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 1i8k_1_B DATA FIRST_RESID 301 DATA SEQUENCE QVKLQQSGGG LVKPGASLKL ScVTSGFTFR KFGMSWVRQT SDKCLEWVAS DATA SEQUENCE ISTGGYNTYY SDNVKGRFTI SRENAKNTLY LQMSSLKSED TALYYcTRGY DATA SEQUENCE SSTSYAMDYW GQGTTVTVS 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 301 Q HA 0.000 nan 4.340 nan 0.000 0.214 301 Q C 0.000 175.945 176.000 -0.092 0.000 1.003 301 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 301 Q CB 0.000 28.723 28.738 -0.026 0.000 1.108 302 V N 2.963 122.724 119.914 -0.255 0.000 2.617 302 V HA 0.307 4.427 4.120 -0.000 0.000 0.304 302 V C 0.009 175.990 176.094 -0.188 0.000 1.040 302 V CA 0.863 62.950 62.300 -0.355 0.000 1.149 302 V CB 0.779 31.876 31.823 -1.210 0.000 0.914 302 V HN 0.304 nan 8.190 nan 0.000 0.487 303 K N 5.427 125.811 120.400 -0.027 0.000 2.482 303 K HA 0.582 4.902 4.320 -0.000 0.000 0.251 303 K C -1.478 175.154 176.600 0.053 0.000 0.936 303 K CA -0.434 55.864 56.287 0.018 0.000 0.791 303 K CB 1.406 33.908 32.500 0.003 0.000 1.213 303 K HN 0.545 nan 8.250 nan 0.000 0.428 304 L N 4.125 125.393 121.223 0.074 0.000 2.318 304 L HA 0.451 4.791 4.340 -0.000 0.000 0.277 304 L C -0.676 176.226 176.870 0.053 0.000 1.008 304 L CA -1.085 53.791 54.840 0.059 0.000 0.846 304 L CB 1.598 43.706 42.059 0.080 0.000 1.220 304 L HN 0.612 nan 8.230 nan 0.000 0.423 305 Q N 3.557 123.365 119.800 0.014 0.000 2.340 305 Q HA 0.331 4.671 4.340 -0.000 0.000 0.259 305 Q C -0.960 175.064 176.000 0.040 0.000 0.964 305 Q CA -0.107 55.713 55.803 0.028 0.000 0.900 305 Q CB 1.319 30.056 28.738 -0.000 0.000 1.228 305 Q HN 0.498 nan 8.270 nan 0.000 0.449 306 Q N 1.701 121.551 119.800 0.084 0.000 2.226 306 Q HA 0.779 5.118 4.340 -0.000 0.000 0.256 306 Q C -0.846 175.213 176.000 0.098 0.000 0.962 306 Q CA -0.635 55.243 55.803 0.126 0.000 0.887 306 Q CB 1.930 30.782 28.738 0.189 0.000 1.282 306 Q HN 0.868 nan 8.270 nan 0.000 0.449 307 S N -0.845 114.918 115.700 0.105 0.000 2.611 307 S HA 0.891 5.361 4.470 -0.000 0.000 0.268 307 S C -0.214 174.419 174.600 0.054 0.000 1.156 307 S CA -0.236 58.004 58.200 0.067 0.000 0.817 307 S CB 1.655 64.883 63.200 0.048 0.000 1.122 307 S HN 1.127 nan 8.310 nan 0.000 0.466 308 G N -0.371 108.440 108.800 0.018 0.000 2.428 308 G HA2 0.495 4.455 3.960 -0.000 0.000 0.202 308 G HA3 0.495 4.455 3.960 -0.000 0.000 0.202 308 G C 0.717 175.589 174.900 -0.047 0.000 1.247 308 G CA 0.471 45.559 45.100 -0.021 0.000 1.020 308 G HN 2.878 nan 8.290 nan 0.000 0.529 309 G N -1.943 106.797 108.800 -0.100 0.000 2.782 309 G HA2 0.487 4.447 3.960 -0.000 0.000 0.228 309 G HA3 0.487 4.447 3.960 -0.000 0.000 0.228 309 G C 1.090 175.945 174.900 -0.076 0.000 1.372 309 G CA 0.921 45.953 45.100 -0.114 0.000 0.862 309 G HN 3.241 nan 8.290 nan 0.000 0.547 310 G N -2.308 106.454 108.800 -0.063 0.000 2.302 310 G HA2 0.555 4.515 3.960 -0.000 0.000 0.276 310 G HA3 0.555 4.515 3.960 -0.000 0.000 0.276 310 G C -1.262 173.615 174.900 -0.038 0.000 1.316 310 G CA 0.185 45.261 45.100 -0.041 0.000 0.988 310 G HN 2.252 nan 8.290 nan 0.000 0.479 311 L N 0.894 122.099 121.223 -0.029 0.000 2.296 311 L HA 0.850 5.189 4.340 -0.000 0.000 0.286 311 L C 0.309 177.162 176.870 -0.029 0.000 1.023 311 L CA -0.659 54.168 54.840 -0.021 0.000 0.812 311 L CB 1.354 43.407 42.059 -0.011 0.000 1.223 311 L HN 1.596 nan 8.230 nan 0.000 0.421 312 V N 1.645 121.541 119.914 -0.029 0.000 3.130 312 V HA 0.700 4.820 4.120 -0.000 0.000 0.310 312 V C -0.572 175.510 176.094 -0.020 0.000 1.158 312 V CA -1.098 61.182 62.300 -0.032 0.000 1.029 312 V CB 1.820 33.613 31.823 -0.051 0.000 1.057 312 V HN 0.649 nan 8.190 nan 0.000 0.436 313 K N 1.016 121.405 120.400 -0.018 0.000 2.126 313 K HA 0.502 4.822 4.320 -0.000 0.000 0.257 313 K C -2.673 173.923 176.600 -0.008 0.000 1.007 313 K CA -1.898 54.383 56.287 -0.011 0.000 0.928 313 K CB 0.613 33.106 32.500 -0.011 0.000 1.013 313 K HN 0.515 nan 8.250 nan 0.000 0.473 314 P HA -0.068 nan 4.420 nan 0.000 0.265 314 P C 0.690 177.989 177.300 -0.001 0.000 1.187 314 P CA 1.058 64.161 63.100 0.004 0.000 0.766 314 P CB 0.286 31.990 31.700 0.007 0.000 0.820 315 G N 0.954 109.756 108.800 0.002 0.000 2.217 315 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.246 315 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.246 