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 2nll_1_B DATA FIRST_RESID 300 DATA SEQUENCE DELCVVCGDK ATGYHYRCIT CEGCKGFFRR TIQKNLHPSY SCKYEGKCVI DATA SEQUENCE DKVTRNQCQE CRFKKCIYVG MATDLVLDDS KRLAKRKLIE ENREKRRREE DATA SEQUENCE LEK 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 300 D HA 0.000 nan 4.640 nan 0.000 0.175 300 D C 0.000 176.229 176.300 -0.119 0.000 2.045 300 D CA 0.000 53.886 54.000 -0.190 0.000 0.868 300 D CB 0.000 40.666 40.800 -0.222 0.000 0.688 301 E N 0.295 120.428 120.200 -0.112 0.000 1.828 301 E HA 0.099 4.449 4.350 -0.000 0.000 0.253 301 E C -0.818 175.746 176.600 -0.059 0.000 1.065 301 E CA 0.328 56.685 56.400 -0.071 0.000 1.718 301 E CB 0.354 30.023 29.700 -0.051 0.000 3.776 301 E HN 0.388 nan 8.360 nan 0.000 0.951 302 L N 1.508 122.696 121.223 -0.059 0.000 2.346 302 L HA 0.487 4.827 4.340 -0.000 0.000 0.274 302 L C 0.461 177.303 176.870 -0.046 0.000 1.007 302 L CA -0.927 53.888 54.840 -0.042 0.000 0.818 302 L CB 2.076 44.117 42.059 -0.029 0.000 1.284 302 L HN 0.219 nan 8.230 nan 0.000 0.424 303 C N 2.753 122.037 119.300 -0.027 0.000 2.590 303 C HA 0.053 4.513 4.460 -0.000 0.000 0.411 303 C C 1.976 176.957 174.990 -0.016 0.000 1.420 303 C CA -0.244 58.765 59.018 -0.016 0.000 1.643 303 C CB -0.076 27.668 27.740 0.007 0.000 2.528 303 C HN 0.702 nan 8.230 nan 0.000 0.606 304 V N 5.356 125.259 119.914 -0.018 0.000 3.141 304 V HA -0.016 4.104 4.120 -0.000 0.000 0.265 304 V C 1.577 177.676 176.094 0.007 0.000 1.126 304 V CA 1.753 64.049 62.300 -0.006 0.000 1.141 304 V CB -0.850 30.970 31.823 -0.005 0.000 0.743 304 V HN 0.780 nan 8.190 nan 0.000 0.492 305 V N 0.625 120.543 119.914 0.006 0.000 2.492 305 V HA -0.093 4.027 4.120 -0.000 0.000 0.241 305 V C 2.484 178.577 176.094 -0.002 0.000 1.041 305 V CA 1.820 64.126 62.300 0.009 0.000 1.057 305 V CB 0.323 32.155 31.823 0.015 0.000 0.711 305 V HN 0.851 nan 8.190 nan 0.000 0.468 306 C N -1.083 118.213 119.300 -0.006 0.000 3.392 306 C HA 0.685 5.145 4.460 -0.000 0.000 0.301 306 C C 1.862 176.843 174.990 -0.014 0.000 1.354 306 C CA 0.079 59.087 59.018 -0.016 0.000 1.732 306 C CB 0.217 27.941 27.740 -0.026 0.000 2.269 306 C HN 0.888 nan 8.230 nan 0.000 0.673 307 G N 1.265 110.058 108.800 -0.010 0.000 2.176 307 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.253 307 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.253 307 G C -0.233 174.661 174.900 -0.011 0.000 0.979 307 G CA 0.563 45.656 45.100 -0.012 0.000 0.641 307 G HN 0.677 nan 8.290 nan 0.000 0.530 308 D N 0.331 120.727 120.400 -0.008 0.000 2.393 308 D HA 0.456 5.096 4.640 -0.000 0.000 0.246 308 D C 0.857 177.154 176.300 -0.004 0.000 1.275 308 D CA -0.258 53.739 54.000 -0.005 0.000 0.979 308 D CB 0.470 41.270 40.800 0.000 0.000 1.101 308 D HN 0.177 nan 8.370 nan 0.000 0.505 309 K N -0.215 120.183 120.400 -0.002 0.000 2.401 309 K HA 0.453 4.773 4.320 -0.000 0.000 0.278 309 K C -0.712 175.890 176.600 0.002 0.000 1.018 309 K CA -0.222 56.062 56.287 -0.005 0.000 0.981 309 K CB 0.611 33.110 32.500 -0.002 0.000 0.933 309 K HN 0.356 nan 8.250 nan 0.000 0.477 310 A N 2.149 124.963 122.820 -0.012 0.000 2.294 310 A HA 0.406 4.726 4.320 -0.000 0.000 0.330 310 A C -0.075 177.510 177.584 0.002 0.000 1.133 310 A CA -0.498 51.536 52.037 -0.005 0.000 0.836 310 A CB 0.809 19.773 19.000 -0.059 0.000 1.190 310 A HN 0.808 nan 8.150 nan 0.000 0.492 311 T N -1.222 113.367 114.554 0.058 0.000 3.308 311 T HA 0.557 4.907 4.350 -0.000 0.000 0.270 311 T C 0.709 175.378 174.700 -0.050 0.000 0.992 311 T CA 0.400 62.551 62.100 0.084 0.000 0.931 311 T CB -0.711 68.288 68.868 0.218 0.000 1.142 311 T HN 2.474 nan 8.240 nan 0.000 0.525 312 G N 1.110 109.775 108.800 -0.224 0.000 2.582 312 