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 1usv_1_C DATA FIRST_RESID 272 DATA SEQUENCE KTKPLWTRNP SDITQEEYNA FYKSISNDWE DPLYVKHFSV EGQLEFRAIL DATA SEQUENCE FIPKRAPFDX XXXXXKKNNI KLYVRRVFIT DEAEDLIPEW LSFVKGVVDS DATA SEQUENCE EDLPLNLXXX MLQQNKIMKV IRKNIVKKLI EAFNEIAEDS EQFEKFYSAF DATA SEQUENCE SKNIKLGVHE DTQNRAALAK LLRYNSTKSV DELTSLTDYV TRMPEHQKNI DATA SEQUENCE YYITGESLKA VEKSPFLDAL KAKNFEVLFL TDPIDEYAFT QLKEFEGKTL DATA SEQUENCE VDITKD 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 272 K HA 0.000 nan 4.320 nan 0.000 0.191 272 K C 0.000 176.565 176.600 -0.059 0.000 0.988 272 K CA 0.000 56.262 56.287 -0.041 0.000 0.838 272 K CB 0.000 32.479 32.500 -0.036 0.000 1.064 273 T N 2.834 117.349 114.554 -0.066 0.000 2.851 273 T HA 0.248 4.598 4.350 0.000 0.000 0.298 273 T C -0.356 174.268 174.700 -0.127 0.000 0.977 273 T CA 0.141 62.186 62.100 -0.091 0.000 1.126 273 T CB 0.596 69.414 68.868 -0.084 0.000 0.916 273 T HN 0.146 nan 8.240 nan 0.000 0.529 274 K N 3.424 123.725 120.400 -0.165 0.000 2.098 274 K HA 0.371 4.691 4.320 0.000 0.000 0.258 274 K C -2.161 174.215 176.600 -0.375 0.000 0.973 274 K CA -2.202 53.943 56.287 -0.238 0.000 0.898 274 K CB 0.587 32.961 32.500 -0.210 0.000 1.057 274 K HN 0.369 nan 8.250 nan 0.000 0.447 275 P HA -0.141 nan 4.420 nan 0.000 0.257 275 P C 0.579 177.330 177.300 -0.915 0.000 1.162 275 P CA 0.118 62.576 63.100 -1.069 0.000 0.762 275 P CB 0.450 30.913 31.700 -2.062 0.000 0.753 276 L N 4.744 125.571 121.223 -0.660 0.000 2.151 276 L HA -0.168 4.172 4.340 0.000 0.000 0.215 276 L C 2.002 178.664 176.870 -0.348 0.000 1.084 276 L CA 1.863 56.421 54.840 -0.469 0.000 0.764 276 L CB -1.256 40.460 42.059 -0.572 0.000 0.891 276 L HN 0.605 nan 8.230 nan 0.000 0.435 277 W N -1.387 119.669 121.300 -0.406 0.000 2.584 277 W HA 0.079 4.739 4.660 0.000 0.000 0.264 277 W C 2.164 178.676 176.519 -0.012 0.000 1.264 277 W CA 1.012 58.187 57.345 -0.283 0.000 1.306 277 W CB -1.807 27.477 29.460 -0.294 0.000 1.110 277 W HN 0.234 nan 8.180 nan 0.000 0.606 278 T N -1.200 113.222 114.554 -0.219 0.000 3.067 278 T HA 0.167 4.517 4.350 0.000 0.000 0.261 278 T C 0.888 175.553 174.700 -0.059 0.000 1.110 278 T CA -0.068 61.961 62.100 -0.118 0.000 1.113 278 T CB -0.311 68.394 68.868 -0.271 0.000 0.917 278 T HN 0.085 nan 8.240 nan 0.000 0.499 279 R N 2.373 122.846 120.500 -0.046 0.000 2.490 279 R HA 0.301 4.641 4.340 0.000 0.000 0.278 279 R C 0.237 176.556 176.300 0.032 0.000 1.069 279 R CA -0.741 55.342 56.100 -0.028 0.000 1.080 279 R CB 0.267 30.526 30.300 -0.068 0.000 1.030 279 R HN 0.175 nan 8.270 nan 0.000 0.491 280 N N 3.292 121.976 118.700 -0.026 0.000 2.411 280 N HA -0.051 4.689 4.740 0.000 0.000 0.265 280 N C -1.765 173.729 175.510 -0.027 0.000 1.266 280 N CA -1.109 51.909 53.050 -0.053 0.000 0.889 280 N CB 0.934 39.391 38.487 -0.050 0.000 1.069 280 N HN 0.295 nan 8.380 nan 0.000 0.476 281 P HA -0.150 nan 4.420 nan 0.000 0.218 281 P C 0.960 178.305 177.300 0.076 0.000 1.152 281 P CA 1.540 64.656 63.100 0.026 0.000 0.857 281 P CB 0.197 31.806 31.700 -0.152 0.000 0.787 282 S N -1.001 114.706 115.700 0.011 0.000 2.423 282 S HA -0.124 4.346 4.470 0.000 0.000 0.231 282 S C 1.339 175.939 174.600 -0.001 0.000 1.014 282 S CA 1.306 59.513 58.200 0.011 0.000 0.965 282 S CB -0.806 62.390 63.200 -0.006 0.000 0.785 282 S HN 0.261 nan 8.310 nan 0.000 0.495 283 D N 1.016 121.406 120.400 -0.017 0.000 2.289 283 D HA 0.168 4.808 4.640 0.000 0.000 0.207 283 D C 0.615 176.872 176.300 -0.071 0.000 0.966 283 D CA 0.255 54.232 54.000 -0.038 0.000 0.868 283 D CB -0.089 40.685 40.800 -0.043 0.000 0.943 283 D HN 0.375 nan 8.370 nan 0.000 0.514 284 I N 1.132 121.644 120.570 -0.098 0.000 2.720 284 I HA 0.030 4.200 4.170 0.000 0.000 0.287 284 I C 1.128 177.097 176.117 -0.247 0.000 1.090 284 I CA -0.125 61.019 61.300 -0.260 0.000 1.384 284 I CB 1.027 38.708 38.000 -0.532 0.000 1.420 284 I HN -0.101 nan 8.210 nan 0.000 0.575 285 T N 1.123 115.513 114.554 -0.273 0.000 2.952 285 T HA 0.223 4.573 4.350 0.000 0.000 0.286 285 T C 0.483 175.127 174.700 -0.092 0.000 1.024 285 T CA -0.662 61.360 62.100 -0.130 0.000 1.029 285 T CB 1.968 70.794 68.868 -0.071 0.000 1.094 285 T HN 0.590 nan 8.240 nan 0.000 0.515 286 Q N 0.874 120.703 119.800 0.048 0.000 2.014 286 Q HA -0.176 4.164 4.340 0.000 0.000 0.207 286 Q C 1.961 178.044 176.000 0.139 0.000 0.993 286 Q CA 2.479 58.372 55.803 0.150 0.000 0.850 286 Q CB -0.710 28.097 28.738 0.114 0.000 0.916 286 Q HN 0.885 nan 8.270 nan 0.000 0.417 287 E N 0.372 120.618 120.200 0.078 0.000 2.130 287 E HA -0.208 4.142 4.350 0.000 0.000 0.196 287 E C 1.956 178.601 176.600 0.074 0.000 0.998 287 E CA 1.559 58.004 56.400 0.075 0.000 0.806 287 E CB -0.124 29.604 29.700 0.046 0.000 0.738 287 E HN 0.517 nan 8.360 nan 0.000 0.459 288 E N -0.542 119.662 120.200 0.007 0.000 2.077 288 E HA -0.185 4.165 4.350 0.000 0.000 0.193 288 E C 1.853 178.513 176.600 0.100 0.000 0.989 288 E CA 1.013 57.400 56.400 -0.021 0.000 0.800 288 E CB -0.183 29.418 29.700 -0.165 0.000 0.746 288 E HN 0.453 nan 8.360 nan 0.000 0.452 289 Y N 1.101 121.506 120.300 0.175 0.000 2.163 289 Y HA -0.193 4.357 4.550 0.000 0.000 0.288 289 Y C 2.416 178.466 175.900 0.250 0.000 1.136 289 Y CA 0.379 58.666 58.100 0.311 0.000 1.147 289 Y CB -0.042 38.611 38.460 0.322 0.000 0.987 289 Y HN 0.054 nan 8.280 nan 0.000 0.509 290 N N 0.446 119.341 118.700 0.325 0.000 2.037 290 N HA -0.250 4.490 4.740 0.000 0.000 0.196 290 N C 1.940 177.538 175.510 0.147 0.000 1.034 290 N CA 1.639 54.810 53.050 0.201 0.000 0.861 290 N CB -0.705 37.873 38.487 0.151 0.000 1.039 290 N HN 0.382 nan 8.380 nan 0.000 0.427 291 A N 0.439 123.348 122.820 0.147 0.000 1.933 291 A HA -0.116 4.204 4.320 0.000 0.000 0.218 291 A C 2.098 179.761 177.584 0.132 0.000 1.175 291 A CA 0.868 52.970 52.037 0.107 0.000 0.628 291 A CB -0.786 18.276 19.000 0.103 0.000 0.814 291 A HN 0.281 nan 8.150 nan 0.000 0.444 292 F N -0.726 119.275 119.950 0.084 0.000 2.113 292 F HA -0.145 4.382 4.527 0.000 0.000 0.297 292 F C 2.115 177.917 175.800 0.004 0.000 1.103 292 F CA 1.566 59.635 58.000 0.115 0.000 1.248 292 F CB -0.705 38.468 39.000 0.289 0.000 0.999 292 F HN 0.404 nan 8.300 nan 0.000 0.475 293 Y N 1.587 121.605 120.300 -0.470 0.000 2.128 293 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 293 Y C 2.248 177.870 175.900 -0.462 0.000 1.154 293 Y CA 2.173 59.750 58.100 -0.872 0.000 1.149 293 Y CB -0.798 36.954 38.460 -1.179 0.000 0.976 293 Y HN 0.058 nan 8.280 nan 0.000 0.505 294 K N -0.025 120.084 120.400 -0.485 0.000 2.103 294 K HA -0.154 4.166 4.320 0.000 0.000 0.207 294 K C 2.168 178.560 176.600 -0.348 0.000 1.048 294 K CA 1.670 57.680 56.287 -0.461 0.000 0.930 294 K CB -0.437 31.938 32.500 -0.208 0.000 0.716 294 K HN 0.466 nan 8.250 nan 0.000 0.444 295 S N 1.178 116.710 115.700 -0.279 0.000 2.603 295 S HA -0.046 4.424 4.470 0.000 0.000 0.229 295 S C 1.317 175.762 174.600 -0.258 0.000 0.972 295 S CA 0.477 58.549 58.200 -0.214 0.000 0.935 295 S CB -0.686 62.431 63.200 -0.137 0.000 0.769 295 S HN 0.458 nan 8.310 nan 0.000 0.536 296 I N -2.120 118.239 120.570 -0.351 0.000 3.426 296 I HA 0.542 4.712 4.170 0.000 0.000 0.329 296 I C 0.401 176.384 176.117 -0.224 0.000 1.553 296 I CA -0.084 61.057 61.300 -0.266 0.000 1.019 296 I CB 0.523 38.348 38.000 -0.292 0.000 1.376 296 I HN 0.272 nan 8.210 nan 0.000 0.525 297 S N -1.333 114.207 115.700 -0.266 0.000 1.773 297 S HA 0.068 4.538 4.470 0.000 0.000 0.203 297 S C 0.266 174.750 174.600 -0.194 0.000 0.762 297 S CA 0.067 58.134 58.200 -0.221 0.000 1.503 297 S CB -0.291 62.729 63.200 -0.300 0.000 0.926 297 S HN 0.414 nan 8.310 nan 0.000 0.380 298 N N 1.790 120.336 118.700 -0.256 0.000 2.454 298 N HA -0.111 4.629 4.740 0.000 0.000 0.280 298 N C -1.558 173.883 175.510 -0.115 0.000 1.515 298 N CA 1.456 54.424 53.050 -0.138 0.000 0.892 298 N CB -1.064 37.399 38.487 -0.040 0.000 0.892 298 N HN 0.827 nan 8.380 nan 0.000 0.475 299 D N 1.361 121.666 120.400 -0.158 0.000 2.753 299 D HA 0.523 5.163 4.640 0.000 0.000 0.224 299 D C 0.521 176.819 176.300 -0.003 0.000 1.213 299 D CA -0.595 53.289 54.000 -0.193 0.000 0.833 299 D CB 0.581 41.169 40.800 -0.353 0.000 1.607 299 D HN 0.428 nan 8.370 nan 0.000 0.463 300 W N 1.713 123.014 121.300 0.001 0.000 3.353 300 W HA 0.423 5.083 4.660 0.000 0.000 0.304 300 W C -0.071 176.475 176.519 0.045 0.000 1.273 300 W CA -0.499 56.853 57.345 0.013 0.000 1.773 300 W CB 0.186 29.655 29.460 0.015 0.000 1.095 300 W HN 0.021 nan 8.180 nan 0.000 0.676 301 E N 0.773 120.884 120.200 -0.147 0.000 2.392 301 E HA 0.137 4.487 4.350 