064 174.700 0.069 0.000 1.031 274 T CA 1.148 63.289 62.100 0.068 0.000 0.925 274 T CB 0.723 69.593 68.868 0.002 0.000 1.036 274 T HN 1.158 nan 8.240 nan 0.000 0.544 275 G N 1.398 110.116 108.800 -0.137 0.000 2.672 275 G HA2 -0.152 5.274 3.960 2.442 0.000 0.197 275 G HA3 -0.152 5.274 3.960 2.442 0.000 0.197 275 G C 0.853 175.566 174.900 -0.313 0.000 0.995 275 G CA 0.165 45.118 45.100 -0.245 0.000 0.754 275 G HN 0.410 nan 8.290 nan 0.000 0.505 276 R N -0.611 119.703 120.500 -0.309 0.000 2.096 276 R HA -0.051 5.754 4.340 2.442 0.000 0.240 276 R C 1.809 177.713 176.300 -0.661 0.000 1.139 276 R CA 2.495 58.308 56.100 -0.479 0.000 0.952 276 R CB -0.188 29.802 30.300 -0.516 0.000 0.854 276 R HN 0.490 nan 8.270 nan 0.000 0.436 277 Y N -1.817 118.341 120.300 -0.237 0.000 2.423 277 Y HA 0.333 6.344 4.550 2.434 0.000 0.257 277 Y C 1.369 177.032 175.900 -0.395 0.000 1.087 277 Y CA 0.264 58.223 58.100 -0.234 0.000 1.258 277 Y CB 0.673 39.044 38.460 -0.149 0.000 1.237 277 Y HN 0.388 nan 8.280 nan 0.000 0.517 278 G N 1.227 109.665 108.800 -0.603 0.000 2.596 278 G HA2 -0.395 5.030 3.960 2.442 0.000 0.304 278 G HA3 -0.395 5.030 3.960 2.442 0.000 0.304 278 G C 0.762 175.195 174.900 -0.779 0.000 1.189 278 G CA 0.839 45.111 45.100 -1.380 0.000 0.986 278 G HN 0.181 nan 8.290 nan 0.000 0.548 279 F N 1.075 120.900 119.950 -0.209 0.000 2.558 279 F HA 0.321 6.315 4.527 2.444 0.000 0.298 279 F C 2.093 177.806 175.800 -0.144 0.000 1.119 279 F CA 0.817 58.787 58.000 -0.050 0.000 1.451 279 F CB -0.071 38.918 39.000 -0.019 0.000 1.091 279 F HN 0.143 nan 8.300 nan 0.000 0.563 280 L N 1.414 122.625 121.223 -0.018 0.000 2.934 280 L HA 0.190 5.995 4.340 2.442 0.000 0.233 280 L C -0.180 176.665 176.870 -0.042 0.000 1.358 280 L CA -0.570 54.218 54.840 -0.087 0.000 1.233 280 L CB -0.462 41.552 42.059 -0.076 0.000 1.594 280 L HN -0.003 nan 8.230 nan 0.000 0.439 281 L N 2.457 123.688 121.223 0.013 0.000 2.513 281 L HA 0.232 6.037 4.340 2.442 0.000 0.272 281 L C -1.942 174.960 176.870 0.055 0.000 1.187 281 L CA -0.934 53.929 54.840 0.039 0.000 0.895 281 L CB 0.188 42.331 42.059 0.141 0.000 1.147 281 L HN 0.010 nan 8.230 nan 0.000 0.483 282 P HA 0.004 nan 4.420 nan 0.000 0.265 282 P C -0.060 177.246 177.300 0.011 0.000 1.187 282 P CA 0.320 63.330 63.100 -0.150 0.000 0.766 282 P CB 0.710 32.176 31.700 -0.390 0.000 0.820 283 A N 2.788 125.620 122.820 0.020 0.000 2.019 283 A HA -0.170 5.616 4.320 2.442 0.000 0.219 283 A C 2.006 179.476 177.584 -0.190 0.000 1.164 283 A CA 1.965 53.868 52.037 -0.223 0.000 0.644 283 A CB -1.493 17.368 19.000 -0.232 0.000 0.805 283 A HN 0.605 nan 8.150 nan 0.000 0.449 284 S N -0.639 114.985 115.700 -0.128 0.000 2.500 284 S HA -0.159 5.776 4.470 2.442 0.000 0.239 284 S C 1.458 175.985 174.600 -0.121 0.000 0.989 284 S CA 1.230 59.362 58.200 -0.114 0.000 0.951 284 S CB -0.311 62.830 63.200 -0.099 0.000 0.759 284 S HN 0.734 nan 8.310 nan 0.000 0.523 285 Q N -0.129 119.602 119.800 -0.115 0.000 2.282 285 Q HA 0.373 6.178 4.340 2.442 0.000 0.206 285 Q C 1.485 177.424 176.000 -0.101 0.000 0.878 285 Q CA -0.135 55.606 55.803 -0.103 0.000 