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.222 312 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.222 312 G C -1.081 173.428 174.900 -0.651 0.000 1.311 312 G CA -1.174 43.699 45.100 -0.379 0.000 0.915 312 G HN 0.358 nan 8.290 nan 0.000 0.528 313 Y N 1.792 121.817 120.300 -0.458 0.000 2.359 313 Y HA 0.588 5.138 4.550 -0.000 0.000 0.330 313 Y C 0.953 176.472 175.900 -0.636 0.000 1.143 313 Y CA 0.435 58.284 58.100 -0.419 0.000 1.318 313 Y CB 1.144 39.473 38.460 -0.217 0.000 1.234 313 Y HN 0.506 nan 8.280 nan 0.000 0.522 314 H N 3.643 122.731 119.070 0.030 0.000 3.096 314 H HA 0.164 4.720 4.556 -0.000 0.000 0.335 314 H C -1.008 174.223 175.328 -0.161 0.000 0.990 314 H CA -1.606 54.307 56.048 -0.225 0.000 1.393 314 H CB 0.623 30.288 29.762 -0.161 0.000 1.742 314 H HN 0.732 nan 8.280 nan 0.000 0.501 315 Y N 1.750 122.153 120.300 0.172 0.000 3.389 315 Y HA -0.337 4.213 4.550 0.000 0.000 0.213 315 Y C 1.023 176.936 175.900 0.021 0.000 1.272 315 Y CA 0.618 58.774 58.100 0.094 0.000 1.444 315 Y CB -1.623 36.885 38.460 0.079 0.000 1.445 315 Y HN 0.743 nan 8.280 nan 0.000 0.583 316 R N -4.627 115.928 120.500 0.091 0.000 3.840 316 R HA -0.219 4.121 4.340 -0.000 0.000 0.464 316 R C -0.176 176.225 176.300 0.169 0.000 0.986 316 R CA 1.041 57.163 56.100 0.036 0.000 1.305 316 R CB -2.167 28.134 30.300 0.002 0.000 1.950 316 R HN 0.464 nan 8.270 nan 0.000 0.526 317 C N 0.775 120.202 119.300 0.212 0.000 2.614 317 C HA 0.630 5.090 4.460 -0.000 0.000 0.320 317 C C 1.091 176.119 174.990 0.064 0.000 1.200 317 C CA -0.851 58.272 59.018 0.175 0.000 1.700 317 C CB 1.691 29.453 27.740 0.036 0.000 2.275 317 C HN 0.254 nan 8.230 nan 0.000 0.492 318 I N 3.484 123.975 120.570 -0.132 0.000 2.406 318 I HA 0.286 4.456 4.170 -0.000 0.000 0.293 318 I C 0.729 176.780 176.117 -0.110 0.000 1.101 318 I CA 1.061 62.171 61.300 -0.318 0.000 1.334 318 I CB 0.195 37.948 38.000 -0.411 0.000 1.421 318 I HN 0.877 nan 8.210 nan 0.000 0.513 319 T N 2.369 116.907 114.554 -0.027 0.000 2.865 319 T HA 0.527 4.877 4.350 -0.000 0.000 0.294 319 T C -0.148 174.656 174.700 0.173 0.000 1.119 319 T CA -1.030 61.129 62.100 0.098 0.000 1.007 319 T CB 1.438 70.408 68.868 0.170 0.000 1.225 319 T HN 0.618 nan 8.240 nan 0.000 0.515 320 C N 0.735 120.108 119.300 0.122 0.000 2.422 320 C HA 0.622 5.082 4.460 -0.000 0.000 0.364 320 C C 1.893 176.938 174.990 0.091 0.000 1.251 320 C CA -0.605 58.472 59.018 0.099 0.000 2.441 320 C CB 0.278 28.049 27.740 0.052 0.000 2.393 320 C HN 0.921 nan 8.230 nan 0.000 0.606 321 E N 1.273 121.503 120.200 0.051 0.000 2.219 321 E HA -0.075 4.275 4.350 -0.000 0.000 0.198 321 E C 2.127 178.756 176.600 0.048 0.000 0.998 321 E CA 1.859 58.261 56.400 0.005 0.000 0.818 321 E CB -0.705 29.002 29.700 0.012 0.000 0.741 321 E HN 1.026 nan 8.360 nan 0.000 0.477 322 G N 0.597 109.436 108.800 0.065 0.000 2.434 322 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.214 322 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.214 322 G C 1.895 176.883 174.900 0.147 0.000 1.202 322 G CA 1.023 46.173 45.100 0.083 0.000 0.788 322 G HN 0.347 nan 8.290 nan 0.000 0.539 323 C N 0.335 119.721 119.300 0.142 0.000 2.450 323 C HA 0.124 4.584 4.460 -0.000 0.000 0.279 323 C C 2.686 177.867 174.990 0.319 0.000 1.335 323 C CA 0.876 60.028 59.018 0.222 0.000 1.749 323 C CB -0.546 27.279 27.740 0.143 0.000 1.963 323 C HN 0.579 nan 8.230 nan 0.000 0.501 324 K N 1.338 121.883 120.400 0.241 0.000 2.026 324 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 324 K C 2.142 178.945 176.600 0.339 0.000 1.048 324 K CA 2.036 58.500 56.287 0.296 0.000 0.929 324 K CB -0.614 31.856 32.500 -0.049 0.000 0.713 324 K HN 0.479 nan 8.250 nan 0.000 0.439 325 G N 0.636 109.571 108.800 