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 3mah_1_A DATA FIRST_RESID 296 DATA SEQUENCE DCIKAVAAKD GITVIKVKSS NKLLSWHFXR KLFEIFEFYQ EPVDXVATSE DATA SEQUENCE VGVSLTIDND KNLPDIVRAL SDIGDVTVDK DXVIICIVGX XXXXXVGFEA DATA SEQUENCE RIINALKGVP VRXISYGGSN YNVSVLVKAE DKKKALIALS NKLFN 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 296 D HA 0.000 nan 4.640 nan 0.000 0.175 296 D C 0.000 176.304 176.300 0.007 0.000 2.045 296 D CA 0.000 54.008 54.000 0.013 0.000 0.868 296 D CB 0.000 40.811 40.800 0.018 0.000 0.688 297 C N 2.101 121.405 119.300 0.007 0.000 2.582 297 C HA 0.501 4.905 4.460 -0.093 0.000 0.477 297 C C -0.072 174.927 174.990 0.015 0.000 1.221 297 C CA -0.531 58.489 59.018 0.002 0.000 1.572 297 C CB -2.174 25.568 27.740 0.003 0.000 1.866 297 C HN 0.360 nan 8.230 nan 0.000 0.594 298 I N 1.681 122.261 120.570 0.017 0.000 2.433 298 I HA 0.368 4.483 4.170 -0.093 0.000 0.292 298 I C -0.200 175.946 176.117 0.049 0.000 1.001 298 I CA -0.347 60.978 61.300 0.042 0.000 1.119 298 I CB 1.504 39.531 38.000 0.044 0.000 1.289 298 I HN 0.242 nan 8.210 nan 0.000 0.438 299 K N 5.225 125.693 120.400 0.114 0.000 2.244 299 K HA 0.856 5.120 4.320 -0.093 0.000 0.260 299 K C -0.995 175.756 176.600 0.252 0.000 0.951 299 K CA -0.585 55.791 56.287 0.147 0.000 0.826 299 K CB 2.608 35.237 32.500 0.214 0.000 1.108 299 K HN 0.719 nan 8.250 nan 0.000 0.433 300 A N 1.743 124.658 122.820 0.159 0.000 2.572 300 A HA 0.605 4.869 4.320 -0.093 0.000 0.295 300 A C -1.720 175.935 177.584 0.118 0.000 1.072 300 A CA -0.718 51.448 52.037 0.215 0.000 0.691 300 A CB 1.983 21.073 19.000 0.151 0.000 1.291 300 A HN 0.437 nan 8.150 nan 0.000 0.404 301 V N 0.977 120.990 119.914 0.166 0.000 2.531 301 V HA 0.857 4.922 4.120 -0.093 0.000 0.301 301 V C -0.243 175.915 176.094 0.107 0.000 1.034 301 V CA 0.239 62.596 62.300 0.094 0.000 0.865 301 V CB 1.314 33.176 31.823 0.065 0.000 0.995 301 V HN 2.034 nan 8.190 nan 0.000 0.424 302 A N 5.474 128.340 122.820 0.076 0.000 2.393 302 A HA 1.009 5.273 4.320 -0.093 0.000 0.306 302 A C -0.412 177.203 177.584 0.052 0.000 1.050 302 A CA -0.144 51.932 52.037 0.066 0.000 0.724 302 A CB 1.872 20.909 19.000 0.061 0.000 1.248 302 A HN 1.974 nan 8.150 nan 0.000 0.424 303 A N 1.788 124.636 122.820 0.046 0.000 2.355 303 A HA 0.770 5.035 4.320 -0.093 0.000 0.317 303 A C -0.455 177.149 177.584 0.034 0.000 1.094 303 A CA -0.617 51.443 52.037 0.038 0.000 0.764 303 A CB 1.129 20.150 19.000 0.035 0.000 1.230 303 A HN 0.765 nan 8.150 nan 0.000 0.448 304 K N 2.414 122.833 120.400 0.031 0.000 2.483 304 K HA 0.365 4.629 4.320 -0.093 0.000 0.256 304 K C -1.276 175.340 176.600 0.026 0.000 0.961 304 K CA -0.587 55.717 56.287 0.029 0.000 0.873 304 K CB 0.867 33.385 32.500 0.030 0.000 1.107 304 K HN 0.798 nan 8.250 nan 0.000 0.432 305 D N 1.492 121.906 120.400 0.024 0.000 2.423 305 D HA 0.239 4.823 4.640 -0.093 0.000 0.255 305 D C 0.770 177.084 176.300 0.022 0.000 1.174 305 D CA 0.687 54.700 54.000 0.022 0.000 1.008 305 D CB 1.178 41.990 40.800 0.020 0.000 1.101 305 D HN 0.805 nan 8.370 nan 0.000 0.516 306 G N 0.051 108.863 108.800 0.020 0.000 2.198 306 G HA2 -0.200 3.704 3.960 -0.093 0.000 0.257 306 G HA3 -0.200 3.704 3.960 -0.093 0.000 0.257 306 G C 0.066 174.980 174.900 0.023 0.000 1.042 306 G CA -0.258 44.854 45.100 0.020 0.000 0.791 306 G HN 0.300 nan 8.290 nan 0.000 0.502 307 I N 0.640 121.224 120.570 0.024 0.000 2.428 307 I HA 0.473 4.587 4.170 -0.093 0.000 0.296 307 I C 0.634 176.768 176.117 0.028 0.000 0.985 307 I CA -0.113 61.205 61.300 0.029 0.000 1.260 307 I CB 1.401 39.419 38.000 0.029 0.000 1.389 307 I HN 0.004 nan 8.210 nan 0.000 0.484 308 T N 4.926 119.501 114.554 0.035 0.000 2.807 308 T HA 0.400 4.694 4.350 -0.093 0.000 0.279 308 T C -0.446 174.280 174.700 0.042 0.000 0.993 308 T CA -0.399 61.722 62.100 0.035 0.000 0.970 308 T CB 2.198 71.088 68.868 0.036 0.000 0.950 308 T HN 0.368 nan 8.240 nan 0.000 0.441 309 V N 5.618 125.554 119.914 0.036 0.000 2.427 309 V HA 0.623 4.687 4.120 -0.093 0.000 0.286 309 V C -0.804 175.318 176.094 0.046 0.000 1.034 309 V CA -0.765 61.558 62.300 0.038 0.000 0.893 309 V CB 0.754 32.594 31.823 0.028 0.000 0.982 309 V HN 0.787 nan 8.190 nan 0.000 0.452 310 I N 6.693 127.299 120.570 0.061 0.000 2.406 310 I HA 0.505 4.619 4.170 -0.093 0.000 0.290 310 I C -0.283 175.873 176.117 0.066 0.000 0.999 310 I CA -0.634 60.710 61.300 0.075 0.000 1.124 310 I CB 1.723 39.805 38.000 0.137 