315 G C 0.497 175.389 174.900 -0.014 0.000 0.990 315 G CA 0.068 45.166 45.100 -0.003 0.000 0.627 315 G HN 0.851 nan 8.290 nan 0.000 0.522 316 A N -0.178 122.628 122.820 -0.022 0.000 2.280 316 A HA 0.835 5.155 4.320 -0.000 0.000 0.268 316 A C 0.677 178.223 177.584 -0.062 0.000 1.111 316 A CA 0.998 53.010 52.037 -0.041 0.000 0.814 316 A CB 0.696 19.669 19.000 -0.045 0.000 1.093 316 A HN 1.089 nan 8.150 nan 0.000 0.498 317 S N -1.336 114.312 115.700 -0.085 0.000 2.600 317 S HA 0.771 5.241 4.470 -0.000 0.000 0.300 317 S C -1.345 173.161 174.600 -0.157 0.000 1.087 317 S CA -0.377 57.747 58.200 -0.127 0.000 0.965 317 S CB 1.401 64.535 63.200 -0.110 0.000 1.089 317 S HN 0.622 nan 8.310 nan 0.000 0.496 318 L N 2.007 123.095 121.223 -0.224 0.000 2.565 318 L HA 0.492 4.832 4.340 -0.000 0.000 0.261 318 L C -1.122 175.577 176.870 -0.285 0.000 0.932 318 L CA -0.231 54.465 54.840 -0.240 0.000 0.878 318 L CB 1.927 43.818 42.059 -0.280 0.000 1.333 318 L HN 0.648 nan 8.230 nan 0.000 0.409 319 K N 3.787 124.058 120.400 -0.215 0.000 2.307 319 K HA 0.639 4.959 4.320 -0.000 0.000 0.263 319 K C -1.421 175.083 176.600 -0.160 0.000 0.973 319 K CA -0.713 55.455 56.287 -0.199 0.000 0.846 319 K CB 1.136 33.558 32.500 -0.130 0.000 1.100 319 K HN 0.446 nan 8.250 nan 0.000 0.438 320 L N 2.457 123.533 121.223 -0.245 0.000 2.312 320 L HA 0.352 4.692 4.340 -0.000 0.000 0.281 320 L C -0.181 176.738 176.870 0.083 0.000 1.070 320 L CA 0.203 54.929 54.840 -0.190 0.000 0.805 320 L CB 1.705 43.430 42.059 -0.557 0.000 1.174 320 L HN 0.568 nan 8.230 nan 0.000 0.434 321 S N 1.150 116.964 115.700 0.189 0.000 2.537 321 S HA 0.576 5.046 4.470 -0.000 0.000 0.301 321 S C -1.019 173.706 174.600 0.208 0.000 1.092 321 S CA -0.551 57.760 58.200 0.184 0.000 1.048 321 S CB 1.549 64.821 63.200 0.120 0.000 1.053 321 S HN 0.706 nan 8.310 nan 0.000 0.501 322 c N 4.089 122.717 118.600 0.048 0.000 2.478 322 c HA 0.652 5.221 4.570 -0.000 0.000 0.334 322 c C -0.772 173.206 174.090 -0.186 0.000 1.106 322 c CA -0.323 55.989 56.329 -0.029 0.000 1.363 322 c CB -0.958 41.480 42.510 -0.121 0.000 1.941 322 c HN 0.655 nan 8.230 nan 0.000 0.436 323 V N 6.334 126.150 119.914 -0.164 0.000 2.439 323 V HA 0.606 4.726 4.120 -0.000 0.000 0.282 323 V C 0.869 176.817 176.094 -0.244 0.000 1.039 323 V CA 0.089 62.240 62.300 -0.248 0.000 0.913 323 V CB 1.965 33.689 31.823 -0.165 0.000 0.983 323 V HN 0.945 nan 8.190 nan 0.000 0.460 324 T N 1.643 115.959 114.554 -0.398 0.000 2.945 324 T HA 0.844 5.194 4.350 -0.000 0.000 0.286 324 T C -0.250 174.240 174.700 -0.351 0.000 1.025 324 T CA -0.470 61.441 62.100 -0.315 0.000 1.039 324 T CB 1.836 70.478 68.868 -0.378 0.000 1.068 324 T HN 0.863 nan 8.240 nan 0.000 0.497 325 S N -0.632 114.925 115.700 -0.238 0.000 2.596 325 S HA 0.757 5.227 4.470 -0.000 0.000 0.270 325 S C 0.688 175.216 174.600 -0.119 0.000 1.155 325 S CA -0.365 57.701 58.200 -0.224 0.000 0.827 325 S CB 1.079 64.203 63.200 -0.127 0.000 1.130 325 S HN 2.301 nan 8.310 nan 0.000 0.467 326 G N 0.001 108.743 108.800 -0.097 0.000 2.175 326 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.244 326 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.244 326 G C -0.243 174.740 174.900 0.139 0.000 0.982 326 G CA 0.468 45.579 45.100 0.018 0.000 0.641 326 G HN 1.954 nan 8.290 nan 0.000 0.527 327 F N -2.281 117.624 119.950 -0.075 0.000 2.773 327 F HA 0.714 5.242 4.527 0.000 0.000 0.314 327 F C -0.189 175.666 175.800 0.090 0.000 1.160 327 F CA -1.023 56.960 58.000 -0.028 0.000 0.920 327 F CB 0.414 39.291 39.000 -0.206 0.000 1.323 327 F HN 0.013 nan 8.300 nan 0.000 0.457 328 T N 3.168 117.901 114.554 0.298 0.000 2.743 328 T HA 0.085 4.435 4.350 -0.000 0.000 0.290 328 T C 0.625 175.551 174.700 0.376 0.000 0.908 328 T CA 0.052 62.287 62.100 0.225 0.000 1.092 328 T CB -0.176 68.832 68.868 0.234 0.000 0.882 328 T HN 0.579 nan 8.240 nan 0.000 0.531 329 F N 4.776 124.667 119.950 -0.098 0.000 2.095 329 F HA -0.137 4.390 4.527 0.000 0.000 0.298 329 F C 2.357 178.304 175.800 0.246 0.000 1.104 329 F CA 1.235 59.215 58.000 -0.034 0.000 1.232 329 F CB -0.105 38.751 39.000 -0.239 0.000 0.987 329 F HN 0.551 nan 8.300 nan 0.000 0.475 330 R N 0.088 120.624 120.500 0.061 0.000 2.341 330 R HA -0.065 4.274 4.340 -0.000 0.000 0.213 330 R C 1.375 177.660 176.300 -0.026 0.000 1.082 330 R CA 1.009 57.076 56.100 -0.054 0.000 1.017 330 R CB -0.589 29.723 30.300 0.021 0.000 0.860 330 R HN 0.159 nan 8.270 nan 0.000 0.473 331 K N 0.369 120.801 120.400 0.054 0.000 2.404 331 K HA 0.150 4.470 4.320 -0.000 0.000 0.194 331 K C -0.671 175.649 176.600 -0.466 0.000 1.023 331 K CA 0.246 56.419 56.287 -0.190 0.000 1.094 331 K CB 0.300 32.651 32.500 -0.249 0.000 0.841 331 K HN 0.097 nan 8.250 nan 0.000 0.523 332 F N -0.189 119.756 119.950 -0.009 0.000 2.551 332 F HA 0.409 4.935 4.527 -0.001 0.000 0.316 332 F C 1.024 176.791 175.800 -0.055 0.000 1.089 332 F CA -1.158 56.829 58.000 -0.022 0.000 0.915 332 F CB 1.458 40.486 39.000 0.046 0.000 1.186 332 F HN -0.161 nan 8.300 nan 0.000 0.456 333 G N 2.542 111.430 108.800 0.147 0.000 2.572 333 G HA2 0.600 4.560 3.960 -0.000 0.000 0.261 333 G HA3 0.600 4.560 3.960 -0.000 0.000 0.261 333 G C -0.701 174.379 174.900 0.300 0.000 1.197 333 G CA -0.543 44.705 45.100 0.245 0.000 0.870 333 G HN 0.391 nan 8.290 nan 0.000 0.548 334 M N -0.309 119.469 119.600 0.296 0.000 2.575 334 M HA 0.551 5.031 4.480 -0.000 0.000 0.284 334 M C -0.573 175.750 176.300 0.037 0.000 1.253 334 M CA -0.717 54.665 55.300 0.136 0.000 0.861 334 M CB 1.785 34.440 32.600 0.092 0.000 1.733 334 M HN 0.494 nan 8.290 nan 0.000 0.462 335 S N -0.394 115.247 115.700 -0.099 0.000 2.651 335 S HA 0.739 5.209 4.470 -0.000 0.000 0.279 335 S C -2.018 172.412 174.600 -0.283 0.000 1.148 335 S CA -0.772 57.366 58.200 -0.104 0.000 0.837 335 S CB 1.834 65.067 63.200 0.055 0.000 1.138 335 S HN 0.640 nan 8.310 nan 0.000 0.478 336 W N 1.287 122.572 121.300 -0.024 0.000 2.587 336 W HA 0.682 5.341 4.660 -0.001 0.000 0.324 336 W C -0.437 176.086 176.519 0.006 0.000 1.040 336 W CA -0.613 56.757 57.345 0.041 0.000 1.222 336 W CB 1.607 31.132 29.460 0.108 0.000 1.381 336 W HN 0.542 nan 8.180 nan 0.000 0.483 337 V N 3.706 123.800 119.914 0.300 0.000 2.962 337 V HA 0.794 4.913 4.120 -0.000 0.000 0.313 337 V C -0.789 175.456 176.094 0.252 0.000 1.099 337 V CA -1.315 61.133 62.300 0.247 0.000 0.971 337 V CB 1.938 33.922 31.823 0.268 0.000 1.028 337 V HN 0.692 nan 8.190 nan 0.000 0.430 338 R N 3.432 123.968 120.500 0.060 0.000 2.803 338 R HA 0.730 5.070 4.340 -0.000 0.000 0.276 338 R C -1.057 175.246 176.300 0.005 0.000 0.978 338 R CA -0.817 55.172 56.100 -0.186 0.000 0.939 338 R CB 2.211 32.059 30.300 -0.754 0.000 1.179 338 R HN 0.825 nan 8.270 nan 0.000 0.472 339 Q N 1.889 121.688 119.800 -0.001 0.000 2.325 339 Q HA 0.269 4.609 4.340 -0.000 0.000 0.270 339 Q C -0.898 175.108 176.000 0.010 0.000 1.020 339 Q CA -0.611 55.236 55.803 0.073 0.000 0.785 339 Q CB 2.059 30.911 28.738 0.189 0.000 1.259 339 Q HN 0.848 nan 8.270 nan 0.000 0.452 340 T N -0.458 114.108 114.554 0.021 0.000 2.849 340 T HA 0.220 4.569 4.350 -0.000 0.000 0.276 340 T C 1.281 175.997 174.700 0.028 0.000 0.971 340 T CA -0.059 62.052 62.100 0.020 0.000 0.949 340 T CB 1.046 69.928 68.868 0.023 0.000 1.093 340 T HN 0.625 nan 8.240 nan 0.000 0.545 341 S N 0.031 115.747 115.700 0.026 0.000 2.447 341 S HA -0.115 4.355 4.470 -0.000 0.000 0.233 341 S C 1.306 175.920 174.600 0.023 0.000 1.006 341 S CA 0.819 59.034 58.200 0.025 0.000 0.957 341 S CB -0.780 62.434 63.200 0.023 0.000 0.773 341 S HN 0.890 nan 8.310 nan 0.000 0.507 342 D N 1.241 121.656 120.400 0.024 0.000 2.363 342 D HA -0.003 4.637 4.640 -0.000 0.000 0.226 342 D C 0.529 176.843 176.300 0.024 0.000 1.020 342 D CA 0.172 54.185 54.000 0.022 0.000 0.892 342 D CB -0.675 40.138 40.800 0.022 0.000 0.900 342 D HN 0.494 nan 8.370 nan 0.000 0.531 343 K N -1.766 118.652 120.400 0.029 0.000 3.407 343 K HA -0.164 4.155 4.320 -0.000 0.000 0.312 343 K C -0.428 176.196 176.600 0.040 0.000 1.302 343 K CA 0.605 56.912 56.287 0.033 0.000 0.931 343 K CB -2.547 29.966 32.500 0.021 0.000 1.257 343 K HN 0.308 nan 8.250 nan 0.000 0.454 344 C N 1.091 120.417 119.300 0.043 0.000 2.539 344 C HA 0.450 4.910 4.460 -0.000 0.000 0.392 344 C C 0.951 175.986 174.990 0.076 0.000 1.269 344 C CA -0.773 58.276 59.018 0.052 0.000 2.250 344 C CB -0.009 27.759 27.740 0.047 0.000 2.584 344 C HN 0.250 nan 8.230 nan 0.000 0.589 345 L N 2.526 123.808 121.223 0.098 0.000 2.317 345 L HA 0.545 4.885 4.340 -0.000 0.000 