0.224 0.000 2.404 325 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.215 325 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.215 325 G C 1.358 176.393 174.900 0.225 0.000 1.174 325 G CA 0.652 45.868 45.100 0.194 0.000 0.780 325 G HN 0.417 nan 8.290 nan 0.000 0.537 326 F N 0.797 120.839 119.950 0.153 0.000 2.069 326 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 326 F C 2.185 178.119 175.800 0.223 0.000 1.113 326 F CA 1.580 59.683 58.000 0.172 0.000 1.214 326 F CB -0.458 38.646 39.000 0.173 0.000 0.978 326 F HN 0.128 nan 8.300 nan 0.000 0.474 327 F N 1.350 121.362 119.950 0.104 0.000 2.069 327 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 327 F C 2.808 178.486 175.800 -0.203 0.000 1.113 327 F CA 2.313 60.288 58.000 -0.042 0.000 1.214 327 F CB -0.783 38.213 39.000 -0.007 0.000 0.978 327 F HN -0.059 nan 8.300 nan 0.000 0.474 328 R N 0.715 121.140 120.500 -0.125 0.000 2.094 328 R HA -0.248 4.092 4.340 -0.000 0.000 0.239 328 R C 2.567 178.741 176.300 -0.210 0.000 1.137 328 R CA 2.304 58.283 56.100 -0.202 0.000 0.943 328 R CB -0.472 29.877 30.300 0.080 0.000 0.850 328 R HN 0.464 nan 8.270 nan 0.000 0.433 329 R N -0.687 119.728 120.500 -0.141 0.000 2.115 329 R HA -0.030 4.310 4.340 -0.000 0.000 0.230 329 R C 1.720 177.877 176.300 -0.238 0.000 1.111 329 R CA 1.805 57.819 56.100 -0.143 0.000 0.976 329 R CB -0.565 29.697 30.300 -0.064 0.000 0.870 329 R HN 0.102 nan 8.270 nan 0.000 0.445 330 T N 1.670 115.995 114.554 -0.382 0.000 2.777 330 T HA 0.009 4.359 4.350 -0.000 0.000 0.266 330 T C 1.876 176.322 174.700 -0.423 0.000 1.040 330 T CA 1.152 62.959 62.100 -0.488 0.000 1.141 330 T CB -0.007 68.435 68.868 -0.710 0.000 0.868 330 T HN 0.095 nan 8.240 nan 0.000 0.444 331 I N 1.479 121.756 120.570 -0.488 0.000 2.193 331 I HA -0.082 4.088 4.170 -0.000 0.000 0.240 331 I C 2.587 178.575 176.117 -0.214 0.000 1.084 331 I CA 1.267 62.342 61.300 -0.375 0.000 1.365 331 I CB -1.454 36.208 38.000 -0.563 0.000 1.064 331 I HN 0.329 nan 8.210 nan 0.000 0.410 332 Q N 0.903 120.579 119.800 -0.207 0.000 2.062 332 Q HA -0.230 4.110 4.340 -0.000 0.000 0.209 332 Q C 1.712 177.642 176.000 -0.117 0.000 0.996 332 Q CA 1.811 57.537 55.803 -0.128 0.000 0.859 332 Q CB -0.144 28.535 28.738 -0.098 0.000 0.920 332 Q HN 0.473 nan 8.270 nan 0.000 0.415 333 K N 0.330 120.648 120.400 -0.138 0.000 2.387 333 K HA 0.033 4.353 4.320 -0.000 0.000 0.198 333 K C -0.009 176.489 176.600 -0.169 0.000 1.022 333 K CA 0.019 56.227 56.287 -0.131 0.000 1.128 333 K CB 0.218 32.648 32.500 -0.117 0.000 0.853 333 K HN 0.145 nan 8.250 nan 0.000 0.523 334 N N 1.282 119.874 118.700 -0.181 0.000 2.727 334 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 334 N C 0.054 175.335 175.510 -0.382 0.000 1.048 334 N CA 0.283 53.173 53.050 -0.267 0.000 0.714 334 N CB -1.269 37.061 38.487 -0.262 0.000 0.959 334 N HN 0.263 nan 8.380 nan 0.000 0.544 335 L N -0.847 120.155 121.223 -0.368 0.000 2.395 335 L HA -0.061 4.279 4.340 -0.000 0.000 0.218 335 L C 2.041 178.337 176.870 -0.956 0.000 1.130 335 L CA 1.074 55.586 54.840 -0.547 0.000 0.826 335 L CB -0.623 41.141 42.059 -0.493 0.000 0.941 335 L HN 0.552 nan 8.230 nan 0.000 0.451 336 H N -0.542 117.836 119.070 -1.153 0.000 2.319 336 H HA -0.146 4.410 4.556 -0.000 0.000 0.297 336 H C -0.576 174.421 175.328 -0.552 0.000 1.097 336 H CA 0.753 56.117 56.048 -1.140 0.000 1.285 336 H CB -2.029 27.093 29.762 -1.067 0.000 1.368 336 H HN 0.220 nan 8.280 nan 0.000 0.495 337 P HA -0.178 nan 4.420 nan 0.000 0.217 337 P C 1.655 178.881 177.300 -0.124 0.000 1.148 337 P CA 2.293 65.255 63.100 -0.230 0.000 0.828 337 P CB -0.020 31.521 31.700 -0.264 0.000 0.783 338 S N -3.584 112.023 115.700 -0.155 0.000 2.522 338 S HA -0.055 