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 1k9i_1_C DATA FIRST_RESID 255 DATA SEQUENCE PcPWEWTFFQ GNcYFMSNSQ RNWHDSITAc KEVGAQLVVI KSAEEQNFLQ DATA SEQUENCE LQSSRSNRFT WMGLSDLNQE GTWQWVDGSP LLPSFKQYWN RGEPNNVGEE DATA SEQUENCE DcAEFSGNGW NDDKcNLAKF WIcKKSAA 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 255 P HA 0.000 nan 4.420 nan 0.000 0.216 255 P C 0.000 177.306 177.300 0.009 0.000 1.155 255 P CA 0.000 63.053 63.100 -0.078 0.000 0.800 255 P CB 0.000 31.564 31.700 -0.227 0.000 0.726 256 c N 1.007 119.625 118.600 0.030 0.000 3.080 256 c HA 0.712 5.282 4.570 -0.000 0.000 0.307 256 c C -2.405 171.657 174.090 -0.046 0.000 1.311 256 c CA -1.024 55.325 56.329 0.033 0.000 1.533 256 c CB 1.662 44.300 42.510 0.214 0.000 1.970 256 c HN 0.191 nan 8.230 nan 0.000 0.467 257 P HA 0.072 nan 4.420 nan 0.000 0.272 257 P C -0.818 176.582 177.300 0.167 0.000 1.230 257 P CA -0.269 62.682 63.100 -0.248 0.000 0.788 257 P CB 0.351 31.518 31.700 -0.889 0.000 0.949 258 W N 2.789 124.151 121.300 0.103 0.000 2.343 258 W HA -0.045 4.615 4.660 -0.000 0.000 0.337 258 W C 0.657 177.407 176.519 0.385 0.000 1.320 258 W CA 0.875 58.339 57.345 0.198 0.000 1.290 258 W CB -0.247 29.298 29.460 0.141 0.000 1.206 258 W HN 0.512 nan 8.180 nan 0.000 0.565 259 E N 2.463 122.455 120.200 -0.347 0.000 2.971 259 E HA -0.272 4.078 4.350 -0.000 0.000 0.278 259 E C -0.780 175.884 176.600 0.107 0.000 1.009 259 E CA 1.296 57.472 56.400 -0.373 0.000 0.862 259 E CB -1.822 27.370 29.700 -0.848 0.000 1.436 259 E HN 0.534 nan 8.360 nan 0.000 0.434 260 W N 0.164 121.494 121.300 0.049 0.000 2.436 260 W HA 0.390 5.050 4.660 -0.000 0.000 0.347 260 W C 0.829 177.442 176.519 0.157 0.000 1.136 260 W CA -0.189 57.265 57.345 0.181 0.000 1.286 260 W CB 0.864 30.460 29.460 0.227 0.000 1.253 260 W HN -0.320 nan 8.180 nan 0.000 0.617 261 T N 3.361 118.174 114.554 0.431 0.000 2.744 261 T HA 0.243 4.593 4.350 -0.000 0.000 0.291 261 T C -0.938 174.051 174.700 0.481 0.000 0.957 261 T CA -0.397 61.926 62.100 0.372 0.000 1.002 261 T CB -0.030 69.025 68.868 0.312 0.000 0.919 261 T HN 0.145 nan 8.240 nan 0.000 0.468 262 F N 4.975 125.079 119.950 0.256 0.000 2.438 262 F HA 0.607 5.134 4.527 -0.000 0.000 0.356 262 F C -0.916 175.009 175.800 0.208 0.000 1.099 262 F CA -1.335 56.799 58.000 0.224 0.000 1.185 262 F CB 0.251 39.318 39.000 0.111 0.000 1.115 262 F HN 0.512 nan 8.300 nan 0.000 0.526 263 F N 6.020 125.470 119.950 -0.833 0.000 2.689 263 F HA 0.258 4.785 4.527 -0.000 0.000 0.332 263 F C -0.488 174.889 175.800 -0.706 0.000 1.209 263 F CA -0.695 56.825 58.000 -0.800 0.000 1.028 263 F CB 1.130 39.577 39.000 -0.923 0.000 1.291 263 F HN 0.645 nan 8.300 nan 0.000 0.500 264 Q N 4.840 123.850 119.800 -1.317 0.000 2.426 264 Q HA -0.216 4.124 4.340 -0.000 0.000 0.359 264 Q C 1.137 176.881 176.000 -0.426 0.000 1.381 264 Q CA 1.276 56.595 55.803 -0.808 0.000 1.060 264 Q CB -1.393 26.829 28.738 -0.860 0.000 1.253 264 Q HN 1.466 nan 8.270 nan 0.000 0.363 265 G N -0.682 107.859 108.800 -0.432 0.000 2.205 265 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.261 265 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.261 265 G C 0.029 174.895 174.900 -0.056 0.000 0.980 265 G CA 0.265 45.322 45.100 -0.072 0.000 0.632 265 G HN 0.478 nan 8.290 nan 0.000 0.533 266 N N -0.800 117.790 118.700 -0.183 0.000 2.381 266 N HA 0.617 5.356 4.740 -0.000 0.000 0.294 266 N C -0.809 174.662 175.510 -0.066 0.000 1.216 266 N CA 0.029 53.015 53.050 -0.107 0.000 0.803 266 N CB 1.875 40.262 38.487 -0.166 0.000 1.372 266 N HN 0.153 nan 8.380 nan 0.000 0.500 267 c N 1.585 120.150 118.600 -0.058 0.000 2.351 267 c HA 0.565 5.135 4.570 -0.000 0.000 0.326 267 c C -0.772 173.453 174.090 0.226 0.000 1.272 267 c CA -0.697 55.768 56.329 0.226 0.000 1.650 267 c CB -1.017 41.632 42.510 0.231 0.000 2.257 267 c HN 0.562 nan 8.230 nan 0.000 0.505 268 Y N 1.372 121.994 120.300 0.535 0.000 2.429 268 Y HA 0.632 5.182 4.550 -0.000 0.000 0.342 268 Y C -0.325 175.649 175.900 0.124 0.000 1.004 268 Y CA -0.923 57.401 58.100 0.372 0.000 1.075 268 Y CB 1.205 39.830 38.460 0.275 0.000 1.214 268 Y HN 0.647 nan 8.280 nan 0.000 0.455 269 F N 3.765 123.518 119.950 -0.328 0.000 2.493 269 F HA 0.662 5.189 4.527 -0.000 0.000 0.329 269 F C -1.408 174.099 175.800 -0.488 0.000 1.126 269 F CA -1.355 56.135 58.000 -0.849 0.000 0.937 269 F CB 1.039 38.932 39.000 -1.845 0.000 1.146 269 F HN 0.370 nan 8.300 nan 0.000 0.442 270 M N 5.375 124.258 119.600 -1.195 0.000 2.080 270 M HA 0.285 4.764 4.480 -0.000 0.000 0.350 270 M C 0.070 175.560 176.300 -1.350 0.000 1.173 270 M CA -0.398 54.335 55.300 -0.946 0.000 1.052 270 M CB 1.180 33.382 32.600 -0.664 0.000 1.577 270 M HN 0.589 nan 8.290 nan 0.000 0.455 271 S N 2.378 117.397 115.700 -1.134 0.000 2.579 271 S HA 0.223 4.693 4.470 -0.000 0.000 0.275 271 S C 0.672 174.977 174.600 -0.492 0.000 1.345 271 S CA -0.273 57.300 58.200 -1.045 0.000 1.031 271 S CB 0.538 62.446 63.200 -2.154 0.000 0.892 271 S HN 0.733 nan 8.310 nan 0.000 0.529 272 N N 1.122 119.673 118.700 -0.249 0.000 2.415 272 N HA 0.091 4.831 4.740 -0.000 0.000 0.174 272 N C 0.499 176.094 175.510 0.143 0.000 1.048 272 N CA 0.425 53.482 53.050 0.011 0.000 0.895 272 N CB -0.397 38.104 38.487 0.024 0.000 1.036 272 N HN 0.717 nan 8.380 nan 0.000 0.449 273 S N -0.411 115.291 115.700 0.004 0.000 2.672 273 S HA 0.403 4.873 4.470 -0.000 0.000 0.276 273 S C -0.388 174.184 174.600 -0.046 0.000 1.207 273 S CA -0.864 57.363 58.200 0.046 0.000 1.002 273 S CB 1.384 64.738 63.200 0.258 0.000 0.998 273 S HN 0.152 nan 8.310 nan 0.000 0.542 274 Q N 0.524 120.272 119.800 -0.086 0.000 2.331 274 Q HA 0.584 4.923 4.340 -0.000 0.000 0.267 274 Q C -0.779 175.316 176.000 0.159 0.000 1.006 274 Q CA -0.543 55.195 55.803 -0.108 0.000 0.818 274 Q CB 2.046 30.511 28.738 -0.456 0.000 1.276 274 Q HN 0.623 nan 8.270 nan 0.000 0.450 275 R N 0.898 121.571 120.500 0.289 0.000 2.836 275 R HA 0.326 4.666 4.340 -0.000 0.000 0.269 275 R C -0.614 175.889 176.300 0.338 0.000 1.010 275 R CA -1.080 55.128 56.100 0.180 0.000 0.930 275 R CB 1.120 31.389 30.300 -0.050 0.000 1.218 275 R HN 0.713 nan 8.270 nan 0.000 0.473 276 N N -0.562 118.299 118.700 0.268 0.000 2.288 276 N HA -0.089 4.651 4.740 -0.000 0.000 0.237 276 N C 0.491 176.141 175.510 0.233 0.000 1.311 276 N CA -0.410 52.880 53.050 0.400 0.000 0.909 276 N CB 0.412 39.050 38.487 0.251 0.000 1.167 276 N HN 0.627 nan 8.380 nan 0.000 0.476 277 W N -0.123 120.966 121.300 -0.352 0.000 2.315 277 W HA -0.198 4.462 4.660 -0.000 0.000 0.323 277 W C 2.043 178.239 176.519 -0.537 0.000 1.233 277 W CA 2.059 58.831 57.345 -0.956 0.000 1.267 277 W CB -0.778 27.938 29.460 -1.239 0.000 1.160 277 W HN 0.721 nan 8.180 nan 0.000 0.474 278 H N -0.887 118.099 119.070 -0.140 0.000 2.353 278 H HA -0.143 4.413 4.556 -0.000 0.000 0.300 278 H C 1.711 176.869 175.328 -0.284 0.000 1.090 278 H CA 2.061 57.968 56.048 -0.234 0.000 1.327 278 H CB -0.583 29.142 29.762 -0.061 0.000 1.383 278 H HN 0.008 nan 8.280 nan 0.000 0.508 279 D N -0.547 119.795 120.400 -0.097 0.000 2.310 279 D HA -0.062 4.578 4.640 -0.000 0.000 0.212 279 D C 1.904 177.976 176.300 -0.380 0.000 0.965 279 D CA 0.707 54.603 54.000 -0.172 0.000 0.879 279 D CB -0.032 40.708 40.800 -0.100 0.000 0.921 279 D HN 0.267 nan 8.370 nan 0.000 0.510 280 S N -0.047 115.348 115.700 -0.510 0.000 2.362 280 S HA 0.029 4.498 4.470 -0.000 0.000 0.221 280 S C 2.131 176.325 174.600 -0.676 0.000 1.032 280 S CA 0.084 57.770 58.200 -0.857 0.000 0.973 280 S CB 0.140 62.943 63.200 -0.662 0.000 0.849 280 S HN 0.228 nan 8.310 nan 0.000 0.465 281 I N 1.860 122.061 120.570 -0.615 0.000 2.151 281 I HA -0.260 3.909 4.170 -0.000 0.000 0.243 281 I C 2.975 178.910 176.117 -0.304 0.000 1.080 281 I CA 1.763 62.767 61.300 -0.494 0.000 1.339 281 I CB -0.664 36.981 38.000 -0.592 0.000 1.039 281 I HN 0.428 nan 8.210 nan 0.000 0.409 282 T N -0.525 113.870 114.554 -0.265 0.000 2.915 282 T HA -0.067 4.283 4.350 -0.000 0.000 0.269 282 T C 1.895 176.503 174.700 -0.154 0.000 1.071 282 T CA 1.065 63.066 62.100 -0.166 0.000 1.132 282 T CB -0.198 68.597 68.868 -0.122 0.000 0.878 282 T HN 0.354 nan 8.240 nan 0.000 0.479 283 A N 0.476 123.147 122.820 -0.248 0.000 1.902 283 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 283 A C 2.804 180.367 177.584 -0.034 0.000 1.181 283 A CA 1.476 53.403 52.037 -0.184 0.000 0.623 283 A CB -1.373 17.368 19.000 -0.431 0.000 0.818 283 A HN 0.717 nan 8.150 nan 0.000 0.443 284 c N -0.527 118.043 118.600 -0.051 0.000 2.435 284 c HA -0.039 4.531 4.570 -0.000 0.000 0.279 284 c C 2.653 176.786 174.090 0.072 0.000 1.321 284 c CA 1.133 57.523 56.329 0.101 0.000 1.752 284 c CB -1.026 41.546 42.510 0.104 0.000 1.959 284 c HN 0.596 nan 8.230 nan 0.000 0.500 285 K N 0.858 121.258 120.400 0.001 0.000 2.097 285 K HA -0.141 4.178 4.320 -0.000 0.000 0.205 285 K C 1.731 178.341 176.600 0.017 0.000 1.050 285 K CA 1.131 57.420 56.287 0.003 0.000 0.938 285 K CB -0.264 32.219 32.500 -0.028 0.000 0.718 285 K HN 0.576 nan 8.250 nan 0.000 0.442 286 E N 0.555 120.765 120.200 0.017 0.000 2.339 286 E HA -0.160 4.190 4.350 -0.000 0.000 0.201 286 E C 