0.281 345 L C 0.005 176.965 176.870 0.150 0.000 1.024 345 L CA 0.111 55.040 54.840 0.149 0.000 0.810 345 L CB 1.085 43.256 42.059 0.187 0.000 1.240 345 L HN 0.715 nan 8.230 nan 0.000 0.427 346 E N 2.501 122.795 120.200 0.157 0.000 2.246 346 E HA 0.147 4.497 4.350 -0.000 0.000 0.266 346 E C -1.539 175.194 176.600 0.223 0.000 0.880 346 E CA -0.802 55.699 56.400 0.168 0.000 0.762 346 E CB 1.421 31.182 29.700 0.102 0.000 1.180 346 E HN 0.478 nan 8.360 nan 0.000 0.416 347 W N 5.811 127.157 121.300 0.077 0.000 2.210 347 W HA 0.177 4.839 4.660 0.003 0.000 0.330 347 W C -0.381 176.198 176.519 0.101 0.000 1.334 347 W CA 0.004 57.396 57.345 0.079 0.000 1.227 347 W CB 0.919 30.407 29.460 0.046 0.000 1.178 347 W HN 0.399 nan 8.180 nan 0.000 0.560 348 V N 4.837 124.433 119.914 -0.530 0.000 2.627 348 V HA 0.454 4.574 4.120 -0.000 0.000 0.239 348 V C 0.787 176.283 176.094 -0.997 0.000 1.077 348 V CA 0.998 63.009 62.300 -0.482 0.000 1.103 348 V CB -0.627 31.215 31.823 0.032 0.000 0.802 348 V HN 0.756 nan 8.190 nan 0.000 0.482 349 A N -1.122 121.037 122.820 -1.103 0.000 2.599 349 A HA 0.745 5.065 4.320 -0.000 0.000 0.294 349 A C -0.942 176.445 177.584 -0.329 0.000 1.055 349 A CA -0.274 51.273 52.037 -0.817 0.000 0.683 349 A CB 1.619 20.404 19.000 -0.359 0.000 1.278 349 A HN 0.066 nan 8.150 nan 0.000 0.412 350 S N -0.172 115.463 115.700 -0.108 0.000 2.570 350 S HA 0.829 5.299 4.470 -0.000 0.000 0.286 350 S C -1.106 173.412 174.600 -0.137 0.000 1.099 350 S CA -0.398 57.673 58.200 -0.215 0.000 0.913 350 S CB 1.632 64.382 63.200 -0.750 0.000 1.085 350 S HN 1.046 nan 8.310 nan 0.000 0.480 351 I N 2.153 122.699 120.570 -0.041 0.000 2.607 351 I HA 0.433 4.602 4.170 -0.000 0.000 0.290 351 I C 0.132 176.439 176.117 0.317 0.000 1.129 351 I CA -0.371 61.005 61.300 0.126 0.000 1.042 351 I CB 1.870 39.927 38.000 0.095 0.000 1.242 351 I HN 0.802 nan 8.210 nan 0.000 0.421 352 S N 3.230 119.132 115.700 0.338 0.000 2.596 352 S HA 0.054 4.524 4.470 -0.000 0.000 0.260 352 S C 1.436 176.120 174.600 0.140 0.000 1.336 352 S CA 0.225 58.599 58.200 0.290 0.000 0.993 352 S CB 0.952 64.312 63.200 0.268 0.000 0.923 352 S HN 0.836 nan 8.310 nan 0.000 0.567 353 T N -1.783 112.816 114.554 0.075 0.000 2.699 353 T HA -0.059 4.290 4.350 -0.000 0.000 0.268 353 T C 1.692 176.393 174.700 0.001 0.000 1.036 353 T CA 1.385 63.481 62.100 -0.006 0.000 1.147 353 T CB -1.298 67.551 68.868 -0.031 0.000 0.862 353 T HN 0.927 nan 8.240 nan 0.000 0.446 354 G N -0.338 108.524 108.800 0.103 0.000 2.986 354 G HA2 0.450 4.410 3.960 -0.000 0.000 0.213 354 G HA3 0.450 4.410 3.960 -0.000 0.000 0.213 354 G C 1.193 176.075 174.900 -0.030 0.000 1.156 354 G CA 0.002 45.174 45.100 0.120 0.000 0.763 354 G HN 1.268 nan 8.290 nan 0.000 0.547 355 G N -0.663 108.142 108.800 0.009 0.000 2.175 355 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.244 355 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.244 355 G C 0.886 175.717 174.900 -0.114 0.000 0.982 355 G CA 0.544 45.608 45.100 -0.059 0.000 0.641 355 G HN 0.414 nan 8.290 nan 0.000 0.527 356 Y N 0.863 121.187 120.300 0.040 0.000 2.509 356 Y HA 0.161 4.711 4.550 -0.001 0.000 0.293 356 Y C 1.503 177.408 175.900 0.008 0.000 1.133 356 Y CA 1.213 59.330 58.100 0.028 0.000 1.283 356 Y CB 0.293 38.770 38.460 0.028 0.000 1.001 356 Y HN 0.228 nan 8.280 nan 0.000 0.555 357 N N 0.210 118.988 118.700 0.130 0.000 2.346 357 N HA 0.265 5.005 4.740 -0.000 0.000 0.289 357 N C -0.889 174.508 175.510 -0.187 0.000 1.027 357 N CA -0.095 52.938 53.050 -0.028 0.000 0.864 357 N CB 2.114 40.676 38.487 0.125 0.000 1.370 357 N HN -0.029 nan 8.380 nan 0.000 0.481 358 T N -0.774 113.512 114.554 -0.447 0.000 2.907 358 T HA 0.695 5.044 4.350 -0.000 0.000 0.292 358 T C -1.096 173.101 174.700 -0.838 0.000 1.043 358 T CA -0.575 61.251 62.100 -0.456 0.000 1.003 358 T CB 1.327 70.080 68.868 -0.192 0.000 1.084 358 T HN 0.301 nan 8.240 nan 0.000 0.483 359 Y N -0.065 120.081 120.300 -0.256 0.000 2.457 359 Y HA 0.644 5.195 4.550 0.001 0.000 0.343 359 Y C -1.116 174.576 175.900 -0.347 0.000 0.994 359 Y CA -1.179 56.899 58.100 -0.036 0.000 1.031 359 Y CB 2.017 40.614 38.460 0.229 0.000 1.246 359 Y HN 0.709 nan 8.280 nan 0.000 0.449 360 Y N 0.015 120.477 120.300 0.270 0.000 2.512 360 Y HA 0.496 