0.000 1.289 310 I HN 0.520 nan 8.210 nan 0.000 0.441 311 K N 6.215 126.649 120.400 0.058 0.000 2.307 311 K HA 0.641 4.905 4.320 -0.093 0.000 0.263 311 K C -1.532 175.113 176.600 0.076 0.000 0.973 311 K CA -0.491 55.832 56.287 0.059 0.000 0.846 311 K CB 1.671 34.196 32.500 0.042 0.000 1.100 311 K HN 0.426 nan 8.250 nan 0.000 0.438 312 V N 5.299 125.281 119.914 0.112 0.000 2.376 312 V HA 0.277 4.341 4.120 -0.093 0.000 0.287 312 V C -0.567 175.616 176.094 0.149 0.000 1.015 312 V CA -0.938 61.459 62.300 0.160 0.000 0.834 312 V CB 1.303 33.276 31.823 0.249 0.000 1.001 312 V HN 0.714 nan 8.190 nan 0.000 0.428 313 K N 2.836 123.275 120.400 0.065 0.000 2.267 313 K HA 0.351 4.615 4.320 -0.093 0.000 0.282 313 K C 0.460 177.011 176.600 -0.082 0.000 1.078 313 K CA -0.045 56.227 56.287 -0.024 0.000 0.903 313 K CB 1.396 33.880 32.500 -0.027 0.000 1.111 313 K HN 0.660 nan 8.250 nan 0.000 0.475 314 S N 2.364 117.867 115.700 -0.329 0.000 2.558 314 S HA -0.078 4.336 4.470 -0.093 0.000 0.291 314 S C 0.419 174.879 174.600 -0.233 0.000 1.306 314 S CA -0.286 57.588 58.200 -0.544 0.000 1.056 314 S CB 0.519 62.923 63.200 -1.327 0.000 0.836 314 S HN 0.613 nan 8.310 nan 0.000 0.504 315 S N 3.640 119.280 115.700 -0.100 0.000 2.549 315 S HA 0.086 4.500 4.470 -0.093 0.000 0.286 315 S C 1.251 175.791 174.600 -0.101 0.000 1.314 315 S CA -0.474 57.691 58.200 -0.059 0.000 1.062 315 S CB 0.082 63.280 63.200 -0.003 0.000 0.865 315 S HN 0.804 nan 8.310 nan 0.000 0.498 316 N N 3.605 122.255 118.700 -0.083 0.000 2.272 316 N HA -0.071 4.614 4.740 -0.093 0.000 0.185 316 N C 1.307 176.772 175.510 -0.075 0.000 1.014 316 N CA 1.092 54.091 53.050 -0.084 0.000 0.870 316 N CB -0.297 38.154 38.487 -0.061 0.000 0.975 316 N HN 0.571 nan 8.380 nan 0.000 0.433 317 K N 0.238 120.605 120.400 -0.056 0.000 2.147 317 K HA 0.064 4.328 4.320 -0.093 0.000 0.205 317 K C 0.330 176.895 176.600 -0.058 0.000 1.049 317 K CA 0.429 56.688 56.287 -0.047 0.000 0.936 317 K CB -0.083 32.399 32.500 -0.030 0.000 0.722 317 K HN 0.187 nan 8.250 nan 0.000 0.446 318 L N 1.807 122.992 121.223 -0.063 0.000 2.290 318 L HA 0.206 4.490 4.340 -0.093 0.000 0.284 318 L C -0.187 176.594 176.870 -0.149 0.000 1.078 318 L CA -0.630 54.174 54.840 -0.060 0.000 0.815 318 L CB 0.717 42.797 42.059 0.035 0.000 1.162 318 L HN 0.039 nan 8.230 nan 0.000 0.435 319 L N 2.678 123.767 121.223 -0.224 0.000 2.453 319 L HA 0.001 4.285 4.340 -0.093 0.000 0.272 319 L C 1.653 178.220 176.870 -0.505 0.000 1.182 319 L CA -0.012 54.495 54.840 -0.554 0.000 0.858 319 L CB 1.342 42.828 42.059 -0.954 0.000 1.120 319 L HN 0.848 nan 8.230 nan 0.000 0.474 320 S N 2.377 117.807 115.700 -0.449 0.000 2.374 320 S HA -0.241 4.173 4.470 -0.093 0.000 0.227 320 S C 1.516 176.156 174.600 0.068 0.000 1.037 320 S CA 1.509 59.646 58.200 -0.105 0.000 1.024 320 S CB -0.742 62.455 63.200 -0.006 0.000 0.861 320 S HN 0.835 nan 8.310 nan 0.000 0.456 321 W N 1.574 122.905 121.300 0.053 0.000 2.374 321 W HA 0.038 4.642 4.660 -0.095 0.000 0.288 321 W C 2.130 178.654 176.519 0.008 0.000 1.218 321 W CA 0.952 58.294 57.345 -0.006 0.000 1.245 321 W CB -1.000 28.392 29.460 -0.113 0.000 1.126 321 W HN 0.284 nan 8.180 nan 0.000 0.545 322 H N -0.166 118.905 119.070 0.003 0.000 2.363 322 H HA -0.027 4.473 4.556 -0.093 0.000 0.301 322 H C 1.003 176.397 175.328 0.110 0.000 1.074 322 H CA 1.010 57.104 56.048 0.076 0.000 1.354 322 H CB -1.186 28.563 29.762 -0.022 0.000 1.397 322 H HN 0.193 nan 8.280 nan 0.000 0.516 326 K N 1.500 121.934 120.400 0.056 0.000 2.044 326 K HA -0.146 4.119 4.320 -0.093 0.000 0.210 326 K C 2.103 178.667 176.600 -0.061 0.000 1.049 326 K CA 2.130 58.412 56.287 -0.008 0.000 0.927 326 K CB -0.311 32.168 32.500 -0.035 0.000 0.713 326 K HN 0.064 nan 8.250 nan 0.000 0.443 327 L N 0.315 121.415 121.223 -0.205 0.000 1.971 327 L HA -0.209 4.075 4.340 -0.093 0.000 0.215 327 L C 2.050 178.901 176.870 -0.032 0.000 1.072 327 L CA 1.767 56.457 54.840 -0.249 0.000 0.758 327 L CB -0.365 41.351 42.059 -0.572 0.000 0.889 327 L HN 0.066 nan 8.230 nan 0.000 0.433 328 F N -0.067 119.932 119.950 0.081 0.000 2.365 328 F HA -0.151 4.319 4.527 -0.095 0.000 0.300 328 F C 2.530 178.432 175.800 0.170 0.000 1.090 328 F CA 1.488 59.574 58.000 0.143 0.000 1.408 328 F CB -0.428 38.596 39.000 0.039 0.000 1.060 328 F HN 0.312 nan 8.300 nan 0.000 0.534 329 E N 0.638 120.983 120.200 0.240 0.000 2.150 329 E HA -0.165 4.129 4.350 -0.093 0.000 0.193 