0.000 0.000 0.269 301 E C -0.844 175.797 176.600 0.069 0.000 0.924 301 E CA -0.985 55.384 56.400 -0.051 0.000 0.784 301 E CB 1.731 31.337 29.700 -0.157 0.000 1.292 301 E HN -0.198 nan 8.360 nan 0.000 0.447 302 D N 2.310 122.773 120.400 0.105 0.000 2.313 302 D HA 0.207 4.847 4.640 0.000 0.000 0.247 302 D C -2.093 174.272 176.300 0.109 0.000 1.094 302 D CA -1.373 52.721 54.000 0.158 0.000 0.925 302 D CB 0.513 41.384 40.800 0.118 0.000 1.188 302 D HN 0.109 nan 8.370 nan 0.000 0.430 303 P HA -0.057 nan 4.420 nan 0.000 0.269 303 P C 0.739 178.032 177.300 -0.011 0.000 1.217 303 P CA -0.381 62.527 63.100 -0.321 0.000 0.783 303 P CB 0.971 32.306 31.700 -0.608 0.000 0.898 304 L N 1.697 122.964 121.223 0.073 0.000 2.240 304 L HA 0.169 4.509 4.340 0.000 0.000 0.211 304 L C 0.471 177.485 176.870 0.241 0.000 1.106 304 L CA 1.312 56.256 54.840 0.174 0.000 0.793 304 L CB -0.567 41.641 42.059 0.247 0.000 0.927 304 L HN 0.460 nan 8.230 nan 0.000 0.446 305 Y N -2.023 118.315 120.300 0.063 0.000 2.592 305 Y HA 0.477 5.027 4.550 0.000 0.000 0.334 305 Y C -1.603 174.306 175.900 0.014 0.000 1.136 305 Y CA -1.156 56.969 58.100 0.042 0.000 1.042 305 Y CB 1.390 39.870 38.460 0.034 0.000 1.325 305 Y HN -0.319 nan 8.280 nan 0.000 0.457 306 V N 5.151 124.875 119.914 -0.316 0.000 2.577 306 V HA 0.668 4.788 4.120 0.000 0.000 0.303 306 V C -1.865 173.982 176.094 -0.412 0.000 1.042 306 V CA -0.631 61.460 62.300 -0.349 0.000 0.872 306 V CB 1.632 33.160 31.823 -0.492 0.000 0.998 306 V HN 0.728 nan 8.190 nan 0.000 0.423 307 K N 5.300 125.566 120.400 -0.223 0.000 2.404 307 K HA 0.468 4.788 4.320 0.000 0.000 0.257 307 K C -0.858 175.736 176.600 -0.009 0.000 1.026 307 K CA -0.262 56.024 56.287 -0.002 0.000 0.951 307 K CB 0.296 32.875 32.500 0.133 0.000 1.203 307 K HN 0.957 nan 8.250 nan 0.000 0.446 308 H N 5.111 124.107 119.070 -0.125 0.000 2.481 308 H HA 0.523 5.079 4.556 0.000 0.000 0.333 308 H C -1.195 174.159 175.328 0.043 0.000 1.066 308 H CA -0.962 55.012 56.048 -0.123 0.000 1.209 308 H CB 0.570 30.276 29.762 -0.093 0.000 1.445 308 H HN 0.534 nan 8.280 nan 0.000 0.488 309 F N 1.846 121.745 119.950 -0.085 0.000 2.741 309 F HA 0.518 5.045 4.527 0.000 0.000 0.313 309 F C -1.697 173.962 175.800 -0.236 0.000 1.153 309 F CA -0.938 56.935 58.000 -0.211 0.000 0.931 309 F CB 1.151 40.062 39.000 -0.149 0.000 1.335 309 F HN 0.399 nan 8.300 nan 0.000 0.460 310 S N 0.317 115.935 115.700 -0.137 0.000 2.632 310 S HA 0.900 5.370 4.470 0.000 0.000 0.289 310 S C -1.813 172.659 174.600 -0.213 0.000 1.115 310 S CA -0.751 57.272 58.200 -0.295 0.000 0.889 310 S CB 1.812 64.882 63.200 -0.215 0.000 1.116 310 S HN 1.013 nan 8.310 nan 0.000 0.486 311 V N 2.350 122.018 119.914 -0.411 0.000 2.419 311 V HA 0.465 4.585 4.120 0.000 0.000 0.287 311 V C -0.662 175.344 176.094 -0.145 0.000 1.017 311 V CA -0.600 61.527 62.300 -0.289 0.000 0.844 311 V CB 1.103 32.655 31.823 -0.452 0.000 1.011 311 V HN 0.903 nan 8.190 nan 0.000 0.429 312 E N 2.474 122.627 120.200 -0.080 0.000 2.280 312 E HA 0.832 5.182 4.350 0.000 0.000 0.264 312 E C 0.638 177.230 176.600 -0.014 0.000 1.064 312 E CA 0.313 56.690 56.400 -0.039 0.000 0.900 312 E CB 2.143 31.821 29.700 -0.037 0.000 1.123 312 E HN 0.962 nan 8.360 nan 0.000 0.418 313 G N 0.638 109.438 108.800 0.000 0.000 2.342 313 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 313 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 313 G C 0.338 175.251 174.900 0.023 0.000 1.243 313 G CA -0.187 44.918 45.100 0.009 0.000 1.083 313 G HN 0.437 nan 8.290 nan 0.000 0.500 314 Q N -0.954 118.862 119.800 0.026 0.000 2.364 314 Q HA 0.075 4.415 4.340 0.000 0.000 0.209 314 Q C 0.818 176.848 176.000 0.050 0.000 0.977 314 Q CA 1.077 56.899 55.803 0.032 0.000 0.885 314 Q CB 0.046 28.800 28.738 0.027 0.000 0.941 314 Q HN 0.450 nan 8.270 nan 0.000 0.464 315 L N 0.351 121.615 121.223 0.069 0.000 2.381 315 L HA 0.347 4.687 4.340 0.000 0.000 0.274 315 L C -1.319 175.630 176.870 0.132 0.000 0.988 315 L CA -0.311 54.600 54.840 0.118 0.000 0.824 315 L CB 2.063 44.218 42.059 0.161 0.000 1.263 315 L HN -0.182 nan 8.230 nan 0.000 0.410 316 E N 4.805 125.098 120.200 0.154 0.000 2.218 316 E HA 0.618 4.968 4.350 0.000 0.000 0.263 316 E C -1.752 174.989 176.600 0.234 0.000 0.879 316 E CA -0.540 55.933 56.400 0.122 0.000 0.762 316 E CB 1.308 31.049 29.700 0.069 0.000 1.166 316 E HN 0.480 nan 8.360 nan 0.000 0.415 317 F N 1.290 121.256 119.950 0.026 0.000 2.807 317 F HA 0.611 5.138 4.527 0.000 0.000 0.316 317 F C -1.800 173.978 175.800 -0.037 0.000 1.162 317 F CA -0.983 57.021 58.000 0.006 0.000 0.910 317 F CB 1.068 40.072 39.000 0.007 0.000 1.314 317 F HN 0.293 nan 8.300 nan 0.000 0.454 318 R N 1.319 121.852 120.500 0.055 0.000 2.836 318 R HA 0.974 5.314 4.340 0.000 0.000 0.269 318 R C -1.654 174.566 176.300 -0.134 0.000 1.010 318 R CA -1.290 54.694 56.100 -0.194 0.000 0.930 318 R CB 2.278 32.572 30.300 -0.010 0.000 1.218 318 R HN 1.227 nan 8.270 nan 0.000 0.473 319 A N 1.272 123.847 122.820 -0.408 0.000 2.590 319 A HA 0.514 4.834 4.320 0.000 0.000 0.296 319 A C -1.791 175.599 177.584 -0.324 0.000 1.050 319 A CA -0.610 51.209 52.037 -0.363 0.000 0.697 319 A CB 1.423 20.243 19.000 -0.300 0.000 1.277 319 A HN 0.699 nan 8.150 nan 0.000 0.411 320 I N 2.476 122.893 120.570 -0.256 0.000 2.439 320 I HA 0.657 4.827 4.170 0.000 0.000 0.285 320 I C -1.697 174.166 176.117 -0.424 0.000 1.021 320 I CA -0.920 60.171 61.300 -0.348 0.000 1.091 320 I CB 0.793 38.526 38.000 -0.445 0.000 1.242 320 I HN 0.620 nan 8.210 nan 0.000 0.439 321 L N 7.187 128.124 121.223 -0.476 0.000 2.342 321 L HA 0.607 4.947 4.340 0.000 0.000 0.271 321 L C -1.282 175.234 176.870 -0.590 0.000 1.008 321 L CA -0.697 53.916 54.840 -0.377 0.000 0.818 321 L CB 1.956 43.940 42.059 -0.125 0.000 1.296 321 L HN 0.453 nan 8.230 nan 0.000 0.427 322 F N 1.954 121.868 119.950 -0.059 0.000 2.551 322 F HA 0.554 5.081 4.527 0.000 0.000 0.316 322 F C -0.325 175.402 175.800 -0.121 0.000 1.089 322 F CA -0.580 57.334 58.000 -0.143 0.000 0.915 322 F CB 1.927 40.749 39.000 -0.297 0.000 1.186 322 F HN 0.112 nan 8.300 nan 0.000 0.456 323 I N 4.690 125.345 120.570 0.141 0.000 2.382 323 I HA 0.395 4.565 4.170 0.000 0.000 0.285 323 I C -2.411 173.810 176.117 0.173 0.000 1.007 323 I CA -2.322 59.091 61.300 0.188 0.000 1.142 323 I CB 1.448 39.641 38.000 0.322 0.000 1.289 323 I HN 0.267 nan 8.210 nan 0.000 0.453 324 P HA 0.131 nan 4.420 nan 0.000 0.269 324 P C 0.207 177.695 177.300 0.314 0.000 1.209 324 P CA -0.256 62.981 63.100 0.228 0.000 0.776 324 P CB 0.677 32.591 31.700 0.358 0.000 0.876 325 K N 1.484 121.991 120.400 0.178 0.000 2.362 325 K HA -0.066 4.254 4.320 0.000 0.000 0.200 325 K C 0.415 177.074 176.600 0.098 0.000 1.046 325 K CA 1.152 57.530 56.287 0.152 0.000 0.952 325 K CB -0.015 32.526 32.500 0.067 0.000 0.753 325 K HN 0.470 nan 8.250 nan 0.000 0.466 326 R N -1.174 119.361 120.500 0.059 0.000 2.680 326 R HA 0.454 4.794 4.340 0.000 0.000 0.269 326 R C -1.171 175.071 176.300 -0.097 0.000 1.026 326 R CA -0.763 55.270 56.100 -0.112 0.000 0.889 326 R CB 1.358 31.594 30.300 -0.107 0.000 1.241 326 R HN -0.063 nan 8.270 nan 0.000 0.463 327 A N 2.332 124.928 122.820 -0.374 0.000 2.346 327 A HA 0.516 4.836 4.320 0.000 0.000 0.255 327 A C -1.897 175.667 177.584 -0.033 0.000 1.113 327 A CA -0.576 51.328 52.037 -0.222 0.000 0.798 327 A CB -0.334 18.405 19.000 -0.435 0.000 1.073 327 A HN 0.625 nan 8.150 nan 0.000 0.502 328 P HA 0.301 nan 4.420 nan 0.000 0.348 328 P C 0.814 178.192 177.300 0.131 0.000 1.245 328 P CA -0.462 62.708 63.100 0.117 0.000 0.789 328 P CB 0.343 32.148 31.700 0.174 0.000 1.739 329 F N 0.597 120.580 119.950 0.055 0.000 2.154 329 F HA -0.137 4.390 4.527 0.000 0.000 0.301 329 F C 0.720 176.533 175.800 0.022 0.000 1.087 329 F CA 1.838 59.864 58.000 0.042 0.000 1.274 329 F CB -0.281 38.748 39.000 0.048 0.000 1.009 329 F HN 0.178 nan 8.300 nan 0.000 0.485 338 K N 1.172 121.604 120.400 0.053 0.000 3.257 338 K HA 0.222 4.542 4.320 0.000 0.000 0.196 338 K C -0.400 176.228 176.600 0.047 0.000 1.089 338 K CA -0.276 56.044 56.287 0.056 0.000 0.959 338 K CB 0.596 33.125 32.500 0.048 0.000 0.719 338 K HN 0.028 nan 8.250 nan 0.000 0.446 339 N N 2.018 120.745 118.700 0.046 0.000 2.814 339 N HA 0.016 4.756 4.740 0.000 0.000 0.304 339 N C -0.557 174.983 175.510 0.049 0.000 1.211 339 N CA 0.518 53.593 53.050 0.041 0.000 1.158 339 N CB -0.145 38.360 38.487 0.029 0.000 1.458 339 N HN 0.350 nan 8.380 nan 0.000 0.519 340 N N 0.091 118.821 118.700 0.050 0.000 3.102 340 N HA 0.436 5.176 4.740 0.000 0.000 0.299 340 N C -0.539 