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_H DATA FIRST_RESID 255 DATA SEQUENCE PcPWEWTFFQ GNcYFMSNSQ RNWHDSITAc KEVGAQLVVI KSAEEQNFLQ DATA SEQUENCE LQSSRSNRFT WMGLSDLNQE GTWQWVDGSP LLPSFKQYWN RGEPNNVGEE DATA SEQUENCE DcAEFSGNGW NDDKcNLAKF WIcKKSA 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 0.000 177.305 177.300 0.008 0.000 1.155 255 P CA 0.000 63.049 63.100 -0.084 0.000 0.800 255 P CB 0.000 31.539 31.700 -0.268 0.000 0.726 256 c N 1.771 120.386 118.600 0.026 0.000 2.634 256 c HA 0.706 5.276 4.570 -0.001 0.000 0.313 256 c C -2.228 171.835 174.090 -0.045 0.000 1.198 256 c CA -0.967 55.393 56.329 0.053 0.000 1.605 256 c CB 1.610 44.259 42.510 0.231 0.000 2.196 256 c HN 0.230 nan 8.230 nan 0.000 0.486 257 P HA -0.003 nan 4.420 nan 0.000 0.272 257 P C -0.792 176.528 177.300 0.033 0.000 1.248 257 P CA -0.308 62.608 63.100 -0.307 0.000 0.799 257 P CB 0.355 31.497 31.700 -0.930 0.000 0.997 258 W N 1.970 123.277 121.300 0.012 0.000 2.397 258 W HA 0.045 4.704 4.660 -0.001 0.000 0.327 258 W C 0.528 177.257 176.519 0.350 0.000 1.421 258 W CA 0.732 58.166 57.345 0.148 0.000 1.288 258 W CB -0.375 29.145 29.460 0.100 0.000 1.312 258 W HN 0.458 nan 8.180 nan 0.000 0.559 259 E N 2.967 122.921 120.200 -0.410 0.000 3.181 259 E HA -0.250 4.099 4.350 -0.001 0.000 0.293 259 E C -1.032 175.640 176.600 0.120 0.000 0.936 259 E CA 1.021 57.182 56.400 -0.398 0.000 0.975 259 E CB -1.843 27.337 29.700 -0.868 0.000 1.496 259 E HN 0.515 nan 8.360 nan 0.000 0.429 260 W N 0.363 121.666 121.300 0.004 0.000 2.512 260 W HA 0.428 5.087 4.660 -0.001 0.000 0.335 260 W C 0.884 177.491 176.519 0.146 0.000 1.088 260 W CA -0.291 57.142 57.345 0.147 0.000 1.236 260 W CB 0.892 30.455 29.460 0.171 0.000 1.307 260 W HN -0.304 nan 8.180 nan 0.000 0.567 261 T N 3.016 117.803 114.554 0.388 0.000 2.909 261 T HA 0.331 4.680 4.350 -0.001 0.000 0.289 261 T C -1.145 173.848 174.700 0.490 0.000 1.005 261 T CA -0.197 62.125 62.100 0.370 0.000 1.084 261 T CB 0.453 69.522 68.868 0.335 0.000 0.975 261 T HN 0.165 nan 8.240 nan 0.000 0.509 262 F N 3.773 123.888 119.950 0.275 0.000 2.427 262 F HA 0.670 5.196 4.527 -0.001 0.000 0.346 262 F C -1.272 174.662 175.800 0.224 0.000 1.120 262 F CA -1.466 56.672 58.000 0.231 0.000 1.033 262 F CB 0.644 39.715 39.000 0.118 0.000 1.126 262 F HN 0.495 nan 8.300 nan 0.000 0.462 263 F N 5.245 124.811 119.950 -0.640 0.000 2.581 263 F HA 0.312 4.839 4.527 -0.001 0.000 0.311 263 F C -0.239 175.152 175.800 -0.681 0.000 1.113 263 F CA -0.786 56.823 58.000 -0.652 0.000 0.935 263 F CB 1.677 40.066 39.000 -1.017 0.000 1.232 263 F HN 0.610 nan 8.300 nan 0.000 0.445 264 Q N 4.651 123.675 119.800 -1.293 0.000 2.383 264 Q HA -0.196 4.144 4.340 -0.001 0.000 0.370 264 Q C 1.184 176.869 176.000 -0.525 0.000 1.315 264 Q CA 1.264 56.568 55.803 -0.832 0.000 1.158 264 Q CB -1.357 26.862 28.738 -0.865 0.000 1.352 264 Q HN 1.319 nan 8.270 nan 0.000 0.346 265 G N -0.146 108.296 108.800 -0.597 0.000 2.184 265 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.264 265 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.264 265 G C -0.001 174.722 174.900 -0.295 0.000 0.975 265 G CA 0.278 45.221 45.100 -0.261 0.000 0.642 265 G HN 0.518 nan 8.290 nan 0.000 0.536 266 N N -0.923 117.472 118.700 -0.509 0.000 2.312 266 N HA 0.564 5.303 4.740 -0.001 0.000 0.296 266 N C -0.917 174.342 175.510 -0.419 0.000 1.193 266 N CA -0.064 52.752 53.050 -0.390 0.000 0.773 266 N CB 1.937 40.155 38.487 -0.449 0.000 1.435 266 N HN 0.125 nan 8.380 nan 0.000 0.484 267 c N 2.085 120.541 118.600 -0.240 0.000 2.281 267 c HA 0.504 5.073 4.570 -0.001 0.000 0.323 267 c C -0.590 173.590 174.090 0.151 0.000 1.270 267 c CA -0.832 55.557 56.329 0.100 0.000 1.559 267 c CB -1.548 41.118 42.510 0.261 0.000 2.239 267 c HN 0.541 nan 8.230 nan 0.000 0.488 268 Y N 1.603 122.133 120.300 0.384 0.000 2.387 268 Y HA 0.609 5.159 4.550 -0.001 0.000 0.330 268 Y C -0.181 175.774 175.900 0.092 0.000 1.133 268 Y CA -1.024 57.237 58.100 0.268 0.000 1.152 268 Y CB 0.766 39.345 38.460 0.198 0.000 1.215 268 Y HN 0.638 nan 8.280 nan 0.000 0.466 269 F N 3.634 123.406 119.950 -0.296 0.000 2.477 269 F HA 0.608 5.135 4.527 -0.001 0.000 0.335 269 F C -1.414 174.081 175.800 -0.508 0.000 1.130 269 F CA -1.649 55.866 58.000 -0.808 0.000 0.948 269 F CB 0.958 38.882 39.000 -1.793 0.000 1.154 269 F HN 0.372 nan 8.300 nan 0.000 0.439 270 M N 5.796 124.706 119.600 -1.151 0.000 2.069 270 M HA 0.256 4.735 4.480 -0.001 0.000 0.349 270 M C 0.255 175.680 176.300 -1.458 