1.035 177.658 176.600 0.039 0.000 1.015 286 E CA 1.281 57.695 56.400 0.024 0.000 0.841 286 E CB 0.029 29.746 29.700 0.029 0.000 0.754 286 E HN 0.237 nan 8.360 nan 0.000 0.508 287 V N -4.634 115.318 119.914 0.063 0.000 3.111 287 V HA 0.496 4.616 4.120 -0.000 0.000 0.343 287 V C 0.683 176.799 176.094 0.036 0.000 1.417 287 V CA -0.055 62.282 62.300 0.061 0.000 1.142 287 V CB 0.202 32.102 31.823 0.127 0.000 1.114 287 V HN 0.118 nan 8.190 nan 0.000 0.520 288 G N 0.216 109.034 108.800 0.030 0.000 2.246 288 G HA2 0.097 4.057 3.960 -0.000 0.000 0.273 288 G HA3 0.097 4.057 3.960 -0.000 0.000 0.273 288 G C 0.249 175.170 174.900 0.034 0.000 1.055 288 G CA 0.635 45.742 45.100 0.013 0.000 0.851 288 G HN 1.773 nan 8.290 nan 0.000 0.500 289 A N -1.249 121.625 122.820 0.090 0.000 2.470 289 A HA 0.993 5.313 4.320 -0.000 0.000 0.271 289 A C -0.103 177.544 177.584 0.103 0.000 1.269 289 A CA 0.157 52.277 52.037 0.138 0.000 0.828 289 A CB 1.538 20.729 19.000 0.318 0.000 1.374 289 A HN 0.973 nan 8.150 nan 0.000 0.454 290 Q N -0.143 119.728 119.800 0.119 0.000 2.345 290 Q HA 0.474 4.813 4.340 -0.000 0.000 0.275 290 Q C -1.625 174.440 176.000 0.109 0.000 1.063 290 Q CA -0.682 55.165 55.803 0.073 0.000 0.819 290 Q CB 1.757 30.524 28.738 0.049 0.000 1.356 290 Q HN 0.760 nan 8.270 nan 0.000 0.418 291 L N 3.757 125.007 121.223 0.045 0.000 2.700 291 L HA 0.003 4.343 4.340 -0.000 0.000 0.272 291 L C 0.299 177.276 176.870 0.177 0.000 1.176 291 L CA 0.237 55.128 54.840 0.086 0.000 0.961 291 L CB 0.452 42.434 42.059 -0.128 0.000 1.249 291 L HN 0.612 nan 8.230 nan 0.000 0.487 292 V N 6.611 126.683 119.914 0.263 0.000 2.814 292 V HA -0.160 3.960 4.120 -0.000 0.000 0.298 292 V C 0.128 176.382 176.094 0.267 0.000 1.195 292 V CA 0.489 62.958 62.300 0.281 0.000 1.323 292 V CB 0.720 32.764 31.823 0.368 0.000 0.842 292 V HN 0.425 nan 8.190 nan 0.000 0.494 293 V N 8.835 128.817 119.914 0.115 0.000 2.378 293 V HA 0.424 4.544 4.120 -0.000 0.000 0.288 293 V C 0.180 175.999 176.094 -0.458 0.000 1.016 293 V CA -0.523 61.670 62.300 -0.179 0.000 0.840 293 V CB 1.658 33.393 31.823 -0.147 0.000 0.994 293 V HN 0.722 nan 8.190 nan 0.000 0.431 294 I N 5.087 125.099 120.570 -0.931 0.000 2.396 294 I HA 0.287 4.457 4.170 -0.000 0.000 0.289 294 I C 0.929 176.718 176.117 -0.547 0.000 1.056 294 I CA -0.185 60.845 61.300 -0.451 0.000 1.365 294 I CB 0.999 38.983 38.000 -0.025 0.000 1.407 294 I HN 0.519 nan 8.210 nan 0.000 0.509 295 K N 3.186 123.505 120.400 -0.136 0.000 2.287 295 K HA 0.130 4.450 4.320 -0.000 0.000 0.199 295 K C 0.396 177.158 176.600 0.271 0.000 1.061 295 K CA 0.418 56.690 56.287 -0.025 0.000 0.976 295 K CB 0.326 32.830 32.500 0.006 0.000 0.898 295 K HN 0.742 nan 8.250 nan 0.000 0.492 296 S N -1.697 114.198 115.700 0.324 0.000 2.634 296 S HA 0.688 5.158 4.470 -0.000 0.000 0.296 296 S C 0.893 175.683 174.600 0.317 0.000 1.104 296 S CA -0.391 58.008 58.200 0.331 0.000 0.920 296 S CB 1.799 65.124 63.200 0.209 0.000 1.111 296 S HN 0.005 nan 8.310 nan 0.000 0.493 297 A N 0.895 123.815 122.820 0.166 0.000 1.933 297 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 297 A C 1.798 179.438 177.584 0.094 0.000 1.175 297 A CA 1.837 53.930 52.037 0.093 0.000 0.628 297 A CB -1.179 17.849 19.000 0.047 0.000 0.814 297 A HN 0.865 nan 8.150 nan 0.000 0.444 298 E N -0.135 120.146 120.200 0.135 0.000 2.110 298 E HA -0.176 4.173 4.350 -0.000 0.000 0.193 298 E C 1.866 178.596 176.600 0.216 0.000 0.988 298 E CA 1.401 57.906 56.400 0.174 0.000 0.804 298 E CB -0.265 29.555 29.700 0.201 0.000 0.745 298 E HN 0.829 nan 8.360 nan 0.000 0.458 299 E N 0.124 120.470 120.200 0.244 0.000 2.072 299 E HA -0.246 4.103 4.350 -0.000 0.000 0.190 299 E C 2.025 178.652 176.600 0.045 0.000 0.982 299 E CA 1.003 57.517 56.400 0.189 0.000 0.803 299 E CB 0.079 29.948 29.700 0.281 0.000 0.755 299 E HN 0.123 nan 8.360 nan 0.000 0.453 300 Q N 1.220 121.065 119.800 0.076 0.000 2.050 300 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 300 Q C 1.647 177.564 176.000 -0.138 0.000 0.980 300 Q CA 2.203 58.001 55.803 -0.009 0.000 0.840 300 Q CB -0.330 28.248 28.738 -0.267 0.000 0.898 300 Q HN 0.248 nan 8.270 nan 0.000 0.424 301 N N -0.094 118.534 118.700 -0.121 0.000 2.084 301 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 301 N C 1.660 177.078 175.510 -0.153 0.000 1.030 301 N CA 1.541 54.524 53.050 -0.111 0.000 0.849 301 N CB -0.708 37.759 38.487 -0.034 0.000 1.012 301 N HN 0.452 nan 8.380 nan 0.000 0.423 302 F N 1.943 121.679 119.950 -0.356 0.000 2.046 302 F HA -0.140 4.386 4.527 -0.000 0.000 0.297 302 F