5.046 4.550 -0.001 0.000 0.348 360 Y C 0.107 176.024 175.900 0.028 0.000 0.990 360 Y CA -1.404 56.662 58.100 -0.055 0.000 1.033 360 Y CB 2.180 40.620 38.460 -0.034 0.000 1.259 360 Y HN 0.584 nan 8.280 nan 0.000 0.461 361 S N 0.064 115.727 115.700 -0.063 0.000 2.585 361 S HA 0.064 4.533 4.470 -0.000 0.000 0.273 361 S C 0.407 175.075 174.600 0.113 0.000 1.339 361 S CA -0.528 57.762 58.200 0.149 0.000 1.028 361 S CB 0.825 64.045 63.200 0.034 0.000 0.906 361 S HN 0.688 nan 8.310 nan 0.000 0.528 362 D N 1.737 122.214 120.400 0.128 0.000 2.182 362 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 362 D C 1.559 177.854 176.300 -0.008 0.000 0.986 362 D CA 1.342 55.381 54.000 0.064 0.000 0.847 362 D CB -0.634 40.206 40.800 0.068 0.000 0.942 362 D HN 0.755 nan 8.370 nan 0.000 0.467 363 N N -0.245 118.440 118.700 -0.026 0.000 2.289 363 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 363 N C 1.623 176.998 175.510 -0.226 0.000 1.016 363 N CA 0.954 53.949 53.050 -0.093 0.000 0.872 363 N CB 0.415 38.856 38.487 -0.077 0.000 0.973 363 N HN 0.147 nan 8.380 nan 0.000 0.433 364 V N -2.953 116.785 119.914 -0.293 0.000 3.477 364 V HA 0.249 4.369 4.120 -0.000 0.000 0.297 364 V C 0.280 176.168 176.094 -0.344 0.000 1.433 364 V CA -0.344 61.617 62.300 -0.565 0.000 1.052 364 V CB -0.040 31.222 31.823 -0.936 0.000 0.895 364 V HN -0.025 nan 8.190 nan 0.000 0.438 365 K N 1.763 122.051 120.400 -0.188 0.000 2.511 365 K HA 0.373 4.692 4.320 -0.000 0.000 0.280 365 K C 1.339 177.829 176.600 -0.184 0.000 1.008 365 K CA 1.255 57.429 56.287 -0.189 0.000 1.050 365 K CB 0.333 32.791 32.500 -0.070 0.000 0.889 365 K HN 0.768 nan 8.250 nan 0.000 0.484 366 G N 2.837 111.508 108.800 -0.217 0.000 2.199 366 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.254 366 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.254 366 G C 0.781 175.622 174.900 -0.099 0.000 0.982 366 G CA 0.461 45.479 45.100 -0.137 0.000 0.632 366 G HN 0.699 nan 8.290 nan 0.000 0.529 367 R N -1.717 118.730 120.500 -0.089 0.000 2.444 367 R HA 0.380 4.720 4.340 -0.000 0.000 0.201 367 R C 0.116 176.565 176.300 0.249 0.000 0.861 367 R CA 0.081 56.215 56.100 0.057 0.000 1.034 367 R CB 0.453 30.798 30.300 0.076 0.000 1.347 367 R HN 0.219 nan 8.270 nan 0.000 0.659 368 F N 1.041 120.887 119.950 -0.173 0.000 2.470 368 F HA 0.493 5.020 4.527 0.001 0.000 0.329 368 F C 0.208 175.919 175.800 -0.149 0.000 1.072 368 F CA -1.068 56.853 58.000 -0.131 0.000 0.989 368 F CB 1.915 40.884 39.000 -0.052 0.000 1.193 368 F HN -0.290 nan 8.300 nan 0.000 0.481 369 T N 3.565 118.204 114.554 0.142 0.000 2.928 369 T HA 0.477 4.827 4.350 -0.000 0.000 0.296 369 T C -0.745 174.120 174.700 0.276 0.000 1.000 369 T CA -0.415 61.802 62.100 0.196 0.000 0.989 369 T CB 1.698 70.603 68.868 0.062 0.000 1.005 369 T HN 0.504 nan 8.240 nan 0.000 0.442 370 I N 3.575 124.398 120.570 0.421 0.000 2.385 370 I HA 0.695 4.865 4.170 -0.000 0.000 0.294 370 I C -0.124 176.149 176.117 0.261 0.000 0.988 370 I CA 0.049 61.530 61.300 0.302 0.000 1.265 370 I CB 0.769 38.901 38.000 0.220 0.000 1.388 370 I HN 0.827 nan 8.210 nan 0.000 0.480 371 S N 7.020 122.901 115.700 0.302 0.000 2.625 371 S HA 0.750 5.220 4.470 -0.000 0.000 0.271 371 S C -1.038 173.775 174.600 0.355 0.000 1.161 371 S CA -1.057 57.300 58.200 0.263 0.000 0.820 371 S CB 2.145 65.471 63.200 0.210 0.000 1.137 371 S HN 0.874 nan 8.310 nan 0.000 0.470 372 R N -0.084 120.599 120.500 0.304 0.000 2.739 372 R HA 0.673 5.013 4.340 -0.000 0.000 0.271 372 R C -1.631 174.867 176.300 0.331 0.000 1.010 372 R CA -0.818 55.496 56.100 0.358 0.000 0.897 372 R CB 1.720 32.209 30.300 0.316 0.000 1.236 372 R HN 0.768 nan 8.270 nan 0.000 0.466 373 E N 1.344 121.763 120.200 0.365 0.000 2.255 373 E HA 0.219 4.568 4.350 -0.000 0.000 0.245 373 E C -0.456 176.315 176.600 0.284 0.000 0.909 373 E CA -0.275 56.291 56.400 0.278 0.000 0.747 373 E CB 1.020 30.894 29.700 0.289 0.000 1.215 373 E HN 0.761 nan 8.360 nan 0.000 0.424 374 N N 2.543 121.409 118.700 0.277 0.000 2.166 374 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 374 N C 1.600 177.241 175.510 0.219 0.000 1.019 374 N CA 1.011 54.263 53.050 0.335 0.000 0.856 374 N CB 0.069 38.666 38.487 0.184 0.000 0.993 374 N HN 0.452 nan 8.380 nan 0.000 0.426 375 A N 1.039 