0.000 1.194 270 M CA -0.245 54.448 55.300 -1.013 0.000 1.081 270 M CB 0.770 32.971 32.600 -0.665 0.000 1.500 270 M HN 0.610 nan 8.290 nan 0.000 0.438 271 S N 2.328 117.154 115.700 -1.457 0.000 2.569 271 S HA 0.110 4.579 4.470 -0.001 0.000 0.274 271 S C 0.600 174.854 174.600 -0.576 0.000 1.353 271 S CA -0.016 57.413 58.200 -1.285 0.000 1.023 271 S CB 0.477 62.533 63.200 -1.907 0.000 0.876 271 S HN 0.759 nan 8.310 nan 0.000 0.540 272 N N 0.027 118.565 118.700 -0.269 0.000 2.197 272 N HA 0.171 4.910 4.740 -0.001 0.000 0.201 272 N C -0.185 175.441 175.510 0.193 0.000 1.148 272 N CA 0.260 53.311 53.050 0.001 0.000 0.883 272 N CB 0.636 39.105 38.487 -0.030 0.000 1.012 272 N HN 0.745 nan 8.380 nan 0.000 0.507 273 S N -0.482 115.274 115.700 0.093 0.000 2.713 273 S HA 0.436 4.906 4.470 -0.001 0.000 0.283 273 S C -0.436 174.174 174.600 0.017 0.000 1.161 273 S CA -0.777 57.495 58.200 0.119 0.000 0.999 273 S CB 1.587 64.939 63.200 0.253 0.000 1.039 273 S HN 0.006 nan 8.310 nan 0.000 0.548 274 Q N 0.406 120.192 119.800 -0.023 0.000 2.325 274 Q HA 0.546 4.886 4.340 -0.001 0.000 0.270 274 Q C -0.905 175.191 176.000 0.161 0.000 1.020 274 Q CA -0.454 55.300 55.803 -0.083 0.000 0.785 274 Q CB 2.116 30.622 28.738 -0.386 0.000 1.259 274 Q HN 0.601 nan 8.270 nan 0.000 0.452 275 R N 1.012 121.695 120.500 0.305 0.000 2.808 275 R HA 0.339 4.679 4.340 -0.001 0.000 0.272 275 R C -0.601 175.879 176.300 0.300 0.000 0.995 275 R CA -1.094 55.120 56.100 0.189 0.000 0.917 275 R CB 1.202 31.501 30.300 -0.002 0.000 1.217 275 R HN 0.688 nan 8.270 nan 0.000 0.471 276 N N -0.430 118.386 118.700 0.193 0.000 2.371 276 N HA -0.090 4.650 4.740 -0.001 0.000 0.243 276 N C 0.512 175.991 175.510 -0.051 0.000 1.287 276 N CA -0.409 52.785 53.050 0.239 0.000 0.911 276 N CB 0.474 39.052 38.487 0.151 0.000 1.142 276 N HN 0.665 nan 8.380 nan 0.000 0.451 277 W N 0.486 121.375 121.300 -0.684 0.000 2.302 277 W HA -0.254 4.406 4.660 -0.001 0.000 0.320 277 W C 1.820 177.982 176.519 -0.596 0.000 1.241 277 W CA 2.151 58.803 57.345 -1.156 0.000 1.264 277 W CB -0.590 28.026 29.460 -1.407 0.000 1.154 277 W HN 0.748 nan 8.180 nan 0.000 0.483 278 H N -0.747 118.183 119.070 -0.233 0.000 2.321 278 H HA -0.145 4.410 4.556 -0.001 0.000 0.300 278 H C 1.716 176.835 175.328 -0.348 0.000 1.087 278 H CA 2.165 58.048 56.048 -0.275 0.000 1.319 278 H CB -0.722 28.991 29.762 -0.082 0.000 1.379 278 H HN -0.009 nan 8.280 nan 0.000 0.501 279 D N -0.482 119.829 120.400 -0.149 0.000 2.350 279 D HA -0.064 4.575 4.640 -0.001 0.000 0.216 279 D C 1.690 177.730 176.300 -0.434 0.000 0.968 279 D CA 0.735 54.607 54.000 -0.213 0.000 0.894 279 D CB -0.138 40.587 40.800 -0.124 0.000 0.909 279 D HN 0.268 nan 8.370 nan 0.000 0.520 280 S N -0.357 114.981 115.700 -0.604 0.000 2.470 280 S HA 0.102 4.572 4.470 -0.001 0.000 0.225 280 S C 1.991 176.126 174.600 -0.775 0.000 1.006 280 S CA 0.037 57.653 58.200 -0.974 0.000 0.934 280 S CB 0.394 63.116 63.200 -0.797 0.000 0.778 280 S HN 0.268 nan 8.310 nan 0.000 0.517 281 I N 1.845 122.028 120.570 -0.645 0.000 2.339 281 I HA -0.133 4.037 4.170 -0.001 0.000 0.245 281 I C 2.901 178.832 176.117 -0.309 0.000 1.096 281 I CA 1.467 62.471 61.300 -0.494 0.000 1.408 281 I CB -0.728 36.921 38.000 -0.585 0.000 1.092 281 I HN 0.372 nan 8.210 nan 0.000 0.423 282 T N -0.231 114.159 114.554 -0.273 0.000 2.778 282 T HA -0.201 4.148 4.350 -0.001 0.000 0.269 282 T C 1.914 176.524 174.700 -0.150 0.000 1.050 282 T CA 1.261 63.261 62.100 -0.166 0.000 1.137 282 T CB -0.485 68.305 68.868 -0.130 0.000 0.860 282 T HN 0.334 nan 8.240 nan 0.000 0.468 283 A N 0.508 123.181 122.820 -0.244 0.000 1.898 283 A HA 0.033 4.353 4.320 -0.001 0.000 0.216 283 A C 2.719 180.286 177.584 -0.029 0.000 1.181 283 A CA 1.318 53.246 52.037 -0.182 0.000 0.620 283 A CB -1.248 17.485 19.000 -0.446 0.000 0.819 283 A HN 0.723 nan 8.150 nan 0.000 0.442 284 c N -0.471 118.105 118.600 -0.039 0.000 2.456 284 c HA 0.054 4.624 4.570 -0.001 0.000 0.279 284 c C 2.324 176.462 174.090 0.081 0.000 1.427 284 c CA 0.789 57.196 56.329 0.130 0.000 1.778 284 c CB -1.102 41.495 42.510 0.145 0.000 1.842 284 c HN 0.541 nan 8.230 nan 0.000 0.531 285 K N 0.697 121.101 120.400 0.006 0.000 2.459 285 K HA -0.020 4.300 4.320 -0.001 0.000 0.193 285 K C 1.522 178.131 176.600 0.016 0.000 1.030 285 K CA 0.563 56.852 56.287 0.003 0.000 1.026 285 K CB -0.027 32.455 32.500 -0.030 0.000 0.809 285 K HN 0.598 nan 8.250 nan 0.000 0.504 286 E N 0.354 120.573 120.200 0.031 0.000 2.385 286 E HA -0.059 4.290 4.350 -0.001 0.000 0.194 286 E C 0.718 177.349 176.600 0.052 0.000 1.013 286 E CA 0.649 57.071 56.400 0.037 0.000 0.866 286 E CB 0.607 30.334 29.700 0.043 0.000 0.832 286 E HN 0.102 nan 8.360 nan 0.000 0.500 287 V N -3.496 116.465 119.914 0.079 0.000 2.925 287 V HA 0.497 4.616 4.120 -0.001 0.000 0.361 287 V C 0.581 176.706 176.094 0.051 0.000 1.361 287 V CA -0.118 62.226 62.300 0.072 0.000 1.184 287 V CB 0.054 31.959 31.823 0.137 0.000 1.245 287 V HN 0.130 nan 8.190 nan 0.000 0.575 288 G N 0.558 109.381 108.800 0.039 0.000 2.356 288 G HA2 0.082 4.041 3.960 -0.001 0.000 0.296 288 G HA3 0.082 4.041 3.960 -0.001 0.000 0.296 288 G C 0.284 175.214 174.900 0.049 0.000 1.022 288 G CA 0.831 45.946 45.100 0.024 0.000 0.961 288 G HN 1.876 nan 8.290 nan 0.000 0.510 289 A N -0.962 121.922 122.820 0.107 0.000 2.387 289 A HA 0.962 5.282 4.320 -0.001 0.000 0.298 289 A C -0.142 177.516 177.584 0.123 0.000 1.165 289 A CA -0.117 52.020 52.037 0.166 0.000 0.814 289 A CB 1.598 20.813 19.000 0.359 0.000 1.357 289 A HN 0.863 nan 8.150 nan 0.000 0.443 290 Q N 0.543 120.421 119.800 0.130 0.000 2.305 290 Q HA 0.411 4.751 4.340 -0.001 0.000 0.271 290 Q C -1.412 174.658 176.000 0.116 0.000 1.046 290 Q CA -0.716 55.138 55.803 0.085 0.000 0.798 290 Q CB 1.615 30.389 28.738 0.058 0.000 1.286 290 Q HN 0.780 nan 8.270 nan 0.000 0.435 291 L N 5.093 126.355 121.223 0.065 0.000 2.780 291 L HA -0.004 4.336 4.340 -0.001 0.000 0.275 291 L C 0.114 177.087 176.870 0.170 0.000 1.153 291 L CA 0.708 55.605 54.840 0.095 0.000 0.993 291 L CB 0.077 42.073 42.059 -0.105 0.000 1.319 291 L HN 0.695 nan 8.230 nan 0.000 0.479 292 V N 6.760 126.814 119.914 0.234 0.000 2.971 292 V HA -0.194 3.925 4.120 -0.001 0.000 0.289 292 V C 0.124 176.327 176.094 0.182 0.000 1.298 292 V CA 0.539 62.982 62.300 0.238 0.000 1.374 292 V CB 0.532 32.551 31.823 0.328 0.000 0.823 292 V HN 0.454 nan 8.190 nan 0.000 0.473 293 V N 8.864 128.782 119.914 0.007 0.000 2.378 293 V HA 0.416 4.535 4.120 -0.001 0.000 0.288 293 V C 0.254 175.974 176.094 -0.623 0.000 1.016 293 V CA -0.537 61.537 62.300 -0.377 0.000 0.840 293 V CB 1.711 33.354 31.823 -0.301 0.000 0.994 293 V HN 0.731 nan 8.190 nan 0.000 0.431 294 I N 5.188 125.087 120.570 -1.118 0.000 2.363 294 I HA 0.238 4.408 4.170 -0.001 0.000 0.292 294 I C 0.994 176.747 176.117 -0.607 0.000 1.075 294 I CA -0.205 60.728 61.300 -0.611 0.000 1.333 294 I CB 0.782 38.575 38.000 -0.344 0.000 1.415 294 I HN 0.547 nan 8.210 nan 0.000 0.502 295 K N 3.336 123.623 120.400 -0.188 0.000 2.242 295 K HA 0.077 4.397 4.320 -0.001 0.000 0.200 295 K C 0.548 177.333 176.600 0.307 0.000 1.050 295 K CA 0.413 56.716 56.287 0.026 0.000 0.981 295 K CB 0.281 32.784 32.500 0.005 0.000 0.795 295 K HN 0.744 nan 8.250 nan 0.000 0.477 296 S N -2.072 113.807 115.700 0.299 0.000 2.667 296 S HA 0.681 5.151 4.470 -0.001 0.000 0.292 296 S C 0.820 175.668 174.600 0.413 0.000 1.126 296 S CA -0.442 57.963 58.200 0.341 0.000 0.881 296 S CB 1.651 64.972 63.200 0.202 0.000 1.132 296 S HN -0.028 nan 8.310 nan 0.000 0.492 297 A N 0.515 123.547 122.820 0.353 0.000 1.929 297 A HA 0.054 4.373 4.320 -0.001 0.000 0.216 297 A C 1.743 179.457 177.584 0.216 0.000 1.176 297 A CA 1.465 53.704 52.037 0.337 0.000 0.628 297 A CB -1.075 18.095 19.000 0.282 0.000 0.816 297 A HN 0.836 nan 8.150 nan 0.000 0.444 298 E N 0.027 120.354 120.200 0.211 0.000 2.150 298 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 298 E C 1.819 178.580 176.600 0.269 0.000 0.985 298 E CA 1.241 57.778 56.400 0.229 0.000 0.814 298 E CB -0.259 29.585 29.700 0.240 0.000 0.752 298 E HN 0.800 nan 8.360 nan 0.000 0.466 299 E N 0.248 120.623 120.200 0.291 0.000 2.208 299 E HA -0.233 4.117 4.350 -0.001 0.000 0.193 299 E C 1.935 178.572 176.600 0.061 0.000 0.988 299 E CA 0.865 57.408 56.400 0.238 0.000 0.828 299 E CB 0.156 30.026 29.700 0.283 0.000 0.763 299 E HN 0.141 nan 8.360 nan 0.000 0.478 300 Q N 1.173 121.014 119.800 0.068 0.000 2.083 300 Q HA -0.157 4.182 4.340 -0.001 0.000 0.198 300 Q C 1.661 177.612 176.000 -0.081 0.000 0.969 300 Q CA 2.085 57.884 55.803 -0.008 0.000 0.838 300 Q CB -0.523 28.095 28.738 -0.199 0.000 0.900 300 Q HN 0.285 nan 8.270 nan 0.000 0.436 301 N N -1.205 117.460 118.700 -0.058 0.000 2.120 301 N HA -0.183 4.557 4.740 -0.001 0.000 0.188 301 N C 1.781 177.205 175.510 -0.145 0.000 1.024 301 N CA 1.171 54.183 53.050 -0.063 0.000 0.852 301 N CB -0.258 38.241 38.487 0.019 0.000 1.003 301 N HN 0.387 nan 8.380 nan 0.000 0.424 302 F N 1.757 121.481 119.950 -0.377 0.000 