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 1e0j_1_A DATA FIRST_RESID 261 DATA SEQUENCE IPDGVVSALS LRERIREHLS SXXSVGLLFS GCTGINDKTL GARGGEVIMV DATA SEQUENCE TSGSGMGKST FVRQQALQWG TAMGKKVGLA MLEESVEETA EDLIGLHNRV DATA SEQUENCE RLRQSDSLKR EIIENGKFDQ WFDELFGNDT FHLYDSFAEA ETDRLLAKLA DATA SEQUENCE YMRSGLGCDV IILDHISIVV SASGESDERK MIDNLMTKLK GFAKSTGVVL DATA SEQUENCE VVICHLKNPD KGKAHEEGRP VSITDLRGSG ALRQLSDTII ALERNQQGDM DATA SEQUENCE PNLVLVRILK CRFTGDTGIA GYMEYNKETG WLEPSSYSG 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 261 I HA 0.000 nan 4.170 nan 0.000 0.288 261 I C 0.000 176.116 176.117 -0.001 0.000 1.063 261 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 261 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 262 P HA -0.057 nan 4.420 nan 0.000 0.215 262 P C -0.727 176.571 177.300 -0.002 0.000 0.941 262 P CA 1.054 64.153 63.100 -0.002 0.000 0.989 262 P CB -0.006 31.692 31.700 -0.002 0.000 0.613 263 D N -2.500 117.899 120.400 -0.002 0.000 3.378 263 D HA 0.108 4.748 4.640 -0.000 0.000 0.203 263 D C 0.669 176.967 176.300 -0.003 0.000 1.141 263 D CA 1.075 55.074 54.000 -0.002 0.000 0.822 263 D CB -1.737 39.062 40.800 -0.002 0.000 0.626 263 D HN 0.793 nan 8.370 nan 0.000 0.307 264 G N -0.166 108.632 108.800 -0.003 0.000 2.203 264 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.263 264 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.263 264 G C 0.287 175.184 174.900 -0.006 0.000 1.012 264 G CA 0.487 45.585 45.100 -0.004 0.000 0.749 264 G HN 0.814 nan 8.290 nan 0.000 0.512 265 V N 0.914 120.824 119.914 -0.006 0.000 2.326 265 V HA 0.499 4.619 4.120 -0.000 0.000 0.281 265 V C 0.594 176.683 176.094 -0.008 0.000 1.015 265 V CA -0.772 61.524 62.300 -0.007 0.000 0.823 265 V CB 1.644 33.463 31.823 -0.006 0.000 1.009 265 V HN 0.250 nan 8.190 nan 0.000 0.436 266 V N 4.063 123.971 119.914 -0.010 0.000 2.863 266 V HA 0.551 4.671 4.120 -0.000 0.000 0.307 266 V C 0.622 176.709 176.094 -0.011 0.000 1.061 266 V CA -0.341 61.953 62.300 -0.011 0.000 1.024 266 V CB 2.046 33.861 31.823 -0.014 0.000 1.049 266 V HN 0.933 nan 8.190 nan 0.000 0.471 267 S N 2.028 117.722 115.700 -0.010 0.000 2.608 267 S HA 0.618 5.088 4.470 -0.000 0.000 0.291 267 S C 1.019 175.612 174.600 -0.012 0.000 1.146 267 S CA -0.020 58.174 58.200 -0.010 0.000 1.043 267 S CB 1.730 64.926 63.200 -0.008 0.000 1.037 267 S HN 1.095 nan 8.310 nan 0.000 0.520 268 A N 2.349 125.162 122.820 -0.012 0.000 1.940 268 A HA 0.002 4.322 4.320 -0.000 0.000 0.219 268 A C 2.061 179.638 177.584 -0.011 0.000 1.176 268 A CA 1.309 53.337 52.037 -0.014 0.000 0.631 268 A CB -1.096 17.896 19.000 -0.013 0.000 0.814 268 A HN 0.896 nan 8.150 nan 0.000 0.446 269 L N 0.484 121.702 121.223 -0.009 0.000 2.127 269 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 269 L C 2.472 179.338 176.870 -0.006 0.000 1.089 269 L CA 1.624 56.460 54.840 -0.007 0.000 0.757 269 L CB -0.280 41.776 42.059 -0.005 0.000 0.899 269 L HN 0.608 nan 8.230 nan 0.000 0.434 270 S N -1.407 114.288 115.700 -0.007 0.000 2.631 270 S HA 0.100 4.570 4.470 -0.000 0.000 0.217 270 S C 1.374 175.969 174.600 -0.008 0.000 0.958 270 S CA -0.045 58.151 58.200 -0.007 0.000 0.920 270 S CB -0.108 63.088 63.200 -0.006 0.000 0.776 270 S HN 0.377 nan 8.310 nan 0.000 0.517 271 L N 0.416 121.633 121.223 -0.010 0.000 2.607 271 L HA 0.313 4.653 4.340 -0.000 0.000 0.228 271 L C 2.527 179.393 176.870 -0.007 0.000 1.123 271 L CA -0.187 54.645 54.840 -0.013 0.000 0.890 271 L CB -0.284 41.761 42.059 -0.023 0.000 1.103 271 L HN 0.290 nan 8.230 nan 0.000 0.468 272 R N 1.016 121.513 120.500 -0.004 0.000 2.179 272 R HA -0.255 4.085 4.340 -0.000 0.000 0.238 272 R C 2.058 178.361 176.300 0.005 0.000 1.119 272 R CA 2.271 58.371 56.100 0.000 0.000 0.915 272 R CB 0.002 30.302 30.300 -0.000 0.000 0.870 272 R HN 0.254 nan 8.270 nan 0.000 0.432 273 E N 0.144 120.347 120.200 0.005 0.000 2.051 273 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 273 E C 2.141 178.750 176.600 0.015 0.000 0.991 273 E CA 1.052 57.457 56.400 0.008 0.000 0.799 273 E CB -0.354 29.349 29.700 0.006 0.000 0.748 273 E HN 0.371 nan 8.360 nan 0.000 0.449 274 R N 0.285 120.792 120.500 0.011 0.000 2.103 274 R HA -0.123 4.217 4.340 -0.000 0.000 0.242 274 R C 2.548 178.869 176.300 0.035 0.000 1.142 274 R CA 1.171 57.281 56.100 0.016 0.000 0.960 274 R CB -0.514 29.785 30.300 -0.002 0.000 0.858 274 R HN 0.237 nan 8.270 nan 0.000 0.439 275 I N -0.041 120.543 120.570 0.023 0.000 2.252 275 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 275 I C 2.821 178.987 176.117 0.082 0.000 1.102 275 I CA 1.067 62.395 61.300 0.047 0.000 1.385 275 I CB -0.306 37.705 38.000 0.018 0.000 1.064 275 I HN 0.179 nan 8.210 nan 0.000 0.414 276 R N 0.965 121.491 120.500 0.043 0.000 2.080 276 R HA -0.233 4.107 4.340 -0.000 0.000 0.236 276 R C 2.351 178.669 176.300 0.029 0.000 1.137 276 R CA 1.721 57.839 56.100 0.029 0.000 0.943 276 R CB -0.247 30.061 30.300 0.014 0.000 0.846 276 R HN 0.226 nan 8.270 nan 0.000 0.431 277 E N 0.155 120.377 120.200 0.036 0.000 2.049 277 E HA -0.271 4.079 4.350 -0.000 0.000 0.198 277 E C 1.831 178.450 176.600 0.033 0.000 1.007 277 E CA 2.009 58.426 56.400 0.028 0.000 0.809 277 E CB -0.504 29.216 29.700 0.034 0.000 0.749 277 E HN 0.514 nan 8.360 nan 0.000 0.450 278 H N 0.475 119.530 119.070 -0.024 0.000 2.289 278 H HA -0.113 4.443 4.556 -0.000 0.000 0.294 278 H C 2.337 177.640 175.328 -0.042 0.000 1.095 278 H CA 2.204 58.233 56.048 -0.031 0.000 1.256 278 H CB -0.483 29.260 29.762 -0.031 0.000 1.359 278 H HN 0.097 nan 8.280 nan 0.000 0.487 279 L N 0.327 121.508 121.223 -0.070 0.000 2.127 279 L HA -0.116 4.224 4.340 -0.000 0.000 0.211 279 L C 0.843 177.621 176.870 -0.153 0.000 1.089 279 L CA 1.024 55.785 54.840 -0.132 0.000 0.757 279 L CB -0.438 41.606 42.059 -0.025 0.000 0.899 279 L HN 0.332 nan 8.230 nan 0.000 0.434 280 S N -0.568 115.068 115.700 -0.107 0.000 2.439 280 S HA 0.464 4.934 4.470 -0.000 0.000 0.282 280 S C 0.208 174.746 174.600 -0.104 0.000 1.170 280 S CA -0.690 57.458 58.200 -0.087 0.000 1.054 280 S CB 1.447 64.617 63.200 -0.050 0.000 0.956 280 S HN 0.304 nan 8.310 nan 0.000 0.490 285 V N 1.731 121.566 119.914 -0.132 0.000 2.624 285 V HA 0.760 4.880 4.120 -0.000 0.000 0.294 285 V C -0.163 175.842 176.094 -0.149 0.000 1.077 285 V CA 0.090 62.293 62.300 -0.162 0.000 0.905 285 V CB 0.971 32.729 31.823 -0.110 0.000 1.025 285 V HN 0.509 nan 8.190 nan 0.000 0.440 286 G N 3.011 111.695 108.800 -0.194 0.000 2.719 286 G HA2 0.652 4.612 3.960 -0.000 0.000 0.298 286 G HA3 0.652 4.612 3.960 -0.000 0.000 0.298 286 G C -1.184 173.530 174.900 -0.311 0.000 1.411 286 G CA -1.161 43.807 45.100 -0.220 0.000 0.991 286 G HN 0.789 nan 8.290 nan 0.000 0.509 287 L N 0.183 121.204 121.223 -0.336 0.000 3.244 287 L HA -0.188 4.152 4.340 -0.000 0.000 0.589 287 L C -0.369 176.299 176.870 -0.337 0.000 1.005 287 L CA 0.235 54.787 54.840 -0.480 0.000 1.258 287 L CB -0.959 40.489 42.059 -1.018 0.000 1.311 287 L HN 0.532 nan 8.230 nan 0.000 0.677 288 L N 4.621 125.799 121.223 -0.074 0.000 2.289 288 L HA 0.548 4.888 4.340 -0.000 0.000 0.285 288 L C 0.596 177.589 176.870 0.206 0.000 1.049 288 L CA -0.148 54.708 54.840 0.027 0.000 0.804 288 L CB 0.428 42.534 42.059 0.077 0.000 1.195 288 L HN 0.150 nan 8.230 nan 0.000 0.428 289 F N 0.243 120.382 119.950 0.315 0.000 2.587 289 F HA 0.191 4.718 4.527 -0.000 0.000 0.327 289 F C 1.106 176.949 175.800 0.071 0.000 1.232 289 F CA 0.500 58.626 58.000 0.209 0.000 1.353 289 F CB 0.259 39.378 39.000 0.199 0.000 1.156 289 F HN 0.447 nan 8.300 nan 0.000 0.599 290 S N -0.585 115.183 115.700 0.113 0.000 2.526 290 S HA 0.618 5.088 4.470 -0.000 0.000 0.293 290 S C 0.508 175.140 174.600 0.054 0.000 1.092 290 S CA -0.112 58.131 58.200 0.071 0.000 0.980 290 S CB 1.643 64.861 63.200 0.031 0.000 1.048 290 S HN 1.062 nan 8.310 nan 0.000 0.483 291 G N 0.405 109.279 108.800 0.124 0.000 2.380 291 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.197 291 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.197 291 G C 0.016 175.009 174.900 0.154 0.000 1.001 291 G CA 0.039 45.227 45.100 0.147 0.000 0.668 291 G HN 1.350 nan 8.290 nan 0.000 0.483 292 C N 2.734 122.127 119.300 0.155 0.000 3.072 292 C HA 0.596 5.056 4.460 -0.000 0.000 0.400 292 C C 0.680 175.747 174.990 0.128 0.000 1.075 292 C CA 0.514 59.612 59.018 0.134 0.000 1.272 292 C CB -0.300 27.515 27.740 0.125 0.000 1.670 292 C HN 1.109 nan 8.230 nan 0.000 0.516 293 T N 2.397 117.017 114.554 0.110 0.000 2.795 293 T HA 0.526 4.876 4.350 -0.000 0.000 0.314 293 T C 1.450 176.205 174.700 0.090 0.000 1.069 293 T CA 0.836 62.998 62.100 0.104 0.000 1.071 293 T CB 1.152 70.069 68.868 0.082 0.000 0.988 293 T HN 2.450 nan 8.240 nan 0.000 0.543 294 G N 0.549 109.400 108.800 0.083 0.000 2.475 294 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.209 294 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.209 294 G C 0.793 175.724 174.900 0.053 0.000 1.127 294 G CA 0.164 45.301 45.100 0.061 0.000 0.681 294 G HN 0.660 nan 8.290 nan 0.000 0.517 295 I N 2.410 123.016 120.570 0.060 0.000 2.264 295 I HA -0.052 4.118 4.170 -0.000 0.000 0.248 295 I C 2.298 178.479 176.117 0.107 0.000 1.111 295 I CA 2.374 63.684 61.300 0.017 0.000 1.382 295 I CB -0.506 37.471 38.000 -0.038 0.000 1.060 295 I HN 0.513 nan 8.210 nan 0.000 0.418 296 N N -0.005 118.803 118.700 0.180 0.000 2.171 296 N HA -0.158 4.582 4.740 -0.000 0.000 0.184 296 N C 1.408 176.976 175.510 0.097 0.000 1.021 296 N CA 1.087 54.249 53.050 0.187 0.000 0.854 296 N CB -0.128 38.463 38.487 0.173 0.000 0.994 296 N HN 0.264 nan 8.380 nan 0.000 0.426 297 D N 1.179 121.625 120.400 0.075 0.000 2.116 297 D HA -0.150 4.490 4.640 -0.000 0.000 0.193 297 D C 1.279 177.605 176.300 0.044 0.000 0.998 297 D CA 1.291 55.322 54.000 0.051 0.000 0.836 297 D CB -0.077 40.752 40.800 0.047 0.000 0.951 297 D HN 0.287 nan 8.370 nan 0.000 0.449 298 K N -0.566 119.859 120.400 0.043 0.000 2.444 298 K HA 0.050 4.370 4.320 -0.000 0.000 0.193 298 K C 1.353 177.980 176.600 0.045 0.000 1.024 298 K CA 0.909 57.217 56.287 0.035 0.000 1.077 298 K CB 0.519 33.028 32.500 0.016 0.000 0.833 298 K HN 0.263 nan 8.250 nan 0.000 0.517 299 T N -3.368 111.221 114.554 0.059 0.000 3.028 299 T HA 0.156 4.506 4.350 -0.000 0.000 0.262 299 