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_D DATA FIRST_RESID 253 DATA SEQUENCE cHPcPWEWTF FQGNcYFMSN SQRNWHDSIT AcKEVGAQLV VIKSAEEQNF DATA SEQUENCE LQLQSSRSNR FTWMGLSDLN QEGTWQWVDG SPLLPSFKQY WNRGEPNNVG DATA SEQUENCE EEDcAEFSGN GWNDDKcNLA KFWIcKKSAA Sc 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 253 c HA 0.000 nan 4.570 nan 0.000 0.325 253 c C 0.000 173.970 174.090 -0.200 0.000 1.270 253 c CA 0.000 56.289 56.329 -0.066 0.000 1.963 253 c CB 0.000 42.462 42.510 -0.080 0.000 2.134 254 H N 5.314 124.360 119.070 -0.039 0.000 2.691 254 H HA 0.357 4.912 4.556 -0.003 0.000 0.281 254 H C -1.923 173.375 175.328 -0.051 0.000 1.121 254 H CA -1.481 54.550 56.048 -0.029 0.000 1.254 254 H CB 1.146 30.915 29.762 0.012 0.000 1.390 254 H HN 0.484 nan 8.280 nan 0.000 0.491 255 P HA -0.136 nan 4.420 nan 0.000 0.218 255 P C -0.256 177.077 177.300 0.054 0.000 1.148 255 P CA 1.013 64.064 63.100 -0.082 0.000 0.822 255 P CB 0.481 31.941 31.700 -0.399 0.000 0.784 256 c N -2.214 116.452 118.600 0.110 0.000 2.889 256 c HA 0.537 5.105 4.570 -0.002 0.000 0.307 256 c C -2.298 171.850 174.090 0.097 0.000 1.251 256 c CA -1.697 54.711 56.329 0.132 0.000 1.593 256 c CB 1.422 44.119 42.510 0.312 0.000 2.104 256 c HN 0.056 nan 8.230 nan 0.000 0.476 257 P HA 0.047 nan 4.420 nan 0.000 0.273 257 P C -0.780 176.689 177.300 0.281 0.000 1.250 257 P CA -0.358 62.700 63.100 -0.071 0.000 0.793 257 P CB 0.350 31.712 31.700 -0.563 0.000 1.011 258 W N 2.208 123.594 121.300 0.143 0.000 2.385 258 W HA -0.042 4.616 4.660 -0.003 0.000 0.336 258 W C 0.670 177.424 176.519 0.392 0.000 1.351 258 W CA 1.045 58.523 57.345 0.222 0.000 1.295 258 W CB -0.418 29.126 29.460 0.140 0.000 1.239 258 W HN 0.500 nan 8.180 nan 0.000 0.565 259 E N 2.181 122.260 120.200 -0.201 0.000 3.370 259 E HA -0.282 4.067 4.350 -0.002 0.000 0.291 259 E C -0.561 176.131 176.600 0.154 0.000 0.916 259 E CA 1.394 57.646 56.400 -0.248 0.000 0.981 259 E CB -1.877 27.436 29.700 -0.645 0.000 1.498 259 E HN 0.550 nan 8.360 nan 0.000 0.452 260 W N 0.359 121.731 121.300 0.120 0.000 2.332 260 W HA 0.408 5.068 4.660 -0.001 0.000 0.351 260 W C 0.815 177.453 176.519 0.199 0.000 1.195 260 W CA -0.001 57.486 57.345 0.237 0.000 1.334 260 W CB 0.862 30.476 29.460 0.256 0.000 1.206 260 W HN -0.319 nan 8.180 nan 0.000 0.637 261 T N 2.880 117.716 114.554 0.469 0.000 2.779 261 T HA 0.298 4.647 4.350 -0.002 0.000 0.280 261 T C -1.246 173.744 174.700 0.483 0.000 0.987 261 T CA -0.468 61.864 62.100 0.387 0.000 0.966 261 T CB 0.352 69.398 68.868 0.297 0.000 0.933 261 T HN 0.133 nan 8.240 nan 0.000 0.442 262 F N 4.927 125.035 119.950 0.263 0.000 2.424 262 F HA 0.644 5.170 4.527 -0.002 0.000 0.356 262 F C -1.108 174.803 175.800 0.185 0.000 1.110 262 F CA -1.467 56.670 58.000 0.228 0.000 1.161 262 F CB 0.240 39.317 39.000 0.127 0.000 1.115 262 F HN 0.514 nan 8.300 nan 0.000 0.507 263 F N 6.334 125.787 119.950 -0.829 0.000 2.617 263 F HA 0.284 4.810 4.527 -0.001 0.000 0.325 263 F C -0.479 174.883 175.800 -0.730 0.000 1.179 263 F CA -0.676 56.818 58.000 -0.843 0.000 0.965 263 F CB 1.098 39.474 39.000 -1.040 0.000 1.232 263 F HN 0.644 nan 8.300 nan 0.000 0.461 264 Q N 4.763 123.786 119.800 -1.295 0.000 2.431 264 Q HA -0.216 4.122 4.340 -0.002 0.000 0.344 264 Q C 1.085 176.824 176.000 -0.435 0.000 1.384 264 Q CA 1.137 56.448 55.803 -0.820 0.000 0.984 264 Q CB -1.608 26.579 28.738 -0.917 0.000 1.204 264 Q HN 1.502 nan 8.270 nan 0.000 0.392 265 G N -0.688 107.878 108.800 -0.389 0.000 2.179 265 G HA2 -0.283 3.675 3.960 -0.002 0.000 0.260 265 G HA3 -0.283 3.675 3.960 -0.002 0.000 0.260 265 G C 0.001 174.905 174.900 0.006 0.000 0.977 265 G CA 0.302 45.406 45.100 0.006 0.000 0.641 265 G HN 0.466 nan 8.290 nan 0.000 0.533 266 N N -0.856 117.760 118.700 -0.140 0.000 2.380 266 N HA 0.643 5.382 4.740 -0.002 0.000 0.290 266 N C -0.686 174.826 175.510 0.002 0.000 1.236 266 N CA 0.039 53.048 53.050 -0.068 0.000 0.780 266 N CB 1.836 40.237 38.487 -0.144 0.000 1.438 266 N HN 0.159 nan 8.380 nan 0.000 0.491 267 c N 1.382 119.983 118.600 0.002 0.000 2.382 267 c HA 0.614 5.182 4.570 -0.002 0.000 0.327 267 c C -0.762 173.495 174.090 0.277 0.000 1.250 267 c CA -0.653 55.854 56.329 0.298 0.000 1.707 267 c CB -0.688 42.014 42.510 0.319 0.000 2.272 267 c HN 0.575 nan 8.230 nan 0.000 0.506 268 Y N 0.861 121.486 120.300 0.542 0.000 2.499 268 Y HA 0.653 5.202 4.550 -0.002 0.000 0.347 268 Y C -0.429 175.536 175.900 0.108 0.000 0.987 268 Y CA -0.967 57.353 58.100 0.367 0.000 1.044 268 Y CB 1.391 40.021 38.460 0.282 0.000 1.245 268 Y HN 0.633 nan 8.280 nan 0.000 0.461 269 F N 3.455 123.250 119.950 -0.258 0.000 2.539 269 F HA 0.630 5.156 4.527 -0.002 0.000 