C 2.153 177.615 175.800 -0.563 0.000 1.123 302 F CA 1.188 58.853 58.000 -0.557 0.000 1.199 302 F CB -0.342 37.973 39.000 -1.141 0.000 0.972 302 F HN -0.098 nan 8.300 nan 0.000 0.474 303 L N 0.191 120.772 121.223 -1.070 0.000 2.017 303 L HA -0.239 4.100 4.340 -0.000 0.000 0.208 303 L C 2.627 178.853 176.870 -1.073 0.000 1.073 303 L CA 1.716 55.809 54.840 -1.247 0.000 0.745 303 L CB -0.964 40.570 42.059 -0.875 0.000 0.894 303 L HN 0.278 nan 8.230 nan 0.000 0.432 304 Q N 0.408 119.799 119.800 -0.681 0.000 2.096 304 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 304 Q C 2.177 177.954 176.000 -0.373 0.000 0.982 304 Q CA 1.784 57.342 55.803 -0.407 0.000 0.850 304 Q CB -0.312 28.380 28.738 -0.076 0.000 0.901 304 Q HN 0.441 nan 8.270 nan 0.000 0.422 305 L N -0.243 120.765 121.223 -0.359 0.000 2.056 305 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 305 L C 2.529 179.191 176.870 -0.347 0.000 1.078 305 L CA 1.198 55.867 54.840 -0.284 0.000 0.749 305 L CB -0.384 41.549 42.059 -0.209 0.000 0.901 305 L HN 0.358 nan 8.230 nan 0.000 0.433 306 Q N -0.578 118.923 119.800 -0.499 0.000 2.084 306 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 306 Q C 2.349 178.076 176.000 -0.455 0.000 0.978 306 Q CA 1.847 57.356 55.803 -0.491 0.000 0.844 306 Q CB -0.239 28.085 28.738 -0.689 0.000 0.898 306 Q HN 0.489 nan 8.270 nan 0.000 0.426 307 S N 0.845 116.233 115.700 -0.520 0.000 2.348 307 S HA -0.132 4.338 4.470 -0.000 0.000 0.221 307 S C 2.099 176.495 174.600 -0.341 0.000 1.033 307 S CA 1.246 59.188 58.200 -0.429 0.000 1.010 307 S CB -0.360 62.583 63.200 -0.429 0.000 0.891 307 S HN 0.330 nan 8.310 nan 0.000 0.442 308 S N 1.296 116.820 115.700 -0.293 0.000 2.359 308 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 308 S C 2.021 176.481 174.600 -0.234 0.000 1.035 308 S CA 1.193 59.250 58.200 -0.237 0.000 1.018 308 S CB -0.222 62.870 63.200 -0.179 0.000 0.876 308 S HN 0.419 nan 8.310 nan 0.000 0.448 309 R N 0.748 121.108 120.500 -0.233 0.000 2.105 309 R HA -0.059 4.281 4.340 -0.000 0.000 0.239 309 R C 2.540 178.705 176.300 -0.226 0.000 1.135 309 R CA 1.677 57.654 56.100 -0.205 0.000 0.967 309 R CB -0.523 29.659 30.300 -0.195 0.000 0.861 309 R HN 0.599 nan 8.270 nan 0.000 0.442 310 S N 0.682 116.212 115.700 -0.282 0.000 2.607 310 S HA -0.021 4.449 4.470 -0.000 0.000 0.224 310 S C 0.350 174.752 174.600 -0.330 0.000 0.969 310 S CA -0.064 57.947 58.200 -0.316 0.000 0.927 310 S CB -0.242 62.723 63.200 -0.391 0.000 0.772 310 S HN 0.287 nan 8.310 nan 0.000 0.533 311 N N 1.524 120.042 118.700 -0.303 0.000 2.714 311 N HA -0.153 4.587 4.740 -0.000 0.000 0.252 311 N C -0.719 174.573 175.510 -0.363 0.000 1.014 311 N CA 0.849 53.718 53.050 -0.301 0.000 0.735 311 N CB -0.955 37.405 38.487 -0.212 0.000 0.924 311 N HN 0.662 nan 8.380 nan 0.000 0.540 312 R N -0.274 119.961 120.500 -0.441 0.000 2.621 312 R HA 0.383 4.722 4.340 -0.000 0.000 0.284 312 R C -0.558 175.555 176.300 -0.311 0.000 0.998 312 R CA -0.606 55.244 56.100 -0.417 0.000 0.895 312 R CB 1.015 30.844 30.300 -0.784 0.000 1.195 312 R HN -0.052 nan 8.270 nan 0.000 0.450 313 F N 1.412 121.377 119.950 0.024 0.000 2.472 313 F HA 0.200 4.727 4.527 -0.000 0.000 0.364 313 F C 0.606 176.427 175.800 0.035 0.000 1.090 313 F CA 0.467 58.474 58.000 0.013 0.000 1.188 313 F CB 1.278 40.253 39.000 -0.042 0.000 1.105 313 F HN 0.247 nan 8.300 nan 0.000 0.536 314 T N 2.553 117.229 114.554 0.203 0.000 2.848 314 T HA 0.246 4.596 4.350 -0.000 0.000 0.285 314 T C -0.655 174.251 174.700 0.344 0.000 0.995 314 T CA -0.856 61.393 62.100 0.248 0.000 0.970 314 T CB 0.756 69.770 68.868 0.243 0.000 0.976 314 T HN 0.423 nan 8.240 nan 0.000 0.441 315 W N 3.625 125.153 121.300 0.379 0.000 2.150 315 W HA 0.512 5.172 4.660 -0.000 0.000 0.341 315 W C 0.639 177.332 176.519 0.290 0.000 1.276 315 W CA -1.028 56.519 57.345 0.336 0.000 1.238 315 W CB 0.585 30.304 29.460 0.432 0.000 1.128 315 W HN 0.539 nan 8.180 nan 0.000 0.581 316 M N 0.867 120.748 119.600 0.467 0.000 2.619 316 M HA 0.658 5.138 4.480 -0.000 0.000 0.297 316 M C 0.268 176.784 176.300 0.360 0.000 1.229 316 M CA -0.906 54.561 55.300 0.277 0.000 0.860 316 M CB 1.720 34.188 32.600 -0.220 0.000 1.741 316 M HN 0.478 nan 8.290 nan 0.000 0.462 317 G N 2.092 111.106 108.800 0.356 0.000 3.197 317 G HA2 0.438 4.398 3.960 -0.000 0.000 0.257 317 G HA3 0.438 4.398 3.960 -0.000 0.000 0.257 317 G C -1.133 174.017 174.900 0.416 0.000 0.835 317 G CA -0.022 45.292 45.100 0.357 0.000 2.001 317 G HN 0.539 nan 8.290 nan 0.000 0.625 318 L N 1.127 122.512 121.223 0.270 0.000 2.422 