T C 0.759 175.460 174.700 0.001 0.000 0.916 299 T CA -0.364 61.776 62.100 0.067 0.000 0.873 299 T CB 0.096 69.052 68.868 0.147 0.000 1.232 299 T HN 0.082 nan 8.240 nan 0.000 0.529 300 L N 1.114 122.344 121.223 0.011 0.000 4.232 300 L HA -0.057 4.283 4.340 -0.000 0.000 0.415 300 L C 1.109 177.935 176.870 -0.074 0.000 1.168 300 L CA 0.628 55.428 54.840 -0.066 0.000 0.966 300 L CB -1.946 39.986 42.059 -0.211 0.000 2.052 300 L HN 1.119 nan 8.230 nan 0.000 0.887 301 G N -1.645 107.202 108.800 0.077 0.000 2.615 301 G HA2 0.255 4.215 3.960 -0.000 0.000 0.218 301 G HA3 0.255 4.215 3.960 -0.000 0.000 0.218 301 G C -0.299 174.557 174.900 -0.074 0.000 1.339 301 G CA -0.386 44.699 45.100 -0.026 0.000 0.884 301 G HN 1.362 nan 8.290 nan 0.000 0.559 302 A N -0.180 122.437 122.820 -0.338 0.000 2.318 302 A HA 0.870 5.190 4.320 -0.000 0.000 0.324 302 A C 0.181 177.609 177.584 -0.260 0.000 1.170 302 A CA -0.187 51.702 52.037 -0.246 0.000 0.810 302 A CB 1.365 20.146 19.000 -0.364 0.000 1.198 302 A HN 0.884 nan 8.150 nan 0.000 0.484 303 R N 0.893 121.305 120.500 -0.148 0.000 2.500 303 R HA 0.552 4.892 4.340 -0.000 0.000 0.277 303 R C 0.932 177.160 176.300 -0.120 0.000 1.026 303 R CA 0.423 56.451 56.100 -0.119 0.000 1.058 303 R CB 1.110 31.405 30.300 -0.008 0.000 1.078 303 R HN 0.889 nan 8.270 nan 0.000 0.509 304 G N -0.292 108.432 108.800 -0.127 0.000 2.594 304 G HA2 0.363 4.323 3.960 -0.000 0.000 0.243 304 G HA3 0.363 4.323 3.960 -0.000 0.000 0.243 304 G C 0.833 175.674 174.900 -0.098 0.000 1.229 304 G CA 0.069 45.089 45.100 -0.134 0.000 0.843 304 G HN 0.692 nan 8.290 nan 0.000 0.578 305 G N 0.106 108.832 108.800 -0.124 0.000 2.328 305 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.256 305 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.256 305 G C 0.528 175.385 174.900 -0.073 0.000 1.014 305 G CA 0.877 45.912 45.100 -0.108 0.000 0.620 305 G HN 0.845 nan 8.290 nan 0.000 0.530 306 E N -0.336 119.836 120.200 -0.046 0.000 2.392 306 E HA 0.498 4.848 4.350 -0.000 0.000 0.259 306 E C -0.288 176.310 176.600 -0.004 0.000 1.108 306 E CA -0.200 56.200 56.400 -0.000 0.000 0.916 306 E CB 1.242 30.960 29.700 0.030 0.000 0.989 306 E HN 0.128 nan 8.360 nan 0.000 0.432 307 V N 4.837 124.770 119.914 0.033 0.000 2.349 307 V HA 0.200 4.320 4.120 -0.000 0.000 0.284 307 V C -0.526 175.619 176.094 0.084 0.000 1.014 307 V CA -0.703 61.625 62.300 0.046 0.000 0.826 307 V CB 0.978 32.824 31.823 0.040 0.000 1.009 307 V HN 0.498 nan 8.190 nan 0.000 0.431 308 I N 5.379 126.023 120.570 0.123 0.000 2.428 308 I HA 0.433 4.603 4.170 -0.000 0.000 0.289 308 I C 0.012 176.206 176.117 0.128 0.000 1.019 308 I CA -0.418 60.983 61.300 0.168 0.000 1.351 308 I CB 1.291 39.475 38.000 0.307 0.000 1.412 308 I HN 0.576 nan 8.210 nan 0.000 0.513 309 M N 6.947 126.596 119.600 0.082 0.000 2.134 309 M HA 0.468 4.948 4.480 -0.000 0.000 0.310 309 M C -1.216 175.077 176.300 -0.012 0.000 0.966 309 M CA -0.312 55.011 55.300 0.038 0.000 0.922 309 M CB 1.372 33.982 32.600 0.017 0.000 1.537 309 M HN 0.274 nan 8.290 nan 0.000 0.424 310 V N 3.426 123.330 119.914 -0.017 0.000 2.495 310 V HA 0.872 4.992 4.120 -0.000 0.000 0.298 310 V C -0.159 175.856 176.094 -0.132 0.000 1.031 310 V CA -0.482 61.759 62.300 -0.099 0.000 0.871 310 V CB 1.767 33.570 31.823 -0.034 0.000 0.988 310 V HN 0.868 nan 8.190 nan 0.000 0.432 311 T N 2.237 116.674 114.554 -0.195 0.000 2.762 311 T HA 0.826 5.176 4.350 -0.000 0.000 0.301 311 T C -0.914 173.635 174.700 -0.252 0.000 1.299 311 T CA 0.375 62.344 62.100 -0.218 0.000 1.005 311 T CB 1.944 70.703 68.868 -0.182 0.000 1.377 311 T HN 1.496 nan 8.240 nan 0.000 0.504 312 S N -0.077 115.459 115.700 -0.272 0.000 2.690 312 S HA 0.591 5.061 4.470 -0.000 0.000 0.264 312 S C 0.277 174.708 174.600 -0.281 0.000 1.040 312 S CA -0.346 57.681 58.200 -0.289 0.000 0.869 312 S CB 0.042 63.099 63.200 -0.238 0.000 1.132 312 S HN 1.429 nan 8.310 nan 0.000 0.474 313 G N 0.561 109.197 108.800 -0.274 0.000 2.750 313 G HA2 0.408 4.368 3.960 -0.000 0.000 0.250 313 G HA3 0.408 4.368 3.960 -0.000 0.000 0.250 313 G C 0.035 174.901 174.900 -0.057 0.000 1.230 313 G CA 0.115 45.137 45.100 -0.129 0.000 0.883 313 G HN 1.201 nan 8.290 nan 0.000 0.573 314 S N -0.441 115.278 115.700 0.032 0.000 2.465 314 S HA 0.438 4.908 4.470 -0.000 0.000 0.280 314 S C 1.151 175.761 174.600 0.017 0.000 1.232 314 S CA 0.897 59.131 58.200 0.056 0.000 1.066 314 S CB -0.256 63.007 63.200 0.105 0.000 0.929 314 S HN 2.091 nan 8.310 nan 0.000 0.494 315 G N 4.916 113.712 108.800 -0.007 0.000 2.248 315 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.263 315 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.263 315 G C 0.262 175.125 174.900 -0.061 0.000 1.082 315 G CA 0.436 45.520 45.100 -0.026 0.000 0.863 315 G HN 0.691 nan 8.290 nan 0.000 0.495 316 M N -0.447 119.103 119.600 -0.083 0.000 2.313 316 M HA 0.398 4.878 4.480 -0.000 0.000 0.273 316 M C 1.598 177.825 176.300 -0.121 0.000 1.049 316 M CA 1.128 56.369 55.300 -0.099 0.000 1.004 316 M CB 0.893 33.436 32.600 -0.095 0.000 1.461 316 M HN 1.240 nan 8.290 nan 0.000 0.514 317 G N 0.730 109.460 108.800 -0.117 0.000 2.189 317 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.113 317 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.113 317 G C 0.529 175.406 174.900 -0.038 0.000 1.038 317 G CA -0.190 44.851 45.100 -0.097 0.000 0.704 317 G HN 0.356 nan 8.290 nan 0.000 0.490 318 K N 0.420 120.779 120.400 -0.069 0.000 1.973 318 K HA 0.008 4.328 4.320 -0.000 0.000 0.210 318 K C 2.587 179.202 176.600 0.026 0.000 1.045 318 K CA 1.617 57.870 56.287 -0.058 0.000 0.937 318 K CB -0.328 32.085 32.500 -0.144 0.000 0.721 318 K HN 0.234 nan 8.250 nan 0.000 0.438 319 S N 0.864 116.565 115.700 0.001 0.000 2.383 319 S HA -0.148 4.322 4.470 -0.000 0.000 0.229 319 S C 2.091 176.703 174.600 0.019 0.000 1.030 319 S CA 1.790 60.005 58.200 0.026 0.000 1.002 319 S CB -0.460 62.756 63.200 0.027 0.000 0.829 319 S HN 0.342 nan 8.310 nan 0.000 0.467 320 T N 1.885 116.443 114.554 0.008 0.000 2.652 320 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 320 T C 1.412 176.111 174.700 -0.001 0.000 1.039 320 T CA 1.542 63.639 62.100 -0.004 0.000 1.153 320 T CB -0.559 68.303 68.868 -0.010 0.000 0.863 320 T HN 0.434 nan 8.240 nan 0.000 0.428 321 F N 1.661 121.566 119.950 -0.076 0.000 2.065 321 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 321 F C 2.360 178.098 175.800 -0.104 0.000 1.112 321 F CA 1.115 59.067 58.000 -0.080 0.000 1.212 321 F CB -0.762 38.191 39.000 -0.078 0.000 0.975 321 F HN -0.099 nan 8.300 nan 0.000 0.476 322 V N 0.771 120.722 119.914 0.062 0.000 2.332 322 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 322 V C 2.627 178.616 176.094 -0.176 0.000 1.055 322 V CA 2.370 64.652 62.300 -0.030 0.000 1.038 322 V CB -0.621 31.265 31.823 0.106 0.000 0.651 322 V HN 0.321 nan 8.190 nan 0.000 0.450 323 R N -0.903 119.512 120.500 -0.141 0.000 2.081 323 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 323 R C 2.454 178.578 176.300 -0.294 0.000 1.131 323 R CA 1.831 57.834 56.100 -0.161 0.000 0.960 323 R CB -0.282 29.943 30.300 -0.125 0.000 0.856 323 R HN 0.560 nan 8.270 nan 0.000 0.436 324 Q N -0.104 119.457 119.800 -0.398 0.000 2.135 324 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 324 Q C 1.997 177.668 176.000 -0.550 0.000 0.981 324 Q CA 1.564 57.051 55.803 -0.526 0.000 0.856 324 Q CB 0.148 28.571 28.738 -0.525 0.000 0.902 324 Q HN 0.189 nan 8.270 nan 0.000 0.425 325 Q N -0.193 119.189 119.800 -0.697 0.000 2.020 325 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 325 Q C 1.882 177.317 176.000 -0.941 0.000 0.982 325 Q CA 1.785 56.928 55.803 -1.100 0.000 0.838 325 Q CB -0.639 27.348 28.738 -1.251 0.000 0.899 325 Q HN 0.464 nan 8.270 nan 0.000 0.423 326 A N 0.261 122.821 122.820 -0.434 0.000 1.892 326 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 326 A C 2.059 179.720 177.584 0.128 0.000 1.188 326 A CA 1.807 53.833 52.037 -0.018 0.000 0.631 326 A CB -0.966 18.102 19.000 0.114 0.000 0.822 326 A HN 0.404 nan 8.150 nan 0.000 0.447 327 L N -0.862 120.352 121.223 -0.015 0.000 2.046 327 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 327 L C 2.492 179.394 176.870 0.054 0.000 1.077 327 L CA 2.701 57.560 54.840 0.032 0.000 0.747 327 L CB -0.658 41.281 42.059 -0.200 0.000 0.896 327 L HN 0.490 nan 8.230 nan 0.000 0.432 328 Q N -1.348 118.404 119.800 -0.081 0.000 2.046 328 Q HA -0.190 4.150 4.340 -0.000 0.000 0.200 328 Q C 1.938 178.004 176.000 0.110 0.000 0.975 328 Q CA 2.048 57.855 55.803 0.007 0.000 0.836 328 Q CB -0.372 28.323 28.738 -0.071 0.000 0.896 328 Q HN 0.572 nan 8.270 nan 0.000 0.428 329 W N -0.612 120.678 121.300 -0.015 0.000 2.363 329 W HA 0.103 4.763 4.660 -0.000 0.000 0.296 329 W C 1.959 178.413 176.519 -0.107 0.000 1.212 329 W CA 1.214 58.517 57.345 -0.069 0.000 1.260 329 W CB -1.146 28.258 29.460 -0.095 0.000 1.131 329 W HN 0.328 nan 8.180 nan 0.000 0.530 330 G N -1.465 107.387 108.800 0.088 0.000 2.920 330 G HA2 0.077 4.037 3.960 -0.000 0.000 0.208 330 G HA3 0.077 4.037 3.960 -0.000 0.000 0.208 330 G C 1.101 175.959 174.900 -0.070 0.000 1.159 330 G CA 1.148 46.099 45.100 -0.249 0.000 0.784 330 G HN 0.172 nan 8.290 nan 0.000 0.535 331 T N -0.007 114.586 114.554 0.066 0.000 3.463 331 T HA 0.381 4.731 4.350 -0.000 0.000 0.203 331 T C 2.678 177.412 174.700 0.057 0.000 0.955 331 T CA 0.693 62.828 62.100 0.059 0.000 1.230 331 T CB -0.518 68.390 68.868 0.066 0.000 1.392 331 T HN 0.118 nan 8.240 nan 0.000 0.361 332 A N 1.438 124.308 122.820 0.082 0.000 1.884 332 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 332 A C 1.828 179.444 177.584 0.053 0.000 1.197 332 A CA 1.937 54.016 52.037 0.070 0.000 0.637 332 A CB -0.844 18.207 19.000 0.085 0.000 0.827 332 A HN 0.539 nan 8.150 nan 0.000 0.450 333 M N -0.206 119.436 119.600 0.070 0.000 2.723 333 M HA 0.258 4.738 4.480 -0.000 0.000 0.270 333 M C 0.977 177.276 176.300 -0.003 0.000 1.282 333 M CA 0.402 55.723 55.300 0.036 0.000 0.995 333 M CB 0.120 32.753 32.600 0.055 0.000 1.430 333 M HN 0.474 nan 8.290 nan 0.000 0.477 334 G N 1.745 110.540 108.800 -0.008 0.000 2.379 334 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.281 334 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.281 334 G C -0.028 174.831 