123.937 122.820 0.130 0.000 2.070 375 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 375 A C 1.731 179.339 177.584 0.039 0.000 1.159 375 A CA 1.224 53.306 52.037 0.075 0.000 0.656 375 A CB 0.021 19.056 19.000 0.059 0.000 0.800 375 A HN 0.189 nan 8.150 nan 0.000 0.453 376 K N -0.596 119.824 120.400 0.033 0.000 2.373 376 K HA 0.083 4.403 4.320 -0.000 0.000 0.202 376 K C -0.374 176.125 176.600 -0.170 0.000 1.025 376 K CA -0.084 56.182 56.287 -0.034 0.000 1.115 376 K CB 0.302 32.810 32.500 0.014 0.000 0.858 376 K HN 0.397 nan 8.250 nan 0.000 0.525 377 N N 1.661 120.220 118.700 -0.235 0.000 2.710 377 N HA -0.137 4.603 4.740 -0.000 0.000 0.249 377 N C -0.999 173.838 175.510 -1.123 0.000 1.059 377 N CA 1.324 53.922 53.050 -0.753 0.000 0.720 377 N CB -1.426 36.729 38.487 -0.552 0.000 0.983 377 N HN 0.139 nan 8.380 nan 0.000 0.544 378 T N 0.672 114.792 114.554 -0.724 0.000 2.824 378 T HA 0.556 4.906 4.350 -0.000 0.000 0.282 378 T C 0.049 174.515 174.700 -0.391 0.000 0.993 378 T CA -0.659 61.080 62.100 -0.603 0.000 0.967 378 T CB 2.434 71.022 68.868 -0.466 0.000 0.960 378 T HN 0.172 nan 8.240 nan 0.000 0.441 379 L N 3.778 124.811 121.223 -0.318 0.000 2.309 379 L HA 0.700 5.040 4.340 -0.000 0.000 0.282 379 L C -1.697 175.106 176.870 -0.112 0.000 1.036 379 L CA -0.386 54.457 54.840 0.005 0.000 0.806 379 L CB 0.513 42.634 42.059 0.104 0.000 1.220 379 L HN 0.610 nan 8.230 nan 0.000 0.429 380 Y N 4.382 124.934 120.300 0.419 0.000 2.570 380 Y HA 0.682 5.232 4.550 -0.001 0.000 0.345 380 Y C -0.938 175.128 175.900 0.277 0.000 1.014 380 Y CA -0.919 57.384 58.100 0.338 0.000 1.063 380 Y CB 1.927 40.465 38.460 0.131 0.000 1.272 380 Y HN 0.492 nan 8.280 nan 0.000 0.477 381 L N 2.696 123.906 121.223 -0.022 0.000 2.372 381 L HA 0.488 4.828 4.340 -0.000 0.000 0.273 381 L C -1.083 175.558 176.870 -0.383 0.000 0.989 381 L CA -0.731 53.832 54.840 -0.463 0.000 0.841 381 L CB 1.431 42.645 42.059 -1.408 0.000 1.225 381 L HN 0.658 nan 8.230 nan 0.000 0.414 382 Q N 5.137 124.797 119.800 -0.234 0.000 2.349 382 Q HA 0.540 4.879 4.340 -0.000 0.000 0.254 382 Q C -1.277 174.489 176.000 -0.389 0.000 0.980 382 Q CA 0.253 55.901 55.803 -0.258 0.000 0.924 382 Q CB 0.877 29.530 28.738 -0.142 0.000 1.209 382 Q HN 0.676 nan 8.270 nan 0.000 0.445 383 M N 2.640 121.898 119.600 -0.570 0.000 2.300 383 M HA 0.508 4.988 4.480 -0.000 0.000 0.348 383 M C -0.369 175.726 176.300 -0.343 0.000 1.151 383 M CA -0.590 54.219 55.300 -0.819 0.000 1.046 383 M CB 1.822 33.724 32.600 -1.163 0.000 1.647 383 M HN 0.818 nan 8.290 nan 0.000 0.451 384 S N 0.236 115.870 115.700 -0.110 0.000 2.661 384 S HA 0.578 5.048 4.470 -0.000 0.000 0.285 384 S C -0.051 174.581 174.600 0.052 0.000 1.138 384 S CA -0.782 57.395 58.200 -0.039 0.000 0.855 384 S CB 1.726 64.906 63.200 -0.033 0.000 1.136 384 S HN 0.727 nan 8.310 nan 0.000 0.484 385 S N 0.006 115.718 115.700 0.021 0.000 3.559 385 S HA -0.137 4.333 4.470 -0.000 0.000 0.369 385 S C 0.174 174.815 174.600 0.069 0.000 0.987 385 S CA 0.379 58.599 58.200 0.033 0.000 1.187 385 S CB -1.941 61.276 63.200 0.028 0.000 0.914 385 S HN 0.624 nan 8.310 nan 0.000 0.480 386 L N 1.033 122.293 121.223 0.060 0.000 2.485 386 L HA 0.210 4.550 4.340 -0.000 0.000 0.275 386 L C 0.803 177.712 176.870 0.065 0.000 1.207 386 L CA 0.583 55.477 54.840 0.091 0.000 0.855 386 L CB 0.370 42.444 42.059 0.026 0.000 1.114 386 L HN 0.397 nan 8.230 nan 0.000 0.485 387 K N -0.392 120.056 120.400 0.081 0.000 2.395 387 K HA 0.428 4.748 4.320 -0.000 0.000 0.245 387 K C 0.672 177.308 176.600 0.059 0.000 1.017 387 K CA -0.471 55.848 56.287 0.052 0.000 0.852 387 K CB 1.574 34.097 32.500 0.038 0.000 1.311 387 K HN 0.436 nan 8.250 nan 0.000 0.452 388 S N 0.118 115.844 115.700 0.043 0.000 2.400 388 S HA -0.183 4.287 4.470 -0.000 0.000 0.232 388 S C 1.235 175.869 174.600 0.058 0.000 1.025 388 S CA 1.391 59.618 58.200 0.045 0.000 0.993 388 S CB -0.510 62.709 63.200 0.031 0.000 0.808 388 S HN 0.694 nan 8.310 nan 0.000 0.478 389 E N 1.838 122.070 120.200 0.053 0.000 2.267 389 E HA -0.079 4.270 4.350 -0.000 0.000 0.197 389 E C 1.184 177.837 176.600 0.089 0.000 0.998 389 E CA 1.174 57.607 56.400 0.054 0.000 0.830 389 E CB -0.355 29.365 29.700 0.034 0.000 0.751 389 E HN 0.612 nan 8.360 nan 0.000 0.491 390 D