318 L HA 0.822 5.161 4.340 -0.000 0.000 0.264 318 L C -0.331 176.556 176.870 0.030 0.000 0.984 318 L CA -0.388 54.374 54.840 -0.129 0.000 0.819 318 L CB 2.430 43.993 42.059 -0.827 0.000 1.330 318 L HN 0.308 nan 8.230 nan 0.000 0.410 319 S N 1.049 116.759 115.700 0.015 0.000 2.615 319 S HA 0.535 5.005 4.470 -0.000 0.000 0.268 319 S C -1.309 172.870 174.600 -0.702 0.000 1.146 319 S CA -0.140 57.858 58.200 -0.337 0.000 0.818 319 S CB 1.514 64.218 63.200 -0.826 0.000 1.111 319 S HN 0.729 nan 8.310 nan 0.000 0.465 320 D N 0.346 119.959 120.400 -1.311 0.000 2.650 320 D HA 0.219 4.859 4.640 -0.000 0.000 0.265 320 D C 1.122 177.020 176.300 -0.670 0.000 1.339 320 D CA -0.444 52.868 54.000 -1.147 0.000 0.816 320 D CB -0.303 39.388 40.800 -1.848 0.000 1.091 320 D HN 0.428 nan 8.370 nan 0.000 0.483 321 L N 0.446 121.351 121.223 -0.530 0.000 2.012 321 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 321 L C 2.433 179.172 176.870 -0.217 0.000 1.073 321 L CA 1.311 55.954 54.840 -0.328 0.000 0.748 321 L CB -0.429 41.481 42.059 -0.248 0.000 0.891 321 L HN 0.199 nan 8.230 nan 0.000 0.431 322 N N -0.128 118.462 118.700 -0.183 0.000 2.244 322 N HA -0.175 4.564 4.740 -0.000 0.000 0.183 322 N C 0.560 175.993 175.510 -0.128 0.000 1.016 322 N CA 0.885 53.865 53.050 -0.117 0.000 0.866 322 N CB 0.393 38.834 38.487 -0.076 0.000 0.980 322 N HN 0.221 nan 8.380 nan 0.000 0.430 323 Q N 1.000 120.690 119.800 -0.183 0.000 2.759 323 Q HA 0.164 4.504 4.340 -0.000 0.000 0.225 323 Q C -1.705 174.160 176.000 -0.225 0.000 0.823 323 Q CA -0.483 55.224 55.803 -0.160 0.000 0.828 323 Q CB 0.803 29.474 28.738 -0.111 0.000 1.425 323 Q HN 0.012 nan 8.270 nan 0.000 0.449 324 E N 1.968 122.039 120.200 -0.214 0.000 2.760 324 E HA 0.196 4.546 4.350 -0.000 0.000 0.268 324 E C 1.194 177.669 176.600 -0.209 0.000 0.935 324 E CA 2.540 58.798 56.400 -0.236 0.000 0.960 324 E CB 0.059 29.667 29.700 -0.153 0.000 0.931 324 E HN 0.871 nan 8.360 nan 0.000 0.483 325 G N 3.297 111.950 108.800 -0.244 0.000 2.328 325 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.256 325 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.256 325 G C 0.487 175.334 174.900 -0.088 0.000 1.014 325 G CA 0.573 45.613 45.100 -0.101 0.000 0.620 325 G HN 0.677 nan 8.290 nan 0.000 0.530 326 T N 1.330 115.755 114.554 -0.214 0.000 2.762 326 T HA 0.457 4.806 4.350 -0.000 0.000 0.303 326 T C -0.448 174.098 174.700 -0.256 0.000 0.977 326 T CA -0.257 61.773 62.100 -0.118 0.000 0.961 326 T CB 0.298 69.117 68.868 -0.081 0.000 0.944 326 T HN 0.308 nan 8.240 nan 0.000 0.481 327 W N 3.186 124.485 121.300 -0.002 0.000 2.335 327 W HA 0.457 5.117 4.660 -0.000 0.000 0.306 327 W C 0.576 177.029 176.519 -0.109 0.000 1.216 327 W CA -0.627 56.688 57.345 -0.050 0.000 1.237 327 W CB 0.606 30.091 29.460 0.041 0.000 1.243 327 W HN 0.489 nan 8.180 nan 0.000 0.493 328 Q N 3.269 123.067 119.800 -0.005 0.000 2.347 328 Q HA 0.370 4.710 4.340 -0.000 0.000 0.271 328 Q C -1.018 174.949 176.000 -0.056 0.000 1.064 328 Q CA -0.835 54.962 55.803 -0.009 0.000 0.800 328 Q CB 1.529 30.284 28.738 0.030 0.000 1.304 328 Q HN 0.514 nan 8.270 nan 0.000 0.438 329 W N 2.036 123.403 121.300 0.113 0.000 2.093 329 W HA 0.137 4.797 4.660 -0.001 0.000 0.352 329 W C 1.686 178.263 176.519 0.097 0.000 1.294 329 W CA -0.291 57.111 57.345 0.095 0.000 1.290 329 W CB 0.651 30.137 29.460 0.043 0.000 1.149 329 W HN 0.575 nan 8.180 nan 0.000 0.606 330 V N -0.790 119.338 119.914 0.357 0.000 2.759 330 V HA -0.220 3.900 4.120 -0.000 0.000 0.256 330 V C 1.314 177.495 176.094 0.145 0.000 1.080 330 V CA 2.036 64.452 62.300 0.194 0.000 1.101 330 V CB -0.805 31.065 31.823 0.078 0.000 0.698 330 V HN 0.692 nan 8.190 nan 0.000 0.477 331 D N 0.119 120.625 120.400 0.178 0.000 2.340 331 D HA 0.275 4.915 4.640 -0.000 0.000 0.220 331 D C 1.620 177.991 176.300 0.118 0.000 1.039 331 D CA 0.865 54.932 54.000 0.111 0.000 0.866 331 D CB 0.382 41.229 40.800 0.078 0.000 0.913 331 D HN 0.741 nan 8.370 nan 0.000 0.523 332 G N 0.549 109.444 108.800 0.159 0.000 2.399 332 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.216 332 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.216 332 G C 0.459 175.465 174.900 0.176 0.000 1.096 332 G CA 0.236 45.419 45.100 0.138 0.000 0.650 332 G HN 0.902 nan 8.290 nan 0.000 0.512 333 S N 3.137 118.958 115.700 0.202 0.000 2.561 333 S HA 0.459 4.929 4.470 -0.000 0.000 0.294 333 S C -1.565 173.255 174.600 0.366 0.000 1.294 333 S CA 0.204 58.544 58.200 0.233 0.000 1.055 333 S CB 1.403 64.701 63.200 0.164 0.000 0.819 333 S HN 0.710 nan 8.310 