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_A 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 0.000 177.270 177.300 -0.051 0.000 1.155 255 P CA 0.000 63.035 63.100 -0.108 0.000 0.800 255 P CB 0.000 31.580 31.700 -0.200 0.000 0.726 256 c N 1.620 120.217 118.600 -0.006 0.000 2.351 256 c HA 0.713 5.234 4.570 -0.081 0.000 0.359 256 c C -1.976 172.108 174.090 -0.009 0.000 1.193 256 c CA -0.609 55.739 56.329 0.032 0.000 2.270 256 c CB 0.676 43.317 42.510 0.218 0.000 2.369 256 c HN 0.379 nan 8.230 nan 0.000 0.553 257 P HA -0.002 nan 4.420 nan 0.000 0.272 257 P C -0.823 176.597 177.300 0.200 0.000 1.254 257 P CA -0.376 62.648 63.100 -0.126 0.000 0.795 257 P CB 0.299 31.632 31.700 -0.611 0.000 1.022 258 W N 2.183 123.545 121.300 0.104 0.000 2.505 258 W HA 0.014 4.626 4.660 -0.080 0.000 0.332 258 W C 0.383 177.099 176.519 0.328 0.000 1.434 258 W CA 0.885 58.335 57.345 0.175 0.000 1.320 258 W CB -0.569 28.962 29.460 0.119 0.000 1.363 258 W HN 0.449 nan 8.180 nan 0.000 0.565 259 E N 2.902 122.950 120.200 -0.254 0.000 3.181 259 E HA -0.261 4.040 4.350 -0.081 0.000 0.293 259 E C -1.097 175.588 176.600 0.142 0.000 0.936 259 E CA 1.028 57.267 56.400 -0.268 0.000 0.975 259 E CB -1.976 27.315 29.700 -0.681 0.000 1.496 259 E HN 0.542 nan 8.360 nan 0.000 0.429 260 W N 0.797 122.138 121.300 0.069 0.000 2.433 260 W HA 0.378 4.989 4.660 -0.082 0.000 0.315 260 W C 0.836 177.466 176.519 0.184 0.000 1.087 260 W CA -0.236 57.226 57.345 0.194 0.000 1.205 260 W CB 1.110 30.692 29.460 0.202 0.000 1.288 260 W HN -0.292 nan 8.180 nan 0.000 0.504 261 T N 4.240 119.022 114.554 0.379 0.000 2.918 261 T HA 0.192 4.494 4.350 -0.081 0.000 0.302 261 T C -0.834 174.170 174.700 0.506 0.000 1.045 261 T CA 0.002 62.323 62.100 0.368 0.000 1.114 261 T CB 0.278 69.336 68.868 0.318 0.000 0.965 261 T HN 0.174 nan 8.240 nan 0.000 0.540 262 F N 3.403 123.520 119.950 0.278 0.000 2.450 262 F HA 0.710 5.191 4.527 -0.077 0.000 0.332 262 F C -1.162 174.768 175.800 0.216 0.000 1.093 262 F CA -1.736 56.412 58.000 0.246 0.000 1.003 262 F CB 0.884 39.965 39.000 0.136 0.000 1.151 262 F HN 0.509 nan 8.300 nan 0.000 0.474 263 F N 4.884 124.144 119.950 -1.149 0.000 2.639 263 F HA 0.237 4.712 4.527 -0.087 0.000 0.326 263 F C -0.620 174.662 175.800 -0.864 0.000 1.150 263 F CA -0.731 56.633 58.000 -1.059 0.000 1.057 263 F CB 1.350 39.746 39.000 -1.006 0.000 1.300 263 F HN 0.669 nan 8.300 nan 0.000 0.486 264 Q N 4.500 123.527 119.800 -1.288 0.000 2.402 264 Q HA -0.199 4.093 4.340 -0.081 0.000 0.356 264 Q C 1.127 176.927 176.000 -0.333 0.000 1.344 264 Q CA 1.291 56.659 55.803 -0.724 0.000 1.062 264 Q CB -1.425 26.900 28.738 -0.689 0.000 1.268 264 Q HN 1.532 nan 8.270 nan 0.000 0.383 265 G N -0.244 108.423 108.800 -0.222 0.000 2.166 265 G HA2 -0.305 3.606 3.960 -0.081 0.000 0.260 265 G HA3 -0.305 3.606 3.960 -0.081 0.000 0.260 265 G C -0.125 174.841 174.900 0.110 0.000 0.986 265 G CA 0.369 45.561 45.100 0.153 0.000 0.683 265 G HN 0.495 nan 8.290 nan 0.000 0.527 266 N N -1.068 117.625 118.700 -0.013 0.000 2.284 266 N HA 0.528 5.220 4.740 -0.081 0.000 0.289 266 N C -0.630 174.917 175.510 0.062 0.000 1.179 266 N CA -0.088 52.961 53.050 -0.002 0.000 0.774 266 N CB 1.849 40.276 38.487 -0.100 0.000 1.548 266 N HN 0.132 nan 8.380 nan 0.000 0.473 267 c N 1.796 120.426 118.600 0.050 0.000 2.329 267 c HA 0.582 5.103 4.570 -0.081 0.000 0.329 267 c C -0.579 173.711 174.090 0.333 0.000 1.275 267 c CA -0.696 55.827 56.329 0.324 0.000 1.726 267 c CB -1.211 41.482 42.510 0.305 0.000 2.291 267 c HN 0.551 nan 8.230 nan 0.000 0.514 268 Y N 1.160 121.798 120.300 0.563 0.000 2.446 268 Y HA 0.601 5.103 4.550 -0.081 0.000 0.345 268 Y C -0.337 175.584 175.900 0.035 0.000 0.984 268 Y CA -0.916 57.384 58.100 0.333 0.000 1.058 268 Y CB 1.263 39.854 38.460 0.219 0.000 1.220 268 Y HN 0.654 nan 8.280 nan 0.000 0.455 269 F N 3.957 123.646 119.950 -0.436 0.000 2.460 269 F HA 0.619 5.097 4.527 -0.081 0.000 0.341 269 F C -1.306 174.198 175.800 -0.492 0.000 1.130 269 F CA -1.464 56.005 58.000 -0.886 0.000 0.962 269 F CB 0.917 38.812 39.000 -1.841 0.000 1.171 269 F HN 0.402 nan 8.300 nan 0.000 0.436 270 M N 5.505 124.422 119.600 -1.139 0.000 2.108 270 M HA 0.245 4.676 4.480 -0.081 0.000 0.347 270 M C 0.213 175.601 176.300 -1.520 0.000 1.326 270 M CA -0.080 54.611 55.300 -1.015 0.000 1.126 270 M CB 0.843 33.017 32.600 -0.709 0.000 1.606 270 M HN 0.614 nan 8.290 nan 0.000 0.462 271 S N 1.807 116.708 115.700 -1.331 0.000 2.572 271 S HA 0.112 4.534 