4.415 4.470 -0.000 0.000 0.227 338 S C 0.617 175.307 174.600 0.151 0.000 0.986 338 S CA 0.073 58.261 58.200 -0.019 0.000 0.929 338 S CB -0.983 62.199 63.200 -0.030 0.000 0.769 338 S HN -0.016 nan 8.310 nan 0.000 0.529 339 Y N 2.737 123.033 120.300 -0.005 0.000 2.465 339 Y HA 0.575 5.125 4.550 -0.000 0.000 0.331 339 Y C 0.590 176.522 175.900 0.054 0.000 1.102 339 Y CA -1.430 56.695 58.100 0.042 0.000 1.358 339 Y CB 0.264 38.764 38.460 0.068 0.000 1.213 339 Y HN 0.198 nan 8.280 nan 0.000 0.525 340 S N 3.400 119.218 115.700 0.196 0.000 2.776 340 S HA 0.256 4.726 4.470 -0.000 0.000 0.284 340 S C -0.733 173.926 174.600 0.097 0.000 1.160 340 S CA -0.751 57.525 58.200 0.127 0.000 1.051 340 S CB 0.234 63.491 63.200 0.094 0.000 1.037 340 S HN 0.829 nan 8.310 nan 0.000 0.485 341 C N 6.105 125.462 119.300 0.095 0.000 2.642 341 C HA 0.323 4.783 4.460 -0.000 0.000 0.420 341 C C 1.501 176.542 174.990 0.086 0.000 1.349 341 C CA 0.070 59.137 59.018 0.082 0.000 1.821 341 C CB -0.813 26.974 27.740 0.078 0.000 2.637 341 C HN 0.980 nan 8.230 nan 0.000 0.605 342 K N 4.070 124.526 120.400 0.094 0.000 2.469 342 K HA 0.183 4.503 4.320 -0.000 0.000 0.201 342 K C 0.133 176.851 176.600 0.197 0.000 1.028 342 K CA 0.213 56.564 56.287 0.108 0.000 1.170 342 K CB 0.143 32.686 32.500 0.071 0.000 0.874 342 K HN 0.798 nan 8.250 nan 0.000 0.507 343 Y N 1.656 121.964 120.300 0.013 0.000 2.284 343 Y HA 0.257 4.807 4.550 -0.000 0.000 0.134 343 Y C -1.314 174.594 175.900 0.014 0.000 2.010 343 Y CA -1.145 56.961 58.100 0.010 0.000 1.502 343 Y CB 0.661 39.124 38.460 0.004 0.000 1.305 343 Y HN 0.134 nan 8.280 nan 0.000 0.280 344 E N 0.311 120.306 120.200 -0.341 0.000 2.238 344 E HA 0.497 4.847 4.350 -0.000 0.000 0.267 344 E C -0.182 176.361 176.600 -0.095 0.000 0.887 344 E CA -0.817 55.390 56.400 -0.321 0.000 0.769 344 E CB 1.867 31.251 29.700 -0.526 0.000 1.187 344 E HN 0.713 nan 8.360 nan 0.000 0.416 345 G N 2.603 111.375 108.800 -0.047 0.000 3.100 345 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.246 345 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.246 345 G C 0.304 175.200 174.900 -0.008 0.000 0.898 345 G CA -0.015 45.085 45.100 0.001 0.000 1.934 345 G HN 0.440 nan 8.290 nan 0.000 0.600 346 K N -0.241 120.159 120.400 0.000 0.000 2.447 346 K HA 0.108 4.428 4.320 -0.000 0.000 0.205 346 K C 0.538 177.149 176.600 0.019 0.000 1.059 346 K CA -0.517 55.769 56.287 -0.001 0.000 1.065 346 K CB 0.563 33.061 32.500 -0.002 0.000 0.885 346 K HN 0.350 nan 8.250 nan 0.000 0.545 347 C N 2.083 121.404 119.300 0.034 0.000 2.550 347 C HA -0.012 4.448 4.460 -0.000 0.000 0.406 347 C C 1.097 176.087 174.990 0.001 0.000 1.366 347 C CA -0.651 58.384 59.018 0.028 0.000 1.712 347 C CB -0.298 27.457 27.740 0.025 0.000 2.613 347 C HN 0.103 nan 8.230 nan 0.000 0.608 348 V N 5.494 125.406 119.914 -0.004 0.000 2.488 348 V HA 0.240 4.360 4.120 -0.000 0.000 0.277 348 V C 0.342 176.419 176.094 -0.028 0.000 1.046 348 V CA 0.136 62.425 62.300 -0.017 0.000 0.986 348 V CB 0.668 32.482 31.823 -0.015 0.000 0.989 348 V HN 0.567 nan 8.190 nan 0.000 0.475 349 I N 5.607 126.157 120.570 -0.033 0.000 2.371 349 I HA 0.456 4.626 4.170 -0.000 0.000 0.282 349 I C -0.368 175.726 176.117 -0.037 0.000 1.031 349 I CA -0.463 60.811 61.300 -0.044 0.000 1.180 349 I CB 0.934 38.907 38.000 -0.045 0.000 1.336 349 I HN 0.811 nan 8.210 nan 0.000 0.467 350 D N 4.574 124.952 120.400 -0.038 0.000 2.566 350 D HA 0.273 4.913 4.640 -0.000 0.000 0.254 350 D C 0.759 177.039 176.300 -0.033 0.000 1.090 350 D CA -0.876 53.106 54.000 -0.030 0.000 1.034 350 D CB 0.942 41.728 40.800 -0.024 0.000 1.434 350 D HN 0.335 nan 8.370 nan 0.000 0.509 351 K N -0.508 119.876 120.400 -0.025 0.000 2.444 351 K HA -0.168 