2.075 302 F HA -0.128 4.399 4.527 -0.001 0.000 0.297 302 F C 2.044 177.477 175.800 -0.613 0.000 1.113 302 F CA 1.254 58.878 58.000 -0.627 0.000 1.218 302 F CB -0.381 37.810 39.000 -1.349 0.000 0.984 302 F HN -0.023 nan 8.300 nan 0.000 0.472 303 L N 0.049 120.782 121.223 -0.816 0.000 2.083 303 L HA -0.217 4.122 4.340 -0.001 0.000 0.209 303 L C 2.566 178.838 176.870 -0.996 0.000 1.083 303 L CA 1.502 55.732 54.840 -1.017 0.000 0.752 303 L CB -0.877 40.766 42.059 -0.694 0.000 0.899 303 L HN 0.279 nan 8.230 nan 0.000 0.433 304 Q N 0.591 120.040 119.800 -0.586 0.000 2.061 304 Q HA -0.192 4.147 4.340 -0.001 0.000 0.204 304 Q C 2.202 177.960 176.000 -0.403 0.000 0.984 304 Q CA 1.782 57.368 55.803 -0.362 0.000 0.846 304 Q CB -0.355 28.343 28.738 -0.068 0.000 0.902 304 Q HN 0.425 nan 8.270 nan 0.000 0.421 305 L N 0.104 121.088 121.223 -0.397 0.000 2.042 305 L HA -0.276 4.063 4.340 -0.001 0.000 0.210 305 L C 2.565 179.161 176.870 -0.457 0.000 1.076 305 L CA 1.319 55.945 54.840 -0.358 0.000 0.749 305 L CB -0.622 41.250 42.059 -0.312 0.000 0.893 305 L HN 0.320 nan 8.230 nan 0.000 0.432 306 Q N -0.200 119.198 119.800 -0.670 0.000 2.030 306 Q HA -0.179 4.160 4.340 -0.001 0.000 0.204 306 Q C 2.411 178.080 176.000 -0.551 0.000 0.986 306 Q CA 2.104 57.502 55.803 -0.675 0.000 0.843 306 Q CB -0.629 27.559 28.738 -0.917 0.000 0.904 306 Q HN 0.495 nan 8.270 nan 0.000 0.420 307 S N 1.031 116.374 115.700 -0.596 0.000 2.345 307 S HA -0.141 4.328 4.470 -0.001 0.000 0.220 307 S C 2.100 176.475 174.600 -0.375 0.000 1.031 307 S CA 1.270 59.186 58.200 -0.474 0.000 0.996 307 S CB -0.487 62.440 63.200 -0.456 0.000 0.882 307 S HN 0.414 nan 8.310 nan 0.000 0.445 308 S N 1.500 117.007 115.700 -0.322 0.000 2.368 308 S HA -0.183 4.287 4.470 -0.001 0.000 0.226 308 S C 1.964 176.415 174.600 -0.248 0.000 1.044 308 S CA 1.368 59.416 58.200 -0.253 0.000 1.062 308 S CB -0.265 62.820 63.200 -0.192 0.000 0.931 308 S HN 0.429 nan 8.310 nan 0.000 0.440 309 R N 0.521 120.868 120.500 -0.255 0.000 2.189 309 R HA 0.007 4.347 4.340 -0.001 0.000 0.223 309 R C 2.402 178.558 176.300 -0.241 0.000 1.092 309 R CA 1.329 57.295 56.100 -0.223 0.000 0.989 309 R CB -0.246 29.926 30.300 -0.214 0.000 0.876 309 R HN 0.614 nan 8.270 nan 0.000 0.457 310 S N 0.203 115.723 115.700 -0.300 0.000 2.593 310 S HA 0.022 4.492 4.470 -0.001 0.000 0.217 310 S C 0.276 174.684 174.600 -0.319 0.000 0.966 310 S CA -0.376 57.629 58.200 -0.324 0.000 0.914 310 S CB -0.005 62.948 63.200 -0.412 0.000 0.776 310 S HN 0.242 nan 8.310 nan 0.000 0.523 311 N N 1.888 120.410 118.700 -0.296 0.000 2.714 311 N HA -0.138 4.601 4.740 -0.001 0.000 0.253 311 N C -0.850 174.462 175.510 -0.329 0.000 1.024 311 N CA 0.818 53.696 53.050 -0.286 0.000 0.726 311 N CB -0.946 37.424 38.487 -0.194 0.000 0.908 311 N HN 0.677 nan 8.380 nan 0.000 0.542 312 R N -0.199 120.055 120.500 -0.409 0.000 2.686 312 R HA 0.451 4.791 4.340 -0.001 0.000 0.283 312 R C -0.622 175.483 176.300 -0.324 0.000 0.978 312 R CA -0.611 55.288 56.100 -0.335 0.000 0.897 312 R CB 1.082 31.064 30.300 -0.531 0.000 1.192 312 R HN -0.032 nan 8.270 nan 0.000 0.457 313 F N 1.183 121.175 119.950 0.070 0.000 2.404 313 F HA 0.300 4.827 4.527 -0.001 0.000 0.358 313 F C 0.339 176.149 175.800 0.017 0.000 1.120 313 F CA 0.051 58.058 58.000 0.012 0.000 1.144 313 F CB 1.764 40.732 39.000 -0.054 0.000 1.133 313 F HN 0.264 nan 8.300 nan 0.000 0.495 314 T N 2.250 116.906 114.554 0.170 0.000 2.861 314 T HA 0.246 4.595 4.350 -0.001 0.000 0.287 314 T C -0.807 174.059 174.700 0.276 0.000 1.003 314 T CA -0.830 61.392 62.100 0.204 0.000 0.977 314 T CB 0.786 69.796 68.868 0.237 0.000 0.996 314 T HN 0.386 nan 8.240 nan 0.000 0.448 315 W N 4.095 125.627 121.300 0.387 0.000 2.190 315 W HA 0.479 5.139 4.660 -0.001 0.000 0.330 315 W C 0.687 177.395 176.519 0.316 0.000 1.299 315 W CA -1.029 56.536 57.345 0.366 0.000 1.215 315 W CB 0.485 30.204 29.460 0.432 0.000 1.147 315 W HN 0.536 nan 8.180 nan 0.000 0.563 316 M N 1.371 121.270 119.600 0.498 0.000 2.716 316 M HA 0.717 5.196 4.480 -0.001 0.000 0.307 316 M C 0.590 177.158 176.300 0.448 0.000 1.223 316 M CA -0.888 54.596 55.300 0.308 0.000 0.871 316 M CB 1.533 34.035 32.600 -0.165 0.000 1.739 316 M HN 0.486 nan 8.290 nan 0.000 0.475 317 G N 1.843 110.896 108.800 0.421 0.000 3.284 317 G HA2 0.426 4.386 3.960 -0.001 0.000 0.251 317 G HA3 0.426 4.386 3.960 -0.001 0.000 0.251 317 G C -1.050 174.185 174.900 0.558 0.000 0.913 317 G CA -0.029 45.356 45.100 0.476 0.000 1.947 317 G HN 0.488 nan 8.290 