0.328 269 F C -1.551 174.002 175.800 -0.412 0.000 1.148 269 F CA -1.311 56.254 58.000 -0.725 0.000 0.940 269 F CB 0.972 38.987 39.000 -1.641 0.000 1.194 269 F HN 0.375 nan 8.300 nan 0.000 0.438 270 M N 5.300 124.246 119.600 -1.090 0.000 2.084 270 M HA 0.295 4.773 4.480 -0.002 0.000 0.351 270 M C 0.252 175.709 176.300 -1.405 0.000 1.240 270 M CA -0.219 54.533 55.300 -0.914 0.000 1.083 270 M CB 1.101 33.308 32.600 -0.654 0.000 1.593 270 M HN 0.602 nan 8.290 nan 0.000 0.463 271 S N 1.778 116.786 115.700 -1.154 0.000 2.608 271 S HA 0.236 4.704 4.470 -0.002 0.000 0.261 271 S C 0.692 174.997 174.600 -0.492 0.000 1.314 271 S CA -0.320 57.272 58.200 -1.012 0.000 0.992 271 S CB 0.630 62.705 63.200 -1.875 0.000 0.935 271 S HN 0.766 nan 8.310 nan 0.000 0.564 272 N N -0.206 118.366 118.700 -0.214 0.000 2.227 272 N HA 0.148 4.886 4.740 -0.002 0.000 0.196 272 N C 0.006 175.649 175.510 0.222 0.000 1.142 272 N CA 0.302 53.381 53.050 0.048 0.000 0.887 272 N CB 0.473 38.977 38.487 0.028 0.000 1.022 272 N HN 0.742 nan 8.380 nan 0.000 0.500 273 S N -1.006 114.701 115.700 0.012 0.000 2.718 273 S HA 0.504 4.972 4.470 -0.002 0.000 0.300 273 S C -0.552 173.971 174.600 -0.129 0.000 1.117 273 S CA -0.835 57.379 58.200 0.024 0.000 1.002 273 S CB 1.720 65.060 63.200 0.234 0.000 1.092 273 S HN 0.139 nan 8.310 nan 0.000 0.542 274 Q N 0.200 119.957 119.800 -0.072 0.000 2.337 274 Q HA 0.636 4.975 4.340 -0.002 0.000 0.266 274 Q C -0.834 175.313 176.000 0.245 0.000 1.023 274 Q CA -0.638 55.133 55.803 -0.053 0.000 0.829 274 Q CB 2.113 30.634 28.738 -0.362 0.000 1.306 274 Q HN 0.595 nan 8.270 nan 0.000 0.449 275 R N 0.864 121.586 120.500 0.371 0.000 2.739 275 R HA 0.270 4.608 4.340 -0.002 0.000 0.271 275 R C -0.802 175.722 176.300 0.374 0.000 1.010 275 R CA -1.039 55.198 56.100 0.228 0.000 0.897 275 R CB 1.271 31.538 30.300 -0.055 0.000 1.236 275 R HN 0.768 nan 8.270 nan 0.000 0.466 276 N N -0.545 118.314 118.700 0.265 0.000 2.326 276 N HA -0.093 4.646 4.740 -0.002 0.000 0.239 276 N C 0.588 176.160 175.510 0.102 0.000 1.301 276 N CA -0.412 52.843 53.050 0.342 0.000 0.909 276 N CB 0.528 39.148 38.487 0.221 0.000 1.156 276 N HN 0.623 nan 8.380 nan 0.000 0.462 277 W N 0.244 121.223 121.300 -0.535 0.000 2.315 277 W HA -0.233 4.426 4.660 -0.002 0.000 0.323 277 W C 1.992 178.158 176.519 -0.589 0.000 1.233 277 W CA 2.152 58.859 57.345 -1.063 0.000 1.267 277 W CB -0.829 27.859 29.460 -1.286 0.000 1.160 277 W HN 0.750 nan 8.180 nan 0.000 0.474 278 H N -0.767 118.211 119.070 -0.154 0.000 2.319 278 H HA -0.171 4.383 4.556 -0.002 0.000 0.299 278 H C 1.736 176.893 175.328 -0.285 0.000 1.092 278 H CA 2.210 58.119 56.048 -0.232 0.000 1.302 278 H CB -0.676 29.046 29.762 -0.066 0.000 1.373 278 H HN 0.031 nan 8.280 nan 0.000 0.497 279 D N -0.465 119.875 120.400 -0.100 0.000 2.218 279 D HA -0.095 4.544 4.640 -0.002 0.000 0.204 279 D C 2.070 178.134 176.300 -0.393 0.000 0.976 279 D CA 1.026 54.920 54.000 -0.177 0.000 0.853 279 D CB -0.160 40.576 40.800 -0.107 0.000 0.939 279 D HN 0.241 nan 8.370 nan 0.000 0.481 280 S N -0.224 115.151 115.700 -0.541 0.000 2.371 280 S HA -0.004 4.465 4.470 -0.002 0.000 0.224 280 S C 2.087 176.276 174.600 -0.685 0.000 1.029 280 S CA 0.237 57.889 58.200 -0.913 0.000 0.978 280 S CB 0.014 62.789 63.200 -0.708 0.000 0.833 280 S HN 0.251 nan 8.310 nan 0.000 0.466 281 I N 1.884 122.095 120.570 -0.599 0.000 2.127 281 I HA -0.254 3.914 4.170 -0.002 0.000 0.241 281 I C 2.963 178.903 176.117 -0.295 0.000 1.075 281 I CA 1.765 62.776 61.300 -0.482 0.000 1.334 281 I CB -0.940 36.708 38.000 -0.587 0.000 1.040 281 I HN 0.458 nan 8.210 nan 0.000 0.405 282 T N -0.613 113.787 114.554 -0.257 0.000 2.746 282 T HA -0.142 4.207 4.350 -0.002 0.000 0.267 282 T C 2.009 176.626 174.700 -0.137 0.000 1.039 282 T CA 1.090 63.095 62.100 -0.158 0.000 1.142 282 T CB -0.552 68.243 68.868 -0.122 0.000 0.866 282 T HN 0.352 nan 8.240 nan 0.000 0.444 283 A N 0.713 123.404 122.820 -0.214 0.000 1.917 283 A HA -0.085 4.233 4.320 -0.002 0.000 0.219 283 A C 2.777 180.357 177.584 -0.007 0.000 1.182 283 A CA 1.759 53.711 52.037 -0.141 0.000 0.633 283 A CB -1.498 17.304 19.000 -0.330 0.000 0.819 283 A HN 0.746 nan 8.150 nan 0.000 0.448 284 c N -0.813 117.774 118.600 -0.022 0.000 2.446 284 c HA 0.010 4.579 4.570 -0.002 0.000 0.279 284 c C 2.564 176.702 174.090 0.081 0.000 1.366 284 c CA 0.937 57.336 56.329 0.117 0.000 1.763 284 c CB -1.034 41.554 42.510 0.131 0.000 1.929 284 c HN 0.590 nan 8.230 nan 0.000 0.509 285 K N 0.992 121.398 120.400 0.010 0.000 2.148 285 K HA -0.132 4.187 4.320 -0.002 0.000 0.204 285 K C 1.805 178.418 176.600 0.021 0.000 1.050 285 K CA 1.097 57.388 56.287 0.007 0.000 0.942 285 K