4.470 -0.081 0.000 0.279 271 S C 0.789 175.004 174.600 -0.642 0.000 1.341 271 S CA -0.384 57.092 58.200 -1.206 0.000 1.043 271 S CB 0.488 62.408 63.200 -2.133 0.000 0.887 271 S HN 0.771 nan 8.310 nan 0.000 0.516 272 N N 1.110 119.599 118.700 -0.352 0.000 2.392 272 N HA 0.064 4.755 4.740 -0.081 0.000 0.177 272 N C 0.285 175.837 175.510 0.070 0.000 1.066 272 N CA 0.485 53.481 53.050 -0.090 0.000 0.895 272 N CB 0.218 38.686 38.487 -0.031 0.000 0.988 272 N HN 0.772 nan 8.380 nan 0.000 0.457 273 S N -1.221 114.401 115.700 -0.130 0.000 2.718 273 S HA 0.490 4.912 4.470 -0.081 0.000 0.300 273 S C -0.604 173.813 174.600 -0.305 0.000 1.117 273 S CA -0.875 57.258 58.200 -0.111 0.000 1.002 273 S CB 1.752 65.018 63.200 0.111 0.000 1.092 273 S HN 0.157 nan 8.310 nan 0.000 0.542 274 Q N 0.220 119.910 119.800 -0.183 0.000 2.309 274 Q HA 0.671 4.963 4.340 -0.081 0.000 0.264 274 Q C -0.730 175.442 176.000 0.287 0.000 1.008 274 Q CA -0.698 55.043 55.803 -0.103 0.000 0.853 274 Q CB 2.058 30.534 28.738 -0.436 0.000 1.314 274 Q HN 0.613 nan 8.270 nan 0.000 0.448 275 R N 0.667 121.428 120.500 0.435 0.000 2.781 275 R HA 0.281 4.572 4.340 -0.081 0.000 0.269 275 R C -0.921 175.594 176.300 0.358 0.000 1.025 275 R CA -1.034 55.224 56.100 0.263 0.000 0.914 275 R CB 1.158 31.458 30.300 0.000 0.000 1.236 275 R HN 0.763 nan 8.270 nan 0.000 0.465 276 N N -0.815 118.038 118.700 0.255 0.000 2.354 276 N HA -0.046 4.645 4.740 -0.081 0.000 0.246 276 N C 0.490 176.096 175.510 0.159 0.000 1.285 276 N CA -0.479 52.781 53.050 0.350 0.000 0.925 276 N CB 0.417 39.039 38.487 0.225 0.000 1.174 276 N HN 0.607 nan 8.380 nan 0.000 0.478 277 W N 0.006 121.104 121.300 -0.336 0.000 2.304 277 W HA -0.231 4.379 4.660 -0.083 0.000 0.315 277 W C 1.865 178.111 176.519 -0.455 0.000 1.233 277 W CA 2.098 58.945 57.345 -0.829 0.000 1.261 277 W CB -0.634 28.203 29.460 -1.038 0.000 1.150 277 W HN 0.725 nan 8.180 nan 0.000 0.494 278 H N -0.929 118.051 119.070 -0.149 0.000 2.326 278 H HA -0.121 4.387 4.556 -0.080 0.000 0.301 278 H C 1.762 176.926 175.328 -0.275 0.000 1.081 278 H CA 2.004 57.925 56.048 -0.210 0.000 1.334 278 H CB -0.766 28.959 29.762 -0.061 0.000 1.385 278 H HN -0.004 nan 8.280 nan 0.000 0.504 279 D N -0.318 120.026 120.400 -0.095 0.000 2.263 279 D HA -0.090 4.501 4.640 -0.081 0.000 0.208 279 D C 1.993 178.049 176.300 -0.406 0.000 0.971 279 D CA 0.966 54.856 54.000 -0.183 0.000 0.867 279 D CB -0.183 40.547 40.800 -0.117 0.000 0.929 279 D HN 0.257 nan 8.370 nan 0.000 0.492 280 S N 0.073 115.452 115.700 -0.535 0.000 2.371 280 S HA -0.013 4.408 4.470 -0.081 0.000 0.224 280 S C 2.146 176.326 174.600 -0.700 0.000 1.029 280 S CA 0.319 57.990 58.200 -0.882 0.000 0.978 280 S CB 0.019 62.838 63.200 -0.636 0.000 0.833 280 S HN 0.259 nan 8.310 nan 0.000 0.466 281 I N 2.113 122.317 120.570 -0.609 0.000 2.142 281 I HA -0.222 3.900 4.170 -0.081 0.000 0.240 281 I C 2.929 178.862 176.117 -0.307 0.000 1.078 281 I CA 1.678 62.688 61.300 -0.484 0.000 1.343 281 I CB -1.215 36.438 38.000 -0.578 0.000 1.046 281 I HN 0.418 nan 8.210 nan 0.000 0.405 282 T N -0.232 114.161 114.554 -0.269 0.000 2.737 282 T HA -0.203 4.099 4.350 -0.081 0.000 0.269 282 T C 1.957 176.565 174.700 -0.154 0.000 1.040 282 T CA 1.195 63.194 62.100 -0.168 0.000 1.142 282 T CB -0.639 68.150 68.868 -0.130 0.000 0.861 282 T HN 0.391 nan 8.240 nan 0.000 0.456 283 A N 0.923 123.598 122.820 -0.242 0.000 1.858 283 A HA -0.048 4.224 4.320 -0.081 0.000 0.216 283 A C 2.825 180.378 177.584 -0.051 0.000 1.190 283 A CA 1.550 53.479 52.037 -0.179 0.000 0.617 283 A CB -1.466 17.290 19.000 -0.407 0.000 0.827 283 A HN 0.708 nan 8.150 nan 0.000 0.443 284 c N -0.465 118.090 118.600 -0.075 0.000 2.411 284 c HA -0.089 4.433 4.570 -0.081 0.000 0.279 284 c C 2.661 176.782 174.090 0.051 0.000 1.288 284 c CA 1.319 57.690 56.329 0.069 0.000 1.764 284 c CB -1.142 41.407 42.510 0.065 0.000 1.974 284 c HN 0.594 nan 8.230 nan 0.000 0.498 285 K N 0.597 120.988 120.400 -0.015 0.000 2.211 285 K HA -0.118 4.154 4.320 -0.081 0.000 0.203 285 K C 1.864 178.468 176.600 0.006 0.000 1.050 285 K CA 0.937 57.218 56.287 -0.009 0.000 0.945 285 K CB -0.201 32.276 32.500 -0.038 0.000 0.732 285 K HN 0.600 nan 8.250 nan 0.000 0.451 286 E N 0.518 120.722 120.200 0.008 0.000 2.097 286 E HA -0.173 4.128 4.350 -0.081 0.000 0.196 286 E C 1.186 177.805 176.600 0.032 0.000 1.000 286 E CA 1.643 58.054 56.400 0.018 0.000 0.804 286 E CB 0.028 29.745 29.700 0.028 0.000 0.740 286 E HN 0.198 nan 8.360 nan 0.000 