174.900 -0.068 0.000 0.855 334 G CA 0.493 45.570 45.100 -0.038 0.000 1.105 334 G HN 0.341 nan 8.290 nan 0.000 0.482 335 K N -0.007 120.343 120.400 -0.083 0.000 2.118 335 K HA 0.369 4.689 4.320 -0.000 0.000 0.254 335 K C 0.482 176.990 176.600 -0.153 0.000 0.961 335 K CA -0.828 55.394 56.287 -0.109 0.000 0.876 335 K CB 1.464 33.897 32.500 -0.111 0.000 1.077 335 K HN 0.195 nan 8.250 nan 0.000 0.440 336 K N 1.753 122.079 120.400 -0.124 0.000 2.310 336 K HA 0.209 4.529 4.320 -0.000 0.000 0.290 336 K C -0.443 176.105 176.600 -0.086 0.000 1.077 336 K CA -0.328 55.895 56.287 -0.106 0.000 0.922 336 K CB 0.640 33.102 32.500 -0.063 0.000 1.057 336 K HN 0.218 nan 8.250 nan 0.000 0.479 337 V N 2.109 121.940 119.914 -0.138 0.000 2.472 337 V HA 0.375 4.495 4.120 -0.000 0.000 0.290 337 V C 0.642 176.811 176.094 0.124 0.000 1.037 337 V CA -0.966 61.325 62.300 -0.015 0.000 0.908 337 V CB 1.665 33.464 31.823 -0.041 0.000 0.985 337 V HN 0.856 nan 8.190 nan 0.000 0.454 338 G N 4.577 113.464 108.800 0.147 0.000 2.368 338 G HA2 0.669 4.629 3.960 -0.000 0.000 0.320 338 G HA3 0.669 4.629 3.960 -0.000 0.000 0.320 338 G C -0.978 174.044 174.900 0.204 0.000 1.158 338 G CA -0.498 44.711 45.100 0.182 0.000 0.912 338 G HN 0.587 nan 8.290 nan 0.000 0.456 339 L N 1.804 123.164 121.223 0.229 0.000 2.322 339 L HA 0.678 5.018 4.340 -0.000 0.000 0.281 339 L C 0.269 177.270 176.870 0.218 0.000 1.014 339 L CA -0.957 54.011 54.840 0.215 0.000 0.815 339 L CB 2.345 44.535 42.059 0.219 0.000 1.247 339 L HN 0.599 nan 8.230 nan 0.000 0.421 340 A N 5.209 128.148 122.820 0.198 0.000 3.030 340 A HA 0.565 4.885 4.320 -0.000 0.000 0.335 340 A C -0.386 177.319 177.584 0.201 0.000 1.089 340 A CA -0.529 51.639 52.037 0.217 0.000 0.807 340 A CB 0.376 19.446 19.000 0.117 0.000 1.099 340 A HN 0.549 nan 8.150 nan 0.000 0.474 341 M N 3.379 123.109 119.600 0.218 0.000 2.435 341 M HA 0.213 4.693 4.480 -0.000 0.000 0.344 341 M C 0.539 176.978 176.300 0.231 0.000 1.329 341 M CA -0.073 55.343 55.300 0.194 0.000 1.320 341 M CB -0.112 32.583 32.600 0.159 0.000 1.309 341 M HN 0.578 nan 8.290 nan 0.000 0.451 342 L N 0.556 121.910 121.223 0.219 0.000 2.642 342 L HA -0.091 4.249 4.340 -0.000 0.000 0.236 342 L C 1.256 178.253 176.870 0.211 0.000 1.169 342 L CA 0.971 55.942 54.840 0.218 0.000 0.851 342 L CB -0.342 41.783 42.059 0.110 0.000 0.968 342 L HN 0.655 nan 8.230 nan 0.000 0.453 343 E N 0.229 120.566 120.200 0.227 0.000 2.624 343 E HA 0.097 4.447 4.350 -0.000 0.000 0.210 343 E C -0.181 176.582 176.600 0.272 0.000 0.997 343 E CA -0.083 56.486 56.400 0.281 0.000 0.999 343 E CB 0.654 30.487 29.700 0.221 0.000 1.040 343 E HN 0.519 nan 8.360 nan 0.000 0.469 344 E N -0.511 119.822 120.200 0.221 0.000 2.375 344 E HA 0.272 4.622 4.350 -0.000 0.000 0.280 344 E C -0.713 175.926 176.600 0.066 0.000 0.972 344 E CA -0.944 55.512 56.400 0.094 0.000 0.782 344 E CB 1.040 30.787 29.700 0.079 0.000 1.229 344 E HN -0.007 nan 8.360 nan 0.000 0.439 345 S N 0.785 116.471 115.700 -0.024 0.000 2.579 345 S HA 0.048 4.518 4.470 -0.000 0.000 0.275 345 S C 1.631 176.238 174.600 0.011 0.000 1.345 345 S CA -0.230 57.956 58.200 -0.024 0.000 1.031 345 S CB 1.197 64.354 63.200 -0.073 0.000 0.892 345 S HN 1.034 nan 8.310 nan 0.000 0.529 346 V N 0.355 120.275 119.914 0.010 0.000 2.282 346 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 346 V C 2.442 178.544 176.094 0.013 0.000 1.057 346 V CA 1.979 64.289 62.300 0.016 0.000 1.032 346 V CB -1.399 30.424 31.823 -0.001 0.000 0.645 346 V HN 0.949 nan 8.190 nan 0.000 0.447 347 E N 0.643 120.847 120.200 0.006 0.000 2.085 347 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 347 E C 2.053 178.677 176.600 0.039 0.000 0.994 347 E CA 1.933 58.347 56.400 0.024 0.000 0.801 347 E CB -0.483 29.220 29.700 0.005 0.000 0.743 347 E HN 0.817 nan 8.360 nan 0.000 0.453 348 E N 0.480 120.692 120.200 0.020 0.000 2.007 348 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 348 E C 2.277 178.904 176.600 0.044 0.000 0.999 348 E CA 2.069 58.484 56.400 0.025 0.000 0.811 348 E CB -0.213 29.490 29.700 0.005 0.000 0.762 348 E HN 0.376 nan 8.360 nan 0.000 0.450 349 T N -0.155 114.425 114.554 0.044 0.000 2.759 349 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 349 T C 1.878 176.610 174.700 0.052 0.000 1.042 349 T CA 1.610 63.737 62.100 0.046 0.000 1.140 349 T CB -0.237 68.668 68.868 0.060 0.000 0.864 349 T HN 0.209 nan 8.240 nan 0.000 0.455 350 A N 0.995 123.855 122.820 0.066 0.000 1.902 350 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 350 A C 2.286 179.997 177.584 0.211 0.000 1.181 350 A CA 2.057 54.173 52.037 0.132 0.000 0.623 350 A CB -0.966 18.073 19.000 0.065 0.000 0.818 350 A HN 0.792 nan 8.150 nan 0.000 0.443 351 E N -0.130 120.168 120.200 0.163 0.000 2.058 351 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 351 E C 1.387 178.059 176.600 0.121 0.000 0.997 351 E CA 1.503 58.006 56.400 0.171 0.000 0.801 351 E CB -0.189 29.581 29.700 0.118 0.000 0.746 351 E HN 0.567 nan 8.360 nan 0.000 0.450 352 D N 0.503 120.941 120.400 0.063 0.000 2.104 352 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 352 D C 2.225 178.497 176.300 -0.047 0.000 0.994 352 D CA 1.081 55.086 54.000 0.009 0.000 0.830 352 D CB -0.278 40.516 40.800 -0.010 0.000 0.959 352 D HN 0.272 nan 8.370 nan 0.000 0.452 353 L N 0.592 121.777 121.223 -0.063 0.000 1.994 353 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 353 L C 2.693 179.457 176.870 -0.177 0.000 1.071 353 L CA 0.834 55.560 54.840 -0.189 0.000 0.745 353 L CB -0.380 41.521 42.059 -0.263 0.000 0.892 353 L HN 0.006 nan 8.230 nan 0.000 0.431 354 I N -0.229 120.314 120.570 -0.045 0.000 2.208 354 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 354 I C 2.579 178.719 176.117 0.038 0.000 1.097 354 I CA 1.555 62.865 61.300 0.017 0.000 1.363 354 I CB -0.805 37.359 38.000 0.274 0.000 1.051 354 I HN 0.317 nan 8.210 nan 0.000 0.413 355 G N 0.732 109.574 108.800 0.071 0.000 2.404 355 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.215 355 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.215 355 G C 1.605 176.485 174.900 -0.034 0.000 1.174 355 G CA 0.468 45.599 45.100 0.052 0.000 0.780 355 G HN 0.219 nan 8.290 nan 0.000 0.537 356 L N 0.311 121.484 121.223 -0.084 0.000 1.990 356 L HA -0.148 4.192 4.340 -0.000 0.000 0.213 356 L C 2.467 179.367 176.870 0.050 0.000 1.072 356 L CA 2.635 57.366 54.840 -0.182 0.000 0.755 356 L CB -1.078 40.726 42.059 -0.426 0.000 0.889 356 L HN 0.492 nan 8.230 nan 0.000 0.432 357 H N -1.017 117.969 119.070 -0.141 0.000 2.431 357 H HA -0.185 4.371 4.556 -0.000 0.000 0.297 357 H C 0.811 176.043 175.328 -0.159 0.000 1.115 357 H CA 1.745 57.729 56.048 -0.106 0.000 1.277 357 H CB 0.251 29.854 29.762 -0.265 0.000 1.372 357 H HN 0.477 nan 8.280 nan 0.000 0.516 358 N N 0.031 118.545 118.700 -0.310 0.000 2.214 358 N HA 0.049 4.789 4.740 -0.000 0.000 0.214 358 N C -0.469 174.876 175.510 -0.275 0.000 1.132 358 N CA -0.174 52.528 53.050 -0.580 0.000 0.856 358 N CB 0.540 38.202 38.487 -1.374 0.000 1.020 358 N HN 0.144 nan 8.380 nan 0.000 0.509 359 R N -0.735 119.770 120.500 0.009 0.000 3.423 359 R HA -0.110 4.230 4.340 -0.000 0.000 0.271 359 R C -1.096 175.238 176.300 0.055 0.000 1.093 359 R CA 0.452 56.619 56.100 0.112 0.000 0.730 359 R CB -3.042 27.233 30.300 -0.042 0.000 1.190 359 R HN 0.149 nan 8.270 nan 0.000 0.437 360 V N -2.596 117.348 119.914 0.050 0.000 2.971 360 V HA 0.516 4.636 4.120 -0.000 0.000 0.309 360 V C 0.620 176.766 176.094 0.087 0.000 1.130 360 V CA -1.270 61.077 62.300 0.078 0.000 0.964 360 V CB 2.791 34.691 31.823 0.128 0.000 1.029 360 V HN 0.090 nan 8.190 nan 0.000 0.427 361 R N 2.190 122.744 120.500 0.090 0.000 3.235 361 R HA 0.255 4.595 4.340 -0.000 0.000 0.232 361 R C 0.742 177.104 176.300 0.102 0.000 1.475 361 R CA -0.502 55.653 56.100 0.092 0.000 1.405 361 R CB 0.431 30.789 30.300 0.097 0.000 1.266 361 R HN 0.715 nan 8.270 nan 0.000 0.650 362 L N 1.912 123.209 121.223 0.123 0.000 2.051 362 L HA -0.239 4.101 4.340 -0.000 0.000 0.214 362 L C 2.415 179.344 176.870 0.098 0.000 1.076 362 L CA 1.960 56.884 54.840 0.141 0.000 0.758 362 L CB -0.473 41.698 42.059 0.185 0.000 0.890 362 L HN 0.406 nan 8.230 nan 0.000 0.433 363 R N -1.185 119.364 120.500 0.081 0.000 2.092 363 R HA -0.150 4.190 4.340 -0.000 0.000 0.231 363 R C 1.539 177.870 176.300 0.052 0.000 1.119 363 R CA 1.019 57.155 56.100 0.059 0.000 0.970 363 R CB 0.021 30.351 30.300 0.050 0.000 0.864 363 R HN 0.321 nan 8.270 nan 0.000 0.440 364 Q N -0.275 119.561 119.800 0.061 0.000 2.329 364 Q HA 0.137 4.477 4.340 -0.000 0.000 0.208 364 Q C -0.747 175.283 176.000 0.050 0.000 0.934 364 Q CA 0.221 56.056 55.803 0.054 0.000 0.951 364 Q CB 0.926 29.702 28.738 0.064 0.000 1.017 364 Q HN -0.007 nan 8.270 nan 0.000 0.490 365 S N -0.597 115.134 115.700 0.051 0.000 2.775 365 S HA 0.227 4.697 4.470 -0.000 0.000 0.277 365 S C -0.556 174.064 174.600 0.035 0.000 1.156 365 S CA -0.657 57.571 58.200 0.046 0.000 1.081 365 S CB 0.598 63.834 63.200 0.061 0.000 1.054 365 S HN 0.059 nan 8.310 nan 0.000 0.482 366 D N 1.815 122.228 120.400 0.021 0.000 2.317 366 D HA -0.019 4.621 4.640 -0.000 0.000 0.211 366 D C 2.072 178.375 176.300 0.004 0.000 0.966 366 D CA 1.255 55.260 54.000 0.008 0.000 0.876 366 D CB 0.295 41.096 40.800 0.002 0.000 0.927 366 D HN 0.577 nan 8.370 nan 0.000 0.519 367 S N -0.067 115.639 115.700 0.011 0.000 2.348 367 S HA -0.059 4.411 4.470 -0.000 0.000 0.219 367 S C 2.023 176.628 174.600 0.008 0.000 1.033 367 S CA 0.261 58.465 58.200 0.007 0.000 0.974 367 S CB -0.625 62.583 63.200 0.013 0.000 0.868 367 S HN 0.214 nan 8.310 nan 0.000 0.459 368 L N 1.224 122.463 121.223 0.027 0.000 2.046 368 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 368 L C 2.746 179.626 176.870 0.017 0.000 1.077 368 L CA 1.639 56.502 54.840 0.038 0.000 0.747 368 L CB -0.391 41.720 42.059 0.086 0.000 0.896 368 L HN 0.399 nan 8.230 nan 0.000 0.432 369 K N -0.674 119.738 120.400 0.020 0.000 2.009 369 K HA -0.256 4.064 4.320 -0.000 0.000 0.210 369 K C 2.189 178.761 176.600 -0.046 0.000 1.049 369 K CA 1.461 57.746 56.287 -0.004 0.000 0.929 369 K CB -0.297 32.200 32.500 -0.005 0.000 0.714 369 K HN 0.221 nan 8.250 nan 0.000 0.440 370 R N 1.361 121.836 120.500 -0.040 0.000 2.094 370 R HA -0.193 4.147 