CB -0.169 32.316 32.500 -0.025 0.000 0.724 285 K HN 0.622 nan 8.250 nan 0.000 0.446 286 E N 0.505 120.721 120.200 0.027 0.000 2.118 286 E HA -0.164 4.185 4.350 -0.002 0.000 0.195 286 E C 1.468 178.093 176.600 0.042 0.000 0.992 286 E CA 1.608 58.027 56.400 0.032 0.000 0.804 286 E CB -0.012 29.713 29.700 0.042 0.000 0.741 286 E HN 0.226 nan 8.360 nan 0.000 0.458 287 V N -2.965 116.992 119.914 0.072 0.000 3.177 287 V HA 0.490 4.608 4.120 -0.002 0.000 0.342 287 V C 0.929 177.041 176.094 0.029 0.000 1.379 287 V CA 0.104 62.441 62.300 0.061 0.000 1.191 287 V CB -0.131 31.772 31.823 0.132 0.000 1.167 287 V HN 0.258 nan 8.190 nan 0.000 0.471 288 G N -0.182 108.636 108.800 0.030 0.000 2.176 288 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.252 288 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.252 288 G C 0.267 175.188 174.900 0.036 0.000 1.024 288 G CA 0.536 45.644 45.100 0.013 0.000 0.755 288 G HN 1.602 nan 8.290 nan 0.000 0.507 289 A N -1.217 121.661 122.820 0.097 0.000 2.392 289 A HA 0.981 5.300 4.320 -0.002 0.000 0.283 289 A C 0.036 177.689 177.584 0.115 0.000 1.197 289 A CA 0.253 52.381 52.037 0.152 0.000 0.895 289 A CB 1.454 20.661 19.000 0.346 0.000 1.400 289 A HN 1.026 nan 8.150 nan 0.000 0.461 290 Q N -0.046 119.832 119.800 0.130 0.000 2.345 290 Q HA 0.462 4.800 4.340 -0.002 0.000 0.275 290 Q C -1.627 174.446 176.000 0.121 0.000 1.063 290 Q CA -0.674 55.180 55.803 0.084 0.000 0.819 290 Q CB 1.631 30.406 28.738 0.061 0.000 1.356 290 Q HN 0.773 nan 8.270 nan 0.000 0.418 291 L N 3.923 125.182 121.223 0.061 0.000 2.660 291 L HA 0.001 4.340 4.340 -0.002 0.000 0.272 291 L C 0.286 177.276 176.870 0.200 0.000 1.194 291 L CA 0.229 55.133 54.840 0.107 0.000 0.945 291 L CB 0.548 42.551 42.059 -0.093 0.000 1.212 291 L HN 0.641 nan 8.230 nan 0.000 0.490 292 V N 7.002 127.089 119.914 0.287 0.000 2.798 292 V HA -0.159 3.959 4.120 -0.002 0.000 0.295 292 V C 0.206 176.477 176.094 0.295 0.000 1.066 292 V CA 0.420 62.908 62.300 0.313 0.000 1.244 292 V CB 0.390 32.463 31.823 0.417 0.000 0.829 292 V HN 0.414 nan 8.190 nan 0.000 0.464 293 V N 9.150 129.158 119.914 0.157 0.000 2.370 293 V HA 0.415 4.534 4.120 -0.002 0.000 0.279 293 V C 0.332 176.233 176.094 -0.322 0.000 1.029 293 V CA -0.478 61.776 62.300 -0.075 0.000 0.870 293 V CB 1.619 33.415 31.823 -0.045 0.000 0.984 293 V HN 0.702 nan 8.190 nan 0.000 0.451 294 I N 5.048 125.136 120.570 -0.804 0.000 2.371 294 I HA 0.308 4.477 4.170 -0.002 0.000 0.290 294 I C 0.781 176.763 176.117 -0.225 0.000 1.028 294 I CA -0.174 60.942 61.300 -0.307 0.000 1.345 294 I CB 1.234 39.243 38.000 0.015 0.000 1.407 294 I HN 0.560 nan 8.210 nan 0.000 0.501 295 K N 2.889 123.316 120.400 0.045 0.000 2.391 295 K HA 0.156 4.474 4.320 -0.002 0.000 0.197 295 K C -0.061 176.739 176.600 0.333 0.000 1.087 295 K CA 0.126 56.478 56.287 0.109 0.000 1.012 295 K CB 0.557 33.081 32.500 0.041 0.000 0.925 295 K HN 0.738 nan 8.250 nan 0.000 0.547 296 S N -2.025 113.884 115.700 0.348 0.000 2.607 296 S HA 0.658 5.127 4.470 -0.002 0.000 0.273 296 S C 0.771 175.445 174.600 0.122 0.000 1.148 296 S CA -0.474 57.920 58.200 0.323 0.000 0.833 296 S CB 1.529 64.852 63.200 0.205 0.000 1.130 296 S HN -0.058 nan 8.310 nan 0.000 0.470 297 A N 1.017 123.900 122.820 0.106 0.000 1.908 297 A HA -0.081 4.238 4.320 -0.002 0.000 0.218 297 A C 1.866 179.439 177.584 -0.018 0.000 1.181 297 A CA 1.934 53.970 52.037 -0.000 0.000 0.627 297 A CB -1.214 17.859 19.000 0.122 0.000 0.818 297 A HN 0.932 nan 8.150 nan 0.000 0.445 298 E N -0.859 119.390 120.200 0.081 0.000 2.110 298 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 298 E C 2.085 178.786 176.600 0.169 0.000 0.988 298 E CA 1.172 57.656 56.400 0.139 0.000 0.804 298 E CB -0.124 29.698 29.700 0.204 0.000 0.745 298 E HN 0.807 nan 8.360 nan 0.000 0.458 299 E N 0.699 121.023 120.200 0.205 0.000 2.077 299 E HA -0.285 4.063 4.350 -0.002 0.000 0.193 299 E C 2.167 178.749 176.600 -0.031 0.000 0.989 299 E CA 1.293 57.809 56.400 0.194 0.000 0.800 299 E CB 0.091 29.950 29.700 0.264 0.000 0.746 299 E HN 0.045 nan 8.360 nan 0.000 0.452 300 Q N 1.199 120.933 119.800 -0.111 0.000 2.030 300 Q HA -0.205 4.133 4.340 -0.002 0.000 0.204 300 Q C 1.695 177.531 176.000 -0.274 0.000 0.986 300 Q CA 2.318 57.972 55.803 -0.250 0.000 0.843 300 Q CB -0.397 27.925 28.738 -0.694 0.000 0.904 300 Q HN 0.242 nan 8.270 nan 0.000 0.420 301 N N -0.155 118.411 118.700 -0.223 0.000 2.104 301 N HA -0.163 4.575 4.740 -0.002 0.000 0.190 301 N C 1.589 176.962 175.510 -0.228 0.000 1.024 301 N CA 1.491 54.432 53.050 -0.181 0.000 0.853 301 N CB -0.665 37.773 38.487 -0.082 0.000 1.008 301 N HN 0.449 nan 8.380 nan 0.000 0.424 302 F N 1.697 