174.999 175.510 0.048 0.000 1.482 340 N CA -0.963 52.119 53.050 0.053 0.000 0.785 340 N CB 1.490 40.006 38.487 0.048 0.000 1.680 340 N HN -0.046 nan 8.380 nan 0.000 0.594 341 I N 0.753 121.350 120.570 0.044 0.000 3.008 341 I HA -0.278 3.892 4.170 0.000 0.000 0.126 341 I C -0.453 175.696 176.117 0.053 0.000 0.913 341 I CA 1.153 62.472 61.300 0.032 0.000 2.774 341 I CB -1.372 36.619 38.000 -0.015 0.000 0.791 341 I HN 0.593 nan 8.210 nan 0.000 0.349 342 K N 5.987 126.450 120.400 0.106 0.000 2.258 342 K HA 0.493 4.813 4.320 0.000 0.000 0.284 342 K C -0.158 176.534 176.600 0.153 0.000 1.051 342 K CA -0.884 55.521 56.287 0.197 0.000 0.923 342 K CB 1.627 34.352 32.500 0.374 0.000 1.046 342 K HN 0.334 nan 8.250 nan 0.000 0.474 343 L N 4.609 125.845 121.223 0.022 0.000 2.265 343 L HA 0.341 4.681 4.340 0.000 0.000 0.289 343 L C -1.463 175.367 176.870 -0.067 0.000 1.033 343 L CA -0.163 54.661 54.840 -0.027 0.000 0.814 343 L CB 0.153 42.139 42.059 -0.121 0.000 1.203 343 L HN 0.475 nan 8.230 nan 0.000 0.423 344 Y N 3.333 123.589 120.300 -0.074 0.000 2.528 344 Y HA 0.741 5.291 4.550 0.000 0.000 0.335 344 Y C -0.387 175.523 175.900 0.017 0.000 1.093 344 Y CA -1.000 57.115 58.100 0.025 0.000 1.134 344 Y CB 2.286 40.817 38.460 0.118 0.000 1.253 344 Y HN 0.219 nan 8.280 nan 0.000 0.478 345 V N 2.971 123.006 119.914 0.203 0.000 2.524 345 V HA 0.354 4.474 4.120 0.000 0.000 0.297 345 V C -0.460 175.731 176.094 0.162 0.000 1.035 345 V CA -1.348 61.031 62.300 0.131 0.000 0.867 345 V CB 1.406 33.258 31.823 0.049 0.000 1.004 345 V HN 0.817 nan 8.190 nan 0.000 0.426 346 R N 3.337 123.935 120.500 0.164 0.000 3.422 346 R HA -0.231 4.109 4.340 0.000 0.000 0.267 346 R C 0.910 177.327 176.300 0.195 0.000 1.074 346 R CA 0.510 56.700 56.100 0.149 0.000 0.718 346 R CB -1.100 29.262 30.300 0.103 0.000 1.157 346 R HN 0.796 nan 8.270 nan 0.000 0.440 347 R N -2.886 117.790 120.500 0.295 0.000 3.922 347 R HA -0.153 4.187 4.340 0.000 0.000 0.447 347 R C -0.278 176.308 176.300 0.477 0.000 1.035 347 R CA 1.627 57.956 56.100 0.381 0.000 1.289 347 R CB -1.366 29.061 30.300 0.211 0.000 1.906 347 R HN 0.253 nan 8.270 nan 0.000 0.540 348 V N 1.897 122.029 119.914 0.363 0.000 2.407 348 V HA 0.351 4.471 4.120 0.000 0.000 0.278 348 V C 0.521 176.746 176.094 0.219 0.000 1.037 348 V CA -0.581 61.889 62.300 0.284 0.000 0.900 348 V CB 1.030 32.942 31.823 0.148 0.000 0.983 348 V HN 0.151 nan 8.190 nan 0.000 0.459 349 F N 5.774 125.668 119.950 -0.094 0.000 2.529 349 F HA 0.274 4.801 4.527 0.000 0.000 0.365 349 F C 0.842 176.478 175.800 -0.275 0.000 1.102 349 F CA -0.039 57.628 58.000 -0.556 0.000 1.271 349 F CB 0.561 39.243 39.000 -0.529 0.000 1.120 349 F HN 0.311 nan 8.300 nan 0.000 0.579 350 I N 2.615 122.546 120.570 -1.066 0.000 3.812 350 I HA 0.144 4.314 4.170 0.000 0.000 0.292 350 I C 0.488 176.034 176.117 -0.952 0.000 1.206 350 I CA 0.704 61.546 61.300 -0.763 0.000 1.370 350 I CB -0.314 37.454 38.000 -0.387 0.000 1.328 350 I HN 0.614 nan 8.210 nan 0.000 0.453 351 T N 1.483 115.339 114.554 -1.163 0.000 3.289 351 T HA 0.169 4.519 4.350 0.000 0.000 0.370 351 T C -1.196 173.279 174.700 -0.374 0.000 1.546 351 T CA -0.466 61.232 62.100 -0.670 0.000 1.144 351 T CB 1.136 69.815 68.868 -0.316 0.000 1.379 351 T HN 0.320 nan 8.240 nan 0.000 0.478 352 D N 2.783 123.169 120.400 -0.023 0.000 2.479 352 D HA 0.107 4.747 4.640 0.000 0.000 0.218 352 D C 0.249 176.588 176.300 0.066 0.000 1.177 352 D CA -0.191 53.894 54.000 0.142 0.000 0.830 352 D CB 0.360 41.361 40.800 0.334 0.000 1.014 352 D HN 0.823 nan 8.370 nan 0.000 0.503 353 E N 0.505 120.712 120.200 0.012 0.000 3.303 353 E HA 0.606 4.956 4.350 0.000 0.000 0.215 353 E C -1.051 175.538 176.600 -0.019 0.000 1.181 353 E CA -1.149 55.256 56.400 0.007 0.000 0.998 353 E CB 1.089 30.799 29.700 0.017 0.000 1.312 353 E HN 0.150 nan 8.360 nan 0.000 0.412 354 A N 2.104 124.911 122.820 -0.021 0.000 2.522 354 A HA 0.315 4.635 4.320 0.000 0.000 0.290 354 A C -0.794 176.775 177.584 -0.025 0.000 1.047 354 A CA -0.793 51.227 52.037 -0.029 0.000 0.935 354 A CB 1.151 20.119 19.000 -0.054 0.000 1.451 354 A HN 0.442 nan 8.150 nan 0.000 0.398 355 E N 1.254 121.447 120.200 -0.012 0.000 3.218 355 E HA 0.527 4.877 4.350 0.000 0.000 0.265 355 E C 0.297 176.886 176.600 -0.018 0.000 1.393 355 E CA 0.904 57.297 56.400 -0.011 0.000 1.160 355 E CB 0.307 30.011 29.700 0.007 0.000 1.272 355 E HN 0.585 nan 8.360 nan 0.000 0.720 356 D N -2.032 118.359 120.400 -0.015 0.000 2.439 356 D HA -0.217 4.423 4.640 0.000 0.000 0.172 356 D C 0.975 177.253 176.300 -0.036 0.000 1.026 356 D CA 1.094 55.085 54.000 -0.014 0.000 1.043 356 D CB -1.191 39.602 40.800 -0.012 0.000 1.098 356 D HN 0.283 nan 8.370 nan 0.000 0.467 357 L N 0.944 122.136 121.223 -0.051 0.000 1.976 357 L HA 0.199 4.539 4.340 0.000 0.000 0.209 357 L C 1.011 177.829 176.870 -0.087 0.000 1.071 357 L CA 1.876 56.672 54.840 -0.074 0.000 0.746 357 L CB -0.162 41.851 42.059 -0.076 0.000 0.890 357 L HN 0.410 nan 8.230 nan 0.000 0.432 358 I N 0.237 120.751 120.570 -0.094 0.000 2.693 358 I HA 0.401 4.571 4.170 0.000 0.000 0.303 358 I C -2.285 173.755 176.117 -0.128 0.000 1.025 358 I CA -2.662 58.559 61.300 -0.132 0.000 1.086 358 I CB 2.006 39.905 38.000 -0.169 0.000 1.268 358 I HN 0.014 nan 8.210 nan 0.000 0.440 359 P HA 0.004 nan 4.420 nan 0.000 0.265 359 P C 0.193 177.398 177.300 -0.158 0.000 1.193 359 P CA 0.120 63.153 63.100 -0.112 0.000 0.765 359 P CB 0.462 32.127 31.700 -0.057 0.000 0.823 360 E N 5.100 125.318 120.200 0.030 0.000 2.147 360 E HA -0.221 4.129 4.350 0.000 0.000 0.199 360 E C 1.694 178.383 176.600 0.149 0.000 1.005 360 E CA 1.815 58.268 56.400 0.088 0.000 0.810 360 E CB -1.374 28.413 29.700 0.145 0.000 0.736 360 E HN 0.709 nan 8.360 nan 0.000 0.460 361 W N 1.001 122.387 121.300 0.144 0.000 2.538 361 W HA 0.060 4.720 4.660 0.000 0.000 0.254 361 W C 1.275 177.958 176.519 0.273 0.000 1.249 361 W CA 0.130 57.590 57.345 0.191 0.000 1.253 361 W CB -0.806 28.771 29.460 0.194 0.000 1.130 361 W HN -0.036 nan 8.180 nan 0.000 0.618 362 L N 2.336 123.361 121.223 -0.330 0.000 2.607 362 L HA -0.032 4.308 4.340 0.000 0.000 0.228 362 L C 2.668 179.412 176.870 -0.210 0.000 1.123 362 L CA 0.640 55.237 54.840 -0.404 0.000 0.890 362 L CB -0.392 41.212 42.059 -0.758 0.000 1.103 362 L HN -0.054 nan 8.230 nan 0.000 0.468 363 S N 0.947 116.659 115.700 0.020 0.000 2.461 363 S HA -0.266 4.204 4.470 0.000 0.000 0.249 363 S C 1.606 176.289 174.600 0.138 0.000 1.012 363 S CA 1.549 59.793 58.200 0.073 0.000 0.982 363 S CB -0.853 62.430 63.200 0.137 0.000 0.764 363 S HN 0.612 nan 8.310 nan 0.000 0.506 364 F N 0.878 120.838 119.950 0.017 0.000 2.797 364 F HA 0.540 5.067 4.527 0.000 0.000 0.302 364 F C 0.261 176.063 175.800 0.004 0.000 1.130 364 F CA -1.123 56.900 58.000 0.037 0.000 1.387 364 F CB -0.695 38.327 39.000 0.036 0.000 1.107 364 F HN -0.041 nan 8.300 nan 0.000 0.577 365 V N 2.656 122.239 119.914 -0.552 0.000 2.508 365 V HA 0.186 4.306 4.120 0.000 0.000 0.281 365 V C 0.082 176.123 176.094 -0.087 0.000 1.041 365 V CA -0.567 61.500 62.300 -0.388 0.000 1.016 365 V CB 0.701 32.270 31.823 -0.423 0.000 0.984 365 V HN 0.209 nan 8.190 nan 0.000 0.478 366 K N 2.772 123.211 120.400 0.065 0.000 2.208 366 K HA 0.859 5.179 4.320 0.000 0.000 0.247 366 K C 0.283 177.034 176.600 0.252 0.000 0.953 366 K CA -0.063 56.326 56.287 0.170 0.000 0.837 366 K CB 2.194 34.857 32.500 0.272 0.000 1.131 366 K HN 0.955 nan 8.250 nan 0.000 0.431 367 G N -0.162 108.765 108.800 0.211 0.000 2.368 367 G HA2 0.235 4.195 3.960 0.000 0.000 0.269 367 G HA3 0.235 4.195 3.960 0.000 0.000 0.269 367 G C -1.878 173.089 174.900 0.112 0.000 1.291 367 G CA -0.757 44.480 45.100 0.230 0.000 0.903 367 G HN 0.382 nan 8.290 nan 0.000 0.483 368 V N -0.505 119.419 119.914 0.015 0.000 2.841 368 V HA 0.754 4.874 4.120 0.000 0.000 0.310 368 V C -0.511 175.425 176.094 -0.263 0.000 1.090 368 V CA -0.715 61.489 62.300 -0.159 0.000 0.930 368 V CB 1.875 33.421 31.823 -0.463 0.000 1.014 368 V HN 0.871 nan 8.190 nan 0.000 0.425 369 V N 2.565 122.355 119.914 -0.207 0.000 2.531 369 V HA 0.535 4.655 4.120 0.000 0.000 0.301 369 V C -1.086 174.940 176.094 -0.114 0.000 1.034 369 V CA -0.421 61.791 62.300 -0.145 0.000 0.865 369 V CB 1.960 33.721 31.823 -0.105 0.000 0.995 369 V HN 0.898 nan 8.190 nan 0.000 0.424 370 D N 2.714 123.076 120.400 -0.064 0.000 2.481 370 D HA 0.374 5.014 4.640 0.000 0.000 0.246 370 D C -0.714 175.686 176.300 0.166 0.000 1.109 370 D CA 0.062 54.095 54.000 0.056 0.000 0.845 370 D CB 2.160 43.004 40.800 0.074 0.000 1.160 370 D HN 0.491 nan 8.370 