4.340 -0.000 0.000 0.239 370 R C 1.992 178.257 176.300 -0.059 0.000 1.137 370 R CA 1.668 57.737 56.100 -0.052 0.000 0.943 370 R CB -0.094 30.185 30.300 -0.036 0.000 0.850 370 R HN 0.241 nan 8.270 nan 0.000 0.433 371 E N 0.874 121.045 120.200 -0.049 0.000 2.019 371 E HA -0.264 4.086 4.350 -0.000 0.000 0.208 371 E C 2.064 178.604 176.600 -0.101 0.000 1.030 371 E CA 2.055 58.419 56.400 -0.060 0.000 0.856 371 E CB -0.650 29.023 29.700 -0.045 0.000 0.781 371 E HN 0.602 nan 8.360 nan 0.000 0.471 372 I N -1.030 119.450 120.570 -0.149 0.000 2.300 372 I HA -0.258 3.912 4.170 -0.000 0.000 0.252 372 I C 2.374 178.409 176.117 -0.136 0.000 1.119 372 I CA 1.493 62.645 61.300 -0.248 0.000 1.384 372 I CB -0.361 37.389 38.000 -0.416 0.000 1.062 372 I HN 0.029 nan 8.210 nan 0.000 0.426 373 I N 1.039 121.546 120.570 -0.106 0.000 2.406 373 I HA -0.159 4.011 4.170 -0.000 0.000 0.249 373 I C 2.556 178.630 176.117 -0.071 0.000 1.122 373 I CA 1.323 62.562 61.300 -0.101 0.000 1.431 373 I CB -0.220 37.681 38.000 -0.166 0.000 1.087 373 I HN 0.320 nan 8.210 nan 0.000 0.424 374 E N 0.994 121.152 120.200 -0.070 0.000 2.051 374 E HA -0.146 4.204 4.350 -0.000 0.000 0.189 374 E C 1.540 178.111 176.600 -0.048 0.000 0.979 374 E CA 1.070 57.438 56.400 -0.054 0.000 0.803 374 E CB -0.263 29.409 29.700 -0.048 0.000 0.761 374 E HN 0.555 nan 8.360 nan 0.000 0.451 375 N N 0.463 119.126 118.700 -0.061 0.000 2.571 375 N HA -0.079 4.661 4.740 -0.000 0.000 0.189 375 N C 1.242 176.715 175.510 -0.062 0.000 1.154 375 N CA 1.056 54.071 53.050 -0.058 0.000 0.907 375 N CB 0.647 39.093 38.487 -0.068 0.000 0.977 375 N HN 0.260 nan 8.380 nan 0.000 0.449 376 G N 1.269 110.034 108.800 -0.058 0.000 2.205 376 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.261 376 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.261 376 G C 0.937 175.791 174.900 -0.077 0.000 0.980 376 G CA 0.573 45.650 45.100 -0.039 0.000 0.632 376 G HN 0.447 nan 8.290 nan 0.000 0.533 377 K N -0.698 119.587 120.400 -0.191 0.000 2.152 377 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 377 K C 2.049 178.367 176.600 -0.470 0.000 1.048 377 K CA 1.489 57.531 56.287 -0.409 0.000 0.933 377 K CB -0.268 31.810 32.500 -0.703 0.000 0.721 377 K HN 0.490 nan 8.250 nan 0.000 0.447 378 F N 2.877 122.594 119.950 -0.389 0.000 2.043 378 F HA -0.327 4.200 4.527 -0.000 0.000 0.297 378 F C 1.703 177.532 175.800 0.047 0.000 1.118 378 F CA 1.838 59.738 58.000 -0.167 0.000 1.202 378 F CB -0.363 38.580 39.000 -0.095 0.000 0.965 378 F HN 0.056 nan 8.300 nan 0.000 0.482 379 D N -0.057 120.223 120.400 -0.200 0.000 2.123 379 D HA -0.245 4.395 4.640 -0.000 0.000 0.196 379 D C 2.212 178.485 176.300 -0.045 0.000 0.992 379 D CA 1.641 55.502 54.000 -0.232 0.000 0.833 379 D CB -0.495 40.281 40.800 -0.040 0.000 0.954 379 D HN 0.534 nan 8.370 nan 0.000 0.455 380 Q N -0.397 119.406 119.800 0.004 0.000 1.975 380 Q HA -0.184 4.156 4.340 -0.000 0.000 0.205 380 Q C 2.239 178.386 176.000 0.246 0.000 0.990 380 Q CA 1.468 57.338 55.803 0.112 0.000 0.845 380 Q CB -0.063 28.741 28.738 0.110 0.000 0.913 380 Q HN 0.314 nan 8.270 nan 0.000 0.420 381 W N -0.155 121.132 121.300 -0.022 0.000 2.338 381 W HA -0.218 4.442 4.660 -0.000 0.000 0.304 381 W C 2.089 178.574 176.519 -0.057 0.000 1.212 381 W CA 0.728 58.059 57.345 -0.022 0.000 1.264 381 W CB -1.323 28.145 29.460 0.015 0.000 1.142 381 W HN 0.259 nan 8.180 nan 0.000 0.512 382 F N 1.661 121.583 119.950 -0.047 0.000 2.095 382 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 382 F C 2.042 177.850 175.800 0.012 0.000 1.104 382 F CA 2.375 60.312 58.000 -0.106 0.000 1.232 382 F CB -0.352 38.355 39.000 -0.487 0.000 0.987 382 F HN -0.241 nan 8.300 nan 0.000 0.475 383 D N -0.096 120.417 120.400 0.188 0.000 2.120 383 D HA -0.148 4.492 4.640 -0.000 0.000 0.202 383 D C 2.139 178.442 176.300 0.005 0.000 0.972 383 D CA 0.941 55.005 54.000 0.106 0.000 0.837 383 D CB -0.510 40.384 40.800 0.157 0.000 0.989 383 D HN 0.290 nan 8.370 nan 0.000 0.469 384 E N 0.462 120.689 120.200 0.046 0.000 2.284 384 E HA -0.170 4.180 4.350 -0.000 0.000 0.200 384 E C 1.907 178.515 176.600 0.014 0.000 1.008 384 E CA 0.472 56.903 56.400 0.051 0.000 0.829 384 E CB 0.033 29.782 29.700 0.082 0.000 0.744 384 E HN 0.247 nan 8.360 nan 0.000 0.491 385 L N -1.634 119.475 121.223 -0.191 0.000 2.488 385 L HA 0.102 4.442 4.340 -0.000 0.000 0.186 385 L C 1.399 177.937 176.870 -0.554 0.000 1.124 385 L CA 0.908 55.416 54.840 -0.553 0.000 0.838 385 L CB -0.402 41.067 42.059 -0.983 0.000 1.107 385 L HN -0.136 nan 8.230 nan 0.000 0.494 386 F N 0.670 120.405 119.950 -0.358 0.000 2.725 386 F HA 0.294 4.821 4.527 -0.000 0.000 0.303 386 F C 2.078 177.751 175.800 -0.212 0.000 1.167 386 F CA 0.303 58.094 58.000 -0.348 0.000 1.403 386 F CB -1.332 37.218 39.000 -0.750 0.000 1.077 386 F HN 0.157 nan 8.300 nan 0.000 0.537 387 G N 0.866 109.648 108.800 -0.030 0.000 2.453 387 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.215 387 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.215 387 G C 1.400 176.326 174.900 0.043 0.000 1.201 387 G CA 0.602 45.717 45.100 0.025 0.000 0.784 387 G HN 0.308 nan 8.290 nan 0.000 0.545 388 N N 0.728 119.447 118.700 0.032 0.000 2.635 388 N HA 0.075 4.815 4.740 -0.000 0.000 0.191 388 N C 0.411 175.946 175.510 0.042 0.000 1.155 388 N CA 0.838 53.907 53.050 0.031 0.000 0.927 388 N CB -0.079 38.415 38.487 0.012 0.000 0.976 388 N HN 0.392 nan 8.380 nan 0.000 0.448 389 D N -1.407 119.030 120.400 0.061 0.000 2.689 389 D HA -0.169 4.471 4.640 -0.000 0.000 0.237 389 D C 0.525 176.859 176.300 0.055 0.000 1.148 389 D CA 1.301 55.337 54.000 0.059 0.000 0.656 389 D CB -1.096 39.763 40.800 0.098 0.000 1.050 389 D HN 0.468 nan 8.370 nan 0.000 0.426 390 T N -3.257 111.284 114.554 -0.022 0.000 3.037 390 T HA 0.230 4.580 4.350 -0.000 0.000 0.251 390 T C 0.743 175.221 174.700 -0.370 0.000 1.079 390 T CA -0.115 61.879 62.100 -0.175 0.000 1.067 390 T CB 0.008 68.659 68.868 -0.362 0.000 0.948 390 T HN 0.184 nan 8.240 nan 0.000 0.496 391 F N 2.269 122.119 119.950 -0.167 0.000 2.443 391 F HA 0.591 5.118 4.527 -0.000 0.000 0.335 391 F C 0.666 176.096 175.800 -0.618 0.000 1.104 391 F CA -0.963 56.939 58.000 -0.163 0.000 1.013 391 F CB 1.108 40.136 39.000 0.046 0.000 1.136 391 F HN 0.131 nan 8.300 nan 0.000 0.470 392 H N 3.386 122.581 119.070 0.208 0.000 2.996 392 H HA 0.637 5.193 4.556 -0.000 0.000 0.368 392 H C -1.453 173.967 175.328 0.152 0.000 1.185 392 H CA -0.849 55.279 56.048 0.133 0.000 1.160 392 H CB 2.244 32.053 29.762 0.078 0.000 1.820 392 H HN 0.384 nan 8.280 nan 0.000 0.547 393 L N 1.139 122.498 121.223 0.227 0.000 2.350 393 L HA 0.297 4.637 4.340 -0.000 0.000 0.260 393 L C -0.382 176.630 176.870 0.238 0.000 1.015 393 L CA -1.018 53.950 54.840 0.212 0.000 0.821 393 L CB 0.918 43.061 42.059 0.139 0.000 1.370 393 L HN 0.468 nan 8.230 nan 0.000 0.416 394 Y N 0.379 120.753 120.300 0.124 0.000 2.299 394 Y HA 0.547 5.097 4.550 -0.000 0.000 0.335 394 Y C -0.624 175.333 175.900 0.096 0.000 1.287 394 Y CA -0.288 57.878 58.100 0.110 0.000 1.424 394 Y CB 1.063 39.584 38.460 0.101 0.000 1.326 394 Y HN 0.690 nan 8.280 nan 0.000 0.567 395 D N 1.621 121.599 120.400 -0.702 0.000 2.890 395 D HA 0.407 5.047 4.640 -0.000 0.000 0.233 395 D C -0.786 175.167 176.300 -0.579 0.000 1.306 395 D CA 0.124 53.854 54.000 -0.450 0.000 0.929 395 D CB 1.836 42.520 40.800 -0.194 0.000 1.512 395 D HN 0.605 nan 8.370 nan 0.000 0.568 396 S N 2.660 118.182 115.700 -0.296 0.000 7.218 396 S HA 0.102 4.572 4.470 -0.000 0.000 0.058 396 S C -0.335 174.346 174.600 0.134 0.000 1.508 396 S CA 0.629 58.753 58.200 -0.127 0.000 0.976 396 S CB -0.965 62.112 63.200 -0.205 0.000 1.104 396 S HN 0.824 nan 8.310 nan 0.000 0.545 397 F N 0.281 120.217 119.950 -0.024 0.000 1.817 397 F HA -0.040 4.487 4.527 -0.000 0.000 0.444 397 F C -0.224 175.591 175.800 0.025 0.000 0.523 397 F CA 1.286 59.297 58.000 0.019 0.000 2.158 397 F CB -1.378 37.623 39.000 0.001 0.000 2.957 397 F HN 0.635 nan 8.300 nan 0.000 0.235 398 A N 2.656 125.484 122.820 0.013 0.000 2.527 398 A HA 0.467 4.787 4.320 -0.000 0.000 0.313 398 A C 0.444 178.009 177.584 -0.031 0.000 1.410 398 A CA 0.215 52.227 52.037 -0.042 0.000 1.060 398 A CB -0.362 18.647 19.000 0.014 0.000 1.137 398 A HN 0.366 nan 8.150 nan 0.000 0.542 399 E N 0.979 121.115 120.200 -0.107 0.000 3.254 399 E HA -0.101 4.249 4.350 -0.000 0.000 0.321 399 E C 0.412 177.017 176.600 0.008 0.000 0.718 399 E CA 0.918 57.276 56.400 -0.070 0.000 1.140 399 E CB -0.100 29.547 29.700 -0.089 0.000 0.764 399 E HN 0.726 nan 8.360 nan 0.000 0.501 400 A N 4.078 126.917 122.820 0.032 0.000 2.301 400 A HA 0.207 4.527 4.320 -0.000 0.000 0.312 400 A C 0.248 177.822 177.584 -0.017 0.000 1.182 400 A CA -0.659 51.404 52.037 0.043 0.000 0.826 400 A CB 1.117 20.131 19.000 0.024 0.000 1.134 400 A HN 0.581 nan 8.150 nan 0.000 0.501 401 E N 1.707 121.899 120.200 -0.013 0.000 2.349 401 E HA 0.172 4.522 4.350 -0.000 0.000 0.265 401 E C 0.672 177.248 176.600 -0.040 0.000 1.064 401 E CA 0.052 56.438 56.400 -0.024 0.000 0.886 401 E CB 0.951 30.642 29.700 -0.014 0.000 1.036 401 E HN 0.680 nan 8.360 nan 0.000 0.413 402 T N 3.597 118.130 114.554 -0.034 0.000 2.505 402 T HA -0.235 4.115 4.350 -0.000 0.000 0.259 402 T C 1.062 175.733 174.700 -0.049 0.000 1.158 402 T CA 2.182 64.260 62.100 -0.036 0.000 1.190 402 T CB -0.431 68.426 68.868 -0.019 0.000 0.864 402 T HN 0.527 nan 8.240 nan 0.000 0.413 403 D N -0.106 120.271 120.400 -0.040 0.000 2.133 403 D HA -0.077 4.563 4.640 -0.000 0.000 0.195 403 D C 2.310 178.575 176.300 -0.059 0.000 0.997 403 D CA 0.980 54.951 54.000 -0.048 0.000 0.840 403 D CB -0.182 40.597 40.800 -0.034 0.000 0.947 403 D HN 0.116 nan 8.370 nan 0.000 0.452 404 R N 0.179 120.652 120.500 -0.045 0.000 2.122 404 R HA -0.167 4.173 4.340 -0.000 0.000 0.236 404 R C 2.125 178.386 176.300 -0.065 0.000 1.129 404 R CA 1.235 57.315 56.100 -0.034 0.000 0.925 404 R CB -0.981 29.312 30.300 -0.012 0.000 0.850 404 R HN 0.235 nan 8.270 nan 0.000 0.431 405 L N 0.145 121.300 121.223 -0.113 0.000 1.989 405 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 405 L C 2.032 178.796 176.870 -0.177 0.000 1.071 405 L CA 1.757 56.470 54.840 -0.212 0.000 0.749 405 L CB -0.772 41.149 42.059 -0.229 0.000 0.890 405 L HN 0.305 nan 