121.383 119.950 -0.440 0.000 2.051 302 F HA -0.120 4.406 4.527 -0.002 0.000 0.296 302 F C 2.097 177.523 175.800 -0.624 0.000 1.122 302 F CA 1.159 58.767 58.000 -0.653 0.000 1.201 302 F CB -0.305 37.924 39.000 -1.285 0.000 0.978 302 F HN -0.094 nan 8.300 nan 0.000 0.472 303 L N 0.194 120.760 121.223 -1.095 0.000 2.046 303 L HA -0.237 4.102 4.340 -0.002 0.000 0.208 303 L C 2.589 178.775 176.870 -1.140 0.000 1.077 303 L CA 1.636 55.733 54.840 -1.238 0.000 0.747 303 L CB -0.946 40.618 42.059 -0.826 0.000 0.896 303 L HN 0.276 nan 8.230 nan 0.000 0.432 304 Q N 0.473 119.825 119.800 -0.747 0.000 2.061 304 Q HA -0.208 4.130 4.340 -0.002 0.000 0.204 304 Q C 2.184 177.909 176.000 -0.458 0.000 0.984 304 Q CA 1.839 57.343 55.803 -0.497 0.000 0.846 304 Q CB -0.327 28.303 28.738 -0.180 0.000 0.902 304 Q HN 0.444 nan 8.270 nan 0.000 0.421 305 L N -0.150 120.812 121.223 -0.435 0.000 2.093 305 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 305 L C 2.590 179.205 176.870 -0.425 0.000 1.085 305 L CA 1.098 55.725 54.840 -0.355 0.000 0.755 305 L CB -0.451 41.441 42.059 -0.278 0.000 0.904 305 L HN 0.345 nan 8.230 nan 0.000 0.435 306 Q N -0.359 119.077 119.800 -0.608 0.000 2.061 306 Q HA -0.178 4.160 4.340 -0.002 0.000 0.204 306 Q C 2.407 178.097 176.000 -0.517 0.000 0.984 306 Q CA 1.960 57.407 55.803 -0.595 0.000 0.846 306 Q CB -0.285 27.954 28.738 -0.833 0.000 0.902 306 Q HN 0.488 nan 8.270 nan 0.000 0.421 307 S N 0.870 116.217 115.700 -0.588 0.000 2.356 307 S HA -0.118 4.350 4.470 -0.002 0.000 0.223 307 S C 2.245 176.624 174.600 -0.368 0.000 1.032 307 S CA 1.287 59.206 58.200 -0.469 0.000 1.005 307 S CB -0.231 62.671 63.200 -0.496 0.000 0.867 307 S HN 0.267 nan 8.310 nan 0.000 0.449 308 S N 1.539 117.043 115.700 -0.327 0.000 2.351 308 S HA -0.086 4.383 4.470 -0.002 0.000 0.220 308 S C 1.976 176.422 174.600 -0.257 0.000 1.035 308 S CA 1.084 59.125 58.200 -0.264 0.000 1.031 308 S CB -0.300 62.775 63.200 -0.208 0.000 0.928 308 S HN 0.424 nan 8.310 nan 0.000 0.433 309 R N 1.288 121.637 120.500 -0.252 0.000 2.139 309 R HA -0.102 4.237 4.340 -0.002 0.000 0.243 309 R C 2.475 178.630 176.300 -0.242 0.000 1.145 309 R CA 1.622 57.589 56.100 -0.222 0.000 0.976 309 R CB -0.535 29.637 30.300 -0.213 0.000 0.866 309 R HN 0.549 nan 8.270 nan 0.000 0.449 310 S N 0.520 116.040 115.700 -0.300 0.000 2.603 310 S HA -0.020 4.449 4.470 -0.002 0.000 0.220 310 S C 0.393 174.795 174.600 -0.330 0.000 0.967 310 S CA 0.028 58.028 58.200 -0.333 0.000 0.920 310 S CB -0.126 62.823 63.200 -0.417 0.000 0.773 310 S HN 0.307 nan 8.310 nan 0.000 0.529 311 N N 1.128 119.646 118.700 -0.303 0.000 2.721 311 N HA -0.162 4.576 4.740 -0.002 0.000 0.249 311 N C -0.628 174.684 175.510 -0.331 0.000 1.072 311 N CA 0.948 53.824 53.050 -0.290 0.000 0.710 311 N CB -1.240 37.129 38.487 -0.197 0.000 0.993 311 N HN 0.655 nan 8.380 nan 0.000 0.547 312 R N -0.492 119.766 120.500 -0.402 0.000 2.621 312 R HA 0.456 4.795 4.340 -0.002 0.000 0.292 312 R C -0.449 175.673 176.300 -0.297 0.000 0.969 312 R CA -0.631 55.288 56.100 -0.303 0.000 0.887 312 R CB 0.954 30.942 30.300 -0.520 0.000 1.180 312 R HN -0.087 nan 8.270 nan 0.000 0.450 313 F N 0.978 120.960 119.950 0.054 0.000 2.456 313 F HA 0.259 4.785 4.527 -0.002 0.000 0.358 313 F C 0.655 176.476 175.800 0.034 0.000 1.095 313 F CA 0.260 58.266 58.000 0.010 0.000 1.216 313 F CB 1.376 40.338 39.000 -0.063 0.000 1.125 313 F HN 0.257 nan 8.300 nan 0.000 0.549 314 T N 2.256 116.916 114.554 0.176 0.000 2.881 314 T HA 0.252 4.601 4.350 -0.002 0.000 0.290 314 T C -0.827 174.042 174.700 0.282 0.000 1.000 314 T CA -0.864 61.376 62.100 0.235 0.000 0.978 314 T CB 0.706 69.740 68.868 0.276 0.000 0.997 314 T HN 0.421 nan 8.240 nan 0.000 0.443 315 W N 3.947 125.457 121.300 0.351 0.000 2.170 315 W HA 0.534 5.192 4.660 -0.002 0.000 0.336 315 W C 0.624 177.291 176.519 0.246 0.000 1.283 315 W CA -1.023 56.501 57.345 0.298 0.000 1.224 315 W CB 0.625 30.324 29.460 0.399 0.000 1.132 315 W HN 0.518 nan 8.180 nan 0.000 0.571 316 M N 1.189 121.047 119.600 0.429 0.000 2.619 316 M HA 0.667 5.146 4.480 -0.002 0.000 0.297 316 M C 0.343 176.876 176.300 0.388 0.000 1.229 316 M CA -0.870 54.587 55.300 0.261 0.000 0.860 316 M CB 1.759 34.245 32.600 -0.191 0.000 1.741 316 M HN 0.501 nan 8.290 nan 0.000 0.462 317 G N 2.353 111.390 108.800 0.395 0.000 3.090 317 G HA2 0.421 4.379 3.960 -0.002 0.000 0.259 317 G HA3 0.421 4.379 3.960 -0.002 0.000 0.259 317 G C -1.084 174.116 174.900 0.499 0.000 0.797 317 G CA -0.033 45.314 45.100 0.412 0.000 2.032 317 G HN 0.536 nan 8.290 nan 0.000 0.614 318 L N 1.172 122.598 121.223 0.339 0.000 2.422 318 L HA 0.823 5.161 4.340 -0.002 0.000 0.264 318 L C -0.308 