0.454 287 V N -2.515 117.434 119.914 0.057 0.000 2.993 287 V HA 0.474 4.545 4.120 -0.081 0.000 0.377 287 V C 0.609 176.729 176.094 0.043 0.000 1.318 287 V CA -0.070 62.264 62.300 0.057 0.000 1.312 287 V CB -0.142 31.747 31.823 0.109 0.000 1.342 287 V HN 0.202 nan 8.190 nan 0.000 0.544 288 G N 0.554 109.370 108.800 0.027 0.000 2.395 288 G HA2 0.098 4.010 3.960 -0.081 0.000 0.292 288 G HA3 0.098 4.010 3.960 -0.081 0.000 0.292 288 G C 0.231 175.151 174.900 0.033 0.000 0.953 288 G CA 0.801 45.910 45.100 0.015 0.000 1.207 288 G HN 1.742 nan 8.290 nan 0.000 0.503 289 A N -0.258 122.607 122.820 0.074 0.000 2.475 289 A HA 0.986 5.258 4.320 -0.081 0.000 0.281 289 A C -0.212 177.425 177.584 0.088 0.000 1.263 289 A CA 0.012 52.122 52.037 0.122 0.000 0.776 289 A CB 1.594 20.763 19.000 0.282 0.000 1.347 289 A HN 0.986 nan 8.150 nan 0.000 0.443 290 Q N -0.140 119.723 119.800 0.106 0.000 2.379 290 Q HA 0.530 4.822 4.340 -0.081 0.000 0.278 290 Q C -1.676 174.381 176.000 0.095 0.000 1.068 290 Q CA -0.690 55.150 55.803 0.062 0.000 0.816 290 Q CB 1.762 30.530 28.738 0.049 0.000 1.387 290 Q HN 0.735 nan 8.270 nan 0.000 0.413 291 L N 3.511 124.751 121.223 0.028 0.000 2.654 291 L HA 0.025 4.316 4.340 -0.081 0.000 0.271 291 L C 0.379 177.357 176.870 0.180 0.000 1.169 291 L CA 0.055 54.938 54.840 0.071 0.000 0.947 291 L CB 0.496 42.486 42.059 -0.116 0.000 1.232 291 L HN 0.580 nan 8.230 nan 0.000 0.486 292 V N 6.529 126.595 119.914 0.254 0.000 2.982 292 V HA -0.173 3.898 4.120 -0.081 0.000 0.290 292 V C 0.111 176.378 176.094 0.289 0.000 1.233 292 V CA 0.513 62.993 62.300 0.300 0.000 1.336 292 V CB 0.341 32.390 31.823 0.377 0.000 0.813 292 V HN 0.396 nan 8.190 nan 0.000 0.460 293 V N 9.297 129.298 119.914 0.145 0.000 2.334 293 V HA 0.414 4.486 4.120 -0.081 0.000 0.281 293 V C 0.406 176.239 176.094 -0.435 0.000 1.016 293 V CA -0.535 61.664 62.300 -0.167 0.000 0.832 293 V CB 1.457 33.178 31.823 -0.171 0.000 0.999 293 V HN 0.756 nan 8.190 nan 0.000 0.439 294 I N 4.512 124.635 120.570 -0.745 0.000 2.754 294 I HA 0.203 4.325 4.170 -0.081 0.000 0.285 294 I C 0.923 176.795 176.117 -0.408 0.000 1.166 294 I CA 0.064 61.131 61.300 -0.388 0.000 1.417 294 I CB 0.628 38.522 38.000 -0.175 0.000 1.382 294 I HN 0.556 nan 8.210 nan 0.000 0.588 295 K N 2.523 122.938 120.400 0.025 0.000 2.418 295 K HA 0.125 4.396 4.320 -0.081 0.000 0.208 295 K C 0.861 177.684 176.600 0.372 0.000 1.261 295 K CA 0.450 56.842 56.287 0.174 0.000 0.874 295 K CB -0.228 32.330 32.500 0.098 0.000 1.451 295 K HN 0.762 nan 8.250 nan 0.000 0.466 296 S N -0.511 115.366 115.700 0.296 0.000 2.481 296 S HA 0.520 4.942 4.470 -0.081 0.000 0.267 296 S C 1.174 175.986 174.600 0.354 0.000 1.174 296 S CA 0.054 58.415 58.200 0.269 0.000 1.027 296 S CB 0.902 64.228 63.200 0.209 0.000 1.117 296 S HN 0.139 nan 8.310 nan 0.000 0.495 297 A N -0.648 122.327 122.820 0.258 0.000 2.287 297 A HA 0.377 4.648 4.320 -0.081 0.000 0.214 297 A C 1.617 179.308 177.584 0.178 0.000 1.228 297 A CA 0.139 52.331 52.037 0.259 0.000 0.939 297 A CB -0.450 18.681 19.000 0.220 0.000 0.992 297 A HN 0.695 nan 8.150 nan 0.000 0.502 298 E N 0.433 120.755 120.200 0.204 0.000 2.060 298 E HA -0.084 4.217 4.350 -0.081 0.000 0.189 298 E C 1.684 178.406 176.600 0.203 0.000 0.974 298 E CA 1.080 57.616 56.400 0.226 0.000 0.808 298 E CB -0.340 29.555 29.700 0.325 0.000 0.768 298 E HN 0.690 nan 8.360 nan 0.000 0.453 299 E N 0.659 121.035 120.200 0.294 0.000 2.136 299 E HA -0.389 3.913 4.350 -0.081 0.000 0.202 299 E C 2.085 178.704 176.600 0.031 0.000 1.019 299 E CA 1.762 58.264 56.400 0.169 0.000 0.819 299 E CB 0.033 29.904 29.700 0.286 0.000 0.739 299 E HN 0.130 nan 8.360 nan 0.000 0.458 300 Q N 0.892 120.748 119.800 0.092 0.000 2.020 300 Q HA -0.168 4.124 4.340 -0.081 0.000 0.202 300 Q C 1.809 177.787 176.000 -0.037 0.000 0.982 300 Q CA 2.185 58.011 55.803 0.038 0.000 0.838 300 Q CB -0.399 28.249 28.738 -0.150 0.000 0.899 300 Q HN 0.281 nan 8.270 nan 0.000 0.423 301 N N -0.295 118.382 118.700 -0.038 0.000 2.149 301 N HA -0.168 4.523 4.740 -0.081 0.000 0.188 301 N C 1.679 177.130 175.510 -0.099 0.000 1.019 301 N CA 1.458 54.481 53.050 -0.044 0.000 0.857 301 N CB -0.475 38.020 38.487 0.014 0.000 0.997 301 N HN 0.390 nan 8.380 nan 0.000 0.426 302 F N 1.873 121.619 119.950 -0.341 0.000 2.031 302 F HA -0.158 4.318 4.527 -0.086 0.000 0.295 302 F C 2.259 177.737 175.800 -0.537 0.000 1.133 302 F CA 1.152 58.812 58.000 -0.568 0.000 1.188 302 F CB -0.340 37.926 39.000 -1.222 0.000 0.974 302 