N 0.001 120.482 120.400 0.135 0.000 2.349 390 D HA -0.022 4.618 4.640 -0.000 0.000 0.224 390 D C -0.090 176.379 176.300 0.282 0.000 1.029 390 D CA 0.403 54.555 54.000 0.253 0.000 0.879 390 D CB -0.071 40.942 40.800 0.355 0.000 0.906 390 D HN 0.039 nan 8.370 nan 0.000 0.528 391 T N 1.538 116.195 114.554 0.171 0.000 2.829 391 T HA 0.401 4.751 4.350 -0.000 0.000 0.293 391 T C 0.240 175.030 174.700 0.150 0.000 0.970 391 T CA 0.082 62.273 62.100 0.152 0.000 1.168 391 T CB 0.727 69.647 68.868 0.086 0.000 0.911 391 T HN 0.160 nan 8.240 nan 0.000 0.535 392 A N 3.348 126.288 122.820 0.199 0.000 2.522 392 A HA 0.589 4.909 4.320 -0.000 0.000 0.291 392 A C -1.717 175.934 177.584 0.113 0.000 1.039 392 A CA -0.926 51.154 52.037 0.072 0.000 0.643 392 A CB 0.703 19.619 19.000 -0.140 0.000 1.310 392 A HN 0.664 nan 8.150 nan 0.000 0.436 393 L N 1.221 122.428 121.223 -0.026 0.000 2.278 393 L HA 0.637 4.977 4.340 -0.000 0.000 0.287 393 L C -1.429 175.336 176.870 -0.174 0.000 1.072 393 L CA 0.016 54.810 54.840 -0.076 0.000 0.819 393 L CB -0.153 41.787 42.059 -0.198 0.000 1.176 393 L HN 0.511 nan 8.230 nan 0.000 0.435 394 Y N 5.073 125.317 120.300 -0.093 0.000 2.326 394 Y HA 0.413 4.963 4.550 0.000 0.000 0.337 394 Y C -0.708 175.271 175.900 0.132 0.000 1.023 394 Y CA 0.002 58.150 58.100 0.080 0.000 1.143 394 Y CB 0.801 39.329 38.460 0.113 0.000 1.183 394 Y HN 0.432 nan 8.280 nan 0.000 0.485 395 Y N 1.658 122.235 120.300 0.461 0.000 2.341 395 Y HA 0.357 4.906 4.550 -0.000 0.000 0.337 395 Y C 0.186 176.209 175.900 0.205 0.000 1.014 395 Y CA -1.188 57.141 58.100 0.383 0.000 1.111 395 Y CB 1.233 39.972 38.460 0.464 0.000 1.194 395 Y HN 0.635 nan 8.280 nan 0.000 0.462 396 c N 3.055 121.715 118.600 0.100 0.000 2.593 396 c HA 0.699 5.268 4.570 -0.000 0.000 0.409 396 c C 0.282 174.204 174.090 -0.281 0.000 1.304 396 c CA 0.466 56.481 56.329 -0.523 0.000 2.007 396 c CB -0.779 41.480 42.510 -0.418 0.000 2.614 396 c HN 0.902 nan 8.230 nan 0.000 0.585 397 T N 5.004 119.315 114.554 -0.404 0.000 2.923 397 T HA 0.430 4.780 4.350 -0.000 0.000 0.311 397 T C -1.143 173.408 174.700 -0.250 0.000 1.183 397 T CA -0.479 61.358 62.100 -0.438 0.000 1.020 397 T CB 1.182 69.648 68.868 -0.670 0.000 1.165 397 T HN 0.821 nan 8.240 nan 0.000 0.482 398 R N 1.231 121.618 120.500 -0.189 0.000 2.393 398 R HA 0.617 4.957 4.340 -0.000 0.000 0.310 398 R C 0.268 176.570 176.300 0.002 0.000 0.968 398 R CA -0.498 55.558 56.100 -0.073 0.000 0.867 398 R CB 1.010 31.194 30.300 -0.193 0.000 1.124 398 R HN 0.815 nan 8.270 nan 0.000 0.450 399 G N 3.340 112.222 108.800 0.136 0.000 2.343 399 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.254 399 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.254 399 G C 0.452 175.474 174.900 0.204 0.000 1.277 399 G CA -0.354 44.856 45.100 0.184 0.000 0.909 399 G HN 0.871 nan 8.290 nan 0.000 0.502 400 Y N 1.684 122.007 120.300 0.040 0.000 2.509 400 Y HA 0.205 4.754 4.550 -0.002 0.000 0.293 400 Y C 1.166 177.135 175.900 0.115 0.000 1.133 400 Y CA 0.213 58.354 58.100 0.069 0.000 1.283 400 Y CB 0.141 38.606 38.460 0.009 0.000 1.001 400 Y HN 0.546 nan 8.280 nan 0.000 0.555 401 S N -0.441 114.937 115.700 -0.537 0.000 2.704 401 S HA 0.345 4.815 4.470 -0.000 0.000 0.296 401 S C 0.647 175.017 174.600 -0.383 0.000 1.138 401 S CA -0.326 57.517 58.200 -0.594 0.000 0.875 401 S CB 1.178 63.815 63.200 -0.938 0.000 1.151 401 S HN 0.380 nan 8.310 nan 0.000 0.500 402 S N -0.645 114.840 115.700 -0.357 0.000 2.607 402 S HA 0.096 4.566 4.470 -0.000 0.000 0.224 402 S C 0.901 175.330 174.600 -0.286 0.000 0.969 402 S CA 0.904 58.911 58.200 -0.321 0.000 0.927 402 S CB -0.525 62.503 63.200 -0.285 0.000 0.772 402 S HN 0.758 nan 8.310 nan 0.000 0.533 403 T N 0.462 114.834 114.554 -0.304 0.000 3.016 403 T HA 0.372 4.721 4.350 -0.000 0.000 0.271 403 T C -0.003 174.515 174.700 -0.303 0.000 0.968 403 T CA -0.049 61.890 62.100 -0.268 0.000 0.891 403 T CB 0.532 69.278 68.868 -0.203 0.000 1.149 403 T HN 0.374 nan 8.240 nan 0.000 0.524 404 S N -0.396 115.103 115.700 -0.334 0.000 2.526 404 S HA 0.540 5.010 4.470 -0.000 0.000 0.293 404 S C -0.628 173.829 174.600 -0.239 0.000 1.092 404 S CA -0.512 57.552 58.200 -0.226 0.000 0.980 404 S CB 0.875 64.074 63.200 -0.002 0.000 1.048 404 S HN 0.213 nan 