176.582 176.870 0.034 0.000 0.984 318 L CA -0.509 54.288 54.840 -0.071 0.000 0.819 318 L CB 2.402 44.030 42.059 -0.718 0.000 1.330 318 L HN 0.282 nan 8.230 nan 0.000 0.410 319 S N 1.308 117.010 115.700 0.004 0.000 2.611 319 S HA 0.583 5.052 4.470 -0.002 0.000 0.268 319 S C -1.164 173.010 174.600 -0.710 0.000 1.156 319 S CA -0.075 57.923 58.200 -0.336 0.000 0.817 319 S CB 1.606 64.288 63.200 -0.862 0.000 1.122 319 S HN 0.742 nan 8.310 nan 0.000 0.466 320 D N 0.489 120.113 120.400 -1.293 0.000 2.599 320 D HA 0.217 4.856 4.640 -0.002 0.000 0.249 320 D C 1.154 177.051 176.300 -0.671 0.000 1.313 320 D CA -0.411 52.858 54.000 -1.218 0.000 0.815 320 D CB -0.389 39.199 40.800 -2.019 0.000 1.077 320 D HN 0.432 nan 8.370 nan 0.000 0.492 321 L N 0.407 121.313 121.223 -0.528 0.000 1.990 321 L HA -0.183 4.156 4.340 -0.002 0.000 0.213 321 L C 2.416 179.157 176.870 -0.215 0.000 1.072 321 L CA 1.437 56.081 54.840 -0.327 0.000 0.755 321 L CB -0.471 41.427 42.059 -0.268 0.000 0.889 321 L HN 0.188 nan 8.230 nan 0.000 0.432 322 N N -0.377 118.214 118.700 -0.181 0.000 2.331 322 N HA -0.145 4.594 4.740 -0.002 0.000 0.180 322 N C 0.519 175.950 175.510 -0.131 0.000 1.019 322 N CA 0.737 53.717 53.050 -0.117 0.000 0.881 322 N CB 0.379 38.822 38.487 -0.073 0.000 0.972 322 N HN 0.202 nan 8.380 nan 0.000 0.435 323 Q N 1.060 120.746 119.800 -0.189 0.000 2.483 323 Q HA 0.182 4.521 4.340 -0.002 0.000 0.245 323 Q C -1.667 174.189 176.000 -0.240 0.000 0.902 323 Q CA -0.542 55.159 55.803 -0.170 0.000 0.767 323 Q CB 0.968 29.633 28.738 -0.123 0.000 1.341 323 Q HN -0.009 nan 8.270 nan 0.000 0.453 324 E N 2.172 122.245 120.200 -0.211 0.000 2.568 324 E HA 0.312 4.660 4.350 -0.002 0.000 0.262 324 E C 1.091 177.581 176.600 -0.185 0.000 0.961 324 E CA 2.254 58.519 56.400 -0.224 0.000 0.945 324 E CB 0.108 29.723 29.700 -0.140 0.000 0.924 324 E HN 0.860 nan 8.360 nan 0.000 0.467 325 G N 3.312 111.995 108.800 -0.195 0.000 2.284 325 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.247 325 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.247 325 G C 0.334 175.213 174.900 -0.035 0.000 1.012 325 G CA 0.445 45.515 45.100 -0.050 0.000 0.618 325 G HN 0.687 nan 8.290 nan 0.000 0.521 326 T N 1.044 115.475 114.554 -0.204 0.000 2.770 326 T HA 0.507 4.855 4.350 -0.002 0.000 0.297 326 T C -0.572 173.950 174.700 -0.297 0.000 0.997 326 T CA -0.309 61.723 62.100 -0.114 0.000 0.949 326 T CB 0.786 69.608 68.868 -0.077 0.000 0.941 326 T HN 0.316 nan 8.240 nan 0.000 0.457 327 W N 2.600 123.914 121.300 0.024 0.000 2.365 327 W HA 0.560 5.218 4.660 -0.003 0.000 0.316 327 W C 0.484 176.942 176.519 -0.102 0.000 1.164 327 W CA -0.600 56.729 57.345 -0.026 0.000 1.204 327 W CB 0.816 30.320 29.460 0.072 0.000 1.213 327 W HN 0.490 nan 8.180 nan 0.000 0.539 328 Q N 2.555 122.343 119.800 -0.018 0.000 2.359 328 Q HA 0.335 4.673 4.340 -0.002 0.000 0.274 328 Q C -1.329 174.633 176.000 -0.064 0.000 1.074 328 Q CA -0.826 54.956 55.803 -0.036 0.000 0.810 328 Q CB 1.539 30.290 28.738 0.022 0.000 1.342 328 Q HN 0.562 nan 8.270 nan 0.000 0.427 329 W N 2.204 123.605 121.300 0.168 0.000 2.184 329 W HA 0.163 4.823 4.660 -0.001 0.000 0.338 329 W C 1.667 178.273 176.519 0.146 0.000 1.257 329 W CA -0.477 56.966 57.345 0.163 0.000 1.243 329 W CB 0.811 30.353 29.460 0.136 0.000 1.122 329 W HN 0.549 nan 8.180 nan 0.000 0.585 330 V N -0.245 119.908 119.914 0.399 0.000 3.330 330 V HA -0.204 3.914 4.120 -0.002 0.000 0.273 330 V C 0.827 177.022 176.094 0.168 0.000 1.179 330 V CA 1.878 64.313 62.300 0.224 0.000 1.174 330 V CB -0.970 30.907 31.823 0.090 0.000 0.794 330 V HN 0.689 nan 8.190 nan 0.000 0.527 331 D N -0.757 119.771 120.400 0.214 0.000 2.463 331 D HA 0.340 4.978 4.640 -0.002 0.000 0.224 331 D C 1.501 177.886 176.300 0.141 0.000 1.174 331 D CA 0.271 54.356 54.000 0.142 0.000 0.829 331 D CB 0.326 41.195 40.800 0.114 0.000 0.993 331 D HN 0.640 nan 8.370 nan 0.000 0.497 332 G N 0.786 109.686 108.800 0.166 0.000 2.320 332 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.242 332 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.242 332 G C 0.531 175.532 174.900 0.169 0.000 1.033 332 G CA 0.372 45.555 45.100 0.139 0.000 0.620 332 G HN 0.917 nan 8.290 nan 0.000 0.517 333 S N 2.525 118.356 115.700 0.218 0.000 2.558 333 S HA 0.527 4.996 4.470 -0.002 0.000 0.288 333 S C -1.563 173.245 174.600 0.346 0.000 1.318 333 S CA -0.102 58.246 58.200 0.247 0.000 1.056 333 S CB 1.834 65.166 63.200 0.220 0.000 0.853 333 S HN 0.625 nan 8.310 nan 0.000 0.505 334 P HA 0.277 nan 4.420 nan 0.000 0.278 334 P C -0.745 176.732 177.300 0.295 0.000 1.258 334 P CA -0.907 62.325 63.100 0.219 0.000 0.811 334 P CB 0.653 32.438 31.700 0.142 