F HN -0.100 nan 8.300 nan 0.000 0.473 303 L N 0.214 120.914 121.223 -0.871 0.000 1.989 303 L HA -0.271 4.021 4.340 -0.081 0.000 0.211 303 L C 2.591 178.920 176.870 -0.903 0.000 1.071 303 L CA 1.756 55.969 54.840 -1.046 0.000 0.749 303 L CB -1.012 40.616 42.059 -0.717 0.000 0.890 303 L HN 0.265 nan 8.230 nan 0.000 0.431 304 Q N 0.235 119.780 119.800 -0.426 0.000 2.217 304 Q HA -0.214 4.077 4.340 -0.081 0.000 0.209 304 Q C 2.066 177.889 176.000 -0.294 0.000 0.988 304 Q CA 1.789 57.490 55.803 -0.170 0.000 0.878 304 Q CB -0.269 28.506 28.738 0.063 0.000 0.909 304 Q HN 0.472 nan 8.270 nan 0.000 0.424 305 L N -0.572 120.440 121.223 -0.351 0.000 2.023 305 L HA -0.173 4.118 4.340 -0.081 0.000 0.205 305 L C 2.411 179.029 176.870 -0.420 0.000 1.073 305 L CA 0.922 55.575 54.840 -0.313 0.000 0.745 305 L CB -0.595 41.317 42.059 -0.246 0.000 0.900 305 L HN 0.211 nan 8.230 nan 0.000 0.435 306 Q N -0.083 119.339 119.800 -0.630 0.000 2.173 306 Q HA -0.206 4.085 4.340 -0.081 0.000 0.208 306 Q C 2.314 177.979 176.000 -0.560 0.000 0.989 306 Q CA 2.004 57.409 55.803 -0.663 0.000 0.872 306 Q CB -0.522 27.639 28.738 -0.962 0.000 0.909 306 Q HN 0.473 nan 8.270 nan 0.000 0.420 307 S N -0.017 115.334 115.700 -0.581 0.000 2.427 307 S HA -0.020 4.402 4.470 -0.081 0.000 0.224 307 S C 1.952 176.327 174.600 -0.376 0.000 1.047 307 S CA 0.648 58.555 58.200 -0.488 0.000 0.953 307 S CB -0.063 62.834 63.200 -0.506 0.000 0.824 307 S HN 0.369 nan 8.310 nan 0.000 0.502 308 S N 1.698 117.210 115.700 -0.314 0.000 2.387 308 S HA -0.143 4.279 4.470 -0.081 0.000 0.230 308 S C 1.950 176.406 174.600 -0.239 0.000 1.035 308 S CA 1.191 59.246 58.200 -0.242 0.000 1.014 308 S CB -0.132 62.961 63.200 -0.178 0.000 0.836 308 S HN 0.418 nan 8.310 nan 0.000 0.466 309 R N 0.873 121.220 120.500 -0.256 0.000 2.055 309 R HA -0.008 4.284 4.340 -0.081 0.000 0.228 309 R C 2.629 178.780 176.300 -0.248 0.000 1.143 309 R CA 1.633 57.598 56.100 -0.226 0.000 0.945 309 R CB -0.727 29.439 30.300 -0.225 0.000 0.841 309 R HN 0.576 nan 8.270 nan 0.000 0.429 310 S N 1.383 116.896 115.700 -0.310 0.000 2.584 310 S HA -0.077 4.344 4.470 -0.081 0.000 0.240 310 S C 0.324 174.715 174.600 -0.348 0.000 0.975 310 S CA 0.325 58.317 58.200 -0.346 0.000 0.949 310 S CB -0.585 62.350 63.200 -0.441 0.000 0.761 310 S HN 0.306 nan 8.310 nan 0.000 0.536 311 N N 1.299 119.813 118.700 -0.310 0.000 2.716 311 N HA -0.164 4.528 4.740 -0.081 0.000 0.250 311 N C -0.694 174.609 175.510 -0.346 0.000 1.033 311 N CA 0.932 53.803 53.050 -0.298 0.000 0.727 311 N CB -0.910 37.452 38.487 -0.208 0.000 0.950 311 N HN 0.679 nan 8.380 nan 0.000 0.541 312 R N -0.196 120.052 120.500 -0.421 0.000 2.532 312 R HA 0.370 4.661 4.340 -0.081 0.000 0.297 312 R C -0.459 175.670 176.300 -0.285 0.000 0.984 312 R CA -0.607 55.277 56.100 -0.360 0.000 0.884 312 R CB 0.918 30.818 30.300 -0.668 0.000 1.182 312 R HN -0.055 nan 8.270 nan 0.000 0.442 313 F N 1.506 121.464 119.950 0.013 0.000 2.504 313 F HA 0.164 4.642 4.527 -0.082 0.000 0.369 313 F C 0.702 176.509 175.800 0.012 0.000 1.082 313 F CA 0.546 58.542 58.000 -0.008 0.000 1.216 313 F CB 1.110 40.072 39.000 -0.064 0.000 1.108 313 F HN 0.271 nan 8.300 nan 0.000 0.554 314 T N 2.546 117.205 114.554 0.175 0.000 2.861 314 T HA 0.242 4.543 4.350 -0.081 0.000 0.287 314 T C -0.568 174.325 174.700 0.322 0.000 1.003 314 T CA -0.882 61.340 62.100 0.203 0.000 0.977 314 T CB 0.788 69.733 68.868 0.129 0.000 0.996 314 T HN 0.441 nan 8.240 nan 0.000 0.448 315 W N 3.341 124.866 121.300 0.374 0.000 2.079 315 W HA 0.523 5.133 4.660 -0.084 0.000 0.354 315 W C 0.599 177.321 176.519 0.339 0.000 1.302 315 W CA -0.908 56.660 57.345 0.372 0.000 1.281 315 W CB 0.541 30.255 29.460 0.424 0.000 1.165 315 W HN 0.580 nan 8.180 nan 0.000 0.603 316 M N 0.103 120.088 119.600 0.642 0.000 2.644 316 M HA 0.567 4.998 4.480 -0.081 0.000 0.273 316 M C 0.153 176.708 176.300 0.425 0.000 1.253 316 M CA -0.868 54.669 55.300 0.395 0.000 0.852 316 M CB 1.561 34.218 32.600 0.096 0.000 1.708 316 M HN 0.449 nan 8.290 nan 0.000 0.471 317 G N 1.706 110.717 108.800 0.352 0.000 3.392 317 G HA2 0.417 4.328 3.960 -0.081 0.000 0.247 317 G HA3 0.417 4.328 3.960 -0.081 0.000 0.247 317 G C -0.969 174.178 174.900 0.411 0.000 1.161 317 G CA 0.039 45.362 45.100 0.371 0.000 1.739 317 G HN 0.496 nan 8.290 nan 0.000 0.619 318 L N 1.321 122.692 121.223 0.247 0.000 2.409 318 L HA 0.787 5.078 4.340 -0.081 0.000 0.272 318 L C -0.275 176.596 176.870 0.002 0.000 0.980 318 L CA -0.873 53.861 54.840 -0.176 0.000 0.826 318 L CB 1.988 43.531 42.059 -0.860 0.000 1.268 318 L HN 0.166 nan 8.230 nan 0.000 0.407 319 S N 1.818 117.533 115.700 0.025 0.000 2.625 319 S HA 0.673 5.095 4.470 -0.081 0.000 0.271 319 S C -0.950 173.381 174.600 -0.447 0.000 1.161 319 S CA -0.167 57.920 58.200 -0.188 0.000 0.820 319 S CB 1.809 64.531 63.200 -0.797 0.000 1.137 319 S HN 0.699 nan 8.310 nan 0.000 0.470 320 D N 0.236 119.997 120.400 -1.066 0.000 2.720 320 D HA 0.217 4.809 4.640 -0.081 0.000 0.285 320 D C 1.006 176.916 176.300 -0.649 0.000 1.359 320 D CA -0.413 52.890 54.000 -1.162 0.000 0.818 320 D CB -0.459 39.049 40.800 -2.153 0.000 1.108 320 D HN 0.446 nan 8.370 nan 0.000 0.474 321 L N 0.085 121.032 121.223 -0.461 0.000 2.012 321 L HA -0.114 4.178 4.340 -0.081 0.000 0.210 321 L C 1.979 178.731 176.870 -0.197 0.000 1.073 321 L CA 1.039 55.709 54.840 -0.284 0.000 0.748 321 L CB -0.351 41.589 42.059 -0.199 0.000 0.891 321 L HN 0.115 nan 8.230 nan 0.000 0.431 322 N N -0.468 118.132 118.700 -0.166 0.000 2.467 322 N HA -0.065 4.627 4.740 -0.081 0.000 0.184 322 N C 0.160 175.594 175.510 -0.126 0.000 1.106 322 N CA 0.462 53.446 53.050 -0.111 0.000 0.892 322 N CB 0.444 38.893 38.487 -0.063 0.000 0.969 322 N HN 0.207 nan 8.380 nan 0.000 0.454 323 Q N 0.942 120.626 119.800 -0.193 0.000 3.068 323 Q HA 0.098 4.390 4.340 -0.081 0.000 0.209 323 Q C -1.638 174.203 176.000 -0.266 0.000 0.802 323 Q CA -0.398 55.297 55.803 -0.180 0.000 0.848 323 Q CB 0.395 29.056 28.738 -0.128 0.000 1.459 323 Q HN -0.098 nan 8.270 nan 0.000 0.455 324 E N 1.649 121.705 120.200 -0.240 0.000 2.652 324 E HA 0.310 4.611 4.350 -0.081 0.000 0.255 324 E C 1.162 177.629 176.600 -0.221 0.000 0.952 324 E CA 2.352 58.594 56.400 -0.263 0.000 0.947 324 E CB -0.002 29.599 29.700 -0.165 0.000 0.912 324 E HN 0.844 nan 8.360 nan 0.000 0.489 325 G N 3.393 112.035 108.800 -0.262 0.000 2.299 325 G HA2 -0.255 3.656 3.960 -0.081 0.000 0.237 325 G HA3 -0.255 3.656 3.960 -0.081 0.000 0.237 325 G C 0.369 175.222 174.900 -0.079 0.000 1.027 325 G CA 0.282 45.325 45.100 -0.094 0.000 0.619 325 G HN 0.675 nan 8.290 nan 0.000 0.513 326 T N 1.249 115.662 114.554 -0.234 0.000 2.753 326 T HA 0.504 4.805 4.350 -0.081 0.000 0.297 326 T C -0.716 173.818 174.700 -0.277 0.000 0.981 326 T CA -0.192 61.835 62.100 -0.122 0.000 0.956 326 T CB 0.629 69.449 68.868 -0.081 0.000 0.936 326 T HN 0.311 nan 8.240 nan 0.000 0.463 327 W N 2.913 124.232 121.300 0.032 0.000 2.349 327 W HA 0.535 5.150 4.660 -0.076 0.000 0.309 327 W C 0.405 176.896 176.519 -0.047 0.000 1.083 327 W CA -0.740 56.600 57.345 -0.008 0.000 1.224 327 W CB 0.845 30.344 29.460 0.065 0.000 1.256 327 W HN 0.505 nan 8.180 nan 0.000 0.461 328 Q N 2.504 122.349 119.800 0.076 0.000 2.413 328 Q HA 0.446 4.738 4.340 -0.081 0.000 0.276 328 Q C -1.181 174.822 176.000 0.006 0.000 1.099 328 Q CA -0.856 54.991 55.803 0.073 0.000 0.814 328 Q CB 1.735 30.533 28.738 0.100 0.000 1.379 328 Q HN 0.515 nan 8.270 nan 0.000 0.436 329 W N 2.099 123.493 121.300 0.157 0.000 2.237 329 W HA 0.187 4.791 4.660 -0.094 0.000 0.335 329 W C 1.723 178.322 176.519 0.133 0.000 1.230 329 W CA -0.389 57.039 57.345 0.138 0.000 1.253 329 W CB 0.692 30.206 29.460 0.090 0.000 1.129 329 W HN 0.569 nan 8.180 nan 0.000 0.590 330 V N -0.377 119.759 119.914 0.370 0.000 2.313 330 V HA -0.382 3.690 4.120 -0.081 0.000 0.253 330 V C 1.746 177.935 176.094 0.158 0.000 1.070 330 V CA 2.400 64.828 62.300 0.213 0.000 1.057 330 V CB -1.003 30.871 31.823 0.085 0.000 0.653 330 V HN 0.723 nan 8.190 nan 0.000 0.450 331 D N 1.215 121.722 120.400 0.178 0.000 2.077 331 D HA 0.163 4.755 4.640 -0.081 0.000 0.196 331 D C 1.838 178.217 176.300 0.131 0.000 0.986 331 D CA 2.305 56.379 54.000 0.123 0.000 0.829 331 D CB -0.518 40.344 40.800 0.104 0.000 0.983 331 D HN 0.730 nan 8.370 nan 0.000 0.453 332 G N -0.523 108.385 108.800 0.180 0.000 3.845 332 G HA2 -0.049 3.862 3.960 -0.081 0.000 0.198 332 G HA3 -0.049 3.862 3.960 -0.081 0.000 0.198 332 G C 0.290 175.316 174.900 0.210 0.000 0.890 332 G CA 0.387 45.586 45.100 0.165 0.000 0.885 332 G HN 0.656 nan 8.290 nan 0.000 0.407 333 S N 1.858 117.696 115.700 0.230 0.000 2.553 333 S HA 0.472 4.894 4.470 -0.081 0.000 0.271 333 S C -2.153 172.701 174.600 0.424 0.000 1.362 333 S CA 0.136 58.496 58.200 0.266 0.000 1.010 333 S CB 1.379 64.688 63.200 0.181 0.000 0.865 333 S HN 0.461 nan 8.310 nan 0.000 0.543 334 P HA 0.430 nan 4.420 nan 0.000 0.288 334 P C -1.053 176.583 177.300 0.561 0.000 1.300 334 P CA -1.123 62.225 