329 E C 2.201 178.882 176.600 0.135 0.000 0.985 329 E CA 0.979 57.477 56.400 0.163 0.000 0.814 329 E CB -0.147 29.612 29.700 0.097 0.000 0.752 329 E HN 0.422 nan 8.360 nan 0.000 0.466 330 I N -0.056 120.571 120.570 0.095 0.000 2.252 330 I HA -0.217 3.897 4.170 -0.093 0.000 0.245 330 I C 1.656 177.816 176.117 0.071 0.000 1.102 330 I CA 0.857 62.166 61.300 0.015 0.000 1.385 330 I CB -0.175 37.764 38.000 -0.101 0.000 1.064 330 I HN 0.134 nan 8.210 nan 0.000 0.414 331 F N 0.850 120.870 119.950 0.118 0.000 2.234 331 F HA -0.189 4.283 4.527 -0.091 0.000 0.299 331 F C 2.557 178.457 175.800 0.166 0.000 1.087 331 F CA 1.370 59.462 58.000 0.153 0.000 1.340 331 F CB -0.364 38.683 39.000 0.079 0.000 1.031 331 F HN 0.112 nan 8.300 nan 0.000 0.500 332 E N 0.163 120.544 120.200 0.302 0.000 2.047 332 E HA -0.255 4.039 4.350 -0.093 0.000 0.191 332 E C 2.212 178.877 176.600 0.109 0.000 0.987 332 E CA 1.165 57.681 56.400 0.192 0.000 0.799 332 E CB -0.357 29.442 29.700 0.165 0.000 0.752 332 E HN 0.370 nan 8.360 nan 0.000 0.449 333 F N 0.356 120.250 119.950 -0.094 0.000 2.120 333 F HA -0.247 4.223 4.527 -0.094 0.000 0.300 333 F C 1.355 176.944 175.800 -0.352 0.000 1.095 333 F CA 1.567 59.392 58.000 -0.291 0.000 1.249 333 F CB -0.179 38.516 39.000 -0.509 0.000 0.995 333 F HN 0.100 nan 8.300 nan 0.000 0.480 334 Y N 0.699 121.061 120.300 0.103 0.000 2.461 334 Y HA 0.177 4.671 4.550 -0.093 0.000 0.277 334 Y C 0.730 176.627 175.900 -0.006 0.000 1.182 334 Y CA 0.006 58.107 58.100 0.002 0.000 1.276 334 Y CB -1.070 37.413 38.460 0.037 0.000 1.087 334 Y HN 0.186 nan 8.280 nan 0.000 0.519 335 Q N 0.406 120.263 119.800 0.096 0.000 2.453 335 Q HA -0.205 4.079 4.340 -0.093 0.000 0.294 335 Q C -0.940 175.140 176.000 0.134 0.000 1.295 335 Q CA 0.507 56.360 55.803 0.083 0.000 0.853 335 Q CB -1.155 27.595 28.738 0.019 0.000 1.193 335 Q HN 0.402 nan 8.270 nan 0.000 0.461 336 E N 1.476 121.804 120.200 0.214 0.000 2.134 336 E HA 0.285 4.579 4.350 -0.093 0.000 0.278 336 E C -2.045 174.686 176.600 0.219 0.000 0.959 336 E CA -1.870 54.669 56.400 0.231 0.000 0.783 336 E CB 0.955 30.855 29.700 0.333 0.000 1.095 336 E HN 0.119 nan 8.360 nan 0.000 0.399 337 P HA 0.151 nan 4.420 nan 0.000 0.275 337 P C -0.377 176.980 177.300 0.095 0.000 1.228 337 P CA -0.425 62.739 63.100 0.108 0.000 0.786 337 P CB 0.925 32.668 31.700 0.072 0.000 0.927 338 V N 3.701 123.653 119.914 0.064 0.000 2.313 338 V HA 0.160 4.224 4.120 -0.093 0.000 0.278 338 V C 0.436 176.544 176.094 0.023 0.000 1.017 338 V CA -0.483 61.827 62.300 0.017 0.000 0.823 338 V CB 1.029 32.835 31.823 -0.028 0.000 1.010 338 V HN 0.528 nan 8.190 nan 0.000 0.443 342 A N 1.945 124.799 122.820 0.057 0.000 2.476 342 A HA 0.877 5.142 4.320 -0.093 0.000 0.280 342 A C -0.263 177.361 177.584 0.068 0.000 1.081 342 A CA 0.018 52.089 52.037 0.056 0.000 0.753 342 A CB 1.573 20.600 19.000 0.044 0.000 1.248 342 A HN 1.357 nan 8.150 nan 0.000 0.424 343 T N -0.043 114.558 114.554 0.078 0.000 2.927 343 T HA 0.854 5.148 4.350 -0.093 0.000 0.281 343 T C 0.400 175.135 174.700 0.059 0.000 0.998 343 T CA 0.137 62.290 62.100 0.088 0.000 1.019 343 T CB 1.402 70.339 68.868 0.116 0.000 1.061 343 T HN 1.801 nan 8.240 nan 0.000 0.518 344 S N -0.181 115.547 115.700 0.046 0.000 2.705 344 S HA 0.457 4.871 4.470 -0.093 0.000 0.280 344 S C 0.745 175.348 174.600 0.005 0.000 1.174 344 S CA -0.644 57.569 58.200 0.023 0.000 0.823 344 S CB 1.557 64.765 63.200 0.013 0.000 1.162 344 S HN 0.765 nan 8.310 nan 0.000 0.487 345 E N 0.463 120.659 120.200 -0.008 0.000 2.031 345 E HA -0.081 4.213 4.350 -0.093 0.000 0.193 345 E C 1.718 178.276 176.600 -0.069 0.000 0.994 345 E CA 2.113 58.497 56.400 -0.026 0.000 0.800 345 E CB -0.683 29.006 29.700 -0.019 0.000 0.752 345 E HN 0.497 nan 8.360 nan 0.000 0.447 346 V N -0.797 119.078 119.914 -0.066 0.000 2.244 346 V HA 0.083 4.147 4.120 -0.093 0.000 0.244 346 V C 1.423 177.426 176.094 -0.153 0.000 1.042 346 V CA 1.554 63.797 62.300 -0.095 0.000 1.006 346 V CB -0.631 31.159 31.823 -0.056 0.000 0.641 346 V HN 0.458 nan 8.190 nan 0.000 0.446 347 G N -1.758 106.987 108.800 -0.091 0.000 2.428 347 G HA2 0.478 4.382 3.960 -0.093 0.000 0.305 347 G HA3 0.478 4.382 3.960 -0.093 0.000 0.305 347 G C -1.930 173.002 174.900 0.053 0.000 1.260 347 G CA 0.333 45.392 45.100 -0.069 0.000 0.853 347 G HN 0.188 nan 8.290 nan 0.000 0.480 348 V N -0.585 119.412 119.914 0.137 0.000 2.914 348 V HA 0.859 4.923 4.120 -0.093 