0.000 1.063 335 L N 2.732 124.085 121.223 0.218 0.000 2.363 335 L HA 0.175 4.514 4.340 -0.002 0.000 0.286 335 L C 0.001 176.996 176.870 0.210 0.000 1.106 335 L CA -0.175 54.827 54.840 0.269 0.000 0.859 335 L CB -1.224 40.984 42.059 0.248 0.000 1.223 335 L HN 0.166 nan 8.230 nan 0.000 0.446 336 L N 7.040 128.323 121.223 0.100 0.000 2.485 336 L HA 0.109 4.447 4.340 -0.002 0.000 0.275 336 L C -1.144 175.780 176.870 0.090 0.000 1.207 336 L CA -1.279 53.566 54.840 0.008 0.000 0.855 336 L CB -0.305 41.640 42.059 -0.190 0.000 1.114 336 L HN 0.466 nan 8.230 nan 0.000 0.485 337 P HA -0.167 nan 4.420 nan 0.000 0.219 337 P C 1.521 178.895 177.300 0.123 0.000 1.146 337 P CA 1.301 64.472 63.100 0.118 0.000 0.808 337 P CB 0.172 31.923 31.700 0.084 0.000 0.779 338 S N -2.136 113.652 115.700 0.146 0.000 2.474 338 S HA -0.058 4.411 4.470 -0.002 0.000 0.235 338 S C 1.571 176.362 174.600 0.318 0.000 0.997 338 S CA 0.748 59.068 58.200 0.199 0.000 0.949 338 S CB -1.506 61.847 63.200 0.256 0.000 0.766 338 S HN 0.203 nan 8.310 nan 0.000 0.517 339 F N 1.356 121.320 119.950 0.023 0.000 2.727 339 F HA 0.330 4.856 4.527 -0.003 0.000 0.302 339 F C 2.115 177.757 175.800 -0.264 0.000 1.097 339 F CA -0.495 57.505 58.000 0.001 0.000 1.330 339 F CB 0.143 39.401 39.000 0.431 0.000 1.084 339 F HN 0.140 nan 8.300 nan 0.000 0.578 340 K N 0.896 121.323 120.400 0.046 0.000 2.283 340 K HA -0.197 4.122 4.320 -0.002 0.000 0.202 340 K C 1.987 178.540 176.600 -0.078 0.000 1.048 340 K CA 1.227 57.566 56.287 0.087 0.000 0.948 340 K CB -0.193 32.419 32.500 0.187 0.000 0.742 340 K HN 0.467 nan 8.250 nan 0.000 0.458 341 Q N -0.208 119.390 119.800 -0.337 0.000 2.291 341 Q HA -0.161 4.178 4.340 -0.002 0.000 0.205 341 Q C 1.111 176.825 176.000 -0.476 0.000 0.970 341 Q CA 1.344 56.913 55.803 -0.389 0.000 0.876 341 Q CB -0.406 28.031 28.738 -0.501 0.000 0.935 341 Q HN 0.482 nan 8.270 nan 0.000 0.455 342 Y N -0.451 119.509 120.300 -0.566 0.000 2.509 342 Y HA -0.031 4.517 4.550 -0.002 0.000 0.293 342 Y C 0.365 175.768 175.900 -0.828 0.000 1.133 342 Y CA -0.669 56.840 58.100 -0.986 0.000 1.283 342 Y CB 0.048 37.342 38.460 -1.943 0.000 1.001 342 Y HN 0.114 nan 8.280 nan 0.000 0.555 343 W N 2.144 123.253 121.300 -0.319 0.000 2.190 343 W HA 0.052 4.711 4.660 -0.002 0.000 0.330 343 W C 0.437 176.920 176.519 -0.059 0.000 1.299 343 W CA -0.752 56.537 57.345 -0.092 0.000 1.215 343 W CB 0.230 29.651 29.460 -0.066 0.000 1.147 343 W HN -0.084 nan 8.180 nan 0.000 0.563 344 N N 2.095 120.972 118.700 0.294 0.000 2.297 344 N HA 0.031 4.770 4.740 -0.002 0.000 0.232 344 N C 0.260 175.844 175.510 0.122 0.000 1.311 344 N CA -0.279 52.871 53.050 0.166 0.000 0.897 344 N CB 0.234 38.821 38.487 0.167 0.000 1.137 344 N HN 0.332 nan 8.380 nan 0.000 0.449 345 R N 0.060 120.603 120.500 0.071 0.000 2.585 345 R HA 0.061 4.399 4.340 -0.002 0.000 0.275 345 R C 0.967 177.283 176.300 0.027 0.000 1.018 345 R CA 1.151 57.274 56.100 0.039 0.000 1.072 345 R CB -0.242 30.074 30.300 0.026 0.000 0.953 345 R HN 0.826 nan 8.270 nan 0.000 0.419 346 G N 2.626 111.425 108.800 -0.000 0.000 2.245 346 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.264 346 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.264 346 G C -0.140 174.721 174.900 -0.065 0.000 0.985 346 G CA 0.444 45.529 45.100 -0.025 0.000 0.625 346 G HN 0.607 nan 8.290 nan 0.000 0.536 347 E N 1.317 121.478 120.200 -0.065 0.000 2.250 347 E HA 0.472 4.821 4.350 -0.002 0.000 0.269 347 E C -2.446 173.834 176.600 -0.534 0.000 1.018 347 E CA -1.915 54.373 56.400 -0.187 0.000 0.873 347 E CB 1.448 31.149 29.700 0.002 0.000 1.134 347 E HN 0.266 nan 8.360 nan 0.000 0.403 348 P HA 0.121 nan 4.420 nan 0.000 0.287 348 P C -0.081 177.040 177.300 -0.299 0.000 1.294 348 P CA -0.321 62.342 63.100 -0.729 0.000 0.776 348 P CB 0.536 31.534 31.700 -1.169 0.000 0.889 349 N N 2.860 121.468 118.700 -0.154 0.000 2.373 349 N HA -0.106 4.633 4.740 -0.002 0.000 0.181 349 N C 0.758 176.246 175.510 -0.037 0.000 1.082 349 N CA 0.040 53.043 53.050 -0.079 0.000 0.885 349 N CB -0.945 37.511 38.487 -0.051 0.000 0.977 349 N HN 0.283 nan 8.380 nan 0.000 0.462 350 N N -0.754 117.940 118.700 -0.010 0.000 2.732 350 N HA -0.189 4.549 4.740 -0.002 0.000 0.250 350 N C -0.839 174.675 175.510 0.005 0.000 1.097 350 N CA 0.875 53.934 53.050 0.015 0.000 0.812 350 N CB -1.811 36.678 38.487 0.004 0.000 1.148 350 N HN 0.379 nan 8.380 nan 0.000 0.572 351 V N -2.087 117.828 119.914 0.001 0.000 2.539 351 V HA 0.383 4.502 4.120 -0.002 0.000 0.300 351 V C 1.804 177.900 176.094 0.004 0.000 1.019 351 V CA 0.243 62.543 62.300 -0.001 0.000 1.160 351 V CB 0.428 32.249 31.823 -0.003 0.000 0.901 351 V HN 0.786 nan 8.190 nan 0.000 