0.944 285 Q CB -0.065 28.641 28.738 -0.054 0.000 1.100 285 Q HN 0.574 nan 8.270 nan 0.000 0.509 286 I N 0.648 121.139 120.570 -0.133 0.000 2.113 286 I HA -0.326 5.309 4.170 2.442 0.000 0.238 286 I C 2.117 178.113 176.117 -0.200 0.000 1.070 286 I CA 1.533 62.746 61.300 -0.145 0.000 1.332 286 I CB -0.183 37.683 38.000 -0.224 0.000 1.044 286 I HN 0.212 nan 8.210 nan 0.000 0.402 287 I N 0.468 120.918 120.570 -0.201 0.000 2.179 287 I HA -0.202 5.433 4.170 2.442 0.000 0.242 287 I C -0.470 175.440 176.117 -0.345 0.000 1.088 287 I CA 1.664 62.770 61.300 -0.324 0.000 1.357 287 I CB -1.523 36.414 38.000 -0.105 0.000 1.051 287 I HN 0.160 nan 8.210 nan 0.000 0.409 288 P HA -0.116 nan 4.420 nan 0.000 0.217 288 P C 1.630 178.903 177.300 -0.044 0.000 1.150 288 P CA 1.513 64.525 63.100 -0.147 0.000 0.832 288 P CB -0.072 31.367 31.700 -0.436 0.000 0.787 289 T N -0.623 113.873 114.554 -0.096 0.000 2.708 289 T HA -0.125 5.690 4.350 2.442 0.000 0.266 289 T C 1.895 176.546 174.700 -0.082 0.000 1.037 289 T CA 1.652 63.742 62.100 -0.016 0.000 1.146 289 T CB -0.951 67.924 68.868 0.013 0.000 0.865 289 T HN 0.029 nan 8.240 nan 0.000 0.435 290 A N 1.457 124.100 122.820 -0.295 0.000 1.902 290 A HA -0.180 5.606 4.320 2.442 0.000 0.217 290 A C 2.293 179.572 177.584 -0.508 0.000 1.181 290 A CA 1.601 53.373 52.037 -0.441 0.000 0.623 290 A CB -0.682 17.779 19.000 -0.899 0.000 0.818 290 A HN 0.562 nan 8.150 nan 0.000 0.443 291 Q N -0.253 119.117 119.800 -0.716 0.000 2.030 291 Q HA -0.247 5.558 4.340 2.442 0.000 0.204 291 Q C 2.134 178.146 176.000 0.021 0.000 0.986 291 Q CA 1.846 57.442 55.803 -0.345 0.000 0.843 291 Q CB -0.349 28.318 28.738 -0.119 0.000 0.904 291 Q HN 0.965 nan 8.270 nan 0.000 0.420 292 E N 0.132 120.359 120.200 0.046 0.000 2.106 292 E HA -0.146 5.669 4.350 2.442 0.000 0.192 292 E C 1.768 178.394 176.600 0.044 0.000 0.984 292 E CA 1.590 58.018 56.400 0.047 0.000 0.806 292 E CB -0.341 29.434 29.700 0.125 0.000 0.750 292 E HN 0.121 nan 8.360 nan 0.000 0.458 293 T N 0.901 115.513 114.554 0.097 0.000 2.788 293 T HA -0.192 5.623 4.350 2.442 0.000 0.268 293 T C 1.193 175.991 174.700 0.163 0.000 1.044 293 T CA 1.236 63.399 62.100 0.105 0.000 1.139 293 T CB -0.546 68.413 68.868 0.151 0.000 0.867 293 T HN 0.447 nan 8.240 nan 0.000 0.454 294 W N 1.929 123.257 121.300 0.046 0.000 2.338 294 W HA -0.146 5.971 4.660 2.428 0.000 0.304 294 W C 1.508 177.948 176.519 -0.132 0.000 1.212 294 W CA 0.730 57.992 57.345 -0.138 0.000 1.264 294 W CB -0.339 29.130 29.460 0.015 0.000 1.142 294 W HN 0.219 nan 8.180 nan 0.000 0.512 295 L N 0.791 121.858 121.223 -0.261 0.000 2.079 295 L HA -0.166 5.640 4.340 2.442 0.000 0.210 295 L C 2.785 179.455 176.870 -0.333 0.000 1.081 295 L CA 1.670 56.275 54.840 -0.392 0.000 0.752 295 L CB -1.627 40.309 42.059 -0.205 0.000 0.896 295 L HN 0.121 nan 8.230 nan 0.000 0.433 296 G N -0.564 108.124 108.800 -0.187 0.000 2.402 296 G HA2 -0.144 5.281 3.960 2.442 0.000 0.216 296 G HA3 -0.144 5.281 3.960 2.442 0.000 0.216 296 G C 1.612 176.477 174.900 -0.059 0.000 1.162 296 G CA 0.675 45.727 45.100 -0.080 0.000 0.777 296 G HN 0.173 nan 