0.000 0.314 348 V C -0.635 175.510 176.094 0.086 0.000 1.084 348 V CA -0.458 61.919 62.300 0.128 0.000 0.963 348 V CB 2.174 34.113 31.823 0.193 0.000 1.025 348 V HN 1.000 nan 8.190 nan 0.000 0.432 349 S N 5.282 121.014 115.700 0.053 0.000 2.500 349 S HA 0.912 5.326 4.470 -0.093 0.000 0.301 349 S C -1.303 173.298 174.600 0.001 0.000 1.092 349 S CA -0.539 57.680 58.200 0.032 0.000 1.030 349 S CB 1.466 64.685 63.200 0.032 0.000 1.031 349 S HN 0.776 nan 8.310 nan 0.000 0.483 350 L N 0.164 121.371 121.223 -0.027 0.000 2.491 350 L HA 0.863 5.148 4.340 -0.093 0.000 0.254 350 L C -0.080 176.767 176.870 -0.039 0.000 1.048 350 L CA -0.913 53.879 54.840 -0.079 0.000 0.855 350 L CB 0.455 42.363 42.059 -0.252 0.000 1.466 350 L HN 0.644 nan 8.230 nan 0.000 0.409 351 T N -0.888 113.642 114.554 -0.039 0.000 2.918 351 T HA 0.921 5.215 4.350 -0.093 0.000 0.286 351 T C -0.161 174.564 174.700 0.042 0.000 1.026 351 T CA -0.564 61.544 62.100 0.015 0.000 1.031 351 T CB 1.625 70.505 68.868 0.020 0.000 1.046 351 T HN 0.992 nan 8.240 nan 0.000 0.479 352 I N -0.426 120.195 120.570 0.085 0.000 2.828 352 I HA 0.623 4.737 4.170 -0.093 0.000 0.302 352 I C -0.267 175.894 176.117 0.073 0.000 1.101 352 I CA -1.179 60.188 61.300 0.112 0.000 1.031 352 I CB 2.448 40.553 38.000 0.175 0.000 1.231 352 I HN 0.675 nan 8.210 nan 0.000 0.427 353 D N 1.674 122.115 120.400 0.068 0.000 2.339 353 D HA 0.145 4.729 4.640 -0.093 0.000 0.217 353 D C 0.012 176.336 176.300 0.041 0.000 1.050 353 D CA 0.233 54.262 54.000 0.049 0.000 0.856 353 D CB 0.161 40.988 40.800 0.045 0.000 0.922 353 D HN 0.612 nan 8.370 nan 0.000 0.518 354 N N -0.268 118.458 118.700 0.043 0.000 2.825 354 N HA 0.089 4.773 4.740 -0.093 0.000 0.253 354 N C -1.378 174.145 175.510 0.021 0.000 1.426 354 N CA -0.310 52.758 53.050 0.028 0.000 0.851 354 N CB 1.983 40.486 38.487 0.025 0.000 1.470 354 N HN -0.022 nan 8.380 nan 0.000 0.517 355 D N 0.083 120.487 120.400 0.006 0.000 2.501 355 D HA 0.089 4.673 4.640 -0.093 0.000 0.224 355 D C 1.035 177.319 176.300 -0.028 0.000 1.202 355 D CA -0.097 53.897 54.000 -0.010 0.000 0.829 355 D CB 0.275 41.071 40.800 -0.008 0.000 1.023 355 D HN 0.496 nan 8.370 nan 0.000 0.499 356 K N 0.859 121.247 120.400 -0.021 0.000 2.044 356 K HA -0.130 4.134 4.320 -0.093 0.000 0.210 356 K C 0.825 177.390 176.600 -0.058 0.000 1.049 356 K CA 1.244 57.516 56.287 -0.026 0.000 0.927 356 K CB 0.062 32.556 32.500 -0.009 0.000 0.713 356 K HN -0.004 nan 8.250 nan 0.000 0.443 357 N N 0.819 119.464 118.700 -0.091 0.000 2.280 357 N HA -0.045 4.640 4.740 -0.093 0.000 0.192 357 N C 1.370 176.714 175.510 -0.277 0.000 1.109 357 N CA 0.057 52.981 53.050 -0.209 0.000 0.855 357 N CB 0.283 38.618 38.487 -0.254 0.000 0.974 357 N HN 0.122 nan 8.380 nan 0.000 0.482 358 L N 2.571 123.696 121.223 -0.163 0.000 2.021 358 L HA -0.099 4.185 4.340 -0.093 0.000 0.215 358 L C -0.910 175.861 176.870 -0.165 0.000 1.074 358 L CA 2.297 57.050 54.840 -0.145 0.000 0.760 358 L CB -1.250 40.766 42.059 -0.072 0.000 0.889 358 L HN 0.032 nan 8.230 nan 0.000 0.433 359 P HA -0.112 nan 4.420 nan 0.000 0.216 359 P C 0.996 178.198 177.300 -0.163 0.000 1.153 359 P CA 1.565 64.594 63.100 -0.120 0.000 0.848 359 P CB -0.132 31.518 31.700 -0.084 0.000 0.787 360 D N -0.825 119.428 120.400 -0.246 0.000 2.219 360 D HA -0.069 4.515 4.640 -0.093 0.000 0.205 360 D C 1.980 178.058 176.300 -0.370 0.000 0.970 360 D CA 0.888 54.713 54.000 -0.291 0.000 0.851 360 D CB -0.280 40.288 40.800 -0.387 0.000 0.943 360 D HN 0.235 nan 8.370 nan 0.000 0.488 361 I N 0.395 120.680 120.570 -0.475 0.000 2.233 361 I HA -0.184 3.931 4.170 -0.093 0.000 0.243 361 I C 2.452 178.430 176.117 -0.231 0.000 1.093 361 I CA 0.476 61.537 61.300 -0.400 0.000 1.380 361 I CB -0.143 37.572 38.000 -0.475 0.000 1.067 361 I HN -0.140 nan 8.210 nan 0.000 0.413 362 V N 0.945 120.757 119.914 -0.170 0.000 2.295 362 V HA -0.296 3.769 4.120 -0.093 0.000 0.246 362 V C 2.644 178.692 176.094 -0.076 0.000 1.049 362 V CA 1.896 64.138 62.300 -0.096 0.000 1.024 362 V CB -0.758 31.024 31.823 -0.068 0.000 0.648 362 V HN 0.381 nan 8.190 nan 0.000 0.447 363 R N 0.033 120.484 120.500 -0.083 0.000 2.097 363 R HA -0.231 4.053 4.340 -0.093 0.000 0.236 363 R C 2.358 178.627 176.300 -0.051 0.000 1.135 363 R CA 2.029 58.095 56.100 -0.057 0.000 0.934 363 R CB -0.621 29.647 30.300 -0.055 0.000 0.846 363 R HN 0.501 nan 8.270 nan 0.000 0.431 364 A N 0.674 123.460 122.820 -0.057 0.000 