63.100 0.413 0.000 0.910 334 P CB 0.991 32.856 31.700 0.274 0.000 1.256 335 L N 1.393 122.890 121.223 0.455 0.000 2.462 335 L HA 0.191 4.482 4.340 -0.081 0.000 0.272 335 L C -0.555 176.628 176.870 0.522 0.000 1.166 335 L CA 0.279 55.436 54.840 0.529 0.000 0.880 335 L CB -0.862 41.438 42.059 0.402 0.000 1.142 335 L HN 0.172 nan 8.230 nan 0.000 0.473 336 L N 7.554 129.200 121.223 0.704 0.000 2.325 336 L HA 0.388 4.679 4.340 -0.081 0.000 0.279 336 L C -1.360 175.654 176.870 0.239 0.000 1.054 336 L CA -1.746 53.337 54.840 0.405 0.000 0.804 336 L CB 1.019 43.245 42.059 0.278 0.000 1.200 336 L HN 0.475 nan 8.230 nan 0.000 0.436 337 P HA -0.224 nan 4.420 nan 0.000 0.218 337 P C 1.494 178.752 177.300 -0.070 0.000 1.146 337 P CA 1.469 64.593 63.100 0.040 0.000 0.820 337 P CB 0.209 31.923 31.700 0.023 0.000 0.778 338 S N -2.198 113.398 115.700 -0.173 0.000 2.387 338 S HA -0.119 4.302 4.470 -0.081 0.000 0.226 338 S C 1.723 176.019 174.600 -0.507 0.000 1.026 338 S CA 0.883 58.886 58.200 -0.329 0.000 0.972 338 S CB -1.545 61.417 63.200 -0.398 0.000 0.814 338 S HN -0.015 nan 8.310 nan 0.000 0.477 339 F N 2.354 122.166 119.950 -0.231 0.000 2.206 339 F HA 0.253 4.766 4.527 -0.023 0.000 0.298 339 F C 2.278 177.658 175.800 -0.700 0.000 1.090 339 F CA 0.433 58.178 58.000 -0.425 0.000 1.323 339 F CB -0.569 38.581 39.000 0.250 0.000 1.028 339 F HN 0.137 nan 8.300 nan 0.000 0.492 340 K N 0.599 120.931 120.400 -0.114 0.000 2.444 340 K HA -0.246 4.026 4.320 -0.081 0.000 0.200 340 K C 1.799 178.327 176.600 -0.120 0.000 1.045 340 K CA 1.418 57.710 56.287 0.009 0.000 0.934 340 K CB -0.428 32.157 32.500 0.142 0.000 0.756 340 K HN 0.550 nan 8.250 nan 0.000 0.477 341 Q N -0.714 118.829 119.800 -0.428 0.000 2.432 341 Q HA -0.085 4.207 4.340 -0.081 0.000 0.205 341 Q C 1.079 176.855 176.000 -0.373 0.000 0.945 341 Q CA 0.834 56.423 55.803 -0.357 0.000 0.924 341 Q CB -0.112 28.393 28.738 -0.389 0.000 1.016 341 Q HN 0.506 nan 8.270 nan 0.000 0.503 342 Y N -0.369 119.588 120.300 -0.573 0.000 2.457 342 Y HA 0.011 4.533 4.550 -0.047 0.000 0.292 342 Y C 0.366 175.700 175.900 -0.943 0.000 1.125 342 Y CA -0.853 56.645 58.100 -1.004 0.000 1.254 342 Y CB 0.123 37.402 38.460 -1.967 0.000 1.012 342 Y HN 0.093 nan 8.280 nan 0.000 0.555 343 W N 2.627 123.655 121.300 -0.452 0.000 2.193 343 W HA -0.009 4.599 4.660 -0.087 0.000 0.338 343 W C 0.422 176.865 176.519 -0.127 0.000 1.310 343 W CA -0.530 56.685 57.345 -0.216 0.000 1.243 343 W CB 0.176 29.539 29.460 -0.162 0.000 1.165 343 W HN -0.049 nan 8.180 nan 0.000 0.566 344 N N 2.064 120.898 118.700 0.223 0.000 2.371 344 N HA 0.005 4.696 4.740 -0.081 0.000 0.243 344 N C 0.183 175.757 175.510 0.106 0.000 1.287 344 N CA -0.387 52.742 53.050 0.131 0.000 0.911 344 N CB 0.246 38.817 38.487 0.140 0.000 1.142 344 N HN 0.356 nan 8.380 nan 0.000 0.451 345 R N 0.488 121.027 120.500 0.064 0.000 2.549 345 R HA 0.007 4.298 4.340 -0.081 0.000 0.336 345 R C 0.641 176.959 176.300 0.030 0.000 0.891 345 R CA 1.097 57.220 56.100 0.039 0.000 1.102 345 R CB -0.894 29.423 30.300 0.028 0.000 0.899 345 R HN 0.843 nan 8.270 nan 0.000 0.407 346 G N 2.949 111.755 108.800 0.008 0.000 2.141 346 G HA2 -0.185 3.726 3.960 -0.081 0.000 0.231 346 G HA3 -0.185 3.726 3.960 -0.081 0.000 0.231 346 G C -0.405 174.465 174.900 -0.051 0.000 0.984 346 G CA -0.057 45.031 45.100 -0.019 0.000 0.660 346 G HN 0.586 nan 8.290 nan 0.000 0.525 347 E N 0.530 120.695 120.200 -0.059 0.000 2.263 347 E HA 0.542 4.843 4.350 -0.081 0.000 0.264 347 E C -2.497 173.751 176.600 -0.587 0.000 0.923 347 E CA -1.831 54.464 56.400 -0.175 0.000 0.802 347 E CB 2.299 32.036 29.700 0.061 0.000 1.228 347 E HN 0.208 nan 8.360 nan 0.000 0.417 348 P HA 0.152 nan 4.420 nan 0.000 0.279 348 P C -0.139 176.999 177.300 -0.270 0.000 1.239 348 P CA -0.225 62.475 63.100 -0.666 0.000 0.789 348 P CB 0.831 32.007 31.700 -0.872 0.000 0.933 349 N N 1.568 120.194 118.700 -0.124 0.000 2.294 349 N HA -0.062 4.630 4.740 -0.081 0.000 0.186 349 N C 0.636 176.131 175.510 -0.025 0.000 1.107 349 N CA -0.054 52.957 53.050 -0.065 0.000 0.884 349 N CB -1.029 37.434 38.487 -0.040 0.000 1.030 349 N HN 0.335 nan 8.380 nan 0.000 0.482 350 N N -0.267 118.437 118.700 0.007 0.000 2.708 350 N HA -0.180 4.511 4.740 -0.081 0.000 0.251 350 N C -0.879 174.637 175.510 0.009 0.000 1.123 350 N CA 0.789 53.855 53.050 0.026 0.000 0.739 350 N CB -1.788 36.704 38.487 0.009 0.000 1.113 350 N HN 0.363 nan 8.380 nan 0.000 0.561 351 V N -2.130 117.788 119.914 0.007 0.000 2.493 