8.230 nan 0.000 0.431 406 L N -0.021 121.111 121.223 -0.152 0.000 2.013 406 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 406 L C 2.697 179.405 176.870 -0.269 0.000 1.073 406 L CA 2.104 56.813 54.840 -0.217 0.000 0.753 406 L CB -1.145 40.806 42.059 -0.181 0.000 0.890 406 L HN 0.415 nan 8.230 nan 0.000 0.432 407 A N -0.539 122.182 122.820 -0.166 0.000 1.873 407 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 407 A C 2.308 179.850 177.584 -0.070 0.000 1.193 407 A CA 2.150 54.114 52.037 -0.121 0.000 0.629 407 A CB -0.533 18.428 19.000 -0.065 0.000 0.826 407 A HN 0.410 nan 8.150 nan 0.000 0.447 408 K N -0.360 120.020 120.400 -0.032 0.000 2.074 408 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 408 K C 1.899 178.536 176.600 0.063 0.000 1.048 408 K CA 1.616 57.946 56.287 0.071 0.000 0.926 408 K CB -0.531 32.011 32.500 0.071 0.000 0.713 408 K HN 0.538 nan 8.250 nan 0.000 0.444 409 L N 0.398 121.578 121.223 -0.071 0.000 2.093 409 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 409 L C 2.658 179.461 176.870 -0.111 0.000 1.085 409 L CA 0.942 55.751 54.840 -0.051 0.000 0.755 409 L CB -0.707 41.311 42.059 -0.068 0.000 0.904 409 L HN 0.180 nan 8.230 nan 0.000 0.435 410 A N -0.366 122.244 122.820 -0.351 0.000 1.933 410 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 410 A C 2.222 179.804 177.584 -0.003 0.000 1.175 410 A CA 1.503 53.347 52.037 -0.321 0.000 0.628 410 A CB -0.787 17.997 19.000 -0.360 0.000 0.814 410 A HN 0.495 nan 8.150 nan 0.000 0.444 411 Y N 0.263 120.522 120.300 -0.069 0.000 2.242 411 Y HA -0.129 4.421 4.550 -0.000 0.000 0.291 411 Y C 2.203 178.101 175.900 -0.003 0.000 1.137 411 Y CA 1.794 59.881 58.100 -0.023 0.000 1.181 411 Y CB -0.397 38.055 38.460 -0.014 0.000 0.989 411 Y HN 0.271 nan 8.280 nan 0.000 0.527 412 M N -0.360 119.130 119.600 -0.183 0.000 2.117 412 M HA -0.181 4.299 4.480 -0.000 0.000 0.262 412 M C 2.275 178.455 176.300 -0.199 0.000 1.065 412 M CA 2.012 57.155 55.300 -0.261 0.000 1.114 412 M CB -0.346 32.240 32.600 -0.023 0.000 1.361 412 M HN 0.145 nan 8.290 nan 0.000 0.408 413 R N 0.453 120.936 120.500 -0.028 0.000 2.057 413 R HA 0.012 4.352 4.340 -0.000 0.000 0.229 413 R C 1.960 178.242 176.300 -0.031 0.000 1.136 413 R CA 2.221 58.338 56.100 0.029 0.000 0.952 413 R CB -0.690 29.751 30.300 0.236 0.000 0.848 413 R HN 0.166 nan 8.270 nan 0.000 0.430 414 S N -0.634 115.057 115.700 -0.016 0.000 2.387 414 S HA 0.148 4.618 4.470 -0.000 0.000 0.221 414 S C 1.800 176.350 174.600 -0.083 0.000 1.041 414 S CA 0.730 58.920 58.200 -0.017 0.000 0.959 414 S CB -0.414 62.812 63.200 0.043 0.000 0.843 414 S HN 0.605 nan 8.310 nan 0.000 0.488 415 G N 1.937 110.630 108.800 -0.178 0.000 2.434 415 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.214 415 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.214 415 G C 1.157 175.824 174.900 -0.390 0.000 1.202 415 G CA 0.597 45.534 45.100 -0.271 0.000 0.788 415 G HN 0.436 nan 8.290 nan 0.000 0.539 416 L N 0.431 121.287 121.223 -0.612 0.000 2.529 416 L HA 0.307 4.647 4.340 -0.000 0.000 0.223 416 L C 1.699 178.372 176.870 -0.328 0.000 1.113 416 L CA 0.316 54.861 54.840 -0.491 0.000 0.861 416 L CB -0.241 41.394 42.059 -0.707 0.000 1.012 416 L HN 0.370 nan 8.230 nan 0.000 0.461 417 G N 0.765 109.418 108.800 -0.244 0.000 2.324 417 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.292 417 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.292 417 G C 0.090 174.910 174.900 -0.133 0.000 1.079 417 G CA -0.138 44.872 45.100 -0.150 0.000 1.026 417 G HN 0.314 nan 8.290 nan 0.000 0.506 418 C N 0.169 119.393 119.300 -0.126 0.000 2.604 418 C HA 0.397 4.857 4.460 -0.000 0.000 0.396 418 C C 1.640 176.584 174.990 -0.076 0.000 1.282 418 C CA -0.171 58.797 59.018 -0.085 0.000 2.292 418 C CB 0.901 28.616 27.740 -0.042 0.000 2.633 418 C HN 0.638 nan 8.230 nan 0.000 0.620 419 D N 0.323 120.669 120.400 -0.089 0.000 2.262 419 D HA 0.072 4.712 4.640 -0.000 0.000 0.212 419 D C 0.299 176.516 176.300 -0.138 0.000 0.964 419 D CA 1.138 55.062 54.000 -0.126 0.000 0.875 419 D CB 0.309 41.015 40.800 -0.158 0.000 0.996 419 D HN 0.333 nan 8.370 nan 0.000 0.497 420 V N 1.609 121.474 119.914 -0.081 0.000 2.864 420 V HA 0.418 4.538 4.120 -0.000 0.000 0.314 420 V C -0.354 175.777 176.094 0.062 0.000 1.073 420 V CA -0.761 61.524 62.300 -0.025 0.000 0.956 420 V CB 3.087 34.959 31.823 0.081 0.000 1.023 420 V HN -0.055 nan 8.190 nan 0.000 0.435 421 I N 4.245 124.875 120.570 0.100 0.000 2.548 421 I HA 0.417 4.587 4.170 -0.000 0.000 0.287 421 I C -1.044 175.173 176.117 0.167 0.000 1.103 421 I CA -0.283 61.100 61.300 0.139 0.000 1.049 421 I CB 2.061 40.154 38.000 0.155 0.000 1.232 421 I HN 0.389 nan 8.210 nan 0.000 0.429 422 I N 6.850 127.528 120.570 0.180 0.000 2.330 422 I HA 0.282 4.452 4.170 -0.000 0.000 0.289 422 I C -0.341 175.869 176.117 0.154 0.000 1.001 422 I CA -0.746 60.659 61.300 0.176 0.000 1.193 422 I CB 1.758 39.863 38.000 0.175 0.000 1.345 422 I HN 0.287 nan 8.210 nan 0.000 0.461 423 L N 7.061 128.369 121.223 0.141 0.000 2.313 423 L HA 0.429 4.769 4.340 -0.000 0.000 0.273 423 L C -0.344 176.605 176.870 0.132 0.000 1.028 423 L CA -0.263 54.650 54.840 0.123 0.000 0.871 423 L CB 0.721 42.843 42.059 0.105 0.000 1.242 423 L HN 0.386 nan 8.230 nan 0.000 0.434 424 D N 4.779 125.266 120.400 0.145 0.000 2.338 424 D HA 0.219 4.859 4.640 -0.000 0.000 0.255 424 D C -0.444 176.004 176.300 0.247 0.000 1.237 424 D CA 0.904 55.002 54.000 0.162 0.000 0.883 424 D CB 0.036 40.930 40.800 0.156 0.000 1.087 424 D HN 0.568 nan 8.370 nan 0.000 0.485 425 H N 3.247 122.365 119.070 0.081 0.000 3.955 425 H HA -0.177 4.379 4.556 -0.000 0.000 0.349 425 H C -0.866 174.522 175.328 0.099 0.000 0.936 425 H CA -0.001 56.115 56.048 0.113 0.000 1.049 425 H CB -0.953 28.904 29.762 0.158 0.000 1.363 425 H HN 0.608 nan 8.280 nan 0.000 0.358 426 I N 4.161 124.932 120.570 0.334 0.000 2.889 426 I HA 0.186 4.356 4.170 -0.000 0.000 0.315 426 I C 0.058 176.323 176.117 0.246 0.000 1.207 426 I CA 0.432 61.866 61.300 0.223 0.000 1.202 426 I CB -0.178 37.899 38.000 0.129 0.000 1.693 426 I HN 0.399 nan 8.210 nan 0.000 0.538 427 S N 2.265 118.179 115.700 0.357 0.000 2.648 427 S HA 0.380 4.850 4.470 -0.000 0.000 0.270 427 S C 0.662 175.299 174.600 0.061 0.000 1.080 427 S CA -0.237 58.103 58.200 0.233 0.000 1.159 427 S CB 0.464 63.900 63.200 0.394 0.000 1.091 427 S HN 0.354 nan 8.310 nan 0.000 0.605 428 I N 3.921 124.461 120.570 -0.049 0.000 2.270 428 I HA 0.070 4.240 4.170 -0.000 0.000 0.300 428 I C 1.454 177.539 176.117 -0.053 0.000 1.186 428 I CA -0.323 60.891 61.300 -0.143 0.000 1.431 428 I CB 0.218 38.076 38.000 -0.235 0.000 1.485 428 I HN 0.103 nan 8.210 nan 0.000 0.650 429 V N 3.744 123.639 119.914 -0.031 0.000 2.278 429 V HA 0.033 4.153 4.120 -0.000 0.000 0.238 429 V C 1.125 177.201 176.094 -0.030 0.000 1.039 429 V CA 0.264 62.554 62.300 -0.017 0.000 1.017 429 V CB -0.441 31.381 31.823 -0.003 0.000 0.657 429 V HN 0.422 nan 8.190 nan 0.000 0.462 430 V N 0.987 120.880 119.914 -0.034 0.000 5.998 430 V HA -0.073 4.047 4.120 -0.000 0.000 0.253 430 V C -0.067 176.012 176.094 -0.024 0.000 0.630 430 V CA 1.011 63.291 62.300 -0.034 0.000 0.750 430 V CB -2.489 29.308 31.823 -0.043 0.000 0.744 430 V HN 1.368 nan 8.190 nan 0.000 0.481 431 S N 1.651 117.340 115.700 -0.018 0.000 2.552 431 S HA 0.787 5.257 4.470 -0.000 0.000 0.272 431 S C 0.349 174.943 174.600 -0.010 0.000 1.150 431 S CA 0.165 58.357 58.200 -0.014 0.000 0.849 431 S CB 2.062 65.255 63.200 -0.013 0.000 1.113 431 S HN 2.374 nan 8.310 nan 0.000 0.458 432 A N 2.660 125.475 122.820 -0.009 0.000 1.928 432 A HA 0.000 4.320 4.320 -0.000 0.000 0.252 432 A C 0.612 178.192 177.584 -0.006 0.000 1.250 432 A CA 1.089 53.122 52.037 -0.007 0.000 0.764 432 A CB -2.300 16.697 19.000 -0.005 0.000 1.129 432 A HN 1.922 nan 8.150 nan 0.000 0.318 433 S N 0.169 115.864 115.700 -0.008 0.000 2.531 433 S HA 0.607 5.077 4.470 -0.000 0.000 0.279 433 S C 1.261 175.857 174.600 -0.006 0.000 1.305 433 S CA 0.233 58.429 58.200 -0.008 0.000 1.058 433 S CB 1.590 64.784 63.200 -0.010 0.000 0.899 433 S HN 2.233 nan 8.310 nan 0.000 0.493 434 G N 1.902 110.699 108.800 -0.005 0.000 2.902 434 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.215 434 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.215 434 G C -0.606 174.293 174.900 -0.002 0.000 0.976 434 G CA -0.672 44.426 45.100 -0.004 0.000 0.794 434 G HN 0.668 nan 8.290 nan 0.000 0.557 435 E N 2.238 122.437 120.200 -0.002 0.000 2.114 435 E HA 0.523 4.873 4.350 -0.000 0.000 0.266 435 E C 0.767 177.368 176.600 0.000 0.000 0.896 435 E CA 0.053 56.453 56.400 -0.000 0.000 0.750 435 E CB 1.659 31.359 29.700 0.000 0.000 1.121 435 E HN 0.470 nan 8.360 nan 0.000 0.413 436 S N 3.213 118.913 115.700 0.001 0.000 2.594 436 S HA -0.174 4.296 4.470 -0.000 0.000 0.259 436 S C 0.123 174.724 174.600 0.002 0.000 1.399 436 S CA -0.280 57.920 58.200 0.001 0.000 0.985 436 S CB 0.170 63.371 63.200 0.001 0.000 0.870 436 S HN 0.574 nan 8.310 nan 0.000 0.542 437 D N 1.341 121.743 120.400 0.003 0.000 6.201 437 D HA -0.134 4.506 4.640 -0.000 0.000 0.184 437 D C 0.660 176.964 176.300 0.006 0.000 1.039 437 D CA 1.178 55.181 54.000 0.005 0.000 0.988 437 D CB -0.472 40.332 40.800 0.006 0.000 1.295 437 D HN 0.726 nan 8.370 nan 0.000 0.734 438 E N 1.891 122.095 120.200 0.006 0.000 2.533 438 E HA -0.182 4.168 4.350 -0.000 0.000 0.203 438 E C 1.526 178.134 176.600 0.014 0.000 1.101 438 E CA 0.237 56.642 56.400 0.009 0.000 0.894 438 E CB 0.095 29.800 29.700 0.008 0.000 0.843 438 E HN 0.432 nan 8.360 nan 0.000 0.552 439 R N 0.773 121.281 120.500 0.014 0.000 2.152 439 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 439 R C 2.189 178.499 176.300 0.017 0.000 1.117 439 R CA 0.755 56.865 56.100 0.016 0.000 0.981 439 R CB -0.017 30.291 30.300 0.014 0.000 0.870 439 R HN -0.069 nan 8.270 nan 0.000 0.451 440 K N 0.439 120.847 120.400 0.014 0.000 2.166 440 K HA 0.041 4.361 4.320 -0.000 0.000 0.201 440 K C 1.934 178.543 176.600 0.015 0.000 1.052 440 K CA 0.809 57.104 56.287 0.014 0.000 0.969 440 K CB 0.155 32.661 32.500 0.010 0.000 0.761 440 K HN 0.018 nan 8.250 nan 0.000 0.459 441 M N 0.861 120.469 119.600 0.014 0.000 2.082 441 M HA -0.211 4.269 4.480 -0.000 0.000 0.258 441 M C 2.340 178.653 176.300 