1.883 364 A HA -0.158 4.106 4.320 -0.093 0.000 0.217 364 A C 2.221 179.770 177.584 -0.059 0.000 1.186 364 A CA 1.456 53.462 52.037 -0.052 0.000 0.624 364 A CB -0.641 18.349 19.000 -0.018 0.000 0.822 364 A HN 0.364 nan 8.150 nan 0.000 0.444 365 L N -0.250 120.930 121.223 -0.071 0.000 2.131 365 L HA -0.138 4.147 4.340 -0.093 0.000 0.210 365 L C 2.604 179.472 176.870 -0.004 0.000 1.092 365 L CA 1.239 56.051 54.840 -0.046 0.000 0.759 365 L CB -0.389 41.644 42.059 -0.044 0.000 0.903 365 L HN 0.299 nan 8.230 nan 0.000 0.435 366 S N -0.347 115.346 115.700 -0.012 0.000 2.465 366 S HA -0.179 4.235 4.470 -0.093 0.000 0.241 366 S C 1.248 175.852 174.600 0.007 0.000 1.000 366 S CA 1.189 59.390 58.200 0.002 0.000 0.964 366 S CB -0.305 62.890 63.200 -0.010 0.000 0.763 366 S HN 0.454 nan 8.310 nan 0.000 0.512 367 D N 1.319 121.719 120.400 -0.001 0.000 2.234 367 D HA 0.034 4.618 4.640 -0.093 0.000 0.205 367 D C 1.621 177.937 176.300 0.026 0.000 0.962 367 D CA 0.650 54.650 54.000 0.001 0.000 0.855 367 D CB -0.043 40.746 40.800 -0.018 0.000 0.951 367 D HN 0.640 nan 8.370 nan 0.000 0.500 368 I N -4.122 116.481 120.570 0.055 0.000 4.082 368 I HA 0.468 4.582 4.170 -0.093 0.000 0.337 368 I C 0.750 177.000 176.117 0.221 0.000 1.352 368 I CA -0.158 61.220 61.300 0.130 0.000 1.097 368 I CB 0.787 38.852 38.000 0.108 0.000 1.048 368 I HN -0.105 nan 8.210 nan 0.000 0.393 369 G N 0.312 109.201 108.800 0.150 0.000 2.441 369 G HA2 0.217 4.121 3.960 -0.093 0.000 0.294 369 G HA3 0.217 4.121 3.960 -0.093 0.000 0.294 369 G C -2.142 172.801 174.900 0.071 0.000 1.393 369 G CA -0.642 44.536 45.100 0.131 0.000 0.796 369 G HN 0.000 nan 8.290 nan 0.000 0.494 370 D N 0.304 120.732 120.400 0.046 0.000 2.277 370 D HA 0.448 5.032 4.640 -0.093 0.000 0.249 370 D C -0.067 176.258 176.300 0.042 0.000 1.134 370 D CA 0.150 54.167 54.000 0.029 0.000 0.863 370 D CB 2.067 42.874 40.800 0.012 0.000 1.143 370 D HN 0.171 nan 8.370 nan 0.000 0.458 371 V N 2.429 122.363 119.914 0.033 0.000 2.459 371 V HA 0.481 4.545 4.120 -0.093 0.000 0.295 371 V C 0.462 176.570 176.094 0.023 0.000 1.029 371 V CA -0.613 61.708 62.300 0.035 0.000 0.874 371 V CB 1.771 33.610 31.823 0.026 0.000 0.985 371 V HN 0.684 nan 8.190 nan 0.000 0.438 372 T N 1.555 116.125 114.554 0.027 0.000 2.907 372 T HA 0.871 5.166 4.350 -0.093 0.000 0.292 372 T C -0.873 173.841 174.700 0.023 0.000 1.043 372 T CA -0.808 61.304 62.100 0.020 0.000 1.003 372 T CB 2.039 70.917 68.868 0.016 0.000 1.084 372 T HN 0.342 nan 8.240 nan 0.000 0.483 373 V N 1.265 121.189 119.914 0.017 0.000 2.841 373 V HA 0.582 4.646 4.120 -0.093 0.000 0.310 373 V C -1.309 174.794 176.094 0.015 0.000 1.090 373 V CA -0.824 61.487 62.300 0.018 0.000 0.930 373 V CB 2.199 34.029 31.823 0.011 0.000 1.014 373 V HN 1.014 nan 8.190 nan 0.000 0.425 374 D N 3.057 123.467 120.400 0.018 0.000 2.696 374 D HA 0.438 5.022 4.640 -0.093 0.000 0.251 374 D C -0.551 175.759 176.300 0.016 0.000 1.188 374 D CA -0.476 53.533 54.000 0.015 0.000 0.876 374 D CB 2.511 43.320 40.800 0.015 0.000 1.334 374 D HN 0.454 nan 8.370 nan 0.000 0.540 375 K N 1.126 121.534 120.400 0.012 0.000 2.209 375 K HA 0.328 4.592 4.320 -0.093 0.000 0.238 375 K C -0.041 176.567 176.600 0.013 0.000 1.028 375 K CA -0.695 55.600 56.287 0.013 0.000 0.935 375 K CB 0.918 33.423 32.500 0.008 0.000 1.162 375 K HN 0.341 nan 8.250 nan 0.000 0.485 379 I N 5.171 125.756 120.570 0.025 0.000 2.342 379 I HA 0.505 4.619 4.170 -0.093 0.000 0.291 379 I C -0.413 175.721 176.117 0.029 0.000 1.010 379 I CA -0.217 61.100 61.300 0.027 0.000 1.308 379 I CB 1.210 39.228 38.000 0.029 0.000 1.400 379 I HN 0.438 nan 8.210 nan 0.000 0.488 380 I N 6.089 126.676 120.570 0.028 0.000 2.404 380 I HA 0.329 4.443 4.170 -0.093 0.000 0.293 380 I C -0.567 175.571 176.117 0.036 0.000 0.992 380 I CA -0.515 60.803 61.300 0.030 0.000 1.149 380 I CB 1.906 39.919 38.000 0.021 0.000 1.315 380 I HN 0.546 nan 8.210 nan 0.000 0.446 381 C N 7.921 127.248 119.300 0.045 0.000 2.379 381 C HA 0.727 5.131 4.460 -0.093 0.000 0.323 381 C C -0.558 174.472 174.990 0.066 0.000 1.262 381 C CA -0.389 58.665 59.018 0.060 0.000 1.581 381 C CB 0.081 27.859 27.740 0.063 0.000 2.221 381 C HN 0.636 nan 8.230 nan 0.000 0.497 382 I N 6.343 126.963 120.570 0.084 0.000 2.418 382 I HA 0.450 4.564 4.170 -0.093 0.000 0.287 382 I C -0.303 175.928 176.117 0.190 0.000 1.008 382 I CA -0.212 61.146 61.300 0.096 0.000 1.104 382 I CB 1.800 39.830 38.000 