0.481 352 G N 1.960 110.760 108.800 -0.000 0.000 2.179 352 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.257 352 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.257 352 G C 0.109 175.012 174.900 0.004 0.000 1.010 352 G CA 0.652 45.753 45.100 0.002 0.000 0.736 352 G HN 2.036 nan 8.290 nan 0.000 0.513 353 E N -0.730 119.470 120.200 0.000 0.000 6.165 353 E HA -0.128 4.221 4.350 -0.002 0.000 0.190 353 E C -0.150 176.455 176.600 0.009 0.000 1.399 353 E CA 1.480 57.876 56.400 -0.006 0.000 1.382 353 E CB -1.093 28.597 29.700 -0.016 0.000 0.979 353 E HN 0.792 nan 8.360 nan 0.000 0.311 354 E N 3.160 123.375 120.200 0.024 0.000 2.182 354 E HA 0.297 4.646 4.350 -0.002 0.000 0.258 354 E C -0.478 176.166 176.600 0.073 0.000 0.879 354 E CA -0.672 55.769 56.400 0.069 0.000 0.754 354 E CB 1.126 30.893 29.700 0.111 0.000 1.162 354 E HN 0.278 nan 8.360 nan 0.000 0.419 355 D N 1.426 121.808 120.400 -0.030 0.000 2.469 355 D HA 0.119 4.758 4.640 -0.002 0.000 0.215 355 D C -0.371 175.755 176.300 -0.290 0.000 1.154 355 D CA 0.112 53.982 54.000 -0.216 0.000 0.832 355 D CB 0.451 41.055 40.800 -0.326 0.000 1.008 355 D HN 0.233 nan 8.370 nan 0.000 0.506 356 c N 1.378 119.904 118.600 -0.123 0.000 2.455 356 c HA 0.816 5.384 4.570 -0.002 0.000 0.320 356 c C 0.485 174.700 174.090 0.209 0.000 1.226 356 c CA -0.984 55.131 56.329 -0.357 0.000 1.569 356 c CB 1.137 43.020 42.510 -1.045 0.000 2.200 356 c HN 0.300 nan 8.230 nan 0.000 0.491 357 A N 2.930 125.844 122.820 0.156 0.000 2.327 357 A HA 0.743 5.062 4.320 -0.002 0.000 0.283 357 A C -0.231 177.437 177.584 0.138 0.000 1.127 357 A CA -0.274 51.797 52.037 0.057 0.000 0.810 357 A CB 0.440 19.206 19.000 -0.390 0.000 1.066 357 A HN 0.941 nan 8.150 nan 0.000 0.492 358 E N 0.664 120.854 120.200 -0.016 0.000 2.408 358 E HA 0.618 4.967 4.350 -0.002 0.000 0.275 358 E C -1.633 174.845 176.600 -0.202 0.000 0.935 358 E CA -0.762 55.598 56.400 -0.068 0.000 0.775 358 E CB 1.043 30.736 29.700 -0.012 0.000 1.277 358 E HN 0.377 nan 8.360 nan 0.000 0.455 359 F N 1.284 121.256 119.950 0.036 0.000 2.445 359 F HA 0.324 4.850 4.527 -0.002 0.000 0.359 359 F C 0.511 176.344 175.800 0.054 0.000 1.101 359 F CA -0.146 57.880 58.000 0.042 0.000 1.177 359 F CB 1.623 40.598 39.000 -0.041 0.000 1.110 359 F HN 0.347 nan 8.300 nan 0.000 0.522 360 S N 3.334 119.199 115.700 0.275 0.000 2.745 360 S HA 0.568 5.037 4.470 -0.002 0.000 0.283 360 S C 0.430 175.101 174.600 0.119 0.000 1.170 360 S CA 0.083 58.410 58.200 0.211 0.000 1.119 360 S CB 0.183 63.589 63.200 0.343 0.000 1.035 360 S HN 1.141 nan 8.310 nan 0.000 0.483 361 G N 5.203 113.984 108.800 -0.030 0.000 2.646 361 G HA2 -0.419 3.540 3.960 -0.002 0.000 0.324 361 G HA3 -0.419 3.540 3.960 -0.002 0.000 0.324 361 G C 0.929 175.828 174.900 -0.002 0.000 1.195 361 G CA 0.875 45.953 45.100 -0.036 0.000 0.976 361 G HN 0.679 nan 8.290 nan 0.000 0.546 362 N N 1.421 120.137 118.700 0.027 0.000 2.416 362 N HA 0.283 5.022 4.740 -0.002 0.000 0.177 362 N C 1.186 176.728 175.510 0.053 0.000 1.036 362 N CA 1.271 54.333 53.050 0.019 0.000 0.901 362 N CB -0.041 38.454 38.487 0.013 0.000 0.976 362 N HN 0.854 nan 8.380 nan 0.000 0.444 363 G N -0.680 108.190 108.800 0.117 0.000 3.003 363 G HA2 0.337 4.296 3.960 -0.002 0.000 0.243 363 G HA3 0.337 4.296 3.960 -0.002 0.000 0.243 363 G C -1.813 173.311 174.900 0.373 0.000 1.176 363 G CA -0.598 44.586 45.100 0.140 0.000 0.812 363 G HN 0.084 nan 8.290 nan 0.000 0.584 364 W N 0.374 121.700 121.300 0.044 0.000 2.516 364 W HA 0.743 5.401 4.660 -0.003 0.000 0.343 364 W C -0.212 176.434 176.519 0.213 0.000 1.094 364 W CA -1.289 56.040 57.345 -0.026 0.000 1.250 364 W CB 1.263 30.458 29.460 -0.440 0.000 1.308 364 W HN 0.509 nan 8.180 nan 0.000 0.588 365 N N 1.479 120.428 118.700 0.415 0.000 2.264 365 N HA 0.194 4.932 4.740 -0.002 0.000 0.288 365 N C -1.675 174.027 175.510 0.321 0.000 1.094 365 N CA -0.492 52.778 53.050 0.367 0.000 0.817 365 N CB 1.477 40.106 38.487 0.237 0.000 1.604 365 N HN 0.329 nan 8.380 nan 0.000 0.473 366 D N 1.097 121.651 120.400 0.256 0.000 2.225 366 D HA 0.339 4.978 4.640 -0.002 0.000 0.248 366 D C -0.836 175.582 176.300 0.197 0.000 1.096 366 D CA 0.028 54.174 54.000 0.244 0.000 0.863 366 D CB 1.463 42.386 40.800 0.204 0.000 1.156 366 D HN 0.382 nan 8.370 nan 0.000 0.450 367 D N 0.659 121.211 120.400 0.254 0.000 2.614 367 D HA 0.289 4.928 4.640 -0.002 0.000 0.264 367 D C -0.866 175.587 176.300 0.255 0.000 1.092 367 D CA -0.680 53.441 54.000 0.203 0.000 1.071 367 D CB 1.621 42.500 40.800 0.131 0.000 1.443 367 D HN 0.070 nan 8.370 nan 0.000 0.528 368 K N 0.354 120.876 120.400 0.205 0.000 2.383 368 K HA 0.166 4.484 4.320 -0.002 0.000 0.286 368 K