nan 0.000 0.534 371 S N 3.292 119.076 115.700 0.140 0.000 2.474 371 S HA 0.184 4.654 4.470 0.000 0.000 0.321 371 S C 1.101 175.778 174.600 0.128 0.000 1.080 371 S CA -0.516 57.771 58.200 0.145 0.000 1.106 371 S CB 1.126 64.358 63.200 0.054 0.000 0.984 371 S HN 0.322 nan 8.310 nan 0.000 0.464 372 E N 3.229 123.511 120.200 0.136 0.000 2.051 372 E HA -0.071 4.279 4.350 0.000 0.000 0.192 372 E C 0.334 176.981 176.600 0.078 0.000 0.991 372 E CA 1.295 57.755 56.400 0.101 0.000 0.799 372 E CB -0.123 29.630 29.700 0.087 0.000 0.748 372 E HN 0.741 nan 8.360 nan 0.000 0.449 373 D N -0.059 120.388 120.400 0.078 0.000 2.398 373 D HA 0.227 4.867 4.640 0.000 0.000 0.264 373 D C 0.502 176.826 176.300 0.040 0.000 1.263 373 D CA -0.494 53.538 54.000 0.054 0.000 1.037 373 D CB 0.497 41.331 40.800 0.057 0.000 1.101 373 D HN -0.138 nan 8.370 nan 0.000 0.551 374 L N -0.306 120.930 121.223 0.021 0.000 1.714 374 L HA -0.117 4.223 4.340 0.000 0.000 0.484 374 L C -2.434 174.439 176.870 0.006 0.000 1.002 374 L CA -0.470 54.373 54.840 0.005 0.000 1.207 374 L CB -1.132 40.924 42.059 -0.005 0.000 1.513 374 L HN 0.368 nan 8.230 nan 0.000 0.810 375 P HA 0.152 nan 4.420 nan 0.000 0.272 375 P C 0.843 178.138 177.300 -0.008 0.000 1.230 375 P CA -0.189 62.910 63.100 -0.002 0.000 0.788 375 P CB 0.579 32.275 31.700 -0.007 0.000 0.949 376 L N 0.623 121.843 121.223 -0.005 0.000 2.591 376 L HA 0.056 4.396 4.340 0.000 0.000 0.228 376 L C 1.008 177.863 176.870 -0.026 0.000 1.133 376 L CA 0.326 55.159 54.840 -0.011 0.000 0.880 376 L CB -0.622 41.439 42.059 0.003 0.000 1.033 376 L HN 0.446 nan 8.230 nan 0.000 0.450 377 N N 0.352 119.037 118.700 -0.024 0.000 2.990 377 N HA 0.259 5.000 4.740 0.000 0.000 0.288 377 N C -0.655 174.834 175.510 -0.035 0.000 1.624 377 N CA -0.244 52.789 53.050 -0.029 0.000 0.961 377 N CB 0.201 38.677 38.487 -0.018 0.000 1.259 377 N HN 0.109 nan 8.380 nan 0.000 0.489 383 L N 0.277 121.480 121.223 -0.033 0.000 2.071 383 L HA -0.087 4.253 4.340 0.000 0.000 0.201 383 L C 3.010 179.858 176.870 -0.036 0.000 1.076 383 L CA 2.174 56.989 54.840 -0.041 0.000 0.755 383 L CB 0.060 42.089 42.059 -0.050 0.000 0.915 383 L HN 0.853 nan 8.230 nan 0.000 0.445 384 Q N -1.107 118.677 119.800 -0.027 0.000 2.234 384 Q HA -0.298 4.042 4.340 0.000 0.000 0.206 384 Q C 1.839 177.829 176.000 -0.017 0.000 0.980 384 Q CA 1.473 57.264 55.803 -0.020 0.000 0.869 384 Q CB -0.310 28.423 28.738 -0.009 0.000 0.912 384 Q HN 0.328 nan 8.270 nan 0.000 0.436 385 Q N 1.283 121.073 119.800 -0.016 0.000 2.424 385 Q HA 0.093 4.433 4.340 0.000 0.000 0.204 385 Q C -0.377 175.614 176.000 -0.015 0.000 0.933 385 Q CA 0.185 55.981 55.803 -0.012 0.000 0.929 385 Q CB 0.078 28.811 28.738 -0.009 0.000 1.037 385 Q HN 0.461 nan 8.270 nan 0.000 0.511 386 N N 0.362 119.049 118.700 -0.022 0.000 2.447 386 N HA -0.068 4.672 4.740 0.000 0.000 0.263 386 N C 0.792 176.288 175.510 -0.023 0.000 1.226 386 N CA -0.030 53.005 53.050 -0.024 0.000 0.906 386 N CB 0.675 39.142 38.487 -0.032 0.000 1.060 386 N HN -0.160 nan 8.380 nan 0.000 0.468 387 K N 4.958 125.348 120.400 -0.016 0.000 2.009 387 K HA -0.087 4.233 4.320 0.000 0.000 0.210 387 K C 1.421 178.010 176.600 -0.019 0.000 1.049 387 K CA 1.518 57.796 56.287 -0.014 0.000 0.929 387 K CB -0.390 32.106 32.500 -0.007 0.000 0.714 387 K HN 0.645 nan 8.250 nan 0.000 0.440 388 I N 0.825 121.384 120.570 -0.019 0.000 2.087 388 I HA -0.313 3.857 4.170 0.000 0.000 0.240 388 I C 2.374 178.460 176.117 -0.052 0.000 1.054 388 I CA 1.743 63.029 61.300 -0.024 0.000 1.311 388 I CB -1.043 36.946 38.000 -0.019 0.000 1.024 388 I HN 0.342 nan 8.210 nan 0.000 0.402 389 M N 1.121 120.683 119.600 -0.062 0.000 2.108 389 M HA -0.253 4.227 4.480 0.000 0.000 0.257 389 M C 2.144 178.393 176.300 -0.086 0.000 1.071 389 M CA 1.893 57.139 55.300 -0.090 0.000 1.093 389 M CB -0.601 31.954 32.600 -0.075 0.000 1.345 389 M HN 0.086 nan 8.290 nan 0.000 0.403 390 K N -1.208 119.160 120.400 -0.053 0.000 2.032 390 K HA -0.157 4.163 4.320 0.000 0.000 0.209 390 K C 1.818 178.393 176.600 -0.042 0.000 1.048 390 K CA 1.848 58.111 56.287 -0.039 0.000 0.927 390 K CB -0.591 31.897 32.500 -0.020 0.000 0.712 390 K HN 0.275 nan 8.250 nan 0.000 0.441 391 V N 1.762 121.654 119.914 -0.038 0.000 2.343 391 V HA -0.248 3.872 4.120 0.000 0.000 0.247 391 V C 2.152 178.215 176.094 -0.052 0.000 1.051 391 V CA 1.680 63.966 62.300 -0.024 0.000 1.036 391 V CB -0.441 31.381 31.823 -0.001 0.000 0.654 391 V HN 0.290 nan 8.190 nan 0.000 0.451 392 I N -0.469 120.018 120.570 -0.138 0.000 2.315 392 I HA -0.229 3.941 4.170 0.000 0.000 0.248 392 I C 2.730 178.703 176.117 -0.241 0.000 1.117 392 I CA 1.554 62.656 61.300 -0.330 0.000 1.404 392 I CB -0.470 37.198 38.000 -0.554 0.000 1.071 392 I HN 0.222 nan 8.210 nan 0.000 0.419 393 R N 1.419 121.825 120.500 -0.157 0.000 2.080 393 R HA -0.182 4.158 4.340 0.000 0.000 0.236 393 R C 2.354 178.615 176.300 -0.065 0.000 1.137 393 R CA 1.452 57.486 56.100 -0.111 0.000 0.943 393 R CB -0.012 30.241 30.300 -0.078 0.000 0.846 393 R HN 0.204 nan 8.270 nan 0.000 0.431 394 K N 0.564 120.942 120.400 -0.036 0.000 2.009 394 K HA -0.184 4.136 4.320 0.000 0.000 0.210 394 K C 1.895 178.492 176.600 -0.005 0.000 1.049 394 K CA 1.273 57.556 56.287 -0.006 0.000 0.929 394 K CB -0.744 31.759 32.500 0.005 0.000 0.714 394 K HN 0.306 nan 8.250 nan 0.000 0.440 395 N N 1.349 120.060 118.700 0.018 0.000 2.061 395 N HA -0.164 4.576 4.740 0.000 0.000 0.193 395 N C 1.965 177.504 175.510 0.050 0.000 1.030 395 N CA 1.244 54.338 53.050 0.073 0.000 0.856 395 N CB -0.195 38.440 38.487 0.246 0.000 1.023 395 N HN 0.176 nan 8.380 nan 0.000 0.424 396 I N 0.354 120.966 120.570 0.069 0.000 2.286 396 I HA -0.231 3.939 4.170 0.000 0.000 0.248 396 I C 2.206 178.269 176.117 -0.090 0.000 1.115 396 I CA 0.572 61.911 61.300 0.064 0.000 1.392 396 I CB -0.079 37.943 38.000 0.036 0.000 1.065 396 I HN -0.051 nan 8.210 nan 0.000 0.418 397 V N 0.920 120.776 119.914 -0.096 0.000 2.343 397 V HA -0.290 3.830 4.120 0.000 0.000 0.247 397 V C 2.381 178.395 176.094 -0.134 0.000 1.051 397 V CA 1.840 64.067 62.300 -0.121 0.000 1.036 397 V CB -0.643 31.172 31.823 -0.014 0.000 0.654 397 V HN 0.406 nan 8.190 nan 0.000 0.451 398 K N -0.202 120.135 120.400 -0.104 0.000 2.032 398 K HA -0.194 4.126 4.320 0.000 0.000 0.209 398 K C 2.304 178.766 176.600 -0.229 0.000 1.048 398 K CA 1.269 57.481 56.287 -0.126 0.000 0.927 398 K CB -0.285 32.153 32.500 -0.104 0.000 0.712 398 K HN 0.242 nan 8.250 nan 0.000 0.441 399 K N 1.172 121.387 120.400 -0.308 0.000 2.032 399 K HA -0.120 4.200 4.320 0.000 0.000 0.209 399 K C 2.198 178.561 176.600 -0.395 0.000 1.048 399 K CA 1.348 57.365 56.287 -0.449 0.000 0.927 399 K CB -0.529 31.491 32.500 -0.799 0.000 0.712 399 K HN 0.167 nan 8.250 nan 0.000 0.441 400 L N 0.578 121.547 121.223 -0.423 0.000 2.083 400 L HA -0.141 4.199 4.340 0.000 0.000 0.209 400 L C 2.389 178.602 176.870 -1.095 0.000 1.083 400 L CA 0.903 55.335 54.840 -0.679 0.000 0.752 400 L CB -0.354 41.282 42.059 -0.706 0.000 0.899 400 L HN 0.102 nan 8.230 nan 0.000 0.433 401 I N -0.546 119.582 120.570 -0.736 0.000 2.226 401 I HA -0.265 3.905 4.170 0.000 0.000 0.245 401 I C 2.425 178.387 176.117 -0.259 0.000 1.100 401 I CA 1.241 62.269 61.300 -0.454 0.000 1.374 401 I CB -0.344 37.597 38.000 -0.097 0.000 1.057 401 I HN 0.302 nan 8.210 nan 0.000 0.413 402 E N 1.142 121.192 120.200 -0.250 0.000 2.038 402 E HA -0.262 4.088 4.350 0.000 0.000 0.195 402 E C 2.377 178.859 176.600 -0.197 0.000 1.000 402 E CA 1.497 57.793 56.400 -0.174 0.000 0.803 402 E CB -0.243 29.352 29.700 -0.175 0.000 0.750 402 E HN 0.525 nan 8.360 nan 0.000 0.448 403 A N 1.361 124.010 122.820 -0.286 0.000 1.873 403 A HA -0.213 4.107 4.320 0.000 0.000 0.218 403 A C 1.958 179.300 177.584 -0.403 0.000 1.193 403 A CA 1.486 53.273 52.037 -0.418 0.000 0.629 403 A CB -0.870 17.906 19.000 -0.373 0.000 0.826 403 A HN 0.170 nan 8.150 nan 0.000 0.447 404 F N 0.389 120.123 119.950 -0.360 0.000 2.087 404 F HA -0.242 4.285 4.527 0.000 0.000 0.299 404 F C 2.184 177.842 175.800 -0.237 0.000 1.100 404 F CA 1.256 59.044 58.000 -0.352 0.000 1.226 404 F CB -1.638 37.332 39.000 -0.050 0.000 0.983 404 F HN 0.355 nan 8.300 nan 0.000 0.479 405 N N -0.465 118.256 118.700 0.035 0.000 2.205 405 N HA -0.203 4.537 4.740 0.000 0.000 0.186 405 N C 1.838 177.297 175.510 -0.086 0.000 1.015 405 N CA 1.025 54.060 53.050 -0.025 0.000 0.862 405 N CB -0.202 38.270 38.487 -0.024 0.000 0.986 405 N HN 0.406 nan 8.380 nan 0.000 0.429 406 E N 0.843 120.963 120.200 -0.133 0.000 2.072 406 E HA -0.093 4.257 4.350 0.000 0.000 