0.051 0.000 1.264 382 I HN 0.373 nan 8.210 nan 0.000 0.438 383 V N 5.436 125.446 119.914 0.160 0.000 2.384 383 V HA 0.808 4.872 4.120 -0.093 0.000 0.287 383 V C 0.615 176.764 176.094 0.091 0.000 1.020 383 V CA -0.415 61.974 62.300 0.148 0.000 0.850 383 V CB 1.095 32.978 31.823 0.100 0.000 0.987 383 V HN 0.882 nan 8.190 nan 0.000 0.436 392 G N 1.432 110.244 108.800 0.019 0.000 2.157 392 G HA2 -0.352 3.552 3.960 -0.093 0.000 0.248 392 G HA3 -0.352 3.552 3.960 -0.093 0.000 0.248 392 G C 0.486 175.368 174.900 -0.031 0.000 0.979 392 G CA 0.613 45.704 45.100 -0.016 0.000 0.650 392 G HN 1.736 nan 8.290 nan 0.000 0.529 393 F N 2.580 122.456 119.950 -0.124 0.000 2.085 393 F HA -0.256 4.249 4.527 -0.037 0.000 0.299 393 F C 2.534 178.239 175.800 -0.159 0.000 1.096 393 F CA 2.744 60.666 58.000 -0.131 0.000 1.227 393 F CB 0.002 38.920 39.000 -0.137 0.000 0.983 393 F HN 0.369 nan 8.300 nan 0.000 0.482 394 E N 1.487 121.358 120.200 -0.549 0.000 2.153 394 E HA -0.193 4.101 4.350 -0.093 0.000 0.194 394 E C 2.151 178.447 176.600 -0.507 0.000 0.988 394 E CA 1.341 57.288 56.400 -0.754 0.000 0.811 394 E CB -1.306 27.892 29.700 -0.837 0.000 0.746 394 E HN 0.523 nan 8.360 nan 0.000 0.466 395 A N 1.845 124.466 122.820 -0.332 0.000 1.902 395 A HA -0.131 4.133 4.320 -0.093 0.000 0.217 395 A C 2.384 179.839 177.584 -0.214 0.000 1.181 395 A CA 1.584 53.490 52.037 -0.218 0.000 0.623 395 A CB -0.498 18.421 19.000 -0.134 0.000 0.818 395 A HN 0.241 nan 8.150 nan 0.000 0.443 396 R N -0.653 119.705 120.500 -0.236 0.000 2.096 396 R HA -0.048 4.236 4.340 -0.093 0.000 0.235 396 R C 1.871 178.028 176.300 -0.238 0.000 1.127 396 R CA 1.280 57.263 56.100 -0.195 0.000 0.968 396 R CB -0.362 29.846 30.300 -0.153 0.000 0.861 396 R HN 0.410 nan 8.270 nan 0.000 0.440 397 I N 0.906 121.242 120.570 -0.391 0.000 2.252 397 I HA -0.217 3.897 4.170 -0.093 0.000 0.245 397 I C 2.262 178.233 176.117 -0.242 0.000 1.102 397 I CA 1.247 62.325 61.300 -0.369 0.000 1.385 397 I CB -0.677 36.966 38.000 -0.596 0.000 1.064 397 I HN 0.114 nan 8.210 nan 0.000 0.414 398 I N 0.852 121.279 120.570 -0.238 0.000 2.394 398 I HA -0.247 3.867 4.170 -0.093 0.000 0.251 398 I C 2.168 178.217 176.117 -0.114 0.000 1.136 398 I CA 1.168 62.376 61.300 -0.154 0.000 1.425 398 I CB -1.525 36.389 38.000 -0.142 0.000 1.079 398 I HN 0.298 nan 8.210 nan 0.000 0.425 399 N N 1.661 120.288 118.700 -0.121 0.000 2.381 399 N HA -0.087 4.597 4.740 -0.093 0.000 0.182 399 N C 1.713 177.179 175.510 -0.074 0.000 1.025 399 N CA 1.210 54.208 53.050 -0.088 0.000 0.888 399 N CB 0.019 38.455 38.487 -0.085 0.000 0.965 399 N HN 0.280 nan 8.380 nan 0.000 0.438 400 A N -0.260 122.509 122.820 -0.086 0.000 2.172 400 A HA 0.053 4.317 4.320 -0.093 0.000 0.216 400 A C 1.771 179.324 177.584 -0.051 0.000 1.154 400 A CA 0.606 52.603 52.037 -0.066 0.000 0.701 400 A CB -0.368 18.585 19.000 -0.077 0.000 0.789 400 A HN 0.379 nan 8.150 nan 0.000 0.465 401 L N -1.451 119.740 121.223 -0.054 0.000 2.607 401 L HA 0.082 4.366 4.340 -0.093 0.000 0.228 401 L C 2.002 178.853 176.870 -0.031 0.000 1.123 401 L CA 0.056 54.873 54.840 -0.039 0.000 0.890 401 L CB -0.146 41.888 42.059 -0.041 0.000 1.103 401 L HN 0.360 nan 8.230 nan 0.000 0.468 402 K N 1.067 121.447 120.400 -0.034 0.000 2.117 402 K HA -0.255 4.009 4.320 -0.093 0.000 0.215 402 K C 1.714 178.302 176.600 -0.020 0.000 1.053 402 K CA 1.895 58.165 56.287 -0.028 0.000 0.935 402 K CB -0.258 32.225 32.500 -0.028 0.000 0.719 402 K HN 0.451 nan 8.250 nan 0.000 0.460 403 G N -0.394 108.396 108.800 -0.018 0.000 2.985 403 G HA2 0.167 4.071 3.960 -0.093 0.000 0.209 403 G HA3 0.167 4.071 3.960 -0.093 0.000 0.209 403 G C -0.158 174.736 174.900 -0.010 0.000 1.165 403 G CA -0.134 44.959 45.100 -0.012 0.000 0.776 403 G HN 0.090 nan 8.290 nan 0.000 0.541 404 V N 0.642 120.550 119.914 -0.011 0.000 2.628 404 V HA 0.401 4.465 4.120 -0.093 0.000 0.306 404 V C -2.378 173.712 176.094 -0.007 0.000 1.045 404 V CA -2.163 60.132 62.300 -0.008 0.000 0.905 404 V CB 2.198 34.016 31.823 -0.008 0.000 0.997 404 V HN -0.073 nan 8.190 nan 0.000 0.436 405 P HA 0.373 nan 4.420 nan 0.000 0.276 405 P C -1.016 176.283 177.300 -0.001 0.000 1.230 405 P CA -0.137 62.961 63.100 -0.002 0.000 0.776 405 P CB 0.883 32.583 31.700 -0.000 0.000 0.888 406 V N 3.904 123.817 119.914 -0.002 0.000 2.487 406 V HA 0.447 4.511 4.120 -0.093 0.000 0.298 406 V C 0.435 176.531 176.094 0.004 0.000 1.028 406 V CA -0.683 61.617 