nan 0.000 0.503 334 P HA 0.262 nan 4.420 nan 0.000 0.278 334 P C -0.562 176.956 177.300 0.364 0.000 1.258 334 P CA -0.898 62.362 63.100 0.267 0.000 0.811 334 P CB 0.615 32.429 31.700 0.189 0.000 1.063 335 L N 2.422 123.813 121.223 0.280 0.000 2.369 335 L HA 0.161 4.501 4.340 -0.000 0.000 0.279 335 L C -0.063 177.024 176.870 0.361 0.000 1.108 335 L CA 0.016 55.060 54.840 0.340 0.000 0.852 335 L CB -0.992 41.230 42.059 0.271 0.000 1.169 335 L HN 0.211 nan 8.230 nan 0.000 0.452 336 L N 7.209 128.689 121.223 0.428 0.000 2.472 336 L HA 0.214 4.553 4.340 -0.000 0.000 0.260 336 L C -1.213 175.890 176.870 0.389 0.000 1.209 336 L CA -1.384 53.704 54.840 0.412 0.000 0.817 336 L CB 0.047 42.413 42.059 0.511 0.000 1.106 336 L HN 0.513 nan 8.230 nan 0.000 0.479 337 P HA -0.102 nan 4.420 nan 0.000 0.221 337 P C 1.320 178.678 177.300 0.096 0.000 1.150 337 P CA 0.796 63.996 63.100 0.166 0.000 0.800 337 P CB 0.205 31.973 31.700 0.114 0.000 0.787 338 S N -2.472 113.284 115.700 0.094 0.000 2.603 338 S HA 0.001 4.471 4.470 -0.000 0.000 0.229 338 S C 1.306 175.685 174.600 -0.368 0.000 0.972 338 S CA 0.635 58.761 58.200 -0.124 0.000 0.935 338 S CB -1.306 61.809 63.200 -0.143 0.000 0.769 338 S HN 0.049 nan 8.310 nan 0.000 0.536 339 F N 1.249 121.156 119.950 -0.071 0.000 2.694 339 F HA 0.430 4.957 4.527 -0.000 0.000 0.292 339 F C 2.083 177.638 175.800 -0.408 0.000 1.121 339 F CA -0.369 57.529 58.000 -0.170 0.000 1.352 339 F CB 0.064 39.241 39.000 0.296 0.000 1.107 339 F HN 0.032 nan 8.300 nan 0.000 0.597 340 K N 0.940 121.347 120.400 0.011 0.000 2.293 340 K HA -0.287 4.033 4.320 -0.000 0.000 0.204 340 K C 1.925 178.468 176.600 -0.095 0.000 1.045 340 K CA 1.831 58.164 56.287 0.076 0.000 0.933 340 K CB -0.415 32.182 32.500 0.162 0.000 0.736 340 K HN 0.523 nan 8.250 nan 0.000 0.463 341 Q N -0.229 119.346 119.800 -0.375 0.000 2.291 341 Q HA -0.167 4.172 4.340 -0.000 0.000 0.205 341 Q C 1.204 176.907 176.000 -0.494 0.000 0.970 341 Q CA 1.414 56.960 55.803 -0.429 0.000 0.876 341 Q CB -0.433 27.970 28.738 -0.558 0.000 0.935 341 Q HN 0.498 nan 8.270 nan 0.000 0.455 342 Y N -0.629 119.339 120.300 -0.554 0.000 2.571 342 Y HA -0.008 4.542 4.550 -0.000 0.000 0.294 342 Y C 0.283 175.726 175.900 -0.762 0.000 1.141 342 Y CA -0.772 56.802 58.100 -0.875 0.000 1.308 342 Y CB -0.003 37.448 38.460 -1.682 0.000 1.002 342 Y HN 0.108 nan 8.280 nan 0.000 0.551 343 W N 2.356 123.481 121.300 -0.292 0.000 2.210 343 W HA 0.006 4.666 4.660 -0.001 0.000 0.330 343 W C 0.457 176.945 176.519 -0.051 0.000 1.334 343 W CA -0.564 56.724 57.345 -0.095 0.000 1.227 343 W CB 0.234 29.641 29.460 -0.088 0.000 1.178 343 W HN -0.054 nan 8.180 nan 0.000 0.560 344 N N 2.349 121.243 118.700 0.325 0.000 2.340 344 N HA 0.001 4.741 4.740 -0.000 0.000 0.236 344 N C 0.138 175.736 175.510 0.147 0.000 1.296 344 N CA -0.255 52.910 53.050 0.191 0.000 0.896 344 N CB 0.290 38.895 38.487 0.196 0.000 1.127 344 N HN 0.356 nan 8.380 nan 0.000 0.442 345 R N 0.264 120.817 120.500 0.089 0.000 2.480 345 R HA 0.093 4.432 4.340 -0.000 0.000 0.303 345 R C 0.966 177.292 176.300 0.043 0.000 0.985 345 R CA 1.185 57.318 56.100 0.055 0.000 1.051 345 R CB -0.469 29.854 30.300 0.038 0.000 0.935 345 R HN 0.810 nan 8.270 nan 0.000 0.410 346 G N 2.968 111.779 108.800 0.019 0.000 2.258 346 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.233 346 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.233 346 G C -0.228 174.646 174.900 -0.044 0.000 1.006 346 G CA 0.043 45.139 45.100 -0.007 0.000 0.620 346 G HN 0.599 nan 8.290 nan 0.000 0.511 347 E N 2.065 122.249 120.200 -0.028 0.000 2.349 347 E HA 0.457 4.807 4.350 -0.000 0.000 0.265 347 E C -2.298 174.044 176.600 -0.431 0.000 1.064 347 E CA -1.710 54.606 56.400 -0.141 0.000 0.886 347 E CB 1.132 30.878 29.700 0.077 0.000 1.036 347 E HN 0.340 nan 8.360 nan 0.000 0.413 348 P HA 0.123 nan 4.420 nan 0.000 0.286 348 P C -0.055 177.064 177.300 -0.301 0.000 1.269 348 P CA -0.300 62.347 63.100 -0.754 0.000 0.787 348 P CB 0.731 31.726 31.700 -1.175 0.000 0.920 349 N N 2.422 121.028 118.700 -0.155 0.000 2.322 349 N HA -0.080 4.659 4.740 -0.000 0.000 0.181 349 N C 0.609 176.094 175.510 -0.041 0.000 1.088 349 N CA 0.014 53.016 53.050 -0.079 0.000 0.885 349 N CB -1.060 37.398 38.487 -0.048 0.000 1.013 349 N HN 0.311 nan 8.380 nan 0.000 0.472 350 N N -0.313 118.377 118.700 -0.018 0.000 2.714 350 N HA -0.178 4.562 4.740 -0.000 0.000 0.250 350 N C -0.851 174.655 175.510 -0.008 0.000 1.117 350 N CA 0.799 53.848 53.050 -0.001 0.000 0.719 350 N CB -1.741 36.737 38.487 -0.016 0.000 1.081 