0.190 406 E C 1.827 178.366 176.600 -0.102 0.000 0.982 406 E CA 0.633 56.973 56.400 -0.100 0.000 0.803 406 E CB 0.114 29.777 29.700 -0.062 0.000 0.755 406 E HN 0.319 nan 8.360 nan 0.000 0.453 407 I N 1.048 121.482 120.570 -0.227 0.000 2.264 407 I HA -0.273 3.897 4.170 0.000 0.000 0.248 407 I C 2.492 178.638 176.117 0.047 0.000 1.111 407 I CA 1.041 62.281 61.300 -0.099 0.000 1.382 407 I CB -0.306 37.542 38.000 -0.254 0.000 1.060 407 I HN 0.148 nan 8.210 nan 0.000 0.418 408 A N 0.312 123.101 122.820 -0.052 0.000 2.024 408 A HA -0.194 4.126 4.320 0.000 0.000 0.220 408 A C 2.151 179.594 177.584 -0.235 0.000 1.164 408 A CA 1.448 53.264 52.037 -0.368 0.000 0.643 408 A CB -0.394 18.294 19.000 -0.520 0.000 0.806 408 A HN 0.356 nan 8.150 nan 0.000 0.451 409 E N 0.522 120.660 120.200 -0.103 0.000 2.204 409 E HA -0.104 4.246 4.350 0.000 0.000 0.194 409 E C 0.149 176.743 176.600 -0.012 0.000 0.989 409 E CA 0.565 56.931 56.400 -0.056 0.000 0.824 409 E CB -0.187 29.501 29.700 -0.019 0.000 0.756 409 E HN 0.642 nan 8.360 nan 0.000 0.477 410 D N 0.481 120.900 120.400 0.032 0.000 2.329 410 D HA 0.045 4.685 4.640 0.000 0.000 0.232 410 D C 1.001 177.366 176.300 0.110 0.000 1.088 410 D CA -0.053 53.992 54.000 0.075 0.000 0.835 410 D CB 1.452 42.317 40.800 0.108 0.000 1.078 410 D HN -0.155 nan 8.370 nan 0.000 0.495 411 S N 3.674 119.426 115.700 0.087 0.000 2.398 411 S HA -0.236 4.234 4.470 0.000 0.000 0.220 411 S C 1.579 176.275 174.600 0.161 0.000 1.038 411 S CA 1.340 59.607 58.200 0.112 0.000 1.080 411 S CB -0.234 63.011 63.200 0.075 0.000 1.039 411 S HN 0.599 nan 8.310 nan 0.000 0.419 412 E N 0.799 121.074 120.200 0.125 0.000 2.114 412 E HA -0.245 4.105 4.350 0.000 0.000 0.199 412 E C 2.240 178.930 176.600 0.149 0.000 1.008 412 E CA 1.767 58.239 56.400 0.121 0.000 0.810 412 E CB -0.572 29.186 29.700 0.096 0.000 0.739 412 E HN 0.782 nan 8.360 nan 0.000 0.456 413 Q N -1.018 118.884 119.800 0.170 0.000 2.046 413 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 413 Q C 2.234 178.388 176.000 0.257 0.000 0.975 413 Q CA 1.425 57.346 55.803 0.195 0.000 0.836 413 Q CB -0.273 28.579 28.738 0.190 0.000 0.896 413 Q HN 0.305 nan 8.270 nan 0.000 0.428 414 F N 1.225 121.250 119.950 0.124 0.000 2.216 414 F HA -0.202 4.325 4.527 0.000 0.000 0.300 414 F C 2.277 178.213 175.800 0.227 0.000 1.085 414 F CA 1.208 59.312 58.000 0.173 0.000 1.326 414 F CB 0.093 39.149 39.000 0.094 0.000 1.027 414 F HN 0.153 nan 8.300 nan 0.000 0.497 415 E N 1.372 121.690 120.200 0.195 0.000 2.049 415 E HA -0.264 4.086 4.350 0.000 0.000 0.198 415 E C 2.023 178.643 176.600 0.032 0.000 1.007 415 E CA 1.963 58.425 56.400 0.103 0.000 0.809 415 E CB -0.196 29.573 29.700 0.114 0.000 0.749 415 E HN 0.494 nan 8.360 nan 0.000 0.450 416 K N -0.326 120.114 120.400 0.067 0.000 1.973 416 K HA -0.167 4.153 4.320 0.000 0.000 0.212 416 K C 2.297 178.906 176.600 0.015 0.000 1.047 416 K CA 1.482 57.793 56.287 0.040 0.000 0.937 416 K CB -0.705 31.852 32.500 0.095 0.000 0.721 416 K HN 0.094 nan 8.250 nan 0.000 0.440 417 F N 1.346 121.269 119.950 -0.045 0.000 2.087 417 F HA -0.337 4.190 4.527 0.000 0.000 0.299 417 F C 2.359 178.060 175.800 -0.166 0.000 1.100 417 F CA 1.581 59.574 58.000 -0.011 0.000 1.226 417 F CB -0.474 38.495 39.000 -0.052 0.000 0.983 417 F HN 0.053 nan 8.300 nan 0.000 0.479 418 Y N 0.323 120.319 120.300 -0.508 0.000 2.133 418 Y HA -0.149 4.401 4.550 0.000 0.000 0.287 418 Y C 2.868 178.494 175.900 -0.457 0.000 1.134 418 Y CA 1.916 59.648 58.100 -0.614 0.000 1.133 418 Y CB -1.073 36.978 38.460 -0.681 0.000 0.987 418 Y HN 0.036 nan 8.280 nan 0.000 0.502 419 S N -0.406 115.115 115.700 -0.298 0.000 2.420 419 S HA -0.253 4.217 4.470 0.000 0.000 0.237 419 S C 1.994 176.296 174.600 -0.496 0.000 1.023 419 S CA 1.145 59.148 58.200 -0.328 0.000 0.991 419 S CB -0.578 62.516 63.200 -0.177 0.000 0.792 419 S HN 0.600 nan 8.310 nan 0.000 0.488 420 A N -0.864 121.567 122.820 -0.650 0.000 2.014 420 A HA 0.363 4.683 4.320 0.000 0.000 0.210 420 A C 1.219 177.921 177.584 -1.471 0.000 1.188 420 A CA 0.337 51.754 52.037 -1.032 0.000 0.731 420 A CB -0.085 18.205 19.000 -1.183 0.000 0.858 420 A HN 0.517 nan 8.150 nan 0.000 0.464 421 F N -0.005 119.431 119.950 -0.857 0.000 2.688 421 F HA 0.091 4.618 4.527 0.000 0.000 0.310 421 F C 2.223 177.553 175.800 -0.784 0.000 1.098 421 F CA 0.384 57.812 58.000 -0.953 0.000 1.228 421 F CB 0.240 38.375 39.000 -1.441 0.000 1.042 421 F HN 0.231 nan 8.300 nan 0.000 0.557 422 S N 0.799 116.014 115.700 -0.807 0.000 2.381 422 S HA -0.359 4.111 4.470 0.000 0.000 0.230 422 S C 2.166 176.544 174.600 -0.370 0.000 1.052 422 S CA 1.733 59.436 58.200 -0.827 0.000 1.068 422 S CB -0.526 61.908 63.200 -1.276 0.000 0.918 422 S HN 0.450 nan 8.310 nan 0.000 0.448 423 K N 1.511 121.724 120.400 -0.312 0.000 2.152 423 K HA -0.161 4.159 4.320 0.000 0.000 0.206 423 K C 1.783 178.361 176.600 -0.037 0.000 1.048 423 K CA 1.718 57.915 56.287 -0.149 0.000 0.933 423 K CB -0.439 31.970 32.500 -0.152 0.000 0.721 423 K HN 0.530 nan 8.250 nan 0.000 0.447 424 N N 0.659 119.349 118.700 -0.018 0.000 2.106 424 N HA -0.113 4.627 4.740 0.000 0.000 0.188 424 N C 1.745 177.416 175.510 0.268 0.000 1.029 424 N CA 1.244 54.419 53.050 0.209 0.000 0.848 424 N CB -0.044 38.585 38.487 0.237 0.000 1.007 424 N HN 0.092 nan 8.380 nan 0.000 0.423 425 I N 1.498 122.153 120.570 0.142 0.000 2.208 425 I HA -0.265 3.905 4.170 0.000 0.000 0.245 425 I C 1.769 177.887 176.117 0.000 0.000 1.097 425 I CA 1.508 62.888 61.300 0.132 0.000 1.363 425 I CB -0.941 37.153 38.000 0.156 0.000 1.051 425 I HN 0.215 nan 8.210 nan 0.000 0.413 426 K N 0.557 120.978 120.400 0.035 0.000 2.057 426 K HA -0.110 4.210 4.320 0.000 0.000 0.207 426 K C 2.215 178.852 176.600 0.061 0.000 1.049 426 K CA 1.059 57.388 56.287 0.070 0.000 0.931 426 K CB -0.231 32.335 32.500 0.109 0.000 0.714 426 K HN 0.259 nan 8.250 nan 0.000 0.440 427 L N 0.138 121.397 121.223 0.060 0.000 2.093 427 L HA -0.112 4.228 4.340 0.000 0.000 0.208 427 L C 2.562 179.271 176.870 -0.268 0.000 1.085 427 L CA 1.337 56.234 54.840 0.096 0.000 0.755 427 L CB -0.783 41.387 42.059 0.184 0.000 0.904 427 L HN 0.345 nan 8.230 nan 0.000 0.435 428 G N -0.460 107.886 108.800 -0.755 0.000 2.421 428 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 428 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 428 G C 1.615 176.066 174.900 -0.748 0.000 1.171 428 G CA 0.823 44.861 45.100 -1.771 0.000 0.775 428 G HN 0.167 nan 8.290 nan 0.000 0.543 429 V N 0.478 120.168 119.914 -0.375 0.000 2.392 429 V HA -0.247 3.873 4.120 0.000 0.000 0.249 429 V C 2.397 178.374 176.094 -0.194 0.000 1.059 429 V CA 2.523 64.707 62.300 -0.193 0.000 1.051 429 V CB -0.536 31.242 31.823 -0.074 0.000 0.658 429 V HN 0.681 nan 8.190 nan 0.000 0.455 430 H N -0.395 118.509 119.070 -0.276 0.000 2.372 430 H HA -0.083 4.473 4.556 0.000 0.000 0.301 430 H C 2.273 177.443 175.328 -0.263 0.000 1.065 430 H CA 1.851 57.698 56.048 -0.336 0.000 1.364 430 H CB 0.271 29.682 29.762 -0.585 0.000 1.406 430 H HN 0.356 nan 8.280 nan 0.000 0.521 431 E N 0.215 120.357 120.200 -0.097 0.000 2.051 431 E HA -0.055 4.295 4.350 0.000 0.000 0.189 431 E C 0.189 176.754 176.600 -0.058 0.000 0.979 431 E CA 0.795 57.179 56.400 -0.026 0.000 0.803 431 E CB 0.188 29.924 29.700 0.060 0.000 0.761 431 E HN 0.327 nan 8.360 nan 0.000 0.451 432 D N -0.259 120.078 120.400 -0.106 0.000 2.393 432 D HA -0.012 4.628 4.640 0.000 0.000 0.232 432 D C 0.722 176.990 176.300 -0.053 0.000 1.192 432 D CA 0.176 54.172 54.000 -0.005 0.000 0.882 432 D CB 1.062 41.912 40.800 0.084 0.000 1.038 432 D HN 0.068 nan 8.370 nan 0.000 0.499 433 T N 2.460 116.985 114.554 -0.048 0.000 2.857 433 T HA -0.211 4.139 4.350 0.000 0.000 0.266 433 T C 1.591 176.267 174.700 -0.039 0.000 1.048 433 T CA 1.496 63.556 62.100 -0.066 0.000 1.139 433 T CB 0.179 69.006 68.868 -0.069 0.000 0.874 433 T HN 0.285 nan 8.240 nan 0.000 0.455 434 Q N 1.562 121.355 119.800 -0.012 0.000 2.050 434 Q HA 0.004 4.344 4.340 0.000 0.000 0.202 434 Q C 1.753 177.753 176.000 0.001 0.000 0.980 434 Q CA 1.815 57.614 55.803 -0.005 0.000 0.840 434 Q CB -0.459 28.285 28.738 0.010 0.000 0.898 434 Q HN 0.528 nan 8.270 nan 0.000 0.424 435 N N 0.006 118.721 118.700 0.025 0.000 2.322 435 N HA 0.033 4.773 4.740 0.000 0.000 0.194 435 N C 1.025 176.553 175.510 0.030 0.000 1.126 435 N CA 0.167 53.244 53.050 0.044 0.000 0.845 435 N CB 0.034 38.586 38.487 0.110 0.000 0.976 435 N HN 0.292 nan 8.380 nan 0.000 0.475 436 R N 1.649 122.142 120.500 -0.012 0.000 2.122 436 R HA -0.188 4.152 4.340 0.000 0.000 0.236 436 R C 