4.152 4.320 -0.000 0.000 0.200 351 K C 1.179 177.764 176.600 -0.025 0.000 1.045 351 K CA 1.680 57.953 56.287 -0.023 0.000 0.934 351 K CB -0.285 32.206 32.500 -0.015 0.000 0.756 351 K HN 0.255 nan 8.250 nan 0.000 0.477 352 V N 0.189 120.086 119.914 -0.027 0.000 3.307 352 V HA -0.005 4.115 4.120 -0.000 0.000 0.244 352 V C 1.790 177.863 176.094 -0.034 0.000 1.196 352 V CA 1.092 63.376 62.300 -0.027 0.000 1.132 352 V CB 0.432 32.243 31.823 -0.021 0.000 0.875 352 V HN 0.550 nan 8.190 nan 0.000 0.468 353 T N -1.127 113.404 114.554 -0.039 0.000 3.086 353 T HA 0.071 4.421 4.350 -0.000 0.000 0.250 353 T C 1.861 176.521 174.700 -0.067 0.000 1.074 353 T CA 0.562 62.635 62.100 -0.045 0.000 0.988 353 T CB -0.429 68.417 68.868 -0.037 0.000 0.988 353 T HN 0.712 nan 8.240 nan 0.000 0.530 354 R N 1.956 122.408 120.500 -0.080 0.000 2.139 354 R HA -0.137 4.203 4.340 -0.000 0.000 0.243 354 R C 1.258 177.447 176.300 -0.186 0.000 1.145 354 R CA 2.107 58.130 56.100 -0.128 0.000 0.976 354 R CB -0.985 29.241 30.300 -0.124 0.000 0.866 354 R HN 0.458 nan 8.270 nan 0.000 0.449 355 N N -0.021 118.594 118.700 -0.142 0.000 2.412 355 N HA -0.033 4.707 4.740 -0.000 0.000 0.184 355 N C 1.352 176.795 175.510 -0.111 0.000 1.101 355 N CA -0.005 52.958 53.050 -0.146 0.000 0.881 355 N CB 0.176 38.609 38.487 -0.090 0.000 0.969 355 N HN 0.166 nan 8.380 nan 0.000 0.459 356 Q N -0.089 119.658 119.800 -0.088 0.000 2.226 356 Q HA -0.012 4.328 4.340 -0.000 0.000 0.204 356 Q C -0.188 175.776 176.000 -0.059 0.000 0.975 356 Q CA 0.646 56.412 55.803 -0.061 0.000 0.866 356 Q CB -0.072 28.639 28.738 -0.045 0.000 0.915 356 Q HN 0.326 nan 8.270 nan 0.000 0.440 357 C N 0.420 119.671 119.300 -0.083 0.000 2.571 357 C HA 0.309 4.769 4.460 -0.000 0.000 0.343 357 C C 1.345 176.264 174.990 -0.118 0.000 1.082 357 C CA -0.693 58.285 59.018 -0.067 0.000 1.339 357 C CB 0.355 28.083 27.740 -0.020 0.000 1.893 357 C HN 0.420 nan 8.230 nan 0.000 0.445 358 Q N 1.395 121.090 119.800 -0.175 0.000 2.124 358 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 358 Q C 1.796 177.699 176.000 -0.161 0.000 0.977 358 Q CA 1.934 57.548 55.803 -0.314 0.000 0.850 358 Q CB 0.276 28.616 28.738 -0.663 0.000 0.901 358 Q HN 0.913 nan 8.270 nan 0.000 0.429 359 E N 0.068 120.255 120.200 -0.022 0.000 2.047 359 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 359 E C 1.939 178.681 176.600 0.238 0.000 0.987 359 E CA 1.136 57.672 56.400 0.225 0.000 0.799 359 E CB 0.060 29.887 29.700 0.212 0.000 0.752 359 E HN 0.336 nan 8.360 nan 0.000 0.449 360 C N 0.565 119.935 119.300 0.118 0.000 2.440 360 C HA -0.023 4.437 4.460 -0.000 0.000 0.278 360 C C 2.708 177.750 174.990 0.088 0.000 1.295 360 C CA 0.595 59.666 59.018 0.088 0.000 1.738 360 C CB -1.000 26.761 27.740 0.035 0.000 1.987 360 C HN 0.449 nan 8.230 nan 0.000 0.492 361 R N -0.313 120.218 120.500 0.052 0.000 2.075 361 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 361 R C 2.126 178.583 176.300 0.261 0.000 1.126 361 R CA 1.594 57.698 56.100 0.006 0.000 0.963 361 R CB -0.475 29.621 30.300 -0.340 0.000 0.858 361 R HN 0.524 nan 8.270 nan 0.000 0.435 362 F N 1.629 121.804 119.950 0.375 0.000 2.146 362 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 362 F C 2.201 178.181 175.800 0.299 0.000 1.096 362 F CA 1.323 59.619 58.000 0.493 0.000 1.275 362 F CB -0.024 39.309 39.000 0.556 0.000 1.008 362 F HN -0.167 nan 8.300 nan 0.000 0.480 363 K N 0.687 121.249 120.400 0.268 0.000 2.147 363 K HA -0.201 4.119 4.320 -0.000 0.000 0.205 363 K C 2.075 178.715 176.600 0.067 0.000 1.049 363 K CA 1.134 57.499 56.287 0.130 0.000 0.936 363 K CB -0.220 32.385 32.500 0.176 0.000 0.722 363 K HN 0.183 nan 8.250 nan 0.000 0.446 364 K N 0.698 121.140 120.400 