0.022 0.000 1.071 441 M CA 1.337 56.646 55.300 0.015 0.000 1.103 441 M CB -1.362 31.246 32.600 0.012 0.000 1.307 441 M HN 0.071 nan 8.290 nan 0.000 0.409 442 I N 1.297 121.883 120.570 0.028 0.000 2.248 442 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 442 I C 1.762 177.899 176.117 0.034 0.000 1.107 442 I CA 1.879 63.201 61.300 0.037 0.000 1.373 442 I CB -0.523 37.501 38.000 0.041 0.000 1.055 442 I HN 0.260 nan 8.210 nan 0.000 0.418 443 D N -0.207 120.209 120.400 0.028 0.000 2.123 443 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 443 D C 1.946 178.262 176.300 0.026 0.000 0.976 443 D CA 0.905 54.920 54.000 0.026 0.000 0.831 443 D CB -0.631 40.182 40.800 0.021 0.000 0.974 443 D HN 0.388 nan 8.370 nan 0.000 0.469 444 N N 0.940 119.653 118.700 0.023 0.000 2.058 444 N HA -0.121 4.619 4.740 -0.000 0.000 0.191 444 N C 1.985 177.511 175.510 0.027 0.000 1.037 444 N CA 0.489 53.553 53.050 0.022 0.000 0.848 444 N CB -0.322 38.175 38.487 0.016 0.000 1.021 444 N HN 0.080 nan 8.380 nan 0.000 0.422 445 L N 1.174 122.414 121.223 0.028 0.000 2.013 445 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 445 L C 2.343 179.242 176.870 0.047 0.000 1.073 445 L CA 1.623 56.483 54.840 0.033 0.000 0.753 445 L CB -0.722 41.356 42.059 0.032 0.000 0.890 445 L HN 0.188 nan 8.230 nan 0.000 0.432 446 M N -0.558 119.070 119.600 0.047 0.000 2.149 446 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 446 M C 2.315 178.647 176.300 0.054 0.000 1.064 446 M CA 2.274 57.605 55.300 0.052 0.000 1.102 446 M CB -1.368 31.259 32.600 0.044 0.000 1.369 446 M HN 0.690 nan 8.290 nan 0.000 0.408 447 T N -2.449 112.132 114.554 0.046 0.000 2.777 447 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 447 T C 1.929 176.665 174.700 0.060 0.000 1.040 447 T CA 1.149 63.277 62.100 0.046 0.000 1.141 447 T CB -0.254 68.635 68.868 0.035 0.000 0.868 447 T HN 0.311 nan 8.240 nan 0.000 0.444 448 K N 0.545 120.982 120.400 0.062 0.000 2.097 448 K HA 0.146 4.466 4.320 -0.000 0.000 0.206 448 K C 2.281 178.962 176.600 0.135 0.000 1.049 448 K CA 1.032 57.365 56.287 0.078 0.000 0.933 448 K CB -0.319 32.210 32.500 0.049 0.000 0.717 448 K HN 0.353 nan 8.250 nan 0.000 0.442 449 L N 0.438 121.738 121.223 0.128 0.000 2.023 449 L HA -0.161 4.179 4.340 -0.000 0.000 0.205 449 L C 2.408 179.358 176.870 0.134 0.000 1.073 449 L CA 0.994 55.941 54.840 0.178 0.000 0.745 449 L CB -0.326 41.812 42.059 0.130 0.000 0.900 449 L HN 0.028 nan 8.230 nan 0.000 0.435 450 K N 0.731 121.180 120.400 0.082 0.000 2.063 450 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 450 K C 1.880 178.504 176.600 0.040 0.000 1.048 450 K CA 1.716 58.030 56.287 0.045 0.000 0.928 450 K CB -0.889 31.637 32.500 0.042 0.000 0.713 450 K HN 0.225 nan 8.250 nan 0.000 0.442 451 G N 0.142 108.986 108.800 0.073 0.000 2.433 451 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 451 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 451 G C 1.468 176.432 174.900 0.106 0.000 1.186 451 G CA 0.851 45.998 45.100 0.078 0.000 0.779 451 G HN 0.410 nan 8.290 nan 0.000 0.543 452 F N 2.849 122.806 119.950 0.012 0.000 2.126 452 F HA -0.014 4.513 4.527 -0.000 0.000 0.299 452 F C 2.662 178.466 175.800 0.007 0.000 1.096 452 F CA 1.187 59.192 58.000 0.009 0.000 1.255 452 F CB -0.743 38.263 39.000 0.010 0.000 0.997 452 F HN 0.244 nan 8.300 nan 0.000 0.479 453 A N 0.325 122.887 122.820 -0.430 0.000 1.877 453 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 453 A C 2.372 179.790 177.584 -0.277 0.000 1.186 453 A CA 1.998 53.735 52.037 -0.500 0.000 0.620 453 A CB -0.944 17.904 19.000 -0.253 0.000 0.822 453 A HN 0.496 nan 8.150 nan 0.000 0.443 454 K N 0.103 120.423 120.400 -0.134 0.000 2.026 454 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 454 K C 2.318 178.882 176.600 -0.062 0.000 1.048 454 K CA 1.799 58.043 56.287 -0.072 0.000 0.929 454 K CB -0.163 32.323 32.500 -0.022 0.000 0.713 454 K HN 0.608 nan 8.250 nan 0.000 0.439 455 S N 0.154 115.832 115.700 -0.036 0.000 2.344 455 S HA -0.172 4.298 4.470 -0.000 0.000 0.217 455 S C 2.199 176.786 174.600 -0.023 0.000 1.033 455 S CA 1.847 60.045 58.200 -0.002 0.000 1.017 455 S CB -1.275 61.958 63.200 0.056 0.000 0.941 455 S HN 0.583 nan 8.310 nan 0.000 0.430 456 T N -1.141 113.387 114.554 -0.044 0.000 2.915 456 T HA 0.277 4.627 4.350 -0.000 0.000 0.269 456 T C 1.721 176.357 174.700 -0.106 0.000 1.071 456 T CA 1.095 63.166 62.100 -0.048 0.000 1.132 456 T CB -0.997 67.862 68.868 -0.014 0.000 0.878 456 T HN 1.211 nan 8.240 nan 0.000 0.479 457 G N 0.531 109.236 108.800 -0.159 0.000 2.136 457 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.242 457 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.242 457 G C 0.130 174.928 174.900 -0.171 0.000 0.989 457 G CA 0.101 45.116 45.100 -0.141 0.000 0.682 457 G HN 0.915 nan 8.290 nan 0.000 0.522 458 V N 0.472 120.241 119.914 -0.241 0.000 2.732 458 V HA 0.581 4.701 4.120 -0.000 0.000 0.297 458 V C 1.010 176.974 176.094 -0.217 0.000 1.060 458 V CA -0.368 61.799 62.300 -0.222 0.000 1.038 458 V CB 1.648 33.326 31.823 -0.242 0.000 1.003 458 V HN 0.498 nan 8.190 nan 0.000 0.481 459 V N 7.570 127.373 119.914 -0.185 0.000 2.470 459 V HA 0.231 4.351 4.120 -0.000 0.000 0.276 459 V C 0.026 176.069 176.094 -0.086 0.000 1.040 459 V CA -0.155 62.045 62.300 -0.167 0.000 1.008 459 V CB 0.953 32.613 31.823 -0.273 0.000 0.990 459 V HN 0.664 nan 8.190 nan 0.000 0.477 460 L N 7.133 128.330 121.223 -0.043 0.000 2.319 460 L HA 0.609 4.949 4.340 -0.000 0.000 0.281 460 L C -0.423 176.510 176.870 0.105 0.000 1.005 460 L CA 0.117 54.973 54.840 0.027 0.000 0.828 460 L CB 1.723 43.776 42.059 -0.011 0.000 1.227 460 L HN 0.435 nan 8.230 nan 0.000 0.415 461 V N 5.966 125.980 119.914 0.167 0.000 2.398 461 V HA 0.629 4.749 4.120 -0.000 0.000 0.286 461 V C -0.284 175.909 176.094 0.165 0.000 1.026 461 V CA -0.577 61.851 62.300 0.214 0.000 0.868 461 V CB 1.689 33.703 31.823 0.319 0.000 0.982 461 V HN 0.524 nan 8.190 nan 0.000 0.443 462 V N 6.007 126.002 119.914 0.135 0.000 2.823 462 V HA 0.579 4.699 4.120 -0.000 0.000 0.312 462 V C -0.369 175.770 176.094 0.076 0.000 1.072 462 V CA -0.615 61.749 62.300 0.106 0.000 0.937 462 V CB 2.385 34.263 31.823 0.093 0.000 1.013 462 V HN 0.675 nan 8.190 nan 0.000 0.430 463 I N 3.339 123.944 120.570 0.059 0.000 2.474 463 I HA 0.688 4.858 4.170 -0.000 0.000 0.294 463 I C -0.359 175.733 176.117 -0.042 0.000 1.005 463 I CA -0.417 60.876 61.300 -0.011 0.000 1.113 463 I CB 1.790 39.775 38.000 -0.024 0.000 1.289 463 I HN 0.877 nan 8.210 nan 0.000 0.436 464 C N 3.204 122.437 119.300 -0.113 0.000 2.994 464 C HA 0.586 5.046 4.460 -0.000 0.000 0.305 464 C C -0.020 174.845 174.990 -0.208 0.000 1.251 464 C CA -0.764 58.200 59.018 -0.091 0.000 1.478 464 C CB 1.645 29.382 27.740 -0.006 0.000 1.922 464 C HN 0.747 nan 8.230 nan 0.000 0.472 465 H N 0.150 119.120 119.070 -0.167 0.000 2.408 465 H HA 0.612 5.168 4.556 -0.000 0.000 0.345 465 H C -0.361 174.921 175.328 -0.077 0.000 1.547 465 H CA 0.146 56.108 56.048 -0.143 0.000 1.447 465 H CB 0.802 30.481 29.762 -0.139 0.000 1.686 465 H HN 0.572 nan 8.280 nan 0.000 0.625 466 L N 0.466 121.738 121.223 0.082 0.000 2.319 466 L HA 0.367 4.707 4.340 -0.000 0.000 0.267 466 L C 0.059 177.005 176.870 0.127 0.000 1.011 466 L CA -0.977 53.906 54.840 0.071 0.000 0.818 466 L CB 1.780 43.849 42.059 0.018 0.000 1.316 466 L HN 0.342 nan 8.230 nan 0.000 0.432 467 K N 1.045 121.516 120.400 0.119 0.000 2.202 467 K HA 0.122 4.442 4.320 -0.000 0.000 0.264 467 K C -0.151 176.507 176.600 0.098 0.000 1.010 467 K CA -0.416 55.923 56.287 0.087 0.000 0.940 467 K CB 0.465 32.999 32.500 0.058 0.000 0.983 467 K HN 0.394 nan 8.250 nan 0.000 0.475 468 N N 3.794 122.525 118.700 0.051 0.000 2.439 468 N HA 0.047 4.787 4.740 -0.000 0.000 0.243 468 N C -1.551 173.939 175.510 -0.033 0.000 1.088 468 N CA -1.470 51.590 53.050 0.015 0.000 0.940 468 N CB 0.871 39.367 38.487 0.016 0.000 1.180 468 N HN 0.439 nan 8.380 nan 0.000 0.505 469 P HA -0.160 nan 4.420 nan 0.000 0.217 469 P C -0.204 177.054 177.300 -0.071 0.000 1.151 469 P CA 0.911 63.950 63.100 -0.101 0.000 0.849 469 P CB 0.086 31.668 31.700 -0.198 0.000 0.787 470 D N 0.230 120.587 120.400 -0.072 0.000 2.903 470 D HA -0.161 4.479 4.640 -0.000 0.000 0.210 470 D C 0.308 176.585 176.300 -0.039 0.000 1.263 470 D CA 1.101 55.073 54.000 -0.046 0.000 0.661 470 D CB -0.779 40.005 40.800 -0.028 0.000 0.936 470 D HN 0.156 nan 8.370 nan 0.000 0.392 471 K N 0.487 120.859 120.400 -0.047 0.000 2.911 471 K HA 0.440 4.760 4.320 -0.000 0.000 0.239 471 K C -0.051 176.525 176.600 -0.040 0.000 1.371 471 K CA 0.316 56.582 56.287 -0.035 0.000 0.872 471 K CB -0.313 32.169 32.500 -0.030 0.000 1.322 471 K HN 0.401 nan 8.250 nan 0.000 0.527 472 G N 2.052 110.830 108.800 -0.037 0.000 2.250 472 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.252 472 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.252 472 G C -1.794 173.083 174.900 -0.039 0.000 1.325 472 G CA -0.841 44.239 45.100 -0.035 0.000 1.091 472 G HN 0.062 nan 8.290 nan 0.000 0.476 473 K N 0.899 121.277 120.400 -0.038 0.000 2.339 473 K HA 0.805 5.125 4.320 -0.000 0.000 0.264 473 K C 0.227 176.794 176.600 -0.054 0.000 0.986 473 K CA 0.155 56.422 56.287 -0.033 0.000 0.866 473 K CB 1.168 33.659 32.500 -0.014 0.000 1.103 473 K HN 1.113 nan 8.250 nan 0.000 0.441 474 A N 1.820 124.595 122.820 -0.076 0.000 2.288 474 A HA 0.470 4.790 4.320 -0.000 0.000 0.328 474 A C 0.613 178.175 177.584 -0.038 0.000 1.123 474 A CA -0.395 51.559 52.037 -0.140 0.000 0.861 474 A CB 0.198 19.032 19.000 -0.276 0.000 1.272 474 A HN 0.943 nan 8.150 nan 0.000 0.490 475 H N 0.416 119.481 119.070 -0.008 0.000 1.501 475 H HA -0.308 4.247 4.556 -0.000 0.000 0.102 475 H C 1.408 176.727 175.328 -0.016 0.000 1.215 475 H CA 2.122 58.161 56.048 -0.015 0.000 1.877 475 H CB -0.174 29.579 29.762 -0.016 0.000 2.232 475 H HN 0.799 nan 8.280 nan 0.000 0.950 476 E N 1.467 121.748 120.200 0.135 0.000 2.455 476 E HA -0.159 4.191 4.350 -0.000 0.000 0.202 476 E C 0.531 177.155 176.600 0.040 0.000 1.045 476 E CA 1.212 57.648 56.400 0.061 0.000 0.872 476 E CB -0.206 29.520 29.700 0.044 0.000 0.792 476 E HN 0.717 nan 8.360 nan 0.000 0.542 477 E N 0.276 120.503 120.200 0.045 0.000 2.736 477 E HA 0.352 4.702 4.350 -0.000 