2.050 178.356 176.300 0.010 0.000 1.129 436 R CA 2.015 58.095 56.100 -0.032 0.000 0.925 436 R CB -0.272 29.986 30.300 -0.070 0.000 0.850 436 R HN 0.127 nan 8.270 nan 0.000 0.431 437 A N 0.595 123.412 122.820 -0.006 0.000 1.884 437 A HA -0.257 4.063 4.320 0.000 0.000 0.219 437 A C 2.446 180.067 177.584 0.061 0.000 1.197 437 A CA 2.425 54.459 52.037 -0.005 0.000 0.637 437 A CB -1.314 17.627 19.000 -0.099 0.000 0.827 437 A HN 0.653 nan 8.150 nan 0.000 0.450 438 A N -0.480 122.367 122.820 0.044 0.000 1.859 438 A HA -0.128 4.192 4.320 0.000 0.000 0.217 438 A C 2.227 179.907 177.584 0.159 0.000 1.198 438 A CA 1.745 53.832 52.037 0.084 0.000 0.629 438 A CB -0.826 18.215 19.000 0.068 0.000 0.830 438 A HN 0.516 nan 8.150 nan 0.000 0.446 439 L N -0.709 120.611 121.223 0.162 0.000 2.013 439 L HA -0.267 4.073 4.340 0.000 0.000 0.212 439 L C 3.035 180.014 176.870 0.181 0.000 1.073 439 L CA 1.297 56.255 54.840 0.196 0.000 0.753 439 L CB -0.601 41.519 42.059 0.102 0.000 0.890 439 L HN 0.452 nan 8.230 nan 0.000 0.432 440 A N -0.486 122.429 122.820 0.158 0.000 2.131 440 A HA -0.259 4.061 4.320 0.000 0.000 0.220 440 A C 2.309 179.993 177.584 0.166 0.000 1.158 440 A CA 1.822 53.943 52.037 0.141 0.000 0.665 440 A CB -0.476 18.635 19.000 0.186 0.000 0.795 440 A HN 0.346 nan 8.150 nan 0.000 0.460 441 K N -0.616 119.964 120.400 0.300 0.000 2.288 441 K HA 0.144 4.464 4.320 0.000 0.000 0.201 441 K C 1.397 178.074 176.600 0.128 0.000 1.048 441 K CA 0.566 57.018 56.287 0.275 0.000 0.956 441 K CB -0.165 32.484 32.500 0.248 0.000 0.746 441 K HN 0.532 nan 8.250 nan 0.000 0.461 442 L N 0.961 122.294 121.223 0.182 0.000 2.446 442 L HA 0.094 4.434 4.340 0.000 0.000 0.219 442 L C 0.410 177.425 176.870 0.241 0.000 1.116 442 L CA -0.146 54.854 54.840 0.266 0.000 0.844 442 L CB -0.124 42.196 42.059 0.435 0.000 0.970 442 L HN 0.082 nan 8.230 nan 0.000 0.457 443 L N 1.030 122.331 121.223 0.130 0.000 2.483 443 L HA 0.126 4.466 4.340 0.000 0.000 0.275 443 L C 0.102 176.879 176.870 -0.155 0.000 1.220 443 L CA 0.269 55.136 54.840 0.045 0.000 0.833 443 L CB 0.017 42.141 42.059 0.108 0.000 1.102 443 L HN 0.148 nan 8.230 nan 0.000 0.490 444 R N 2.760 123.029 120.500 -0.385 0.000 2.522 444 R HA 0.537 4.877 4.340 0.000 0.000 0.283 444 R C -1.642 174.408 176.300 -0.417 0.000 1.074 444 R CA -0.808 55.071 56.100 -0.369 0.000 0.925 444 R CB 1.882 31.842 30.300 -0.567 0.000 1.205 444 R HN 0.461 nan 8.270 nan 0.000 0.436 445 Y N 0.034 120.361 120.300 0.046 0.000 2.644 445 Y HA 0.353 4.903 4.550 0.000 0.000 0.338 445 Y C 0.374 176.324 175.900 0.084 0.000 1.119 445 Y CA -0.954 57.193 58.100 0.079 0.000 1.060 445 Y CB 1.869 40.358 38.460 0.049 0.000 1.294 445 Y HN 0.443 nan 8.280 nan 0.000 0.472 446 N N 0.099 118.999 118.700 0.335 0.000 2.445 446 N HA 0.631 5.371 4.740 0.000 0.000 0.264 446 N C -0.886 174.713 175.510 0.148 0.000 1.227 446 N CA -0.159 53.062 53.050 0.285 0.000 0.963 446 N CB 1.046 39.769 38.487 0.394 0.000 1.188 446 N HN 0.642 nan 8.380 nan 0.000 0.491 447 S N -2.227 113.465 115.700 -0.012 0.000 2.643 447 S HA 0.213 4.683 4.470 0.000 0.000 0.270 447 S C 0.536 174.951 174.600 -0.308 0.000 1.166 447 S CA -0.603 57.322 58.200 -0.460 0.000 0.815 447 S CB 0.748 63.868 63.200 -0.135 0.000 1.139 447 S HN 0.580 nan 8.310 nan 0.000 0.472 448 T N -1.087 113.238 114.554 -0.382 0.000 3.051 448 T HA 0.129 4.479 4.350 0.000 0.000 0.269 448 T C 0.896 175.604 174.700 0.012 0.000 1.127 448 T CA 0.952 63.018 62.100 -0.057 0.000 1.107 448 T CB -0.524 68.328 68.868 -0.026 0.000 0.898 448 T HN 0.645 nan 8.240 nan 0.000 0.517 449 K N 0.147 120.542 120.400 -0.008 0.000 2.413 449 K HA 0.330 4.650 4.320 0.000 0.000 0.204 449 K C 0.102 176.721 176.600 0.031 0.000 1.041 449 K CA -0.131 56.164 56.287 0.013 0.000 1.082 449 K CB 0.959 33.451 32.500 -0.013 0.000 0.871 449 K HN 0.139 nan 8.250 nan 0.000 0.535 450 S N 0.742 116.471 115.700 0.048 0.000 2.385 450 S HA 0.195 4.665 4.470 0.000 0.000 0.191 450 S C 0.263 174.928 174.600 0.108 0.000 1.196 450 S CA -0.524 57.718 58.200 0.070 0.000 1.178 450 S CB 0.676 63.921 63.200 0.074 0.000 1.258 450 S HN -0.054 nan 8.310 nan 0.000 0.430 451 V N 2.206 122.187 119.914 0.111 0.000 2.492 451 V HA 0.101 4.221 4.120 0.000 0.000 0.241 451 V C 1.195 177.355 176.094 0.110 0.000 1.041 451 V CA 0.965 63.348 62.300 0.138 0.000 1.057 451 V CB -0.119 31.777 31.823 0.122 0.000 0.711 451 V HN 0.703 nan 8.190 nan 0.000 0.468 452 D N 1.566 122.015 120.400 0.083 0.000 2.413 452 D HA 0.173 4.813 4.640 0.000 0.000 0.237 452 D C 0.275 176.615 176.300 0.067 0.000 1.171 452 D CA 0.277 54.317 54.000 0.068 0.000 0.839 452 D CB -0.036 40.796 40.800 0.054 0.000 0.950 452 D HN 0.842 nan 8.370 nan 0.000 0.499 453 E N -1.103 119.145 120.200 0.079 0.000 2.418 453 E HA 0.149 4.499 4.350 0.000 0.000 0.283 453 E C -1.156 175.493 176.600 0.082 0.000 1.178 453 E CA -0.779 55.665 56.400 0.073 0.000 0.929 453 E CB 0.117 29.852 29.700 0.059 0.000 1.177 453 E HN -0.149 nan 8.360 nan 0.000 0.429 454 L N 1.132 122.399 121.223 0.073 0.000 2.467 454 L HA 0.472 4.812 4.340 0.000 0.000 0.270 454 L C 0.492 177.391 176.870 0.048 0.000 1.205 454 L CA 0.121 55.000 54.840 0.066 0.000 0.828 454 L CB 0.744 42.815 42.059 0.020 0.000 1.101 454 L HN 0.712 nan 8.230 nan 0.000 0.479 455 T N 0.270 114.859 114.554 0.059 0.000 2.906 455 T HA 0.497 4.847 4.350 0.000 0.000 0.295 455 T C -0.476 174.245 174.700 0.035 0.000 1.075 455 T CA -0.581 61.551 62.100 0.052 0.000 1.005 455 T CB 1.538 70.460 68.868 0.090 0.000 1.136 455 T HN 0.751 nan 8.240 nan 0.000 0.498 456 S N 3.069 118.776 115.700 0.011 0.000 2.654 456 S HA 0.478 4.948 4.470 0.000 0.000 0.283 456 S C 1.651 176.244 174.600 -0.011 0.000 1.180 456 S CA -0.964 57.220 58.200 -0.027 0.000 1.021 456 S CB 0.772 63.939 63.200 -0.056 0.000 1.018 456 S HN 0.690 nan 8.310 nan 0.000 0.532 457 L N 0.708 121.833 121.223 -0.163 0.000 2.079 457 L HA -0.122 4.218 4.340 0.000 0.000 0.210 457 L C 2.807 179.691 176.870 0.024 0.000 1.081 457 L CA 1.448 56.117 54.840 -0.285 0.000 0.752 457 L CB -1.435 39.982 42.059 -1.070 0.000 0.896 457 L HN 0.776 nan 8.230 nan 0.000 0.433 458 T N -0.396 114.238 114.554 0.132 0.000 2.622 458 T HA -0.200 4.150 4.350 0.000 0.000 0.266 458 T C 1.433 176.226 174.700 0.155 0.000 1.047 458 T CA 1.900 64.151 62.100 0.251 0.000 1.159 458 T CB -0.259 68.724 68.868 0.192 0.000 0.863 458 T HN 0.339 nan 8.240 nan 0.000 0.422 459 D N -0.323 120.138 120.400 0.103 0.000 2.263 459 D HA -0.042 4.598 4.640 0.000 0.000 0.208 459 D C 1.498 177.858 176.300 0.100 0.000 0.971 459 D CA 0.577 54.623 54.000 0.077 0.000 0.867 459 D CB -0.319 40.510 40.800 0.049 0.000 0.929 459 D HN 0.518 nan 8.370 nan 0.000 0.492 460 Y N 1.338 121.645 120.300 0.012 0.000 2.109 460 Y HA -0.250 4.300 4.550 0.000 0.000 0.285 460 Y C 2.222 178.133 175.900 0.018 0.000 1.131 460 Y CA 1.327 59.432 58.100 0.008 0.000 1.121 460 Y CB -0.371 38.084 38.460 -0.010 0.000 0.987 460 Y HN -0.190 nan 8.280 nan 0.000 0.495 461 V N -0.053 120.047 119.914 0.310 0.000 2.278 461 V HA -0.419 3.701 4.120 0.000 0.000 0.251 461 V C 2.283 178.401 176.094 0.039 0.000 1.062 461 V CA 2.538 64.950 62.300 0.186 0.000 1.038 461 V CB -1.425 30.524 31.823 0.210 0.000 0.646 461 V HN 0.532 nan 8.190 nan 0.000 0.447 462 T N -0.672 113.909 114.554 0.045 0.000 2.778 462 T HA -0.228 4.122 4.350 0.000 0.000 0.269 462 T C 1.915 176.599 174.700 -0.027 0.000 1.050 462 T CA 1.550 63.658 62.100 0.013 0.000 1.137 462 T CB -0.288 68.593 68.868 0.023 0.000 0.860 462 T HN 0.447 nan 8.240 nan 0.000 0.468 463 R N -0.057 120.395 120.500 -0.079 0.000 2.299 463 R HA 0.234 4.574 4.340 0.000 0.000 0.197 463 R C 0.320 176.537 176.300 -0.139 0.000 0.971 463 R CA 0.033 56.067 56.100 -0.111 0.000 1.030 463 R CB -0.088 30.120 30.300 -0.154 0.000 0.932 463 R HN 0.420 nan 8.270 nan 0.000 0.477 464 M N 2.969 122.474 119.600 -0.159 0.000 2.268 464 M HA 0.098 4.578 4.480 0.000 0.000 0.349 464 M C -1.866 174.408 176.300 -0.043 0.000 1.485 464 M CA -1.359 53.853 55.300 -0.146 0.000 1.094 464 M CB 0.499 33.021 32.600 -0.130 0.000 1.843 464 M HN -0.161 nan 8.290 nan 0.000 0.460 465 P HA 0.015 nan 4.420 nan 0.000 0.272 465 P C 0.074 177.456 177.300 0.138 0.000 1.240 465 P CA -0.118 63.064 63.100 0.136 0.000 0.791 465 P CB 0.674 32.568 31.700 0.323 0.000 0.978 466 E N 0.860 121.173 120.200 0.188 0.000 2.097 466 E HA -0.230 4.120 4.350 0.000 0.000 0.196 466 E C 1.736 178.449 176.600 0.190 0.000 1.000 466 E CA 1.671 58.160 56.400 0.148 0.000 0.804 466 E CB -0.716 29.055 29.700 0.118 0.000 0.740 466 E HN 0.657 nan 8.360 nan 0.000 