350 N HN 0.381 nan 8.380 nan 0.000 0.557 351 V N -2.223 117.688 119.914 -0.006 0.000 2.493 351 V HA 0.486 4.606 4.120 -0.000 0.000 0.292 351 V C 1.787 177.879 176.094 -0.003 0.000 1.016 351 V CA 0.254 62.550 62.300 -0.007 0.000 1.097 351 V CB 0.602 32.422 31.823 -0.006 0.000 0.947 351 V HN 0.688 nan 8.190 nan 0.000 0.479 352 G N 2.331 111.126 108.800 -0.007 0.000 2.162 352 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 352 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 352 G C 0.190 175.085 174.900 -0.008 0.000 0.976 352 G CA 0.774 45.870 45.100 -0.006 0.000 0.655 352 G HN 2.151 nan 8.290 nan 0.000 0.533 353 E N -0.326 119.866 120.200 -0.014 0.000 4.734 353 E HA -0.122 4.227 4.350 -0.000 0.000 0.167 353 E C -0.237 176.353 176.600 -0.017 0.000 1.498 353 E CA 1.305 57.690 56.400 -0.026 0.000 1.080 353 E CB -1.460 28.220 29.700 -0.034 0.000 1.040 353 E HN 0.783 nan 8.360 nan 0.000 0.357 354 E N 3.105 123.305 120.200 -0.001 0.000 2.114 354 E HA 0.266 4.616 4.350 -0.000 0.000 0.266 354 E C -0.274 176.334 176.600 0.013 0.000 0.896 354 E CA -0.661 55.759 56.400 0.034 0.000 0.750 354 E CB 1.015 30.767 29.700 0.086 0.000 1.121 354 E HN 0.284 nan 8.360 nan 0.000 0.413 355 D N 1.519 121.862 120.400 -0.095 0.000 2.398 355 D HA 0.088 4.728 4.640 -0.000 0.000 0.210 355 D C -0.130 175.925 176.300 -0.409 0.000 1.094 355 D CA 0.117 53.941 54.000 -0.294 0.000 0.839 355 D CB 0.387 40.976 40.800 -0.352 0.000 0.963 355 D HN 0.256 nan 8.370 nan 0.000 0.506 356 c N 1.070 119.505 118.600 -0.275 0.000 2.493 356 c HA 0.855 5.424 4.570 -0.000 0.000 0.326 356 c C 0.407 174.549 174.090 0.086 0.000 1.200 356 c CA -0.877 55.102 56.329 -0.583 0.000 1.739 356 c CB 1.472 43.139 42.510 -1.404 0.000 2.300 356 c HN 0.273 nan 8.230 nan 0.000 0.500 357 A N 1.990 124.861 122.820 0.085 0.000 2.325 357 A HA 0.826 5.146 4.320 -0.000 0.000 0.333 357 A C -0.448 177.250 177.584 0.190 0.000 1.155 357 A CA -0.388 51.712 52.037 0.104 0.000 0.814 357 A CB 0.681 19.504 19.000 -0.295 0.000 1.206 357 A HN 0.944 nan 8.150 nan 0.000 0.482 358 E N 0.393 120.629 120.200 0.061 0.000 2.433 358 E HA 0.673 5.023 4.350 -0.000 0.000 0.273 358 E C -1.681 174.797 176.600 -0.204 0.000 0.950 358 E CA -0.774 55.637 56.400 0.019 0.000 0.796 358 E CB 1.148 30.898 29.700 0.084 0.000 1.330 358 E HN 0.369 nan 8.360 nan 0.000 0.455 359 F N 1.091 121.085 119.950 0.072 0.000 2.391 359 F HA 0.344 4.871 4.527 -0.001 0.000 0.359 359 F C 0.326 176.186 175.800 0.100 0.000 1.122 359 F CA -0.390 57.656 58.000 0.076 0.000 1.120 359 F CB 1.882 40.876 39.000 -0.010 0.000 1.142 359 F HN 0.334 nan 8.300 nan 0.000 0.483 360 S N 3.426 119.311 115.700 0.308 0.000 2.718 360 S HA 0.589 5.059 4.470 -0.000 0.000 0.294 360 S C 0.459 175.144 174.600 0.141 0.000 1.157 360 S CA 0.136 58.491 58.200 0.258 0.000 1.121 360 S CB 0.143 63.593 63.200 0.418 0.000 1.015 360 S HN 1.146 nan 8.310 nan 0.000 0.479 361 G N 5.477 114.264 108.800 -0.022 0.000 2.677 361 G HA2 -0.405 3.554 3.960 -0.000 0.000 0.321 361 G HA3 -0.405 3.554 3.960 -0.000 0.000 0.321 361 G C 0.992 175.900 174.900 0.015 0.000 1.181 361 G CA 0.646 45.730 45.100 -0.026 0.000 0.965 361 G HN 0.656 nan 8.290 nan 0.000 0.548 362 N N 2.445 121.173 118.700 0.046 0.000 2.395 362 N HA 0.223 4.962 4.740 -0.000 0.000 0.175 362 N C 1.150 176.706 175.510 0.077 0.000 1.029 362 N CA 1.921 54.996 53.050 0.042 0.000 0.897 362 N CB 0.120 38.626 38.487 0.032 0.000 0.991 362 N HN 0.950 nan 8.380 nan 0.000 0.441 363 G N -0.933 107.947 108.800 0.132 0.000 2.976 363 G HA2 0.402 4.362 3.960 -0.000 0.000 0.276 363 G HA3 0.402 4.362 3.960 -0.000 0.000 0.276 363 G C -1.599 173.505 174.900 0.341 0.000 1.207 363 G CA -0.549 44.635 45.100 0.139 0.000 0.803 363 G HN 0.094 nan 8.290 nan 0.000 0.572 364 W N 0.128 121.422 121.300 -0.011 0.000 2.436 364 W HA 0.739 5.398 4.660 -0.000 0.000 0.347 364 W C -0.032 176.588 176.519 0.168 0.000 1.136 364 W CA -1.159 56.102 57.345 -0.141 0.000 1.286 364 W CB 1.130 30.159 29.460 -0.719 0.000 1.253 364 W HN 0.556 nan 8.180 nan 0.000 0.617 365 N N 0.961 119.924 118.700 0.439 0.000 2.331 365 N HA 0.204 4.944 4.740 -0.000 0.000 0.280 365 N C -1.810 173.947 175.510 0.411 0.000 1.155 365 N CA -0.508 52.809 53.050 0.445 0.000 0.822 365 N CB 1.605 40.259 38.487 0.278 0.000 1.619 365 N HN 0.335 nan 8.380 nan 0.000 0.476 366 D N 0.841 121.416 120.400 0.292 0.000 2.177 366 D HA 0.415 5.055 4.640 -0.000 0.000 0.247 366 D C -0.945 175.479 176.300 0.205 0.000 1.063 366 D CA -0.088 54.070 54.000 0.264 0.000 0.867 366 D CB 1.827 42.758 40.800 0.219 0.000 