351 V HA 0.492 4.563 4.120 -0.081 0.000 0.292 351 V C 1.815 177.913 176.094 0.006 0.000 1.016 351 V CA 0.147 62.448 62.300 0.002 0.000 1.097 351 V CB 0.607 32.429 31.823 -0.001 0.000 0.947 351 V HN 0.785 nan 8.190 nan 0.000 0.479 352 G N 2.218 111.018 108.800 0.000 0.000 2.160 352 G HA2 -0.263 3.648 3.960 -0.081 0.000 0.251 352 G HA3 -0.263 3.648 3.960 -0.081 0.000 0.251 352 G C 0.147 175.049 174.900 0.003 0.000 1.008 352 G CA 0.582 45.683 45.100 0.001 0.000 0.724 352 G HN 1.941 nan 8.290 nan 0.000 0.514 353 E N -0.561 119.638 120.200 -0.001 0.000 3.375 353 E HA -0.136 4.165 4.350 -0.081 0.000 0.160 353 E C -0.028 176.577 176.600 0.009 0.000 1.617 353 E CA 1.348 57.743 56.400 -0.008 0.000 0.787 353 E CB -1.322 28.366 29.700 -0.020 0.000 1.087 353 E HN 0.820 nan 8.360 nan 0.000 0.375 354 E N 2.403 122.623 120.200 0.034 0.000 2.092 354 E HA 0.273 4.575 4.350 -0.081 0.000 0.271 354 E C -0.288 176.371 176.600 0.099 0.000 0.919 354 E CA -0.614 55.838 56.400 0.086 0.000 0.760 354 E CB 1.010 30.784 29.700 0.123 0.000 1.106 354 E HN 0.205 nan 8.360 nan 0.000 0.408 355 D N 2.107 122.509 120.400 0.005 0.000 2.501 355 D HA 0.148 4.739 4.640 -0.081 0.000 0.224 355 D C -0.566 175.601 176.300 -0.221 0.000 1.202 355 D CA 0.063 53.968 54.000 -0.159 0.000 0.829 355 D CB 0.336 40.965 40.800 -0.286 0.000 1.023 355 D HN 0.247 nan 8.370 nan 0.000 0.499 356 c N 0.811 119.387 118.600 -0.039 0.000 2.783 356 c HA 0.805 5.327 4.570 -0.081 0.000 0.312 356 c C 0.023 174.251 174.090 0.231 0.000 1.182 356 c CA -1.010 55.125 56.329 -0.323 0.000 1.432 356 c CB 1.646 43.416 42.510 -1.234 0.000 1.933 356 c HN 0.315 nan 8.230 nan 0.000 0.473 357 A N 2.120 125.038 122.820 0.164 0.000 2.305 357 A HA 0.789 5.060 4.320 -0.081 0.000 0.322 357 A C -0.357 177.368 177.584 0.236 0.000 1.187 357 A CA -0.302 51.801 52.037 0.110 0.000 0.825 357 A CB 0.524 19.327 19.000 -0.329 0.000 1.164 357 A HN 0.929 nan 8.150 nan 0.000 0.498 358 E N 1.056 121.319 120.200 0.104 0.000 2.359 358 E HA 0.660 4.962 4.350 -0.081 0.000 0.266 358 E C -1.631 174.919 176.600 -0.083 0.000 0.920 358 E CA -0.739 55.704 56.400 0.071 0.000 0.788 358 E CB 1.136 30.826 29.700 -0.016 0.000 1.279 358 E HN 0.363 nan 8.360 nan 0.000 0.438 359 F N 1.250 121.200 119.950 0.000 0.000 2.420 359 F HA 0.307 4.784 4.527 -0.083 0.000 0.352 359 F C 0.478 176.313 175.800 0.059 0.000 1.108 359 F CA 0.002 58.001 58.000 -0.001 0.000 1.162 359 F CB 1.736 40.680 39.000 -0.093 0.000 1.118 359 F HN 0.366 nan 8.300 nan 0.000 0.510 360 S N 3.252 119.108 115.700 0.260 0.000 2.774 360 S HA 0.590 5.012 4.470 -0.081 0.000 0.297 360 S C 0.342 175.011 174.600 0.115 0.000 1.143 360 S CA 0.086 58.421 58.200 0.225 0.000 1.090 360 S CB 0.261 63.709 63.200 0.413 0.000 1.019 360 S HN 1.202 nan 8.310 nan 0.000 0.482 361 G N 5.415 114.185 108.800 -0.050 0.000 2.602 361 G HA2 -0.368 3.543 3.960 -0.081 0.000 0.310 361 G HA3 -0.368 3.543 3.960 -0.081 0.000 0.310 361 G C 0.736 175.642 174.900 0.009 0.000 1.183 361 G CA 0.798 45.877 45.100 -0.035 0.000 0.979 361 G HN 0.709 nan 8.290 nan 0.000 0.545 362 N N 1.691 120.414 118.700 0.038 0.000 2.356 362 N HA 0.308 4.999 4.740 -0.081 0.000 0.178 362 N C 1.140 176.693 175.510 0.072 0.000 1.075 362 N CA 0.516 53.590 53.050 0.040 0.000 0.889 362 N CB 0.541 39.041 38.487 0.020 0.000 0.999 362 N HN 0.737 nan 8.380 nan 0.000 0.464 363 G N -0.282 108.581 108.800 0.105 0.000 3.257 363 G HA2 0.441 4.352 3.960 -0.081 0.000 0.205 363 G HA3 0.441 4.352 3.960 -0.081 0.000 0.205 363 G C -1.592 173.475 174.900 0.278 0.000 1.234 363 G CA -0.474 44.675 45.100 0.081 0.000 0.918 363 G HN 0.026 nan 8.290 nan 0.000 0.602 364 W N -0.489 120.769 121.300 -0.070 0.000 2.647 364 W HA 0.718 5.342 4.660 -0.061 0.000 0.353 364 W C -0.301 176.280 176.519 0.104 0.000 1.080 364 W CA -1.374 55.868 57.345 -0.171 0.000 1.208 364 W CB 1.211 30.305 29.460 -0.611 0.000 1.396 364 W HN 0.554 nan 8.180 nan 0.000 0.573 365 N N 0.990 119.912 118.700 0.370 0.000 2.277 365 N HA 0.254 4.945 4.740 -0.081 0.000 0.286 365 N C -1.745 173.961 175.510 0.327 0.000 1.140 365 N CA -0.472 52.791 53.050 0.355 0.000 0.799 365 N CB 1.664 40.287 38.487 0.227 0.000 1.596 365 N HN 0.322 nan 8.380 nan 0.000 0.473 366 D N 0.906 121.473 120.400 0.279 0.000 2.177 366 D HA 0.388 4.979 4.640 -0.081 0.000 0.247 366 D C -0.926 175.498 176.300 0.207 0.000 1.063 366 D CA -0.090 54.068 54.000 0.264 0.000 0.867 366 D CB 1.740 42.686 40.800 0.244 0.000 1.168 366 D HN 0.416 nan 8.370 nan 0.000 0.445 367 