0.000 0.208 477 E C 0.496 177.117 176.600 0.034 0.000 0.996 477 E CA 0.053 56.470 56.400 0.029 0.000 1.104 477 E CB 0.807 30.517 29.700 0.017 0.000 1.111 477 E HN 0.298 nan 8.360 nan 0.000 0.455 478 G N 2.536 111.363 108.800 0.045 0.000 2.475 478 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.223 478 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.223 478 G C -0.580 174.363 174.900 0.070 0.000 1.201 478 G CA -0.457 44.672 45.100 0.048 0.000 0.962 478 G HN 0.395 nan 8.290 nan 0.000 0.586 479 R N -0.707 119.829 120.500 0.061 0.000 1.592 479 R HA -0.103 4.237 4.340 -0.000 0.000 0.402 479 R C -2.637 173.722 176.300 0.098 0.000 1.261 479 R CA 0.680 56.822 56.100 0.070 0.000 0.987 479 R CB -1.339 28.997 30.300 0.060 0.000 3.043 479 R HN 0.772 nan 8.270 nan 0.000 0.493 480 P HA 0.057 nan 4.420 nan 0.000 0.269 480 P C -0.015 177.327 177.300 0.070 0.000 1.209 480 P CA -0.277 62.848 63.100 0.041 0.000 0.776 480 P CB 1.173 32.886 31.700 0.022 0.000 0.876 481 V N 2.023 121.953 119.914 0.027 0.000 2.567 481 V HA 0.517 4.637 4.120 -0.000 0.000 0.289 481 V C 0.018 176.118 176.094 0.011 0.000 1.049 481 V CA -0.111 62.213 62.300 0.040 0.000 0.969 481 V CB 1.202 32.960 31.823 -0.110 0.000 0.995 481 V HN 0.830 nan 8.190 nan 0.000 0.471 482 S N 5.469 121.189 115.700 0.033 0.000 2.648 482 S HA 0.523 4.993 4.470 -0.000 0.000 0.305 482 S C 0.943 175.546 174.600 0.006 0.000 1.094 482 S CA -0.671 57.537 58.200 0.012 0.000 0.983 482 S CB 1.480 64.692 63.200 0.019 0.000 1.101 482 S HN 0.739 nan 8.310 nan 0.000 0.514 483 I N 1.263 121.832 120.570 -0.001 0.000 2.315 483 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 483 I C 2.904 179.025 176.117 0.007 0.000 1.125 483 I CA 1.812 63.111 61.300 -0.002 0.000 1.392 483 I CB -1.186 36.813 38.000 -0.001 0.000 1.065 483 I HN 0.963 nan 8.210 nan 0.000 0.424 484 T N -1.926 112.636 114.554 0.013 0.000 2.788 484 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 484 T C 1.513 176.229 174.700 0.027 0.000 1.044 484 T CA 1.459 63.570 62.100 0.017 0.000 1.139 484 T CB -0.436 68.441 68.868 0.016 0.000 0.867 484 T HN 0.235 nan 8.240 nan 0.000 0.454 485 D N 1.457 121.881 120.400 0.040 0.000 2.221 485 D HA 0.039 4.679 4.640 -0.000 0.000 0.204 485 D C 0.815 177.147 176.300 0.055 0.000 0.982 485 D CA 0.306 54.348 54.000 0.070 0.000 0.857 485 D CB -0.618 40.261 40.800 0.131 0.000 0.934 485 D HN 0.452 nan 8.370 nan 0.000 0.475 486 L N 1.907 123.145 121.223 0.025 0.000 2.640 486 L HA -0.075 4.265 4.340 -0.000 0.000 0.280 486 L C 1.439 178.327 176.870 0.030 0.000 1.229 486 L CA 0.167 55.015 54.840 0.014 0.000 0.919 486 L CB 0.255 42.315 42.059 0.001 0.000 1.168 486 L HN -0.046 nan 8.230 nan 0.000 0.496 487 R N 2.266 122.789 120.500 0.039 0.000 2.944 487 R HA 0.160 4.500 4.340 -0.000 0.000 0.279 487 R C 0.386 176.711 176.300 0.042 0.000 1.048 487 R CA 0.825 56.955 56.100 0.050 0.000 1.196 487 R CB 0.307 30.652 30.300 0.075 0.000 1.134 487 R HN 0.890 nan 8.270 nan 0.000 0.525 488 G N 0.845 109.669 108.800 0.041 0.000 3.276 488 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.679 488 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.679 488 G C -0.433 174.484 174.900 0.028 0.000 0.911 488 G CA -0.050 45.072 45.100 0.036 0.000 0.797 488 G HN 0.515 nan 8.290 nan 0.000 0.503 489 S N 1.723 117.437 115.700 0.024 0.000 2.780 489 S HA 0.334 4.804 4.470 -0.000 0.000 0.339 489 S C 1.811 176.422 174.600 0.019 0.000 1.183 489 S CA 0.769 58.980 58.200 0.019 0.000 1.358 489 S CB 0.292 63.502 63.200 0.016 0.000 1.167 489 S HN 2.226 nan 8.310 nan 0.000 0.556 490 G N 2.810 111.621 108.800 0.018 0.000 2.113 490 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.259 490 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.259 490 G C 0.876 175.786 174.900 0.016 0.000 0.734 490 G CA 0.398 45.507 45.100 0.016 0.000 0.919 490 G HN 0.885 nan 8.290 nan 0.000 0.431 491 A N -0.221 122.611 122.820 0.019 0.000 2.063 491 A HA 0.357 4.677 4.320 -0.000 0.000 0.211 491 A C 2.194 179.792 177.584 0.023 0.000 1.177 491 A CA 1.292 53.341 52.037 0.020 0.000 0.759 491 A CB 0.030 19.043 19.000 0.022 0.000 0.857 491 A HN 0.762 nan 8.150 nan 0.000 0.468 492 L N -0.096 121.142 121.223 0.025 0.000 2.209 492 L HA 0.118 4.458 4.340 -0.000 0.000 0.207 492 L C 2.015 178.898 176.870 0.022 0.000 1.094 492 L CA 1.642 56.499 54.840 0.027 0.000 0.790 492 L CB -1.229 40.848 42.059 0.030 0.000 0.932 492 L HN 0.458 nan 8.230 nan 0.000 0.447 493 R N -0.036 120.474 120.500 0.017 0.000 2.377 493 R HA -0.058 4.282 4.340 -0.000 0.000 0.207 493 R C 1.394 177.703 176.300 0.016 0.000 1.075 493 R CA 1.036 57.144 56.100 0.013 0.000 1.035 493 R CB -0.404 29.901 30.300 0.009 0.000 0.857 493 R HN 0.606 nan 8.270 nan 0.000 0.475 494 Q N -0.174 119.637 119.800 0.019 0.000 2.627 494 Q HA 0.128 4.468 4.340 -0.000 0.000 0.201 494 Q C 1.742 177.757 176.000 0.025 0.000 0.912 494 Q CA -0.291 55.524 55.803 0.019 0.000 0.877 494 Q CB 0.051 28.798 28.738 0.016 0.000 1.125 494 Q HN 0.128 nan 8.270 nan 0.000 0.637 495 L N 1.842 123.081 121.223 0.028 0.000 2.127 495 L HA -0.031 4.309 4.340 -0.000 0.000 0.211 495 L C 1.356 178.248 176.870 0.038 0.000 1.089 495 L CA 1.225 56.085 54.840 0.033 0.000 0.757 495 L CB -1.332 40.748 42.059 0.035 0.000 0.899 495 L HN 0.182 nan 8.230 nan 0.000 0.434 496 S N -0.859 114.864 115.700 0.038 0.000 2.528 496 S HA 0.087 4.557 4.470 -0.000 0.000 0.277 496 S C 0.706 175.335 174.600 0.049 0.000 1.297 496 S CA -0.533 57.694 58.200 0.044 0.000 1.052 496 S CB 1.076 64.300 63.200 0.041 0.000 0.917 496 S HN 0.213 nan 8.310 nan 0.000 0.492 497 D N 2.025 122.461 120.400 0.061 0.000 2.120 497 D HA 0.085 4.725 4.640 -0.000 0.000 0.202 497 D C 0.311 176.660 176.300 0.081 0.000 0.972 497 D CA 1.123 55.168 54.000 0.075 0.000 0.837 497 D CB 0.037 40.892 40.800 0.090 0.000 0.989 497 D HN 0.592 nan 8.370 nan 0.000 0.469 498 T N 0.095 114.700 114.554 0.085 0.000 2.863 498 T HA 0.620 4.970 4.350 -0.000 0.000 0.285 498 T C -0.448 174.276 174.700 0.039 0.000 1.009 498 T CA -0.585 61.559 62.100 0.075 0.000 0.989 498 T CB 1.804 70.743 68.868 0.117 0.000 1.004 498 T HN -0.099 nan 8.240 nan 0.000 0.455 499 I N 4.031 124.600 120.570 -0.002 0.000 2.468 499 I HA 0.385 4.555 4.170 -0.000 0.000 0.284 499 I C -0.664 175.394 176.117 -0.099 0.000 1.038 499 I CA -0.853 60.423 61.300 -0.039 0.000 1.083 499 I CB 1.422 39.403 38.000 -0.032 0.000 1.223 499 I HN 0.378 nan 8.210 nan 0.000 0.443 500 I N 4.603 125.079 120.570 -0.157 0.000 2.498 500 I HA 0.699 4.869 4.170 -0.000 0.000 0.301 500 I C 0.304 176.257 176.117 -0.273 0.000 0.984 500 I CA -0.552 60.589 61.300 -0.265 0.000 1.204 500 I CB 1.737 39.480 38.000 -0.429 0.000 1.362 500 I HN 0.554 nan 8.210 nan 0.000 0.471 501 A N 6.505 129.156 122.820 -0.283 0.000 2.359 501 A HA 0.770 5.090 4.320 -0.000 0.000 0.303 501 A C -1.097 176.315 177.584 -0.288 0.000 1.066 501 A CA -0.472 51.410 52.037 -0.259 0.000 0.730 501 A CB 1.259 20.145 19.000 -0.189 0.000 1.211 501 A HN 0.582 nan 8.150 nan 0.000 0.439 502 L N 2.158 123.205 121.223 -0.293 0.000 2.296 502 L HA 0.549 4.889 4.340 -0.000 0.000 0.286 502 L C 0.027 176.780 176.870 -0.195 0.000 1.023 502 L CA 0.274 54.959 54.840 -0.260 0.000 0.812 502 L CB 1.565 43.461 42.059 -0.272 0.000 1.223 502 L HN 0.772 nan 8.230 nan 0.000 0.421 503 E N 4.018 124.127 120.200 -0.152 0.000 2.266 503 E HA 0.812 5.162 4.350 -0.000 0.000 0.268 503 E C -1.060 175.502 176.600 -0.063 0.000 0.879 503 E CA -1.048 55.291 56.400 -0.101 0.000 0.762 503 E CB 2.722 32.376 29.700 -0.077 0.000 1.199 503 E HN 0.505 nan 8.360 nan 0.000 0.422 504 R N 0.981 121.460 120.500 -0.035 0.000 2.712 504 R HA 0.365 4.705 4.340 -0.000 0.000 0.272 504 R C -1.508 174.792 176.300 -0.001 0.000 1.032 504 R CA -0.928 55.161 56.100 -0.017 0.000 0.874 504 R CB 1.086 31.370 30.300 -0.026 0.000 1.256 504 R HN 0.495 nan 8.270 nan 0.000 0.468 505 N N 1.471 120.173 118.700 0.003 0.000 2.706 505 N HA 0.032 4.772 4.740 -0.000 0.000 0.240 505 N C 0.161 175.674 175.510 0.005 0.000 1.039 505 N CA -0.422 52.635 53.050 0.011 0.000 0.888 505 N CB 1.172 39.669 38.487 0.017 0.000 1.128 505 N HN 0.739 nan 8.380 nan 0.000 0.512 506 Q N 0.964 120.766 119.800 0.003 0.000 2.437 506 Q HA -0.132 4.208 4.340 -0.000 0.000 0.210 506 Q C 0.518 176.521 176.000 0.006 0.000 0.972 506 Q CA 0.945 56.748 55.803 0.001 0.000 0.903 506 Q CB 0.036 28.771 28.738 -0.004 0.000 0.967 506 Q HN 0.448 nan 8.270 nan 0.000 0.486 507 Q N 0.747 120.552 119.800 0.009 0.000 2.201 507 Q HA 0.282 4.622 4.340 -0.000 0.000 0.217 507 Q C -0.125 175.882 176.000 0.011 0.000 0.860 507 Q CA 0.097 55.906 55.803 0.010 0.000 0.984 507 Q CB 0.931 29.675 28.738 0.011 0.000 1.095 507 Q HN 0.463 nan 8.270 nan 0.000 0.477 508 G N -1.316 107.490 108.800 0.010 0.000 2.971 508 G HA2 0.161 4.121 3.960 -0.000 0.000 0.235 508 G HA3 0.161 4.121 3.960 -0.000 0.000 0.235 508 G C 0.053 174.958 174.900 0.008 0.000 1.351 508 G CA -0.381 44.725 45.100 0.011 0.000 1.039 508 G HN 0.079 nan 8.290 nan 0.000 0.563 509 D N -0.243 120.162 120.400 0.008 0.000 2.162 509 D HA -0.019 4.621 4.640 -0.000 0.000 0.203 509 D C 1.044 177.342 176.300 -0.002 0.000 0.967 509 D CA 1.080 55.085 54.000 0.008 0.000 0.840 509 D CB 0.178 40.986 40.800 0.014 0.000 0.972 509 D HN 0.159 nan 8.370 nan 0.000 0.482 510 M N 0.906 120.495 119.600 -0.019 0.000 2.808 510 M HA 0.213 4.693 4.480 -0.000 0.000 0.225 510 M C -2.089 174.194 176.300 -0.028 0.000 1.103 510 M CA -1.593 53.684 55.300 -0.038 0.000 0.982 510 M CB 2.026 34.562 32.600 -0.105 0.000 1.314 510 M HN -0.266 nan 8.290 nan 0.000 0.505 511 P HA -0.121 nan 4.420 nan 0.000 0.218 511 P C 0.482 177.789 177.300 0.011 0.000 1.149 511 P CA 1.427 64.529 63.100 0.003 0.000 0.817 511 P CB -0.025 31.681 31.700 0.010 0.000 0.785 512 N N -0.948 117.773 118.700 0.035 0.000 2.463 512 N HA -0.017 4.723 4.740 -0.000 0.000 0.181 512 N C 0.383 175.935 175.510 0.070 0.000 1.078 512 N CA 0.128 53.229 53.050 0.085 0.000 0.902 512 N CB -1.023 37.545 38.487 0.134 0.000 0.970 512 N HN 0.097 nan 8.380 nan 0.000 0.451 513 L N 1.435 122.664 121.223 0.010 0.000 2.369 513 L HA 0.340 4.680 4.340 -0.000 0.000 0.279 513 L C -0.415 176.459 176.870 0.007 0.000 1.108 513 L CA -0.495 54.335 54.840 -0.017 0.000 0.852 513 L CB 0.692 42.661 42.059 -0.151 