0.454 467 H N 0.400 119.516 119.070 0.077 0.000 2.546 467 H HA 0.100 4.656 4.556 0.000 0.000 0.277 467 H C 0.805 176.190 175.328 0.095 0.000 1.004 467 H CA 0.193 56.304 56.048 0.104 0.000 1.231 467 H CB -0.477 29.376 29.762 0.152 0.000 1.382 467 H HN 0.105 nan 8.280 nan 0.000 0.580 468 Q N 0.883 120.498 119.800 -0.308 0.000 2.373 468 Q HA 0.087 4.427 4.340 0.000 0.000 0.255 468 Q C 0.308 176.138 176.000 -0.283 0.000 0.980 468 Q CA -0.373 55.094 55.803 -0.560 0.000 0.882 468 Q CB 0.780 29.070 28.738 -0.747 0.000 1.249 468 Q HN 0.109 nan 8.270 nan 0.000 0.438 469 K N 1.499 121.732 120.400 -0.279 0.000 2.474 469 K HA 0.223 4.543 4.320 0.000 0.000 0.202 469 K C -0.275 176.201 176.600 -0.208 0.000 1.248 469 K CA 0.316 56.502 56.287 -0.168 0.000 0.946 469 K CB 0.589 33.036 32.500 -0.089 0.000 1.102 469 K HN 0.560 nan 8.250 nan 0.000 0.541 470 N N 0.652 119.133 118.700 -0.365 0.000 2.453 470 N HA 0.396 5.136 4.740 0.000 0.000 0.290 470 N C -0.438 174.785 175.510 -0.479 0.000 1.250 470 N CA -0.629 52.155 53.050 -0.444 0.000 0.815 470 N CB 1.628 39.751 38.487 -0.608 0.000 1.381 470 N HN -0.162 nan 8.380 nan 0.000 0.510 471 I N 1.456 121.823 120.570 -0.339 0.000 2.307 471 I HA 0.253 4.423 4.170 0.000 0.000 0.289 471 I C -0.660 175.309 176.117 -0.247 0.000 1.021 471 I CA -0.582 60.587 61.300 -0.219 0.000 1.224 471 I CB 0.113 37.919 38.000 -0.323 0.000 1.376 471 I HN 0.271 nan 8.210 nan 0.000 0.470 472 Y N 6.436 126.773 120.300 0.062 0.000 2.320 472 Y HA 0.474 5.024 4.550 0.000 0.000 0.324 472 Y C -0.111 175.832 175.900 0.071 0.000 1.190 472 Y CA -0.383 57.745 58.100 0.047 0.000 1.215 472 Y CB 0.968 39.472 38.460 0.073 0.000 1.221 472 Y HN 0.489 nan 8.280 nan 0.000 0.486 473 Y N 0.853 121.218 120.300 0.108 0.000 2.571 473 Y HA 0.744 5.294 4.550 0.000 0.000 0.341 473 Y C -1.945 173.939 175.900 -0.026 0.000 1.076 473 Y CA -2.016 56.070 58.100 -0.023 0.000 1.029 473 Y CB 1.259 39.651 38.460 -0.114 0.000 1.308 473 Y HN 0.600 nan 8.280 nan 0.000 0.461 474 I N 3.184 123.851 120.570 0.162 0.000 2.545 474 I HA 0.588 4.758 4.170 0.000 0.000 0.292 474 I C -0.895 175.294 176.117 0.121 0.000 1.040 474 I CA -0.663 60.685 61.300 0.081 0.000 1.068 474 I CB 2.230 40.300 38.000 0.116 0.000 1.251 474 I HN 1.000 nan 8.210 nan 0.000 0.424 475 T N 2.962 117.552 114.554 0.059 0.000 2.824 475 T HA 0.887 5.237 4.350 0.000 0.000 0.280 475 T C -0.246 174.452 174.700 -0.004 0.000 0.995 475 T CA -0.514 61.596 62.100 0.017 0.000 1.009 475 T CB 1.652 70.536 68.868 0.026 0.000 0.955 475 T HN 0.875 nan 8.240 nan 0.000 0.452 476 G N 1.181 109.973 108.800 -0.013 0.000 2.649 476 G HA2 0.462 4.422 3.960 0.000 0.000 0.290 476 G HA3 0.462 4.422 3.960 0.000 0.000 0.290 476 G C -0.236 174.649 174.900 -0.024 0.000 1.426 476 G CA -0.865 44.225 45.100 -0.018 0.000 0.794 476 G HN 0.642 nan 8.290 nan 0.000 0.483 477 E N -0.772 119.413 120.200 -0.025 0.000 2.502 477 E HA 0.236 4.586 4.350 0.000 0.000 0.194 477 E C 0.567 177.147 176.600 -0.034 0.000 1.062 477 E CA 0.661 57.045 56.400 -0.027 0.000 0.867 477 E CB 0.527 30.214 29.700 -0.022 0.000 0.888 477 E HN 0.342 nan 8.360 nan 0.000 0.510 478 S N -0.402 115.270 115.700 -0.047 0.000 2.586 478 S HA 0.060 4.530 4.470 0.000 0.000 0.277 478 S C 0.015 174.554 174.600 -0.102 0.000 1.131 478 S CA -0.828 57.337 58.200 -0.059 0.000 0.848 478 S CB 1.033 64.202 63.200 -0.053 0.000 1.091 478 S HN 0.053 nan 8.310 nan 0.000 0.453 479 L N 3.052 124.212 121.223 -0.105 0.000 2.083 479 L HA 0.061 4.401 4.340 0.000 0.000 0.209 479 L C 1.983 178.720 176.870 -0.222 0.000 1.083 479 L CA 2.038 56.768 54.840 -0.183 0.000 0.752 479 L CB -1.263 40.737 42.059 -0.098 0.000 0.899 479 L HN 0.853 nan 8.230 nan 0.000 0.433 480 K N -0.455 119.865 120.400 -0.133 0.000 2.025 480 K HA -0.094 4.226 4.320 0.000 0.000 0.207 480 K C 2.099 178.630 176.600 -0.114 0.000 1.049 480 K CA 1.399 57.619 56.287 -0.110 0.000 0.933 480 K CB -0.146 32.314 32.500 -0.066 0.000 0.714 480 K HN 0.389 nan 8.250 nan 0.000 0.438 481 A N 1.151 123.913 122.820 -0.096 0.000 1.902 481 A HA -0.133 4.187 4.320 0.000 0.000 0.217 481 A C 2.346 179.880 177.584 -0.084 0.000 1.181 481 A CA 1.906 53.901 52.037 -0.070 0.000 0.623 481 A CB -0.729 18.243 19.000 -0.045 0.000 0.818 481 A HN 0.218 nan 8.150 nan 0.000 0.443 482 V N -2.290 117.533 119.914 -0.152 0.000 2.488 482 V HA -0.105 4.015 4.120 0.000 0.000 0.246 482 V C 2.030 177.967 176.094 -0.262 0.000 1.046 482 V CA 1.973 64.175 62.300 -0.163 0.000 1.053 482 V CB -1.039 30.675 31.823 -0.182 0.000 0.679 482 V HN 0.609 nan 8.190 nan 0.000 0.458 483 E N 2.124 122.035 120.200 -0.483 0.000 2.333 483 E HA -0.233 4.117 4.350 0.000 0.000 0.200 483 E C 1.469 178.015 176.600 -0.090 0.000 1.010 483 E CA 1.554 57.694 56.400 -0.434 0.000 0.841 483 E CB 0.011 29.493 29.700 -0.363 0.000 0.757 483 E HN 0.904 nan 8.360 nan 0.000 0.508 484 K N -0.236 120.128 120.400 -0.060 0.000 2.826 484 K HA 0.217 4.537 4.320 0.000 0.000 0.206 484 K C -0.356 176.254 176.600 0.018 0.000 1.116 484 K CA -0.316 55.968 56.287 -0.005 0.000 1.045 484 K CB 1.030 33.519 32.500 -0.018 0.000 0.758 484 K HN -0.143 nan 8.250 nan 0.000 0.465 485 S N 2.277 118.009 115.700 0.054 0.000 2.545 485 S HA 0.231 4.701 4.470 0.000 0.000 0.275 485 S C -1.269 173.379 174.600 0.081 0.000 1.299 485 S CA -1.473 56.785 58.200 0.097 0.000 1.048 485 S CB 0.826 64.143 63.200 0.195 0.000 0.938 485 S HN 0.198 nan 8.310 nan 0.000 0.496 486 P HA -0.059 nan 4.420 nan 0.000 0.222 486 P C 0.874 178.112 177.300 -0.104 0.000 1.147 486 P CA 1.047 64.085 63.100 -0.102 0.000 0.790 486 P CB -0.123 31.448 31.700 -0.214 0.000 0.780 487 F N -0.485 119.468 119.950 0.005 0.000 2.546 487 F HA -0.019 4.508 4.527 0.000 0.000 0.298 487 F C 2.326 178.126 175.800 -0.000 0.000 1.120 487 F CA 0.669 58.668 58.000 -0.002 0.000 1.456 487 F CB -0.816 38.184 39.000 0.000 0.000 1.088 487 F HN -0.182 nan 8.300 nan 0.000 0.572 488 L N -0.554 120.780 121.223 0.185 0.000 2.341 488 L HA -0.112 4.228 4.340 0.000 0.000 0.214 488 L C 1.700 178.606 176.870 0.059 0.000 1.115 488 L CA 0.479 55.398 54.840 0.132 0.000 0.820 488 L CB -0.433 41.727 42.059 0.168 0.000 0.944 488 L HN 0.045 nan 8.230 nan 0.000 0.452 489 D N 0.633 121.050 120.400 0.028 0.000 2.117 489 D HA -0.165 4.475 4.640 0.000 0.000 0.197 489 D C 2.222 178.502 176.300 -0.032 0.000 0.987 489 D CA 1.447 55.442 54.000 -0.008 0.000 0.829 489 D CB -0.018 40.766 40.800 -0.027 0.000 0.961 489 D HN 0.287 nan 8.370 nan 0.000 0.460 490 A N 1.763 124.563 122.820 -0.033 0.000 1.859 490 A HA -0.174 4.146 4.320 0.000 0.000 0.217 490 A C 2.215 179.730 177.584 -0.115 0.000 1.198 490 A CA 1.151 53.150 52.037 -0.064 0.000 0.629 490 A CB -0.840 18.136 19.000 -0.040 0.000 0.830 490 A HN 0.159 nan 8.150 nan 0.000 0.446 491 L N -0.392 120.763 121.223 -0.114 0.000 2.127 491 L HA -0.188 4.152 4.340 0.000 0.000 0.211 491 L C 2.275 179.065 176.870 -0.133 0.000 1.089 491 L CA 2.042 56.783 54.840 -0.165 0.000 0.757 491 L CB -1.289 40.682 42.059 -0.146 0.000 0.899 491 L HN 0.501 nan 8.230 nan 0.000 0.434 492 K N -0.186 120.170 120.400 -0.073 0.000 2.217 492 K HA -0.024 4.296 4.320 0.000 0.000 0.202 492 K C 2.203 178.747 176.600 -0.094 0.000 1.051 492 K CA 0.999 57.254 56.287 -0.052 0.000 0.952 492 K CB -0.045 32.448 32.500 -0.012 0.000 0.736 492 K HN 0.235 nan 8.250 nan 0.000 0.453 493 A N 1.955 124.703 122.820 -0.119 0.000 1.972 493 A HA -0.170 4.150 4.320 0.000 0.000 0.219 493 A C 1.567 179.034 177.584 -0.195 0.000 1.169 493 A CA 1.446 53.407 52.037 -0.127 0.000 0.635 493 A CB -0.149 18.781 19.000 -0.116 0.000 0.810 493 A HN 0.192 nan 8.150 nan 0.000 0.446 494 K N -1.103 119.085 120.400 -0.353 0.000 2.410 494 K HA 0.092 4.412 4.320 0.000 0.000 0.200 494 K C 0.247 176.538 176.600 -0.515 0.000 1.023 494 K CA 0.245 56.174 56.287 -0.598 0.000 1.149 494 K CB 0.105 31.828 32.500 -1.296 0.000 0.859 494 K HN 0.420 nan 8.250 nan 0.000 0.514 495 N N 1.284 119.853 118.700 -0.218 0.000 2.721 495 N HA -0.211 4.529 4.740 0.000 0.000 0.249 495 N C -1.346 174.256 175.510 0.153 0.000 1.072 495 N CA 0.516 53.551 53.050 -0.026 0.000 0.710 495 N CB -1.602 36.905 38.487 0.035 0.000 0.993 495 N HN 0.248 nan 8.380 nan 0.000 0.547 496 F N 0.603 120.525 119.950 -0.047 0.000 2.391 496 F HA 0.192 4.719 4.527 0.000 0.000 0.359 496 F C 1.206 177.002 175.800 -0.007 0.000 1.122 496 F CA -1.191 56.788 58.000 -0.035 0.000 1.120 496 F CB 0.857 39.801 39.000 -0.094 0.000 1.142 496 F HN 0.126 nan 8.300 nan 0.000 0.483 497 E N 2.826 123.126 120.200 0.166 0.000 2.442 497 E HA 0.151 4.501 4.350 0.000 0.000 0.262 497 E C -1.267 