0.069 0.000 2.062 364 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 364 K C 2.045 178.669 176.600 0.039 0.000 1.051 364 K CA 1.430 57.753 56.287 0.060 0.000 0.941 364 K CB -0.566 31.952 32.500 0.030 0.000 0.719 364 K HN 0.060 nan 8.250 nan 0.000 0.440 365 C N 0.679 119.969 119.300 -0.016 0.000 2.413 365 C HA -0.056 4.404 4.460 -0.000 0.000 0.276 365 C C 2.454 177.317 174.990 -0.212 0.000 1.248 365 C CA 0.436 59.384 59.018 -0.118 0.000 1.742 365 C CB -0.867 26.832 27.740 -0.068 0.000 2.017 365 C HN 0.458 nan 8.230 nan 0.000 0.481 366 I N -0.050 120.375 120.570 -0.243 0.000 2.163 366 I HA -0.177 3.993 4.170 -0.000 0.000 0.240 366 I C 2.331 178.407 176.117 -0.068 0.000 1.081 366 I CA 1.732 62.926 61.300 -0.177 0.000 1.353 366 I CB -1.689 36.197 38.000 -0.190 0.000 1.054 366 I HN 0.365 nan 8.210 nan 0.000 0.407 367 Y N 2.292 122.539 120.300 -0.088 0.000 2.102 367 Y HA -0.279 4.271 4.550 0.000 0.000 0.280 367 Y C 2.585 178.456 175.900 -0.049 0.000 1.178 367 Y CA 2.670 60.740 58.100 -0.049 0.000 1.146 367 Y CB -0.350 38.092 38.460 -0.031 0.000 0.968 367 Y HN 0.085 nan 8.280 nan 0.000 0.504 368 V N -2.155 117.767 119.914 0.014 0.000 3.078 368 V HA 0.205 4.325 4.120 -0.000 0.000 0.265 368 V C 1.521 177.551 176.094 -0.106 0.000 1.122 368 V CA 1.322 63.600 62.300 -0.036 0.000 1.141 368 V CB -0.754 31.083 31.823 0.024 0.000 0.735 368 V HN 0.783 nan 8.190 nan 0.000 0.498 369 G N -0.571 108.149 108.800 -0.134 0.000 2.143 369 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.175 369 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.175 369 G C -0.130 174.700 174.900 -0.116 0.000 1.004 369 G CA -0.003 45.028 45.100 -0.116 0.000 0.671 369 G HN 0.482 nan 8.290 nan 0.000 0.512 370 M N 1.349 120.816 119.600 -0.222 0.000 2.246 370 M HA 0.439 4.919 4.480 -0.000 0.000 0.350 370 M C 1.020 177.229 176.300 -0.152 0.000 1.406 370 M CA 0.548 55.620 55.300 -0.378 0.000 1.089 370 M CB 1.024 32.988 32.600 -1.060 0.000 1.782 370 M HN 0.484 nan 8.290 nan 0.000 0.457 371 A N 3.126 125.974 122.820 0.046 0.000 2.544 371 A HA 0.221 4.541 4.320 -0.000 0.000 0.301 371 A C 1.373 179.173 177.584 0.359 0.000 1.368 371 A CA -0.401 51.749 52.037 0.189 0.000 1.045 371 A CB -0.586 18.509 19.000 0.158 0.000 1.129 371 A HN 0.985 nan 8.150 nan 0.000 0.540 372 T N -0.386 114.388 114.554 0.366 0.000 3.025 372 T HA -0.169 4.181 4.350 -0.000 0.000 0.270 372 T C 0.941 175.699 174.700 0.097 0.000 1.126 372 T CA 1.442 63.656 62.100 0.189 0.000 1.105 372 T CB -0.319 68.607 68.868 0.097 0.000 0.884 372 T HN 0.725 nan 8.240 nan 0.000 0.522 373 D N 0.729 121.207 120.400 0.130 0.000 2.340 373 D HA -0.000 4.640 4.640 -0.000 0.000 0.220 373 D C 1.615 177.989 176.300 0.123 0.000 1.039 373 D CA 0.030 54.087 54.000 0.096 0.000 0.866 373 D CB -0.186 40.660 40.800 0.077 0.000 0.913 373 D HN 0.433 nan 8.370 nan 0.000 0.523 374 L N 0.786 122.131 121.223 0.203 0.000 2.607 374 L HA 0.182 4.522 4.340 -0.000 0.000 0.228 374 L C 0.202 177.257 176.870 0.308 0.000 1.123 374 L CA -0.098 54.898 54.840 0.260 0.000 0.890 374 L CB 0.929 43.190 42.059 0.336 0.000 1.103 374 L HN -0.154 nan 8.230 nan 0.000 0.468 375 V N 2.031 122.054 119.914 0.182 0.000 2.334 375 V HA 0.138 4.258 4.120 -0.000 0.000 0.267 375 V C 0.398 176.528 176.094 0.061 0.000 1.040 375 V CA -0.754 61.603 62.300 0.095 0.000 0.866 375 V CB 1.162 32.911 31.823 -0.123 0.000 1.019 375 V HN 0.045 nan 8.190 nan 0.000 0.468 376 L N 5.902 127.174 121.223 0.083 0.000 2.578 376 L HA 0.049 4.389 4.340 -0.000 0.000 0.279 376 L C 0.737 177.620 176.870 0.021 0.000 1.227 376 L CA 0.325 55.196 54.840 0.052 0.000 0.900 376 L CB -0.281 41.811 42.059 0.056 0.000 1.144 376 L HN 0.832 nan 8.230 nan 0.000 0.496 377 D N 1.402 