D N 0.247 120.806 120.400 0.264 0.000 2.610 367 D HA 0.240 4.831 4.640 -0.081 0.000 0.271 367 D C -0.924 175.545 176.300 0.281 0.000 1.174 367 D CA -0.620 53.506 54.000 0.210 0.000 0.949 367 D CB 1.808 42.679 40.800 0.118 0.000 1.430 367 D HN 0.057 nan 8.370 nan 0.000 0.467 368 K N 0.253 120.785 120.400 0.220 0.000 2.412 368 K HA 0.155 4.427 4.320 -0.081 0.000 0.281 368 K C 0.912 177.707 176.600 0.325 0.000 1.027 368 K CA -0.002 56.400 56.287 0.192 0.000 0.989 368 K CB 0.205 32.781 32.500 0.127 0.000 0.935 368 K HN 0.317 nan 8.250 nan 0.000 0.475 369 c N 1.693 120.378 118.600 0.141 0.000 2.472 369 c HA -0.064 4.458 4.570 -0.081 0.000 0.278 369 c C 1.712 175.932 174.090 0.216 0.000 1.447 369 c CA 0.417 56.773 56.329 0.045 0.000 1.773 369 c CB -1.786 40.667 42.510 -0.095 0.000 1.793 369 c HN 0.990 nan 8.230 nan 0.000 0.544 370 N N 0.573 119.394 118.700 0.201 0.000 2.463 370 N HA 0.013 4.704 4.740 -0.081 0.000 0.181 370 N C 0.236 175.887 175.510 0.235 0.000 1.078 370 N CA 0.349 53.503 53.050 0.173 0.000 0.902 370 N CB -0.366 38.177 38.487 0.093 0.000 0.970 370 N HN 0.424 nan 8.380 nan 0.000 0.451 371 L N 0.860 122.283 121.223 0.333 0.000 2.426 371 L HA 0.327 4.618 4.340 -0.081 0.000 0.271 371 L C 0.306 177.410 176.870 0.390 0.000 1.169 371 L CA -0.882 54.131 54.840 0.289 0.000 0.836 371 L CB 0.649 42.835 42.059 0.211 0.000 1.112 371 L HN 0.174 nan 8.230 nan 0.000 0.465 372 A N 4.767 127.717 122.820 0.217 0.000 2.309 372 A HA 0.560 4.831 4.320 -0.081 0.000 0.290 372 A C -0.265 177.357 177.584 0.064 0.000 1.206 372 A CA -0.392 51.769 52.037 0.206 0.000 0.850 372 A CB 0.231 19.295 19.000 0.106 0.000 1.118 372 A HN 0.796 nan 8.150 nan 0.000 0.523 373 K N 1.151 121.600 120.400 0.080 0.000 2.399 373 K HA 0.604 4.876 4.320 -0.081 0.000 0.260 373 K C -1.230 175.356 176.600 -0.024 0.000 1.049 373 K CA -0.696 55.487 56.287 -0.173 0.000 0.890 373 K CB 1.256 33.385 32.500 -0.618 0.000 1.430 373 K HN 0.525 nan 8.250 nan 0.000 0.459 374 F N 0.735 120.709 119.950 0.040 0.000 2.406 374 F HA 0.342 4.820 4.527 -0.082 0.000 0.327 374 F C 0.282 176.204 175.800 0.204 0.000 1.153 374 F CA 0.184 58.179 58.000 -0.010 0.000 1.218 374 F CB 0.504 39.385 39.000 -0.198 0.000 1.215 374 F HN 0.546 nan 8.300 nan 0.000 0.570 375 W N 0.575 122.023 121.300 0.245 0.000 3.040 375 W HA 0.842 5.452 4.660 -0.083 0.000 0.344 375 W C -2.313 174.255 176.519 0.081 0.000 1.201 375 W CA -1.408 56.069 57.345 0.220 0.000 1.119 375 W CB 0.713 30.315 29.460 0.237 0.000 1.478 375 W HN 0.241 nan 8.180 nan 0.000 0.586 376 I N 2.531 123.320 120.570 0.365 0.000 2.512 376 I HA 0.327 4.448 4.170 -0.081 0.000 0.287 376 I C -0.689 175.633 176.117 0.342 0.000 1.069 376 I CA -0.582 60.820 61.300 0.170 0.000 1.056 376 I CB 1.484 39.516 38.000 0.052 0.000 1.229 376 I HN 0.497 nan 8.210 nan 0.000 0.429 377 c N 4.526 123.321 118.600 0.325 0.000 2.335 377 c HA 0.618 5.139 4.570 -0.081 0.000 0.363 377 c C 0.230 174.500 174.090 0.299 0.000 1.198 377 c CA -0.504 56.026 56.329 0.334 0.000 2.279 377 c CB 1.478 44.225 42.510 0.396 0.000 2.334 377 c HN 0.729 nan 8.230 nan 0.000 0.559 378 K N 1.187 121.737 120.400 0.249 0.000 2.477 378 K HA 0.678 4.950 4.320 -0.081 0.000 0.255 378 K C -1.236 175.416 176.600 0.087 0.000 0.952 378 K CA -0.419 55.892 56.287 0.040 0.000 0.826 378 K CB 1.606 34.072 32.500 -0.057 0.000 1.331 378 K HN 0.938 nan 8.250 nan 0.000 0.437 379 K N -0.383 120.007 120.400 -0.018 0.000 2.672 379 K HA 0.272 4.543 4.320 -0.081 0.000 0.295 379 K C -1.400 175.160 176.600 -0.067 0.000 1.042 379 K CA -0.912 55.359 56.287 -0.027 0.000 0.869 379 K CB 1.011 33.483 32.500 -0.047 0.000 1.541 379 K HN 0.527 nan 8.250 nan 0.000 0.396 380 S N 0.579 116.246 115.700 -0.054 0.000 2.531 380 S HA 0.495 4.916 4.470 -0.081 0.000 0.279 380 S C 0.727 175.309 174.600 -0.030 0.000 1.305 380 S CA -0.256 57.924 58.200 -0.033 0.000 1.058 380 S CB 0.980 64.163 63.200 -0.027 0.000 0.899 380 S HN 0.806 nan 8.310 nan 0.000 0.493 381 A N 3.862 126.698 122.820 0.026 0.000 2.668 381 A HA 0.732 5.003 4.320 -0.081 0.000 0.223 381 A C 0.882 178.471 177.584 0.009 0.000 1.896 381 A CA 0.048 52.124 52.037 0.066 0.000 0.922 381 A CB -0.953 18.175 19.000 0.213 0.000 1.713 381 A HN 1.542 nan 8.150 nan 0.000 0.750 382 A N 0.000 122.825 122.820 0.008 0.000 2.254 382 A HA 0.000 4.271 4.320 -0.081 0.000 0.244 382 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 382 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 382 A HN 0.000 nan 8.150 nan 0.000 0.486