nan 0.000 0.635 318 L N 1.086 122.527 121.223 0.363 0.000 2.401 318 L HA 0.818 5.158 4.340 -0.001 0.000 0.266 318 L C -0.256 176.638 176.870 0.040 0.000 0.991 318 L CA -0.423 54.391 54.840 -0.042 0.000 0.818 318 L CB 2.448 44.110 42.059 -0.662 0.000 1.321 318 L HN 0.256 nan 8.230 nan 0.000 0.413 319 S N 1.157 116.873 115.700 0.027 0.000 2.595 319 S HA 0.533 5.003 4.470 -0.001 0.000 0.270 319 S C -1.340 172.862 174.600 -0.663 0.000 1.145 319 S CA -0.201 57.809 58.200 -0.316 0.000 0.825 319 S CB 1.538 64.276 63.200 -0.770 0.000 1.107 319 S HN 0.710 nan 8.310 nan 0.000 0.461 320 D N 0.790 120.451 120.400 -1.231 0.000 2.720 320 D HA 0.231 4.870 4.640 -0.001 0.000 0.285 320 D C 1.024 176.942 176.300 -0.638 0.000 1.359 320 D CA -0.439 52.901 54.000 -1.100 0.000 0.818 320 D CB -0.421 39.293 40.800 -1.811 0.000 1.108 320 D HN 0.446 nan 8.370 nan 0.000 0.474 321 L N 0.325 121.261 121.223 -0.478 0.000 2.017 321 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 321 L C 2.517 179.267 176.870 -0.200 0.000 1.073 321 L CA 1.259 55.926 54.840 -0.289 0.000 0.745 321 L CB -0.541 41.397 42.059 -0.200 0.000 0.894 321 L HN 0.212 nan 8.230 nan 0.000 0.432 322 N N 0.233 118.828 118.700 -0.175 0.000 2.149 322 N HA -0.204 4.536 4.740 -0.001 0.000 0.188 322 N C 0.747 176.181 175.510 -0.126 0.000 1.019 322 N CA 1.198 54.179 53.050 -0.114 0.000 0.857 322 N CB 0.343 38.782 38.487 -0.079 0.000 0.997 322 N HN 0.372 nan 8.380 nan 0.000 0.426 323 Q N 0.678 120.369 119.800 -0.182 0.000 2.406 323 Q HA 0.085 4.424 4.340 -0.001 0.000 0.244 323 Q C -1.657 174.206 176.000 -0.229 0.000 0.884 323 Q CA -0.573 55.133 55.803 -0.161 0.000 0.813 323 Q CB 1.125 29.797 28.738 -0.110 0.000 1.368 323 Q HN 0.028 nan 8.270 nan 0.000 0.439 324 E N 1.903 121.978 120.200 -0.209 0.000 2.653 324 E HA 0.096 4.446 4.350 -0.001 0.000 0.264 324 E C 1.077 177.560 176.600 -0.195 0.000 0.949 324 E CA 2.556 58.819 56.400 -0.228 0.000 0.953 324 E CB 0.188 29.801 29.700 -0.144 0.000 0.925 324 E HN 0.839 nan 8.360 nan 0.000 0.475 325 G N 3.287 111.955 108.800 -0.220 0.000 2.212 325 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.266 325 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.266 325 G C 0.399 175.274 174.900 -0.042 0.000 0.978 325 G CA 0.524 45.581 45.100 -0.071 0.000 0.632 325 G HN 0.665 nan 8.290 nan 0.000 0.537 326 T N 0.856 115.291 114.554 -0.199 0.000 2.977 326 T HA 0.460 4.809 4.350 -0.001 0.000 0.346 326 T C -0.473 174.099 174.700 -0.214 0.000 1.140 326 T CA -0.448 61.600 62.100 -0.087 0.000 1.040 326 T CB 0.294 69.127 68.868 -0.057 0.000 1.046 326 T HN 0.322 nan 8.240 nan 0.000 0.494 327 W N 2.809 124.117 121.300 0.014 0.000 2.287 327 W HA 0.481 5.141 4.660 -0.001 0.000 0.313 327 W C 0.714 177.180 176.519 -0.088 0.000 1.267 327 W CA -0.510 56.815 57.345 -0.034 0.000 1.201 327 W CB 0.524 30.011 29.460 0.045 0.000 1.196 327 W HN 0.387 nan 8.180 nan 0.000 0.536 328 Q N 1.715 121.519 119.800 0.007 0.000 2.359 328 Q HA 0.270 4.609 4.340 -0.001 0.000 0.274 328 Q C -1.046 174.951 176.000 -0.005 0.000 1.074 328 Q CA -1.051 54.758 55.803 0.009 0.000 0.810 328 Q CB 2.053 30.826 28.738 0.058 0.000 1.342 328 Q HN 0.455 nan 8.270 nan 0.000 0.427 329 W N 1.356 122.750 121.300 0.157 0.000 2.184 329 W HA 0.085 4.745 4.660 -0.001 0.000 0.338 329 W C 1.690 178.288 176.519 0.132 0.000 1.257 329 W CA -0.534 56.893 57.345 0.137 0.000 1.243 329 W CB 0.527 30.049 29.460 0.103 0.000 1.122 329 W HN 0.526 nan 8.180 nan 0.000 0.585 330 V N -0.431 119.725 119.914 0.403 0.000 2.982 330 V HA -0.267 3.852 4.120 -0.001 0.000 0.265 330 V C 1.138 177.339 176.094 0.178 0.000 1.122 330 V CA 2.115 64.563 62.300 0.247 0.000 1.143 330 V CB -0.884 31.030 31.823 0.152 0.000 0.726 330 V HN 0.713 nan 8.190 nan 0.000 0.507 331 D N -0.404 120.119 120.400 0.206 0.000 2.363 331 D HA 0.322 4.962 4.640 -0.001 0.000 0.214 331 D C 1.573 177.960 176.300 0.146 0.000 1.093 331 D CA 0.572 54.655 54.000 0.139 0.000 0.837 331 D CB 0.430 41.293 40.800 0.106 0.000 0.948 331 D HN 0.693 nan 8.370 nan 0.000 0.507 332 G N 0.576 109.486 108.800 0.183 0.000 2.284 332 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.230 332 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.230 332 G C 0.484 175.507 174.900 0.205 0.000 1.021 332 G CA 0.228 45.425 45.100 0.161 0.000 0.619 332 G HN 0.831 nan 8.290 nan 0.000 0.510 333 S N 1.846 117.702 115.700 0.260 0.000 2.563 333 S HA 0.534 5.003 4.470 -0.001 0.000 0.284 333 S C -1.998 172.862 174.600 0.433 0.000 1.331 333 S CA -0.236 58.152 58.200 0.315 0.000 1.047 333 S CB 1.574 64.946 63.200 0.286 0.000 0.859 333 S HN 0.396 nan 8.310 nan 0.000 0.514 334 P HA 0.389 nan 4.420 nan 0.000 0.280 334 P C -0.828 176.747 177.300 0.459 0.000 1.272 334 P CA -0.978 62.316 63.100 0.324 0.000 0.819 334 P CB 0.413 32.254 31.700 0.235 0.000 1.122 335 L N 1.809 123.249 121.223 0.361 0.000 2.278 335 L HA 0.230 4.570 4.340 -0.001 0.000 0.287 335 L C -0.539 176.623 176.870 0.487 0.000 1.072 335 L CA -0.042 55.086 54.840 0.480 0.000 0.819 335 L CB -0.834 41.420 42.059 0.326 0.000 1.176 335 L HN 0.180 nan 8.230 nan 0.000 0.435 336 L N 7.496 129.096 121.223 0.628 0.000 2.461 336 L HA 0.125 4.465 4.340 -0.001 0.000 0.272 336 L C -1.149 175.865 176.870 0.239 0.000 1.197 336 L CA -1.301 53.743 54.840 0.340 0.000 0.836 336 L CB -0.048 42.094 42.059 0.138 0.000 1.105 336 L HN 0.534 nan 8.230 nan 0.000 0.477 337 P HA -0.197 nan 4.420 nan 0.000 0.216 337 P C 1.639 178.947 177.300 0.014 0.000 1.150 337 P CA 1.540 64.686 63.100 0.078 0.000 0.843 337 P CB 0.158 31.883 31.700 0.042 0.000 0.787 338 S N -1.757 113.894 115.700 -0.082 0.000 2.383 338 S HA -0.151 4.318 4.470 -0.001 0.000 0.227 338 S C 1.741 176.223 174.600 -0.197 0.000 1.026 338 S CA 1.013 59.104 58.200 -0.182 0.000 0.981 338 S CB -1.696 61.342 63.200 -0.269 0.000 0.818 338 S HN -0.041 nan 8.310 nan 0.000 0.472 339 F N 2.367 122.327 119.950 0.017 0.000 2.365 339 F HA 0.210 4.736 4.527 -0.001 0.000 0.300 339 F C 2.196 177.805 175.800 -0.317 0.000 1.090 339 F CA 0.309 58.316 58.000 0.011 0.000 1.408 339 F CB -0.538 38.682 39.000 0.368 0.000 1.060 339 F HN 0.202 nan 8.300 nan 0.000 0.534 340 K N 0.499 120.908 120.400 0.016 0.000 2.442 340 K HA -0.200 4.119 4.320 -0.001 0.000 0.198 340 K C 1.909 178.430 176.600 -0.132 0.000 1.044 340 K CA 1.055 57.358 56.287 0.027 0.000 0.948 340 K CB -0.325 32.291 32.500 0.194 0.000 0.762 340 K HN 0.510 nan 8.250 nan 0.000 0.472 341 Q N -0.535 119.028 119.800 -0.395 0.000 2.436 341 Q HA -0.124 4.216 4.340 -0.001 0.000 0.209 341 Q C 0.971 176.620 176.000 -0.586 0.000 0.965 341 Q CA 1.126 56.657 55.803 -0.454 0.000 0.910 341 Q CB -0.166 28.243 28.738 -0.549 0.000 0.980 341 Q HN 0.476 nan 8.270 nan 0.000 0.491 342 Y N -0.526 119.422 120.300 -0.587 0.000 2.519 342 Y HA 0.046 4.596 4.550 -0.001 0.000 0.287 342 Y C 0.328 175.713 175.900 -0.858 0.000 1.128 342 Y CA -0.755 56.761 58.100 -0.973 0.000 1.282 342 Y CB 0.122 37.437 38.460 -1.907 0.000 1.027 342 Y HN 0.093 nan 8.280 nan 0.000 0.551 343 W N 2.407 123.479 121.300 -0.381 0.000 2.193 343 W HA -0.012 4.647 4.660 -0.001 0.000 0.338 343 W C 0.449 176.909 176.519 -0.097 0.000 1.310 343 W CA -0.523 56.728 57.345 -0.157 0.000 1.243 343 W CB 0.207 29.591 29.460 -0.127 0.000 1.165 343 W HN -0.061 nan 8.180 nan 0.000 0.566 344 N N 2.157 121.020 118.700 0.271 0.000 2.415 344 N HA 0.014 4.754 4.740 -0.001 0.000 0.248 344 N C 0.124 175.705 175.510 0.118 0.000 1.271 344 N CA -0.335 52.809 53.050 0.157 0.000 0.913 344 N CB 0.315 38.900 38.487 0.163 0.000 1.129 344 N HN 0.345 nan 8.380 nan 0.000 0.444 345 R N 0.391 120.933 120.500 0.070 0.000 2.488 345 R HA 0.044 4.383 4.340 -0.001 0.000 0.317 345 R C 0.930 177.248 176.300 0.030 0.000 0.941 345 R CA 1.265 57.390 56.100 0.041 0.000 1.076 345 R CB -0.588 29.728 30.300 0.027 0.000 0.917 345 R HN 0.834 nan 8.270 nan 0.000 0.407 346 G N 2.838 111.642 108.800 0.008 0.000 2.213 346 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.236 346 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.236 346 G C -0.259 174.606 174.900 -0.058 0.000 0.991 346 G CA -0.016 45.073 45.100 -0.019 0.000 0.629 346 G HN 0.582 nan 8.290 nan 0.000 0.517 347 E N 1.452 121.619 120.200 -0.057 0.000 2.250 347 E HA 0.524 4.873 4.350 -0.001 0.000 0.269 347 E C -2.403 173.865 176.600 -0.554 0.000 1.018 347 E CA -1.872 54.413 56.400 -0.193 0.000 0.873 347 E CB 1.425 31.124 29.700 -0.001 0.000 1.134 347 E HN 0.281 nan 8.360 nan 0.000 0.403 348 P HA 0.153 nan 4.420 nan 0.000 0.286 348 P C -0.158 176.957 177.300 -0.309 0.000 1.269 348 P CA -0.307 62.348 63.100 -0.741 0.000 0.787 348 P CB 0.715 31.769 31.700 -1.076 0.000 0.920 349 N N 2.089 120.696 118.700 -0.156 0.000 2.282 349 N HA -0.072 4.668 4.740 -0.001 0.000 0.185 349 N C 0.667 176.153 175.510 -0.040 0.000 1.099 349 N CA -0.078 52.922 53.050 -0.083 0.000 0.878 349 N CB -0.960 37.493 38.487 -0.056 0.000 0.993 349 N HN 0.295 nan 8.380 nan 0.000 0.481 350 N N -0.391 118.302 118.700 -0.012 0.000 2.708 350 N HA -0.177 4.563 4.740 -0.001 0.000 0.251 350 N C -0.927 174.582 175.510 -0.002 0.000 1.123 350 N CA 0.834 53.889 53.050 0.009 0.000 0.739 350 N CB -1.773 36.712 38.487 -0.003 0.000 1.113 350 N HN 0.366 nan 8.380 nan 0.000 0.561 351 V N -2.438 117.473 119.914 -0.004 0.000 2.485 351 V HA 0.550 4.670 4.120 -0.001 0.000 0.287 351 V C 1.808 177.902 176.094 -0.001 0.000 1.022 351 V CA 0.119 62.415 62.300 -0.006 0.000 1.067 351 V CB 0.697 32.515 31.823 -0.008 0.000 0.967 351 V HN 0.714 nan 8.190 nan 0.000 0.479 352 G N 2.172 110.969 108.800 -0.004 0.000 2.143 352 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.248 352 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.248 352 G C 0.159 175.059 174.900 -0.000 0.000 0.991 352 G CA 0.638 45.737 45.100 -0.002 0.000 0.689 352 G HN 2.025 nan 8.290 nan 0.000 0.522 353 E N -0.376 119.821 120.200 -0.005 0.000 4.220 353 E HA -0.133 4.217 4.350 -0.001 0.000 0.160 353 E C -0.161 176.439 176.600 -0.000 0.000 1.630 353 E CA 1.375 57.767 56.400 -0.013 0.000 0.960 353 E CB -1.432 28.255 29.700 -0.022 0.000 1.061 353 E HN 0.801 nan 8.360 nan 0.000 0.360 354 E N 2.933 123.143 120.200 0.017 0.000 2.114 354 E HA 0.285 4.634 4.350 -0.001 0.000 0.266 354 E C -0.382 176.255 176.600 0.063 0.000 0.896 354 E CA -0.677 55.760 56.400 0.062 0.000 0.750 354 E CB 1.017 30.778 29.700 0.102 0.000 1.121 354 E HN 0.237 nan 8.360 nan 0.000 0.413 355 D N 1.624 122.000 120.400 -0.039 0.000 2.440 355 D HA 0.121 4.760 4.640 -0.001 0.000 0.216 355 D C -0.421 175.700 176.300 -0.298 0.000 1.150 355 D CA 0.080 53.940 54.000 -0.233 0.000 0.832 355 D CB 0.340 40.951 40.800 -0.314 0.000 0.992 355 D HN 0.239 nan 8.370 nan 0.000 0.502 356 c N 1.031 119.575 118.600 -0.092 0.000 2.626 356 c HA 0.850 5.419 4.570 -0.001 0.000 0.310 356 c C 0.368 174.581 174.090 0.206 0.000 1.191 356 c CA -1.003 55.128 56.329 -0.330 0.000 1.517 356 c CB 1.403 43.291 42.510 -1.036 0.000 2.102 356 c HN 0.300 nan 8.230 nan 0.000 0.479 357 A N 2.331 125.248 122.820 0.162 0.000 2.295 357 A HA 0.872 5.192 4.320 -0.001 0.000 0.318 357 A C -0.391 177.303 177.584 0.185 0.000 1.134 357 A CA -0.321 51.777 52.037 0.102 0.000 0.827 357 A CB 0.650 19.484 19.000 -0.276 0.000 1.136 357 A HN 0.952 nan 8.150 nan 0.000 0.493 358 E N 0.003 120.204 120.200 0.002 0.000 2.449 358 E HA 0.620 4.969 4.350 -0.001 0.000 0.278 358 E C -1.726 174.762 176.600 -0.186 0.000 0.992 358 E CA -0.772 55.604 56.400 -0.039 0.000 0.807 358 E CB 0.971 30.674 29.700 0.005 0.000 1.350 358 E HN 0.352 nan 8.360 nan 0.000 0.462 359 F N 1.230 121.200 119.950 0.033 0.000 2.411 359 F HA 0.403 4.930 4.527 -0.001 0.000 0.355 359 F C 0.405 176.247 175.800 0.070 0.000 1.117 359 F CA -0.224 57.802 58.000 0.044 0.000 1.139 359 F CB 1.866 40.836 39.000 -0.050 0.000 1.120 359 F HN 0.383 nan 8.300 nan 0.000 0.493 360 S N 3.352 119.221 115.700 0.282 0.000 2.789 360 S HA 0.615 5.085 4.470 -0.001 0.000 0.286 360 S C 0.234 174.914 174.600 0.133 0.000 1.153 360 S CA 0.102 58.441 58.200 0.233 0.000 1.084 360 S CB 0.377 63.845 63.200 0.446 0.000 1.036 360 S HN 1.243 nan 8.310 nan 0.000 0.484 361 G N 5.463 114.247 108.800 -0.028 0.000 2.602 361 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.310 361 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.310 361 G C 0.589 175.501 174.900 0.021 0.000 1.183 361 G CA 0.512 45.604 45.100 -0.013 0.000 0.979 361 G HN 0.709 nan 8.290 nan 0.000 0.545 362 N N 2.768 121.497 118.700 0.049 0.000 2.353 362 N HA 0.285 5.024 4.740 -0.001 0.000 0.185 362 N C 0.964 176.531 175.510 0.095 0.000 1.098 362 N CA 1.431 54.512 53.050 0.051 0.000 0.872 362 N CB 0.942 39.450 38.487 0.034 0.000 0.970 362 N HN 0.971 nan 8.380 nan 0.000 0.467 363 G N -0.822 108.065 108.800 0.145 0.000 2.976 363 G HA2 0.444 4.403 3.960 -0.001 0.000 0.276 363 G HA3 0.444 4.403 3.960 -0.001 0.000 0.276 363 G C -1.635 173.486 174.900 0.368 0.000 1.207 363 G CA -0.527 44.666 45.100 0.156 0.000 0.803 363 G HN -0.024 nan 8.290 nan 0.000 0.572 364 W N -0.074 121.227 121.300 0.001 0.000 2.578 364 W HA 0.756 5.415 4.660 -0.001 0.000 0.353 364 W C -0.127 176.501 176.519 0.183 0.000 1.088 364 W CA -1.296 55.995 57.345 -0.089 0.000 1.235 364 W CB 1.184 30.318 29.460 -0.544 0.000 1.362 364 W HN 0.572 nan 8.180 nan 0.000 0.592 365 N N 0.930 119.885 118.700 0.425 0.000 2.367 365 N HA 0.178 4.918 4.740 -0.001 0.000 0.278 365 N C -1.719 173.967 175.510 0.292 0.000 1.117 365 N CA -0.464 52.800 53.050 0.355 0.000 0.867 365 N CB 1.513 40.137 38.487 0.228 0.000 1.649 365 N HN 0.325 nan 