121.810 120.400 0.014 0.000 2.384 377 D HA 0.018 4.658 4.640 -0.000 0.000 0.244 377 D C 0.684 176.984 176.300 0.000 0.000 1.251 377 D CA -0.416 53.584 54.000 -0.000 0.000 0.961 377 D CB 0.441 41.241 40.800 -0.001 0.000 1.116 377 D HN 0.454 nan 8.370 nan 0.000 0.484 378 D N -0.731 119.664 120.400 -0.007 0.000 2.158 378 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 378 D C 2.067 178.366 176.300 -0.001 0.000 0.995 378 D CA 2.112 56.108 54.000 -0.006 0.000 0.846 378 D CB -0.289 40.504 40.800 -0.012 0.000 0.941 378 D HN 0.537 nan 8.370 nan 0.000 0.456 379 S N 0.704 116.404 115.700 0.000 0.000 2.368 379 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 379 S C 1.769 176.373 174.600 0.007 0.000 1.029 379 S CA 0.718 58.920 58.200 0.003 0.000 0.988 379 S CB -0.191 63.011 63.200 0.002 0.000 0.838 379 S HN 0.233 nan 8.310 nan 0.000 0.462 380 K N 0.912 121.319 120.400 0.011 0.000 2.167 380 K HA 0.103 4.423 4.320 -0.000 0.000 0.203 380 K C 2.512 179.124 176.600 0.020 0.000 1.052 380 K CA 0.688 56.985 56.287 0.017 0.000 0.956 380 K CB -0.140 32.374 32.500 0.023 0.000 0.735 380 K HN 0.338 nan 8.250 nan 0.000 0.451 381 R N 0.837 121.348 120.500 0.018 0.000 2.066 381 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 381 R C 1.973 178.281 176.300 0.015 0.000 1.131 381 R CA 0.951 57.063 56.100 0.019 0.000 0.955 381 R CB -0.039 30.270 30.300 0.015 0.000 0.851 381 R HN 0.020 nan 8.270 nan 0.000 0.432 382 L N 0.721 121.949 121.223 0.009 0.000 2.141 382 L HA -0.020 4.320 4.340 -0.000 0.000 0.209 382 L C 2.419 179.294 176.870 0.009 0.000 1.094 382 L CA 1.856 56.700 54.840 0.007 0.000 0.763 382 L CB -1.104 40.957 42.059 0.004 0.000 0.908 382 L HN 0.279 nan 8.230 nan 0.000 0.437 383 A N -0.948 121.878 122.820 0.010 0.000 1.933 383 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 383 A C 2.460 180.051 177.584 0.012 0.000 1.175 383 A CA 1.713 53.755 52.037 0.010 0.000 0.628 383 A CB -0.411 18.596 19.000 0.011 0.000 0.814 383 A HN 0.365 nan 8.150 nan 0.000 0.444 384 K N -0.323 120.086 120.400 0.015 0.000 2.025 384 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 384 K C 2.288 178.897 176.600 0.015 0.000 1.049 384 K CA 1.274 57.571 56.287 0.017 0.000 0.933 384 K CB -0.172 32.342 32.500 0.023 0.000 0.714 384 K HN 0.464 nan 8.250 nan 0.000 0.438 385 R N 0.611 121.119 120.500 0.014 0.000 2.081 385 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 385 R C 2.464 178.770 176.300 0.010 0.000 1.131 385 R CA 1.437 57.545 56.100 0.012 0.000 0.960 385 R CB -0.234 30.073 30.300 0.011 0.000 0.856 385 R HN 0.175 nan 8.270 nan 0.000 0.436 386 K N 1.235 121.640 120.400 0.009 0.000 2.032 386 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 386 K C 2.141 178.746 176.600 0.008 0.000 1.048 386 K CA 1.140 57.431 56.287 0.007 0.000 0.927 386 K CB -0.125 32.378 32.500 0.006 0.000 0.712 386 K HN 0.127 nan 8.250 nan 0.000 0.441 387 L N 1.079 122.307 121.223 0.009 0.000 2.012 387 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 387 L C 2.348 179.223 176.870 0.009 0.000 1.073 387 L CA 1.568 56.413 54.840 0.009 0.000 0.748 387 L CB -0.276 41.789 42.059 0.010 0.000 0.891 387 L HN 0.347 nan 8.230 nan 0.000 0.431 388 I N -0.408 120.168 120.570 0.010 0.000 2.252 388 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 388 I C 2.403 178.525 176.117 0.009 0.000 1.102 388 I CA 1.267 62.573 61.300 0.010 0.000 1.385 388 I CB -0.223 37.784 38.000 0.012 0.000 1.064 388 I HN 0.311 nan 8.210 nan 0.000 0.414 389 E N 0.765 120.970 120.200 0.008 0.000 2.051 389 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 389 E C 2.054 178.657 176.600 0.006 0.000 0.991 389 E CA 1.337 57.741 56.400 0.007 0.000 0.799 389 E CB -0.110 29.594 29.700 