8.310 nan 0.000 0.483 405 Y N 2.074 122.374 120.300 -0.000 0.000 2.466 405 Y HA 0.416 4.965 4.550 -0.002 0.000 0.272 405 Y C 1.483 177.400 175.900 0.028 0.000 1.169 405 Y CA 0.075 58.182 58.100 0.012 0.000 1.285 405 Y CB -0.413 38.032 38.460 -0.025 0.000 1.078 405 Y HN 0.769 nan 8.280 nan 0.000 0.523 406 A N 0.838 123.773 122.820 0.190 0.000 2.567 406 A HA 0.165 4.485 4.320 -0.000 0.000 0.240 406 A C 0.085 177.731 177.584 0.103 0.000 1.053 406 A CA -0.097 52.009 52.037 0.114 0.000 0.755 406 A CB -0.367 18.664 19.000 0.051 0.000 0.978 406 A HN 0.256 nan 8.150 nan 0.000 0.507 407 M N 3.280 122.865 119.600 -0.024 0.000 2.180 407 M HA 0.249 4.729 4.480 -0.000 0.000 0.358 407 M C 0.761 177.019 176.300 -0.069 0.000 1.233 407 M CA -0.153 55.059 55.300 -0.146 0.000 1.114 407 M CB 0.891 33.131 32.600 -0.600 0.000 1.594 407 M HN 0.771 nan 8.290 nan 0.000 0.467 408 D N 1.607 121.967 120.400 -0.067 0.000 2.652 408 D HA -0.019 4.621 4.640 -0.000 0.000 0.261 408 D C -0.228 175.923 176.300 -0.248 0.000 1.024 408 D CA 0.872 54.783 54.000 -0.148 0.000 0.958 408 D CB -0.335 40.402 40.800 -0.105 0.000 1.113 408 D HN 0.468 nan 8.370 nan 0.000 0.471 409 Y N -0.771 119.509 120.300 -0.033 0.000 2.334 409 Y HA 0.443 4.993 4.550 -0.000 0.000 0.328 409 Y C -0.482 175.407 175.900 -0.018 0.000 1.130 409 Y CA -0.845 57.276 58.100 0.036 0.000 1.163 409 Y CB 1.199 39.603 38.460 -0.093 0.000 1.207 409 Y HN -0.080 nan 8.280 nan 0.000 0.471 410 W N 0.787 122.112 121.300 0.042 0.000 2.819 410 W HA 0.647 5.306 4.660 -0.001 0.000 0.337 410 W C 0.289 176.852 176.519 0.073 0.000 1.077 410 W CA -1.344 55.996 57.345 -0.008 0.000 1.226 410 W CB 1.296 30.649 29.460 -0.178 0.000 1.419 410 W HN 0.691 nan 8.180 nan 0.000 0.502 411 G N 1.339 110.329 108.800 0.317 0.000 2.653 411 G HA2 0.193 4.153 3.960 -0.000 0.000 0.265 411 G HA3 0.193 4.153 3.960 -0.000 0.000 0.265 411 G C 0.690 175.827 174.900 0.396 0.000 1.237 411 G CA -0.338 44.931 45.100 0.282 0.000 0.946 411 G HN 0.536 nan 8.290 nan 0.000 0.522 412 Q N -0.354 119.624 119.800 0.296 0.000 2.472 412 Q HA 0.230 4.569 4.340 -0.000 0.000 0.208 412 Q C 0.772 176.953 176.000 0.302 0.000 0.958 412 Q CA 0.926 56.902 55.803 0.288 0.000 0.932 412 Q CB -0.227 28.613 28.738 0.170 0.000 1.007 412 Q HN 1.808 nan 8.270 nan 0.000 0.508 413 G N 0.404 109.354 108.800 0.250 0.000 2.907 413 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.686 413 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.686 413 G C -0.923 173.982 174.900 0.008 0.000 1.115 413 G CA -0.257 44.767 45.100 -0.127 0.000 0.760 413 G HN 0.167 nan 8.290 nan 0.000 0.620 414 T N 2.514 117.095 114.554 0.045 0.000 2.809 414 T HA 0.633 4.983 4.350 -0.000 0.000 0.284 414 T C 0.552 175.293 174.700 0.069 0.000 0.992 414 T CA -0.134 62.012 62.100 0.076 0.000 0.957 414 T CB 1.446 70.383 68.868 0.116 0.000 0.942 414 T HN 0.765 nan 8.240 nan 0.000 0.439 415 T N 3.360 117.937 114.554 0.038 0.000 2.870 415 T HA 0.426 4.776 4.350 -0.000 0.000 0.300 415 T C 0.244 174.967 174.700 0.039 0.000 0.989 415 T CA -0.394 61.735 62.100 0.049 0.000 1.139 415 T CB 0.382 69.265 68.868 0.025 0.000 0.920 415 T HN 0.572 nan 8.240 nan 0.000 0.537 416 V N 1.859 121.822 119.914 0.082 0.000 2.588 416 V HA 0.836 4.956 4.120 -0.000 0.000 0.304 416 V C -0.493 175.635 176.094 0.058 0.000 1.042 416 V CA -0.543 61.760 62.300 0.006 0.000 0.877 416 V CB 2.218 33.953 31.823 -0.147 0.000 0.996 416 V HN 0.799 nan 8.190 nan 0.000 0.425 417 T N 4.768 119.335 114.554 0.021 0.000 2.824 417 T HA 0.678 5.028 4.350 -0.000 0.000 0.282 417 T C -0.637 174.073 174.700 0.017 0.000 0.993 417 T CA -0.444 61.675 62.100 0.031 0.000 0.967 417 T CB 1.632 70.512 68.868 0.021 0.000 0.960 417 T HN 0.791 nan 8.240 nan 0.000 0.441 418 V N 2.757 122.689 119.914 0.030 0.000 2.378 418 V HA 0.814 4.934 4.120 -0.000 0.000 0.288 418 V C -0.015 176.091 176.094 0.020 0.000 1.016 418 V CA -0.353 61.959 62.300 0.020 0.000 0.840 418 V CB 1.288 33.132 31.823 0.035 0.000 0.994 418 V HN 0.964 nan 8.190 nan 0.000 0.431 419 S N 0.000 115.706 115.700 0.010 0.000 2.498 419 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 419 S CA 0.000 58.206 58.200 0.010 0.000 1.107 419 S CB 0.000 63.206 63.200 0.010 0.000 0.593 419 S HN 0.000 nan 8.310 nan 0.000 0.517