1.168 366 D HN 0.426 nan 8.370 nan 0.000 0.445 367 D N 0.249 120.803 120.400 0.257 0.000 2.610 367 D HA 0.260 4.900 4.640 -0.000 0.000 0.271 367 D C -1.012 175.427 176.300 0.232 0.000 1.174 367 D CA -0.634 53.491 54.000 0.209 0.000 0.949 367 D CB 1.667 42.574 40.800 0.179 0.000 1.430 367 D HN 0.027 nan 8.370 nan 0.000 0.467 368 K N 0.409 120.922 120.400 0.188 0.000 2.416 368 K HA 0.160 4.480 4.320 -0.000 0.000 0.283 368 K C 0.982 177.740 176.600 0.263 0.000 1.037 368 K CA -0.015 56.364 56.287 0.154 0.000 0.995 368 K CB 0.051 32.615 32.500 0.107 0.000 0.938 368 K HN 0.334 nan 8.250 nan 0.000 0.475 369 c N 1.869 120.528 118.600 0.099 0.000 2.419 369 c HA -0.133 4.437 4.570 -0.000 0.000 0.281 369 c C 1.695 175.912 174.090 0.212 0.000 1.336 369 c CA 0.858 57.202 56.329 0.025 0.000 1.770 369 c CB -1.513 40.955 42.510 -0.070 0.000 1.929 369 c HN 0.978 nan 8.230 nan 0.000 0.509 370 N N 1.080 119.891 118.700 0.185 0.000 2.453 370 N HA -0.035 4.705 4.740 -0.000 0.000 0.183 370 N C 0.271 175.917 175.510 0.225 0.000 1.041 370 N CA 0.516 53.669 53.050 0.172 0.000 0.900 370 N CB -0.467 38.080 38.487 0.099 0.000 0.961 370 N HN 0.446 nan 8.380 nan 0.000 0.443 371 L N 0.974 122.380 121.223 0.305 0.000 2.453 371 L HA 0.216 4.556 4.340 -0.000 0.000 0.272 371 L C 0.348 177.432 176.870 0.358 0.000 1.182 371 L CA -0.798 54.203 54.840 0.270 0.000 0.858 371 L CB 0.450 42.629 42.059 0.199 0.000 1.120 371 L HN 0.204 nan 8.230 nan 0.000 0.474 372 A N 5.285 128.217 122.820 0.187 0.000 2.320 372 A HA 0.557 4.877 4.320 -0.000 0.000 0.287 372 A C -0.241 177.355 177.584 0.020 0.000 1.181 372 A CA -0.333 51.803 52.037 0.165 0.000 0.831 372 A CB 0.267 19.312 19.000 0.074 0.000 1.102 372 A HN 0.789 nan 8.150 nan 0.000 0.513 373 K N 1.125 121.528 120.400 0.004 0.000 2.495 373 K HA 0.561 4.880 4.320 -0.000 0.000 0.268 373 K C -1.295 175.280 176.600 -0.043 0.000 1.008 373 K CA -0.675 55.475 56.287 -0.227 0.000 0.882 373 K CB 1.412 33.439 32.500 -0.787 0.000 1.443 373 K HN 0.532 nan 8.250 nan 0.000 0.447 374 F N 0.880 120.861 119.950 0.051 0.000 2.406 374 F HA 0.329 4.856 4.527 -0.000 0.000 0.327 374 F C 0.346 176.292 175.800 0.244 0.000 1.153 374 F CA 0.307 58.353 58.000 0.077 0.000 1.218 374 F CB 0.454 39.392 39.000 -0.104 0.000 1.215 374 F HN 0.552 nan 8.300 nan 0.000 0.570 375 W N 0.928 122.394 121.300 0.277 0.000 3.038 375 W HA 0.826 5.486 4.660 -0.000 0.000 0.347 375 W C -2.407 174.214 176.519 0.170 0.000 1.219 375 W CA -1.418 56.095 57.345 0.279 0.000 1.142 375 W CB 0.698 30.348 29.460 0.315 0.000 1.484 375 W HN 0.261 nan 8.180 nan 0.000 0.586 376 I N 2.709 123.489 120.570 0.351 0.000 2.478 376 I HA 0.347 4.517 4.170 -0.000 0.000 0.287 376 I C -0.731 175.618 176.117 0.386 0.000 1.042 376 I CA -0.655 60.750 61.300 0.176 0.000 1.067 376 I CB 1.487 39.557 38.000 0.117 0.000 1.233 376 I HN 0.457 nan 8.210 nan 0.000 0.431 377 c N 4.988 123.794 118.600 0.344 0.000 2.370 377 c HA 0.567 5.137 4.570 -0.000 0.000 0.354 377 c C 0.205 174.477 174.090 0.304 0.000 1.218 377 c CA -0.512 56.033 56.329 0.361 0.000 2.154 377 c CB 1.085 43.834 42.510 0.398 0.000 2.391 377 c HN 0.719 nan 8.230 nan 0.000 0.540 378 K N 2.518 123.067 120.400 0.248 0.000 2.468 378 K HA 0.659 4.978 4.320 -0.000 0.000 0.252 378 K C -1.296 175.341 176.600 0.061 0.000 0.932 378 K CA -0.396 55.924 56.287 0.055 0.000 0.794 378 K CB 1.299 33.767 32.500 -0.053 0.000 1.241 378 K HN 0.931 nan 8.250 nan 0.000 0.428 379 K N 0.561 120.950 120.400 -0.018 0.000 2.587 379 K HA 0.250 4.570 4.320 -0.000 0.000 0.276 379 K C -1.014 175.543 176.600 -0.072 0.000 0.956 379 K CA -0.859 55.412 56.287 -0.026 0.000 0.857 379 K CB 1.327 33.822 32.500 -0.007 0.000 1.431 379 K HN 0.610 nan 8.250 nan 0.000 0.420 380 S N 0.969 116.640 115.700 -0.049 0.000 2.573 380 S HA 0.406 4.876 4.470 -0.000 0.000 0.277 380 S C 0.568 175.165 174.600 -0.005 0.000 1.346 380 S CA -0.273 57.912 58.200 -0.026 0.000 1.034 380 S CB 0.696 63.890 63.200 -0.010 0.000 0.879 380 S HN 0.824 nan 8.310 nan 0.000 0.528 381 A N 1.878 124.733 122.820 0.060 0.000 2.272 381 A HA 0.735 5.055 4.320 -0.000 0.000 0.275 381 A C 0.902 178.515 177.584 0.049 0.000 1.096 381 A CA -0.325 51.779 52.037 0.113 0.000 0.822 381 A CB -0.480 18.717 19.000 0.328 0.000 1.088 381 A HN 1.619 nan 8.150 nan 0.000 0.495 382 A N 0.000 122.833 122.820 0.022 0.000 2.254 382 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 382 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 382 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 382 A HN 0.000 nan 8.150 nan 0.000 0.486