0.000 1.169 513 L HN 0.005 nan 8.230 nan 0.000 0.452 514 V N 7.281 127.221 119.914 0.044 0.000 2.555 514 V HA 0.476 4.596 4.120 -0.000 0.000 0.302 514 V C -0.856 175.217 176.094 -0.034 0.000 1.038 514 V CA -0.851 61.453 62.300 0.006 0.000 0.887 514 V CB 1.898 33.720 31.823 -0.001 0.000 0.991 514 V HN 0.787 nan 8.190 nan 0.000 0.434 515 L N 7.387 128.537 121.223 -0.121 0.000 2.264 515 L HA 0.639 4.979 4.340 -0.000 0.000 0.289 515 L C -0.778 175.922 176.870 -0.284 0.000 1.044 515 L CA -0.417 54.220 54.840 -0.337 0.000 0.807 515 L CB 1.517 43.403 42.059 -0.289 0.000 1.192 515 L HN 0.598 nan 8.230 nan 0.000 0.425 516 V N 5.725 125.452 119.914 -0.312 0.000 2.465 516 V HA 0.471 4.591 4.120 -0.000 0.000 0.279 516 V C 0.114 176.060 176.094 -0.247 0.000 1.045 516 V CA -0.525 61.613 62.300 -0.269 0.000 0.938 516 V CB 1.289 32.973 31.823 -0.231 0.000 0.986 516 V HN 0.778 nan 8.190 nan 0.000 0.467 517 R N 3.874 124.240 120.500 -0.224 0.000 2.502 517 R HA 0.543 4.883 4.340 -0.000 0.000 0.300 517 R C -1.554 174.653 176.300 -0.155 0.000 0.984 517 R CA -0.841 55.159 56.100 -0.168 0.000 0.882 517 R CB 1.365 31.582 30.300 -0.138 0.000 1.180 517 R HN 0.608 nan 8.270 nan 0.000 0.444 518 I N 5.838 126.336 120.570 -0.120 0.000 2.347 518 I HA 0.034 4.204 4.170 -0.000 0.000 0.294 518 I C 0.789 176.866 176.117 -0.067 0.000 1.090 518 I CA 0.037 61.278 61.300 -0.098 0.000 1.314 518 I CB 1.225 39.185 38.000 -0.067 0.000 1.423 518 I HN 0.679 nan 8.210 nan 0.000 0.503 519 L N 5.743 126.925 121.223 -0.068 0.000 2.446 519 L HA 0.214 4.554 4.340 -0.000 0.000 0.219 519 L C 0.742 177.598 176.870 -0.022 0.000 1.116 519 L CA 0.806 55.619 54.840 -0.045 0.000 0.844 519 L CB -0.621 41.407 42.059 -0.052 0.000 0.970 519 L HN 0.574 nan 8.230 nan 0.000 0.457 520 K N -1.470 118.919 120.400 -0.017 0.000 2.583 520 K HA 0.305 4.625 4.320 -0.000 0.000 0.260 520 K C -1.919 174.697 176.600 0.027 0.000 0.931 520 K CA -0.519 55.773 56.287 0.008 0.000 0.849 520 K CB 1.384 33.891 32.500 0.012 0.000 1.347 520 K HN -0.209 nan 8.250 nan 0.000 0.425 521 C N 5.953 125.284 119.300 0.051 0.000 3.296 521 C HA 0.332 4.792 4.460 -0.000 0.000 0.317 521 C C 1.384 176.443 174.990 0.116 0.000 1.040 521 C CA -0.617 58.453 59.018 0.088 0.000 1.352 521 C CB 0.016 27.806 27.740 0.085 0.000 1.797 521 C HN 1.151 nan 8.230 nan 0.000 0.552 522 R N 1.368 121.936 120.500 0.114 0.000 2.134 522 R HA -0.195 4.145 4.340 -0.000 0.000 0.248 522 R C 1.614 177.994 176.300 0.134 0.000 1.143 522 R CA 2.359 58.522 56.100 0.104 0.000 0.957 522 R CB -0.346 30.011 30.300 0.095 0.000 0.867 522 R HN 0.727 nan 8.270 nan 0.000 0.441 523 F N 0.837 120.806 119.950 0.033 0.000 2.031 523 F HA -0.203 4.324 4.527 0.000 0.000 0.295 523 F C 2.650 178.466 175.800 0.026 0.000 1.133 523 F CA 2.352 60.367 58.000 0.026 0.000 1.188 523 F CB -0.776 38.238 39.000 0.024 0.000 0.974 523 F HN 0.184 nan 8.300 nan 0.000 0.473 524 T N -2.594 112.204 114.554 0.407 0.000 3.081 524 T HA 0.238 4.588 4.350 -0.000 0.000 0.255 524 T C 1.853 176.636 174.700 0.138 0.000 1.113 524 T CA 0.716 62.971 62.100 0.257 0.000 1.082 524 T CB -0.469 68.499 68.868 0.167 0.000 0.939 524 T HN 0.669 nan 8.240 nan 0.000 0.506 525 G N 1.588 110.458 108.800 0.115 0.000 2.216 525 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.269 525 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.269 525 G C -0.037 174.896 174.900 0.055 0.000 0.981 525 G CA 0.516 45.658 45.100 0.070 0.000 0.658 525 G HN 0.742 nan 8.290 nan 0.000 0.539 526 D N 1.333 121.770 120.400 0.062 0.000 2.336 526 D HA 0.508 5.148 4.640 -0.000 0.000 0.249 526 D C 1.203 177.521 176.300 0.030 0.000 1.213 526 D CA 0.746 54.773 54.000 0.044 0.000 0.870 526 D CB 0.408 41.237 40.800 0.049 0.000 1.076 526 D HN 0.461 nan 8.370 nan 0.000 0.483 527 T N 0.378 114.943 114.554 0.017 0.000 2.735 527 T HA 0.842 5.192 4.350 -0.000 0.000 0.262 527 T C 0.781 175.477 174.700 -0.007 0.000 0.955 527 T CA 0.042 62.143 62.100 0.002 0.000 1.022 527 T CB 1.079 69.948 68.868 0.000 0.000 1.455 527 T HN 0.650 nan 8.240 nan 0.000 0.583 528 G N 0.181 108.969 108.800 -0.020 0.000 2.512 528 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.210 528 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.210 528 G C -0.639 174.233 174.900 -0.046 0.000 1.295 528 G CA -0.460 44.626 45.100 -0.023 0.000 0.934 528 G HN 1.033 nan 8.290 nan 0.000 0.554 529 I N 2.294 122.838 120.570 -0.045 0.000 2.379 529 I HA 0.385 4.555 4.170 -0.000 0.000 0.290 529 I C 1.760 177.833 176.117 -0.073 0.000 1.063 529 I CA 0.289 61.539 61.300 -0.083 0.000 1.351 529 I CB 1.114 39.067 38.000 -0.079 0.000 1.410 529 I HN 0.872 nan 8.210 nan 0.000 0.505 530 A N 5.540 128.298 122.820 -0.104 0.000 1.855 530 A HA 0.367 4.687 4.320 -0.000 0.000 0.215 530 A C 1.138 178.694 177.584 -0.046 0.000 1.191 530 A CA 1.389 53.385 52.037 -0.068 0.000 0.613 530 A CB -0.323 18.623 19.000 -0.089 0.000 0.829 530 A HN 0.883 nan 8.150 nan 0.000 0.442 531 G N -3.634 105.096 108.800 -0.117 0.000 2.323 531 G HA2 0.439 4.399 3.960 -0.000 0.000 0.291 531 G HA3 0.439 4.399 3.960 -0.000 0.000 0.291 531 G C -1.571 173.209 174.900 -0.201 0.000 1.278 531 G CA -0.608 44.467 45.100 -0.041 0.000 0.860 531 G HN 0.208 nan 8.290 nan 0.000 0.504 532 Y N -0.318 120.028 120.300 0.077 0.000 2.509 532 Y HA 0.856 5.406 4.550 -0.000 0.000 0.341 532 Y C 0.816 176.753 175.900 0.061 0.000 1.038 532 Y CA -0.720 57.420 58.100 0.068 0.000 1.089 532 Y CB 2.199 40.723 38.460 0.106 0.000 1.241 532 Y HN 0.532 nan 8.280 nan 0.000 0.468 533 M N 1.026 120.740 119.600 0.189 0.000 2.575 533 M HA 0.500 4.980 4.480 -0.000 0.000 0.284 533 M C -1.538 174.840 176.300 0.130 0.000 1.253 533 M CA -0.826 54.563 55.300 0.149 0.000 0.861 533 M CB 3.178 35.864 32.600 0.144 0.000 1.733 533 M HN 0.536 nan 8.290 nan 0.000 0.462 534 E N 0.767 121.038 120.200 0.119 0.000 2.222 534 E HA 0.370 4.720 4.350 -0.000 0.000 0.267 534 E C -1.990 174.697 176.600 0.144 0.000 0.884 534 E CA -0.761 55.704 56.400 0.109 0.000 0.764 534 E CB 3.088 32.828 29.700 0.065 0.000 1.169 534 E HN 0.527 nan 8.360 nan 0.000 0.413 535 Y N 2.367 122.696 120.300 0.049 0.000 2.316 535 Y HA 0.118 4.668 4.550 -0.000 0.000 0.331 535 Y C -0.076 175.859 175.900 0.059 0.000 1.083 535 Y CA -0.241 57.894 58.100 0.058 0.000 1.206 535 Y CB 0.646 39.129 38.460 0.039 0.000 1.195 535 Y HN 0.492 nan 8.280 nan 0.000 0.497 536 N N 5.816 124.221 118.700 -0.493 0.000 2.521 536 N HA 0.075 4.815 4.740 -0.000 0.000 0.236 536 N C 0.621 175.903 175.510 -0.380 0.000 1.067 536 N CA -0.222 52.648 53.050 -0.299 0.000 0.939 536 N CB 0.406 38.787 38.487 -0.178 0.000 1.201 536 N HN 0.745 nan 8.380 nan 0.000 0.511 537 K N 1.081 121.419 120.400 -0.103 0.000 2.293 537 K HA -0.189 4.131 4.320 -0.000 0.000 0.204 537 K C 0.987 177.593 176.600 0.010 0.000 1.045 537 K CA 1.045 57.361 56.287 0.049 0.000 0.933 537 K CB 0.219 32.780 32.500 0.101 0.000 0.736 537 K HN 0.605 nan 8.250 nan 0.000 0.463 538 E N -0.447 119.734 120.200 -0.032 0.000 2.035 538 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 538 E C 2.183 178.780 176.600 -0.005 0.000 0.966 538 E CA 1.737 58.133 56.400 -0.007 0.000 0.823 538 E CB -0.413 29.280 29.700 -0.011 0.000 0.791 538 E HN 0.377 nan 8.360 nan 0.000 0.459 539 T N -2.462 112.079 114.554 -0.020 0.000 3.043 539 T HA 0.129 4.479 4.350 -0.000 0.000 0.263 539 T C 1.442 176.192 174.700 0.083 0.000 1.094 539 T CA 1.105 63.244 62.100 0.066 0.000 1.127 539 T CB 0.009 68.933 68.868 0.094 0.000 0.905 539 T HN 0.320 nan 8.240 nan 0.000 0.490 540 G N 0.372 109.076 108.800 -0.160 0.000 2.160 540 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.251 540 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.251 540 G C -0.253 174.434 174.900 -0.355 0.000 1.008 540 G CA -0.044 44.847 45.100 -0.348 0.000 0.724 540 G HN 0.583 nan 8.290 nan 0.000 0.514 541 W N -1.251 119.799 121.300 -0.416 0.000 2.516 541 W HA 0.728 5.388 4.660 -0.000 0.000 0.343 541 W C 0.099 176.494 176.519 -0.206 0.000 1.094 541 W CA -1.195 56.016 57.345 -0.224 0.000 1.250 541 W CB 0.943 30.308 29.460 -0.157 0.000 1.308 541 W HN -0.009 nan 8.180 nan 0.000 0.588 542 L N 3.235 124.584 121.223 0.211 0.000 2.315 542 L HA 0.249 4.589 4.340 -0.000 0.000 0.278 542 L C -0.183 176.810 176.870 0.204 0.000 1.088 542 L CA -0.752 54.215 54.840 0.212 0.000 0.899 542 L CB -0.708 41.482 42.059 0.217 0.000 1.277 542 L HN 0.374 nan 8.230 nan 0.000 0.431 543 E N 5.633 125.920 120.200 0.145 0.000 2.301 543 E HA 0.283 4.633 4.350 -0.000 0.000 0.275 543 E C -2.153 174.508 176.600 0.100 0.000 1.030 543 E CA -1.772 54.688 56.400 0.100 0.000 0.852 543 E CB 0.541 30.263 29.700 0.038 0.000 1.060 543 E HN 0.361 nan 8.360 nan 0.000 0.401 544 P HA -0.065 nan 4.420 nan 0.000 0.268 544 P C -0.641 176.718 177.300 0.097 0.000 1.204 544 P CA 0.099 63.261 63.100 0.103 0.000 0.768 544 P CB 1.266 33.019 31.700 0.089 0.000 0.842 545 S N 1.939 117.718 115.700 0.131 0.000 2.704 545 S HA 0.573 5.043 4.470 -0.000 0.000 0.305 545 S C -0.402 174.282 174.600 0.140 0.000 1.107 545 S CA -0.578 57.697 58.200 0.125 0.000 0.993 545 S CB 0.636 63.916 63.200 0.133 0.000 1.110 545 S HN 0.459 nan 8.310 nan 0.000 0.534 546 S N 2.252 118.019 115.700 0.111 0.000 2.498 546 S HA 0.701 5.171 4.470 -0.000 0.000 0.324 546 S C -1.014 173.655 174.600 0.115 0.000 1.071 546 S CA -0.544 57.712 58.200 0.093 0.000 1.113 546 S CB 0.517 63.749 63.200 0.055 0.000 0.976 546 S HN 0.743 nan 8.310 nan 0.000 0.462 547 Y N 1.496 121.713 120.300 -0.140 0.000 2.741 547 Y HA 0.625 5.175 4.550 -0.000 0.000 0.339 547 Y C -1.675 173.973 175.900 -0.419 0.000 1.226 547 Y CA -0.283 57.613 58.100 -0.341 0.000 1.072 547 Y CB 1.470 39.585 38.460 -0.575 0.000 1.331 547 Y HN 1.062 nan 8.280 nan 0.000 0.453 548 S N 1.215 116.111 115.700 -1.340 0.000 2.583 548 S HA 0.701 5.171 4.470 -0.000 0.000 0.294 548 S C -0.960 173.094 174.600 -0.910 0.000 1.121 548 S CA -0.392 57.328 58.200 -0.801 0.000 0.910 548 S CB 0.861 63.849 63.200 -0.354 0.000 1.102 548 S HN 1.295 nan 8.310 nan 0.000 0.451 549 G N 0.000 108.536 108.800 -0.441 0.000 5.446 549 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 549 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 549 G CA 0.000 44.972 45.100 -0.213 0.000 0.502 549 G HN 0.000 nan 8.290 nan 0.000 0.925