0.007 0.000 0.748 389 E HN 0.533 nan 8.360 nan 0.000 0.449 390 E N 0.599 120.803 120.200 0.006 0.000 2.204 390 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 390 E C 1.826 178.429 176.600 0.005 0.000 0.989 390 E CA 0.439 56.842 56.400 0.005 0.000 0.824 390 E CB -0.033 29.670 29.700 0.005 0.000 0.756 390 E HN 0.139 nan 8.360 nan 0.000 0.477 391 N N 1.266 119.970 118.700 0.006 0.000 2.166 391 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 391 N C 1.333 176.846 175.510 0.006 0.000 1.019 391 N CA 0.722 53.775 53.050 0.006 0.000 0.856 391 N CB -0.148 38.344 38.487 0.007 0.000 0.993 391 N HN 0.055 nan 8.380 nan 0.000 0.426 392 R N 1.339 121.843 120.500 0.006 0.000 2.417 392 R HA -0.130 4.210 4.340 -0.000 0.000 0.220 392 R C 1.129 177.432 176.300 0.005 0.000 1.128 392 R CA 0.621 56.724 56.100 0.006 0.000 1.048 392 R CB -0.268 30.036 30.300 0.006 0.000 0.835 392 R HN 0.575 nan 8.270 nan 0.000 0.483 393 E N 0.943 121.145 120.200 0.005 0.000 2.533 393 E HA -0.174 4.176 4.350 -0.000 0.000 0.201 393 E C 0.603 177.205 176.600 0.004 0.000 1.097 393 E CA 0.678 57.080 56.400 0.004 0.000 0.887 393 E CB 0.051 29.754 29.700 0.004 0.000 0.855 393 E HN 0.289 nan 8.360 nan 0.000 0.540 394 K N 0.447 120.850 120.400 0.004 0.000 2.283 394 K HA -0.040 4.280 4.320 -0.000 0.000 0.202 394 K C 2.102 178.704 176.600 0.004 0.000 1.048 394 K CA 0.482 56.772 56.287 0.004 0.000 0.948 394 K CB 0.019 32.522 32.500 0.005 0.000 0.742 394 K HN 0.013 nan 8.250 nan 0.000 0.458 395 R N 1.210 121.712 120.500 0.004 0.000 2.094 395 R HA -0.104 4.236 4.340 -0.000 0.000 0.239 395 R C 2.092 178.394 176.300 0.003 0.000 1.137 395 R CA 1.573 57.676 56.100 0.004 0.000 0.943 395 R CB -0.445 29.858 30.300 0.004 0.000 0.850 395 R HN 0.276 nan 8.270 nan 0.000 0.433 396 R N 0.025 120.527 120.500 0.003 0.000 2.152 396 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 396 R C 2.376 178.677 176.300 0.003 0.000 1.117 396 R CA 1.127 57.228 56.100 0.003 0.000 0.981 396 R CB -0.178 30.124 30.300 0.003 0.000 0.870 396 R HN 0.246 nan 8.270 nan 0.000 0.451 397 R N 0.603 121.105 120.500 0.003 0.000 2.073 397 R HA -0.063 4.277 4.340 -0.000 0.000 0.229 397 R C 2.053 178.355 176.300 0.003 0.000 1.120 397 R CA 0.963 57.065 56.100 0.003 0.000 0.967 397 R CB -0.149 30.153 30.300 0.003 0.000 0.862 397 R HN 0.318 nan 8.270 nan 0.000 0.436 398 E N 1.105 121.307 120.200 0.003 0.000 2.086 398 E HA -0.227 4.123 4.350 -0.000 0.000 0.200 398 E C 1.689 178.291 176.600 0.003 0.000 1.012 398 E CA 1.496 57.898 56.400 0.003 0.000 0.812 398 E CB 0.005 29.707 29.700 0.003 0.000 0.743 398 E HN 0.441 nan 8.360 nan 0.000 0.453 399 E N 0.295 120.496 120.200 0.003 0.000 2.418 399 E HA -0.087 4.263 4.350 -0.000 0.000 0.197 399 E C 1.983 178.584 176.600 0.002 0.000 1.026 399 E CA 0.109 56.510 56.400 0.002 0.000 0.862 399 E CB 0.133 29.834 29.700 0.002 0.000 0.799 399 E HN 0.222 nan 8.360 nan 0.000 0.518 400 L N 1.224 122.448 121.223 0.002 0.000 2.307 400 L HA -0.048 4.292 4.340 -0.000 0.000 0.211 400 L C 1.686 178.557 176.870 0.002 0.000 1.099 400 L CA 1.270 56.111 54.840 0.002 0.000 0.816 400 L CB -0.186 41.874 42.059 0.002 0.000 0.952 400 L HN 0.059 nan 8.230 nan 0.000 0.455 401 E N 0.403 120.604 120.200 0.002 0.000 2.026 401 E HA -0.168 4.182 4.350 -0.000 0.000 0.206 401 E C 0.286 176.887 176.600 0.002 0.000 1.028 401 E CA 1.161 57.562 56.400 0.002 0.000 0.845 401 E CB 0.151 29.852 29.700 0.002 0.000 0.772 401 E HN 0.198 nan 8.360 nan 0.000 0.462 402 K N 0.000 120.401 120.400 0.002 0.000 2.780 402 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 402 K CA 0.000 56.288 56.287 0.002 0.000 0.838 402 K CB 0.000 32.501 32.500 0.002 0.000 1.064 402 K HN 0.000 nan 8.250 nan 0.000 0.543