8.290 nan 0.000 0.539 297 V N 0.733 120.559 119.914 -0.147 0.000 2.358 297 V HA -0.102 5.483 4.120 2.442 0.000 0.246 297 V C 2.658 178.588 176.094 -0.273 0.000 1.047 297 V CA 1.505 63.730 62.300 -0.125 0.000 1.035 297 V CB -0.378 31.390 31.823 -0.092 0.000 0.658 297 V HN 0.346 nan 8.190 nan 0.000 0.452 298 L N 0.198 121.021 121.223 -0.667 0.000 2.042 298 L HA -0.160 5.645 4.340 2.442 0.000 0.210 298 L C 2.425 179.093 176.870 -0.337 0.000 1.076 298 L CA 2.453 56.863 54.840 -0.716 0.000 0.749 298 L CB -1.144 40.207 42.059 -1.180 0.000 0.893 298 L HN 0.350 nan 8.230 nan 0.000 0.432 299 T N 0.016 114.399 114.554 -0.286 0.000 2.720 299 T HA -0.181 5.634 4.350 2.442 0.000 0.268 299 T C 1.972 176.619 174.700 -0.089 0.000 1.037 299 T CA 2.106 64.114 62.100 -0.153 0.000 1.144 299 T CB -0.334 68.434 68.868 -0.167 0.000 0.864 299 T HN 0.360 nan 8.240 nan 0.000 0.444 300 I N 0.544 121.027 120.570 -0.145 0.000 2.252 300 I HA -0.152 5.484 4.170 2.442 0.000 0.245 300 I C 2.520 178.589 176.117 -0.080 0.000 1.102 300 I CA 1.242 62.456 61.300 -0.142 0.000 1.385 300 I CB -0.377 37.561 38.000 -0.103 0.000 1.064 300 I HN 0.249 nan 8.210 nan 0.000 0.414 301 M N 0.145 119.715 119.600 -0.050 0.000 2.108 301 M HA -0.229 5.716 4.480 2.442 0.000 0.261 301 M C 2.142 178.409 176.300 -0.055 0.000 1.066 301 M CA 1.856 57.141 55.300 -0.024 0.000 1.107 301 M CB -0.538 32.066 32.600 0.006 0.000 1.356 301 M HN 0.189 nan 8.290 nan 0.000 0.406 302 E N -0.543 119.624 120.200 -0.056 0.000 2.085 302 E HA -0.229 5.586 4.350 2.442 0.000 0.194 302 E C 1.755 178.288 176.600 -0.111 0.000 0.994 302 E CA 1.393 57.751 56.400 -0.070 0.000 0.801 302 E CB -0.284 29.373 29.700 -0.071 0.000 0.743 302 E HN 0.601 nan 8.360 nan 0.000 0.453 303 H N -0.568 118.377 119.070 -0.209 0.000 2.495 303 H HA 0.001 6.021 4.556 2.441 0.000 0.287 303 H C 1.997 177.076 175.328 -0.415 0.000 1.033 303 H CA 1.513 57.407 56.048 -0.258 0.000 1.307 303 H CB 0.080 29.680 29.762 -0.271 0.000 1.401 303 H HN 0.037 nan 8.280 nan 0.000 0.555 304 T N -0.811 113.525 114.554 -0.363 0.000 2.896 304 T HA -0.094 5.722 4.350 2.442 0.000 0.263 304 T C 2.187 176.852 174.700 -0.058 0.000 1.050 304 T CA 1.020 62.918 62.100 -0.337 0.000 1.140 304 T CB -0.344 68.427 68.868 -0.161 0.000 0.877 304 T HN 0.205 nan 8.240 nan 0.000 0.457 305 V N 2.320 122.201 119.914 -0.055 0.000 2.548 305 V HA -0.016 5.569 4.120 2.442 0.000 0.249 305 V C 1.394 177.477 176.094 -0.019 0.000 1.055 305 V CA 1.398 63.686 62.300 -0.020 0.000 1.065 305 V CB -0.387 31.416 31.823 -0.034 0.000 0.681 305 V HN 0.420 nan 8.190 nan 0.000 0.462 306 N N 1.033 119.704 118.700 -0.048 0.000 2.280 306 N HA 0.139 6.344 4.740 2.442 0.000 0.192 306 N C -0.082 175.430 175.510 0.002 0.000 1.109 306 N CA 0.152 53.177 53.050 -0.041 0.000 0.855 306 N CB 0.130 38.560 38.487 -0.095 0.000 0.974 306 N HN 0.573 nan 8.380 nan 0.000 0.482 307 N N 0.000 118.731 118.700 0.051 0.000 1.763 307 N HA 0.000 6.205 4.740 2.442 0.000 0.220 307 N CA 0.000 53.137 53.050 0.145 0.000 0.885 307 N CB 0.000 38.628 38.487 0.235 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667