175.503 176.600 0.282 0.000 1.004 497 E CA -0.157 56.309 56.400 0.109 0.000 0.928 497 E CB 0.956 30.581 29.700 -0.125 0.000 0.937 497 E HN 0.338 nan 8.360 nan 0.000 0.446 498 V N 6.040 126.017 119.914 0.105 0.000 2.531 498 V HA 0.252 4.372 4.120 0.000 0.000 0.301 498 V C 0.023 175.973 176.094 -0.241 0.000 1.034 498 V CA -0.751 61.571 62.300 0.036 0.000 0.865 498 V CB 1.409 33.229 31.823 -0.005 0.000 0.995 498 V HN 0.648 nan 8.190 nan 0.000 0.424 499 L N 4.562 125.717 121.223 -0.113 0.000 2.417 499 L HA 0.449 4.789 4.340 0.000 0.000 0.268 499 L C -0.538 176.221 176.870 -0.184 0.000 1.158 499 L CA 0.079 54.788 54.840 -0.219 0.000 0.819 499 L CB 0.601 42.548 42.059 -0.186 0.000 1.112 499 L HN 0.536 nan 8.230 nan 0.000 0.458 500 F N 3.920 123.837 119.950 -0.055 0.000 2.300 500 F HA 0.319 4.846 4.527 0.000 0.000 0.364 500 F C 0.001 175.701 175.800 -0.167 0.000 1.090 500 F CA -0.811 57.152 58.000 -0.062 0.000 1.200 500 F CB 0.614 39.630 39.000 0.026 0.000 1.493 500 F HN 0.210 nan 8.300 nan 0.000 0.518 501 L N 3.540 124.688 121.223 -0.126 0.000 2.342 501 L HA 0.192 4.532 4.340 0.000 0.000 0.285 501 L C 0.983 177.818 176.870 -0.057 0.000 1.095 501 L CA -0.169 54.504 54.840 -0.278 0.000 0.843 501 L CB 0.623 42.334 42.059 -0.580 0.000 1.201 501 L HN 0.559 nan 8.230 nan 0.000 0.445 502 T N -2.906 111.668 114.554 0.032 0.000 3.214 502 T HA 0.211 4.561 4.350 0.000 0.000 0.264 502 T C -0.055 174.650 174.700 0.009 0.000 1.012 502 T CA -0.475 61.635 62.100 0.016 0.000 0.901 502 T CB -0.025 68.856 68.868 0.022 0.000 1.070 502 T HN 0.356 nan 8.240 nan 0.000 0.561 503 D N 0.626 121.033 120.400 0.010 0.000 2.964 503 D HA 0.411 5.051 4.640 0.000 0.000 0.234 503 D C -2.206 174.087 176.300 -0.011 0.000 1.223 503 D CA -2.274 51.724 54.000 -0.003 0.000 0.889 503 D CB 2.564 43.367 40.800 0.005 0.000 1.609 503 D HN -0.262 nan 8.370 nan 0.000 0.523 504 P HA -0.155 nan 4.420 nan 0.000 0.219 504 P C 1.016 178.307 177.300 -0.015 0.000 1.145 504 P CA 0.924 64.007 63.100 -0.028 0.000 0.813 504 P CB 0.241 31.910 31.700 -0.052 0.000 0.771 505 I N -1.176 119.387 120.570 -0.012 0.000 2.584 505 I HA -0.113 4.057 4.170 0.000 0.000 0.255 505 I C 1.814 178.005 176.117 0.122 0.000 1.145 505 I CA 1.259 62.576 61.300 0.028 0.000 1.462 505 I CB -1.178 36.820 38.000 -0.004 0.000 1.102 505 I HN -0.107 nan 8.210 nan 0.000 0.433 506 D N 0.853 121.296 120.400 0.071 0.000 2.097 506 D HA -0.229 4.411 4.640 0.000 0.000 0.195 506 D C 2.056 178.332 176.300 -0.041 0.000 0.989 506 D CA 1.278 55.293 54.000 0.024 0.000 0.827 506 D CB -0.159 40.586 40.800 -0.091 0.000 0.966 506 D HN 0.492 nan 8.370 nan 0.000 0.456 507 E N -0.367 119.823 120.200 -0.017 0.000 2.051 507 E HA -0.232 4.118 4.350 0.000 0.000 0.192 507 E C 2.138 178.835 176.600 0.162 0.000 0.991 507 E CA 0.682 57.102 56.400 0.033 0.000 0.799 507 E CB -0.185 29.548 29.700 0.054 0.000 0.748 507 E HN 0.224 nan 8.360 nan 0.000 0.449 508 Y N 1.025 121.345 120.300 0.033 0.000 2.040 508 Y HA -0.353 4.197 4.550 0.000 0.000 0.275 508 Y C 2.088 178.103 175.900 0.193 0.000 1.171 508 Y CA 2.183 60.316 58.100 0.055 0.000 1.123 508 Y CB -0.918 37.505 38.460 -0.060 0.000 0.963 508 Y HN 0.156 nan 8.280 nan 0.000 0.493 509 A N -0.139 122.825 122.820 0.239 0.000 1.851 509 A HA -0.227 4.093 4.320 0.000 0.000 0.216 509 A C 2.068 179.739 177.584 0.144 0.000 1.195 509 A CA 1.941 54.082 52.037 0.172 0.000 0.622 509 A CB -1.605 17.559 19.000 0.274 0.000 0.831 509 A HN 0.495 nan 8.150 nan 0.000 0.444 510 F N 1.014 120.892 119.950 -0.120 0.000 2.449 510 F HA -0.092 4.435 4.527 0.000 0.000 0.299 510 F C 2.555 178.284 175.800 -0.118 0.000 1.092 510 F CA 1.316 59.188 58.000 -0.213 0.000 1.446 510 F CB -1.115 37.583 39.000 -0.503 0.000 1.084 510 F HN 0.153 nan 8.300 nan 0.000 0.567 511 T N -0.901 113.713 114.554 0.099 0.000 2.833 511 T HA -0.165 4.185 4.350 0.000 0.000 0.269 511 T C 1.863 176.538 174.700 -0.042 0.000 1.054 511 T CA 1.269 63.401 62.100 0.053 0.000 1.135 511 T CB -0.030 68.876 68.868 0.065 0.000 0.869 511 T HN 0.231 nan 8.240 nan 0.000 0.466 512 Q N -0.362 119.363 119.800 -0.125 0.000 2.352 512 Q HA 0.331 4.671 4.340 0.000 0.000 0.212 512 Q C 2.149 178.048 176.000 -0.168 0.000 0.888 512 Q CA -0.077 55.614 55.803 -0.187 0.000 0.934 512 Q CB -0.022 28.516 28.738 -0.333 0.000 1.093 512 Q HN 0.442 nan 8.270 nan 0.000 0.523 513 L N 0.840 121.946 121.223 -0.195 0.000 1.924 513 L HA -0.305 4.035 4.340 0.000 0.000 0.222 513 L C 1.019 177.792 176.870 -0.161 0.000 1.081 513 L CA 1.767 56.463 54.840 -0.240 0.000 0.780 513 L CB -0.015 41.747 42.059 -0.495 0.000 0.891 513 L HN 0.129 nan 8.230 nan 0.000 0.434 514 K N -1.126 119.191 120.400 -0.139 0.000 3.695 514 K HA -0.219 4.101 4.320 0.000 0.000 0.416 514 K C 0.133 176.690 176.600 -0.072 0.000 0.459 514 K CA 1.984 58.226 56.287 -0.076 0.000 1.825 514 K CB -1.118 31.342 32.500 -0.066 0.000 0.891 514 K HN 0.776 nan 8.250 nan 0.000 0.469 515 E N -0.938 119.216 120.200 -0.077 0.000 2.375 515 E HA 0.606 4.956 4.350 0.000 0.000 0.280 515 E C -1.469 175.147 176.600 0.027 0.000 0.972 515 E CA -0.925 55.451 56.400 -0.041 0.000 0.782 515 E CB 1.555 31.224 29.700 -0.051 0.000 1.229 515 E HN -0.019 nan 8.360 nan 0.000 0.439 516 F N 1.708 121.576 119.950 -0.137 0.000 2.569 516 F HA 0.325 4.852 4.527 0.000 0.000 0.312 516 F C -0.401 175.351 175.800 -0.079 0.000 1.109 516 F CA -0.479 57.450 58.000 -0.119 0.000 0.919 516 F CB 1.940 40.855 39.000 -0.142 0.000 1.211 516 F HN 0.818 nan 8.300 nan 0.000 0.446 517 E N 3.779 123.664 120.200 -0.526 0.000 2.165 517 E HA -0.246 4.104 4.350 0.000 0.000 0.203 517 E C 1.059 177.585 176.600 -0.123 0.000 1.335 517 E CA 0.937 57.151 56.400 -0.310 0.000 0.708 517 E CB -1.236 28.339 29.700 -0.209 0.000 1.105 517 E HN 1.201 nan 8.360 nan 0.000 0.346 518 G N 0.021 108.749 108.800 -0.119 0.000 2.166 518 G HA2 -0.346 3.614 3.960 0.000 0.000 0.260 518 G HA3 -0.346 3.614 3.960 0.000 0.000 0.260 518 G C -0.023 174.848 174.900 -0.049 0.000 0.986 518 G CA 0.806 45.862 45.100 -0.074 0.000 0.683 518 G HN 0.162 nan 8.290 nan 0.000 0.527 519 K N 1.029 121.411 120.400 -0.029 0.000 2.274 519 K HA 0.544 4.864 4.320 0.000 0.000 0.262 519 K C 0.156 176.729 176.600 -0.046 0.000 0.961 519 K CA -0.428 55.840 56.287 -0.032 0.000 0.833 519 K CB 1.511 34.013 32.500 0.002 0.000 1.102 519 K HN 0.101 nan 8.250 nan 0.000 0.436 520 T N 2.994 117.503 114.554 -0.076 0.000 2.897 520 T HA 0.323 4.673 4.350 0.000 0.000 0.294 520 T C 0.641 175.277 174.700 -0.106 0.000 1.004 520 T CA -0.456 61.598 62.100 -0.078 0.000 1.106 520 T CB 0.533 69.357 68.868 -0.072 0.000 0.949 520 T HN 0.238 nan 8.240 nan 0.000 0.520 521 L N 3.220 124.404 121.223 -0.065 0.000 2.334 521 L HA 0.725 5.065 4.340 0.000 0.000 0.277 521 L C -0.033 176.853 176.870 0.027 0.000 1.075 521 L CA -0.693 54.139 54.840 -0.015 0.000 0.804 521 L CB 1.402 43.489 42.059 0.045 0.000 1.174 521 L HN 0.460 nan 8.230 nan 0.000 0.438 522 V N 0.002 119.905 119.914 -0.018 0.000 2.808 522 V HA 0.449 4.569 4.120 0.000 0.000 0.308 522 V C -1.182 174.682 176.094 -0.385 0.000 1.099 522 V CA -0.768 61.469 62.300 -0.105 0.000 0.920 522 V CB 2.043 33.813 31.823 -0.088 0.000 1.014 522 V HN 0.722 nan 8.190 nan 0.000 0.425 523 D N 4.299 124.349 120.400 -0.583 0.000 2.312 523 D HA 0.276 4.916 4.640 0.000 0.000 0.252 523 D C 1.302 177.381 176.300 -0.368 0.000 1.150 523 D CA -0.181 53.286 54.000 -0.888 0.000 0.870 523 D CB 1.618 42.049 40.800 -0.615 0.000 1.153 523 D HN 0.811 nan 8.370 nan 0.000 0.457 524 I N 1.155 121.551 120.570 -0.289 0.000 3.444 524 I HA -0.024 4.146 4.170 0.000 0.000 0.287 524 I C 1.184 177.151 176.117 -0.250 0.000 1.302 524 I CA 0.464 61.687 61.300 -0.128 0.000 1.368 524 I CB -0.386 37.590 38.000 -0.039 0.000 1.048 524 I HN 0.244 nan 8.210 nan 0.000 0.487 525 T N -2.347 111.961 114.554 -0.410 0.000 3.014 525 T HA 0.252 4.602 4.350 0.000 0.000 0.250 525 T C 0.699 175.214 174.700 -0.307 0.000 1.060 525 T CA -0.140 61.569 62.100 -0.651 0.000 1.040 525 T CB 0.040 68.474 68.868 -0.723 0.000 0.971 525 T HN 0.320 nan 8.240 nan 0.000 0.497 526 K N 3.168 123.458 120.400 -0.184 0.000 2.535 526 K HA 0.350 4.670 4.320 0.000 0.000 0.253 526 K C -1.168 175.407 176.600 -0.041 0.000 0.953 526 K CA -0.753 55.483 56.287 -0.085 0.000 0.863 526 K CB 1.474 33.931 32.500 -0.072 0.000 1.111 526 K HN 0.394 nan 8.250 nan 0.000 0.431 527 D N 0.000 120.399 120.400 -0.002 0.000 6.856 527 D HA 0.000 4.640 4.640 0.000 0.000 0.175 527 D CA 0.000 54.012 54.000 0.020 0.000 0.868 527 D CB 0.000 40.825 40.800 0.042 0.000 0.688 527 D HN 0.000 nan 8.370 nan 0.000 0.683