C 0.993 177.766 176.600 0.288 0.000 1.051 368 K CA -0.075 56.316 56.287 0.174 0.000 0.974 368 K CB 0.233 32.802 32.500 0.115 0.000 0.968 368 K HN 0.318 nan 8.250 nan 0.000 0.475 369 c N 1.959 120.629 118.600 0.115 0.000 2.409 369 c HA -0.155 4.414 4.570 -0.002 0.000 0.284 369 c C 1.807 176.009 174.090 0.187 0.000 1.354 369 c CA 1.166 57.493 56.329 -0.004 0.000 1.787 369 c CB -1.647 40.782 42.510 -0.136 0.000 1.900 369 c HN 0.995 nan 8.230 nan 0.000 0.520 370 N N 0.636 119.459 118.700 0.205 0.000 2.457 370 N HA -0.002 4.736 4.740 -0.002 0.000 0.180 370 N C 0.276 175.940 175.510 0.257 0.000 1.050 370 N CA 0.377 53.547 53.050 0.199 0.000 0.906 370 N CB -0.420 38.141 38.487 0.123 0.000 0.968 370 N HN 0.438 nan 8.380 nan 0.000 0.445 371 L N 1.005 122.433 121.223 0.342 0.000 2.485 371 L HA 0.194 4.533 4.340 -0.002 0.000 0.275 371 L C 0.398 177.493 176.870 0.375 0.000 1.207 371 L CA -0.761 54.253 54.840 0.290 0.000 0.855 371 L CB 0.395 42.575 42.059 0.202 0.000 1.114 371 L HN 0.212 nan 8.230 nan 0.000 0.485 372 A N 5.397 128.335 122.820 0.197 0.000 2.354 372 A HA 0.549 4.868 4.320 -0.002 0.000 0.281 372 A C -0.225 177.378 177.584 0.033 0.000 1.174 372 A CA -0.318 51.823 52.037 0.174 0.000 0.828 372 A CB 0.199 19.248 19.000 0.081 0.000 1.099 372 A HN 0.777 nan 8.150 nan 0.000 0.516 373 K N 1.388 121.816 120.400 0.045 0.000 2.522 373 K HA 0.503 4.822 4.320 -0.002 0.000 0.275 373 K C -1.296 175.291 176.600 -0.021 0.000 1.006 373 K CA -0.706 55.465 56.287 -0.193 0.000 0.890 373 K CB 1.318 33.428 32.500 -0.651 0.000 1.475 373 K HN 0.507 nan 8.250 nan 0.000 0.441 374 F N 0.755 120.753 119.950 0.080 0.000 2.440 374 F HA 0.323 4.849 4.527 -0.002 0.000 0.323 374 F C 0.344 176.288 175.800 0.240 0.000 1.192 374 F CA 0.422 58.441 58.000 0.032 0.000 1.252 374 F CB 0.454 39.361 39.000 -0.156 0.000 1.214 374 F HN 0.566 nan 8.300 nan 0.000 0.578 375 W N 0.438 121.916 121.300 0.296 0.000 3.075 375 W HA 0.786 5.444 4.660 -0.003 0.000 0.334 375 W C -2.489 174.144 176.519 0.189 0.000 1.243 375 W CA -1.424 56.098 57.345 0.295 0.000 1.170 375 W CB 0.545 30.201 29.460 0.328 0.000 1.452 375 W HN 0.257 nan 8.180 nan 0.000 0.572 376 I N 2.833 123.648 120.570 0.409 0.000 2.436 376 I HA 0.389 4.558 4.170 -0.002 0.000 0.289 376 I C -0.576 175.792 176.117 0.419 0.000 1.010 376 I CA -0.692 60.756 61.300 0.247 0.000 1.098 376 I CB 1.390 39.498 38.000 0.180 0.000 1.266 376 I HN 0.459 nan 8.210 nan 0.000 0.434 377 c N 5.166 123.994 118.600 0.381 0.000 2.364 377 c HA 0.585 5.154 4.570 -0.002 0.000 0.356 377 c C 0.244 174.530 174.090 0.327 0.000 1.201 377 c CA -0.502 56.058 56.329 0.384 0.000 2.227 377 c CB 1.215 43.981 42.510 0.427 0.000 2.387 377 c HN 0.737 nan 8.230 nan 0.000 0.546 378 K N 2.061 122.614 120.400 0.254 0.000 2.477 378 K HA 0.727 5.046 4.320 -0.002 0.000 0.255 378 K C -1.475 175.168 176.600 0.073 0.000 0.952 378 K CA -0.439 55.867 56.287 0.032 0.000 0.826 378 K CB 1.618 34.052 32.500 -0.110 0.000 1.331 378 K HN 0.945 nan 8.250 nan 0.000 0.437 379 K N -0.122 120.261 120.400 -0.028 0.000 2.660 379 K HA 0.186 4.504 4.320 -0.002 0.000 0.285 379 K C -1.216 175.352 176.600 -0.053 0.000 0.997 379 K CA -0.896 55.381 56.287 -0.016 0.000 0.861 379 K CB 0.937 33.441 32.500 0.006 0.000 1.469 379 K HN 0.642 nan 8.250 nan 0.000 0.395 380 S N 0.763 116.445 115.700 -0.030 0.000 2.584 380 S HA 0.503 4.972 4.470 -0.002 0.000 0.270 380 S C 0.617 175.231 174.600 0.024 0.000 1.346 380 S CA -0.290 57.908 58.200 -0.004 0.000 1.018 380 S CB 0.850 64.054 63.200 0.006 0.000 0.899 380 S HN 0.852 nan 8.310 nan 0.000 0.542 381 A N 1.757 124.634 122.820 0.096 0.000 2.386 381 A HA 0.627 4.945 4.320 -0.002 0.000 0.246 381 A C 0.962 178.580 177.584 0.057 0.000 1.089 381 A CA -0.195 51.928 52.037 0.144 0.000 0.790 381 A CB -0.782 18.414 19.000 0.327 0.000 1.042 381 A HN 1.698 nan 8.150 nan 0.000 0.497 382 A N 0.565 123.402 122.820 0.028 0.000 2.521 382 A HA 0.353 4.672 4.320 -0.002 0.000 0.237 382 A C 1.756 179.340 177.584 0.001 0.000 1.087 382 A CA 0.523 52.559 52.037 -0.002 0.000 0.777 382 A CB -0.463 18.533 19.000 -0.007 0.000 1.035 382 A HN 2.019 nan 8.150 nan 0.000 0.510 383 S N -0.095 115.601 115.700 -0.007 0.000 2.387 383 S HA -0.206 4.263 4.470 -0.002 0.000 0.230 383 S C 1.246 175.840 174.600 -0.010 0.000 1.035 383 S CA 1.205 59.401 58.200 -0.006 0.000 1.014 383 S CB -1.946 61.249 63.200 -0.009 0.000 0.836 383 S HN 1.491 nan 8.310 nan 0.000 0.466 384 c N 0.000 118.590 118.600 -0.017 0.000 2.653 384 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 384 c CA 0.000 56.311 56.329 -0.030 0.000 1.963 384 c CB 0.000 42.491 42.510 -0.031 0.000 2.134 384 c HN 0.000 nan 8.230 nan 0.000 0.568