8.380 nan 0.000 0.479 366 D N 0.983 121.494 120.400 0.186 0.000 2.210 366 D HA 0.392 5.031 4.640 -0.001 0.000 0.249 366 D C -0.890 175.516 176.300 0.177 0.000 1.062 366 D CA 0.043 54.160 54.000 0.195 0.000 0.891 366 D CB 1.650 42.559 40.800 0.181 0.000 1.186 366 D HN 0.420 nan 8.370 nan 0.000 0.432 367 D N 0.096 120.641 120.400 0.241 0.000 2.596 367 D HA 0.222 4.861 4.640 -0.001 0.000 0.262 367 D C -1.054 175.401 176.300 0.258 0.000 1.210 367 D CA -0.673 53.449 54.000 0.203 0.000 0.873 367 D CB 1.703 42.595 40.800 0.153 0.000 1.408 367 D HN 0.067 nan 8.370 nan 0.000 0.441 368 K N 0.603 121.125 120.400 0.202 0.000 2.436 368 K HA 0.118 4.438 4.320 -0.001 0.000 0.282 368 K C 1.001 177.764 176.600 0.273 0.000 1.044 368 K CA 0.042 56.431 56.287 0.171 0.000 1.028 368 K CB -0.017 32.553 32.500 0.117 0.000 0.919 368 K HN 0.322 nan 8.250 nan 0.000 0.474 369 c N 2.053 120.711 118.600 0.096 0.000 2.443 369 c HA -0.099 4.470 4.570 -0.001 0.000 0.290 369 c C 1.745 175.909 174.090 0.122 0.000 1.476 369 c CA 0.738 57.051 56.329 -0.027 0.000 1.772 369 c CB -1.929 40.538 42.510 -0.072 0.000 1.714 369 c HN 0.978 nan 8.230 nan 0.000 0.562 370 N N 0.447 119.243 118.700 0.161 0.000 2.424 370 N HA 0.024 4.763 4.740 -0.001 0.000 0.178 370 N C 0.236 175.877 175.510 0.218 0.000 1.060 370 N CA 0.308 53.446 53.050 0.146 0.000 0.901 370 N CB -0.384 38.153 38.487 0.083 0.000 0.979 370 N HN 0.422 nan 8.380 nan 0.000 0.451 371 L N 0.800 122.224 121.223 0.335 0.000 2.439 371 L HA 0.340 4.680 4.340 -0.001 0.000 0.269 371 L C 0.345 177.492 176.870 0.461 0.000 1.179 371 L CA -0.870 54.170 54.840 0.334 0.000 0.828 371 L CB 0.590 42.814 42.059 0.276 0.000 1.106 371 L HN 0.163 nan 8.230 nan 0.000 0.467 372 A N 4.413 127.385 122.820 0.253 0.000 2.276 372 A HA 0.581 4.901 4.320 -0.001 0.000 0.300 372 A C -0.282 177.356 177.584 0.088 0.000 1.235 372 A CA -0.405 51.770 52.037 0.229 0.000 0.867 372 A CB 0.262 19.323 19.000 0.101 0.000 1.137 372 A HN 0.788 nan 8.150 nan 0.000 0.527 373 K N 1.190 121.659 120.400 0.114 0.000 2.439 373 K HA 0.582 4.901 4.320 -0.001 0.000 0.260 373 K C -1.185 175.397 176.600 -0.031 0.000 1.032 373 K CA -0.682 55.475 56.287 -0.216 0.000 0.882 373 K CB 1.363 33.374 32.500 -0.816 0.000 1.420 373 K HN 0.540 nan 8.250 nan 0.000 0.455 374 F N 1.199 121.195 119.950 0.077 0.000 2.399 374 F HA 0.320 4.847 4.527 -0.001 0.000 0.313 374 F C 0.349 176.318 175.800 0.281 0.000 1.202 374 F CA 0.326 58.371 58.000 0.076 0.000 1.192 374 F CB 0.548 39.474 39.000 -0.124 0.000 1.256 374 F HN 0.403 nan 8.300 nan 0.000 0.558 375 W N -0.005 121.449 121.300 0.256 0.000 3.042 375 W HA 0.708 5.368 4.660 -0.001 0.000 0.342 375 W C -2.111 174.473 176.519 0.108 0.000 1.240 375 W CA -1.326 56.165 57.345 0.242 0.000 1.166 375 W CB 0.770 30.396 29.460 0.277 0.000 1.469 375 W HN 0.221 nan 8.180 nan 0.000 0.579 376 I N 2.204 122.994 120.570 0.366 0.000 2.478 376 I HA 0.285 4.454 4.170 -0.001 0.000 0.287 376 I C -0.348 175.964 176.117 0.325 0.000 1.042 376 I CA -0.345 61.058 61.300 0.173 0.000 1.067 376 I CB 1.771 39.832 38.000 0.102 0.000 1.233 376 I HN 0.253 nan 8.210 nan 0.000 0.431 377 c N 5.090 123.874 118.600 0.307 0.000 2.443 377 c HA 0.525 5.095 4.570 -0.001 0.000 0.369 377 c C 0.350 174.614 174.090 0.290 0.000 1.241 377 c CA -0.399 56.134 56.329 0.340 0.000 2.413 377 c CB 1.162 43.903 42.510 0.385 0.000 2.451 377 c HN 0.708 nan 8.230 nan 0.000 0.595 378 K N 1.480 122.028 120.400 0.248 0.000 2.502 378 K HA 0.635 4.954 4.320 -0.001 0.000 0.257 378 K C -1.551 175.104 176.600 0.091 0.000 0.938 378 K CA -0.453 55.880 56.287 0.077 0.000 0.819 378 K CB 1.498 34.003 32.500 0.009 0.000 1.333 378 K HN 0.908 nan 8.250 nan 0.000 0.434 379 K N 0.444 120.837 120.400 -0.011 0.000 2.589 379 K HA 0.189 4.508 4.320 -0.001 0.000 0.265 379 K C -1.135 175.416 176.600 -0.082 0.000 0.935 379 K CA -0.792 55.487 56.287 -0.014 0.000 0.850 379 K CB 1.172 33.688 32.500 0.027 0.000 1.372 379 K HN 0.615 nan 8.250 nan 0.000 0.420 380 S N 1.597 117.256 115.700 -0.068 0.000 2.558 380 S HA 0.315 4.784 4.470 -0.001 0.000 0.287 380 S C 0.924 175.505 174.600 -0.031 0.000 1.321 380 S CA -0.182 57.983 58.200 -0.060 0.000 1.048 380 S CB 0.529 63.708 63.200 -0.036 0.000 0.844 380 S HN 0.890 nan 8.310 nan 0.000 0.512 381 A N 0.000 122.833 122.820 0.021 0.000 2.254 381 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 381 A CA 0.000 52.101 52.037 0.106 0.000 0.836 381 A CB 0.000 19.154 19.000 0.257 0.000 0.831 381 A HN 0.000 nan 8.150 nan 0.000 0.486