62.300 0.000 0.000 0.860 406 V CB 1.780 33.601 31.823 -0.004 0.000 0.991 406 V HN 0.453 nan 8.190 nan 0.000 0.427 410 S N 4.630 120.373 115.700 0.073 0.000 2.571 410 S HA 0.780 5.194 4.470 -0.093 0.000 0.284 410 S C -1.947 172.745 174.600 0.154 0.000 1.128 410 S CA -0.418 57.834 58.200 0.088 0.000 0.970 410 S CB 1.435 64.668 63.200 0.055 0.000 1.039 410 S HN 0.519 nan 8.310 nan 0.000 0.485 411 Y N 2.580 122.896 120.300 0.025 0.000 2.401 411 Y HA 0.585 5.099 4.550 -0.060 0.000 0.330 411 Y C 0.301 176.222 175.900 0.036 0.000 1.071 411 Y CA 0.212 58.336 58.100 0.041 0.000 1.049 411 Y CB 1.534 40.023 38.460 0.049 0.000 1.239 411 Y HN 1.008 nan 8.280 nan 0.000 0.437 412 G N 2.648 111.019 108.800 -0.715 0.000 2.198 412 G HA2 -0.159 3.745 3.960 -0.093 0.000 0.156 412 G HA3 -0.159 3.745 3.960 -0.093 0.000 0.156 412 G C 0.802 175.511 174.900 -0.318 0.000 1.012 412 G CA 0.087 44.813 45.100 -0.623 0.000 0.692 412 G HN 1.406 nan 8.290 nan 0.000 0.492 413 G N 0.963 109.624 108.800 -0.232 0.000 2.552 413 G HA2 0.187 4.092 3.960 -0.093 0.000 0.216 413 G HA3 0.187 4.092 3.960 -0.093 0.000 0.216 413 G C 1.625 176.430 174.900 -0.158 0.000 1.240 413 G CA 2.853 47.864 45.100 -0.150 0.000 0.796 413 G HN 1.763 nan 8.290 nan 0.000 0.568 414 S N -2.238 113.359 115.700 -0.172 0.000 2.551 414 S HA 0.214 4.628 4.470 -0.093 0.000 0.276 414 S C 0.203 174.665 174.600 -0.230 0.000 1.051 414 S CA -0.313 57.783 58.200 -0.174 0.000 1.377 414 S CB 0.151 63.280 63.200 -0.118 0.000 1.208 414 S HN 0.392 nan 8.310 nan 0.000 0.656 415 N N -0.349 118.211 118.700 -0.234 0.000 2.815 415 N HA 0.563 5.247 4.740 -0.093 0.000 0.315 415 N C -1.070 174.256 175.510 -0.308 0.000 1.320 415 N CA -0.805 52.099 53.050 -0.242 0.000 0.846 415 N CB 0.653 39.101 38.487 -0.065 0.000 1.344 415 N HN 0.049 nan 8.380 nan 0.000 0.593 416 Y N -0.317 120.033 120.300 0.083 0.000 2.493 416 Y HA 0.317 4.809 4.550 -0.097 0.000 0.275 416 Y C -0.278 175.844 175.900 0.370 0.000 1.183 416 Y CA -0.469 57.787 58.100 0.259 0.000 1.258 416 Y CB -0.641 37.901 38.460 0.137 0.000 1.108 416 Y HN 0.281 nan 8.280 nan 0.000 0.521 417 N N 0.438 119.336 118.700 0.330 0.000 2.518 417 N HA 0.155 4.839 4.740 -0.093 0.000 0.266 417 N C -0.590 175.137 175.510 0.362 0.000 1.196 417 N CA 0.047 53.272 53.050 0.292 0.000 0.947 417 N CB 1.335 39.913 38.487 0.152 0.000 1.098 417 N HN -0.167 nan 8.380 nan 0.000 0.450 418 V N 1.354 121.449 119.914 0.302 0.000 2.435 418 V HA 0.372 4.436 4.120 -0.093 0.000 0.290 418 V C -0.014 176.157 176.094 0.128 0.000 1.030 418 V CA -0.582 61.852 62.300 0.223 0.000 0.881 418 V CB 1.488 33.354 31.823 0.071 0.000 0.983 418 V HN 0.604 nan 8.190 nan 0.000 0.445 419 S N 3.590 119.355 115.700 0.109 0.000 2.472 419 S HA 0.774 5.188 4.470 -0.093 0.000 0.303 419 S C -0.419 174.210 174.600 0.048 0.000 1.099 419 S CA -0.632 57.609 58.200 0.068 0.000 1.077 419 S CB 1.775 65.011 63.200 0.061 0.000 1.031 419 S HN 0.889 nan 8.310 nan 0.000 0.487 420 V N 1.603 121.536 119.914 0.032 0.000 2.789 420 V HA 0.815 4.880 4.120 -0.093 0.000 0.311 420 V C -1.243 174.863 176.094 0.020 0.000 1.073 420 V CA -1.003 61.309 62.300 0.020 0.000 0.921 420 V CB 1.648 33.474 31.823 0.004 0.000 1.009 420 V HN 0.683 nan 8.190 nan 0.000 0.426 421 L N 5.778 127.011 121.223 0.018 0.000 2.322 421 L HA 0.912 5.196 4.340 -0.093 0.000 0.281 421 L C -0.236 176.642 176.870 0.013 0.000 1.014 421 L CA -0.086 54.764 54.840 0.018 0.000 0.815 421 L CB 1.650 43.721 42.059 0.020 0.000 1.247 421 L HN 1.053 nan 8.230 nan 0.000 0.421 422 V N 1.242 121.164 119.914 0.013 0.000 3.102 422 V HA 0.643 4.707 4.120 -0.093 0.000 0.312 422 V C -0.381 175.720 176.094 0.012 0.000 1.135 422 V CA -1.218 61.088 62.300 0.010 0.000 1.022 422 V CB 1.736 33.563 31.823 0.008 0.000 1.056 422 V HN 0.697 nan 8.190 nan 0.000 0.436 423 K N 1.093 121.499 120.400 0.010 0.000 2.258 423 K HA 0.562 4.826 4.320 -0.093 0.000 0.264 423 K C 1.432 178.038 176.600 0.011 0.000 1.007 423 K CA 0.240 56.533 56.287 0.010 0.000 0.941 423 K CB 1.258 33.764 32.500 0.008 0.000 0.966 423 K HN 0.924 nan 8.250 nan 0.000 0.480 424 A N 2.563 125.390 122.820 0.011 0.000 1.917 424 A HA -0.258 4.006 4.320 -0.093 0.000 0.219 424 A C 1.930 179.520 177.584 0.010 0.000 1.182 424 A CA 2.126 54.170 52.037 0.012 0.000 0.633 424 A CB -0.722 18.285 19.000 0.011 0.000 0.819 424 A HN 0.953 nan 8.150 nan 0.000 0.448 425 E N -0.828 119.378 120.200 0.009 0.000 2.333 425 E HA -0.194 4.101 4.350 -0.093 0.000 0.198 425 E C 0.265 176.869 176.600 0.007 0.000 1.007 425 E CA 1.328 57.733 56.400 0.008 0.000 0.845 425 E CB -0.264 29.440 29.700 0.006 0.000 0.766 425 E HN 0.554 nan 8.360 nan 0.000 0.507 426 D N 0.578 120.983 120.400 0.007 0.000 2.398 426 D HA 0.020 4.604 4.640 -0.093 0.000 0.210 426 D C 1.316 177.621 176.300 0.008 0.000 1.094 426 D CA -0.013 53.991 54.000 0.006 0.000 0.839 426 D CB 0.295 41.098 40.800 0.005 0.000 0.963 426 D HN 0.201 nan 8.370 nan 0.000 0.506 427 K N 1.793 122.199 120.400 0.010 0.000 2.032 427 K HA -0.188 4.077 4.320 -0.093 0.000 0.209 427 K C 1.944 178.553 176.600 0.015 0.000 1.048 427 K CA 1.162 57.457 56.287 0.013 0.000 0.927 427 K CB 0.220 32.729 32.500 0.015 0.000 0.712 427 K HN -0.084 nan 8.250 nan 0.000 0.441 428 K N 0.901 121.309 120.400 0.014 0.000 2.025 428 K HA -0.167 4.097 4.320 -0.093 0.000 0.207 428 K C 2.227 178.835 176.600 0.014 0.000 1.049 428 K CA 1.459 57.756 56.287 0.016 0.000 0.933 428 K CB -0.041 32.467 32.500 0.015 0.000 0.714 428 K HN 0.031 nan 8.250 nan 0.000 0.438 429 K N 0.092 120.498 120.400 0.010 0.000 2.032 429 K HA -0.163 4.101 4.320 -0.093 0.000 0.209 429 K C 1.998 178.601 176.600 0.005 0.000 1.048 429 K CA 1.418 57.709 56.287 0.007 0.000 0.927 429 K CB -0.179 32.323 32.500 0.004 0.000 0.712 429 K HN 0.234 nan 8.250 nan 0.000 0.441 430 A N 1.175 123.998 122.820 0.004 0.000 1.902 430 A HA -0.126 4.138 4.320 -0.093 0.000 0.217 430 A C 2.142 179.727 177.584 0.002 0.000 1.181 430 A CA 1.207 53.244 52.037 -0.001 0.000 0.623 430 A CB -0.558 18.441 19.000 -0.001 0.000 0.818 430 A HN 0.295 nan 8.150 nan 0.000 0.443 431 L N -0.360 120.871 121.223 0.013 0.000 2.046 431 L HA -0.174 4.110 4.340 -0.093 0.000 0.208 431 L C 2.404 179.292 176.870 0.029 0.000 1.077 431 L CA 0.705 55.559 54.840 0.024 0.000 0.747 431 L CB -0.441 41.639 42.059 0.034 0.000 0.896 431 L HN 0.301 nan 8.230 nan 0.000 0.432 432 I N 0.285 120.871 120.570 0.027 0.000 2.127 432 I HA -0.278 3.837 4.170 -0.093 0.000 0.241 432 I C 2.853 178.983 176.117 0.022 0.000 1.075 432 I CA 1.741 63.060 61.300 0.031 0.000 1.334 432 I CB -1.645 36.370 38.000 0.025 0.000 1.040 432 I HN 0.184 nan 8.210 nan 0.000 0.405 433 A N 0.781 123.605 122.820 0.007 0.000 1.908 433 A HA -0.177 4.087 4.320 -0.093 0.000 0.218 433 A C 2.431 180.001 177.584 -0.023 0.000 1.181 433 A CA 1.521 53.553 52.037 -0.007 0.000 0.627 433 A CB -0.895 18.096 19.000 -0.015 0.000 0.818 433 A HN 0.421 nan 8.150 nan 0.000 0.445 434 L N -0.569 120.636 121.223 -0.030 0.000 2.056 434 L HA -0.145 4.139 4.340 -0.093 0.000 0.207 434 L C 2.888 179.707 176.870 -0.085 0.000 1.078 434 L CA 1.420 56.221 54.840 -0.064 0.000 0.749 434 L CB -0.515 41.510 42.059 -0.057 0.000 0.901 434 L HN 0.324 nan 8.230 nan 0.000 0.433 435 S N 0.133 115.824 115.700 -0.015 0.000 2.359 435 S HA -0.166 4.249 4.470 -0.093 0.000 0.224 435 S C 1.744 176.398 174.600 0.091 0.000 1.035 435 S CA 1.496 59.734 58.200 0.064 0.000 1.018 435 S CB -0.422 62.904 63.200 0.210 0.000 0.876 435 S HN 0.425 nan 8.310 nan 0.000 0.448 436 N N 1.358 120.098 118.700 0.068 0.000 2.069 436 N HA -0.099 4.585 4.740 -0.093 0.000 0.191 436 N C 1.675 177.204 175.510 0.031 0.000 1.031 436 N CA 1.235 54.324 53.050 0.064 0.000 0.852 436 N CB -0.388 38.121 38.487 0.037 0.000 1.018 436 N HN 0.237 nan 8.380 nan 0.000 0.423 437 K N 1.033 121.422 120.400 -0.020 0.000 2.007 437 K HA 0.030 4.294 4.320 -0.093 0.000 0.206 437 K C 1.874 178.435 176.600 -0.065 0.000 1.047 437 K CA 0.661 56.923 56.287 -0.040 0.000 0.937 437 K CB -0.883 31.577 32.500 -0.066 0.000 0.718 437 K HN 0.089 nan 8.250 nan 0.000 0.438 438 L N -0.121 121.001 121.223 -0.168 0.000 2.042 438 L HA -0.008 4.276 4.340 -0.093 0.000 0.210 438 L C 1.358 178.072 176.870 -0.259 0.000 1.076 438 L CA 1.758 56.424 54.840 -0.291 0.000 0.749 438 L CB -0.343 41.360 42.059 -0.594 0.000 0.893 438 L HN 0.167 nan 8.230 nan 0.000 0.432 439 F N -0.904 119.070 119.950 0.041 0.000 2.664 439 F HA 0.237 4.715 4.527 -0.081 0.000 0.303 439 F C 1.063 176.876 175.800 0.023 0.000 1.092 439 F CA -0.847 57.172 58.000 0.031 0.000 1.305 439 F CB -1.332 37.683 39.000 0.026 0.000 1.054 439 F HN 0.300 nan 8.300 nan 0.000 0.565 440 N N 0.000 118.790 118.700 0.150 0.000 1.763 440 N HA 0.000 4.684 4.740 -0.093 0.000 0.220 440 N CA 0.000 53.109 53.050 0.098 0.000 0.885 440 N CB 0.000 38.523 38.487 0.060 0.000 1.341 440 N HN 0.000 nan 8.380 nan 0.000 0.667