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 1gk4_1_B DATA FIRST_RESID 328 DATA SEQUENCE CEVDALKGTN ESLERQMREM EENFAVEAAN YQDTIGRLQD EIQNMKEEMA DATA SEQUENCE RHLREYQDLL NVKMALDIEI ATYRKLLEG 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 328 C HA 0.000 nan 4.460 nan 0.000 0.325 328 C C 0.000 174.990 174.990 -0.000 0.000 1.270 328 C CA 0.000 59.018 59.018 0.000 0.000 1.963 328 C CB 0.000 27.740 27.740 0.000 0.000 2.134 329 E N -0.240 119.960 120.200 -0.000 0.000 2.318 329 E HA 0.010 4.360 4.350 -0.000 0.000 0.180 329 E C 0.684 177.284 176.600 -0.000 0.000 0.931 329 E CA 0.610 57.010 56.400 -0.000 0.000 1.396 329 E CB 0.687 30.387 29.700 -0.000 0.000 2.229 329 E HN 0.408 nan 8.360 nan 0.000 0.855 330 V N 0.528 120.442 119.914 -0.000 0.000 3.523 330 V HA 0.097 4.217 4.120 -0.000 0.000 0.255 330 V C 0.942 177.036 176.094 0.000 0.000 1.226 330 V CA 1.176 63.476 62.300 0.000 0.000 1.092 330 V CB 0.494 32.317 31.823 0.000 0.000 0.817 330 V HN 0.047 nan 8.190 nan 0.000 0.458 331 D N 0.893 121.293 120.400 0.000 0.000 2.271 331 D HA 0.127 4.767 4.640 -0.000 0.000 0.206 331 D C 2.088 178.388 176.300 0.000 0.000 0.967 331 D CA 1.280 55.281 54.000 0.000 0.000 0.867 331 D CB 0.215 41.016 40.800 0.000 0.000 0.960 331 D HN 0.540 nan 8.370 nan 0.000 0.509 332 A N 0.881 123.701 122.820 0.000 0.000 1.897 332 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 332 A C 2.308 179.892 177.584 -0.000 0.000 1.181 332 A CA 0.666 52.703 52.037 0.000 0.000 0.620 332 A CB -0.580 18.420 19.000 -0.000 0.000 0.821 332 A HN 0.131 nan 8.150 nan 0.000 0.443 333 L N -0.716 120.507 121.223 -0.000 0.000 2.044 333 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 333 L C 2.478 179.348 176.870 0.000 0.000 1.075 333 L CA 1.124 55.963 54.840 -0.000 0.000 0.747 333 L CB -0.421 41.638 42.059 -0.000 0.000 0.903 333 L HN 0.244 nan 8.230 nan 0.000 0.435 334 K N 0.279 120.679 120.400 0.000 0.000 2.152 334 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 334 K C 1.961 178.561 176.600 0.001 0.000 1.048 334 K CA 1.397 57.684 56.287 0.001 0.000 0.933 334 K CB -0.461 32.039 32.500 0.001 0.000 0.721 334 K HN 0.427 nan 8.250 nan 0.000 0.447 335 G N 0.565 109.365 108.800 0.001 0.000 2.424 335 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.214 335 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.214 335 G C 1.572 176.473 174.900 0.001 0.000 1.202 335 G CA 1.049 46.149 45.100 0.001 0.000 0.793 335 G HN 0.204 nan 8.290 nan 0.000 0.534 336 T N 1.700 116.254 114.554 0.000 0.000 2.652 336 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 336 T C 2.390 177.090 174.700 0.000 0.000 1.039 336 T CA 1.520 63.620 62.100 0.000 0.000 1.153 336 T CB -0.372 68.495 68.868 -0.000 0.000 0.863 336 T HN 0.179 nan 8.240 nan 0.000 0.428 337 N N 0.918 119.618 118.700 0.000 0.000 2.036 337 N HA -0.111 4.629 4.740 -0.000 0.000 0.195 337 N C 1.896 177.407 175.510 0.001 0.000 1.037 337 N CA 1.236 54.286 53.050 0.000 0.000 0.855 337 N CB -0.475 38.012 38.487 0.000 0.000 1.033 337 N HN 0.348 nan 8.380 nan 0.000 0.423 338 E N 0.035 120.236 120.200 0.001 0.000 2.204 338 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 338 E C 1.892 178.493 176.600 0.002 0.000 0.990 338 E CA 0.532 56.934 56.400 0.002 0.000 0.821 338 E CB -0.265 29.436 29.700 0.002 0.000 0.750 338 E HN 0.227 nan 8.360 nan 0.000 0.477 339 S N -0.722 114.979 115.700 0.002 0.000 2.335 339 S HA -0.080 4.390 4.470 -0.000 0.000 0.217 339 S C 1.841 176.443 174.600 0.002 0.000 1.032 339 S CA 0.966 59.168 58.200 0.002 0.000 0.985 339 S CB -0.324 62.877 63.200 0.002 0.000 0.896 339 S HN 0.254 nan 8.310 nan 0.000 0.445 340 L N 1.393 122.616 121.223 0.001 0.000 1.971 340 L HA -0.173 4.167 4.340 -0.000 0.000 0.215 340 L C 2.762 179.633 176.870 0.002 0.000 1.072 340 L CA 2.200 57.041 54.840 0.001 0.000 0.758 340 L CB -0.771 41.288 42.059 -0.001 0.000 0.889 340 L HN 0.488 nan 8.230 nan 0.000 0.433 341 E N -0.169 120.032 120.200 0.002 0.000 2.208 341 E HA -0.301 4.049 4.350 -0.000 0.000 0.202 341 E C 2.342 178.945 176.600 0.005 0.000 1.014 341 E CA 1.405 57.807 56.400 0.003 0.000 0.819 341 E CB 0.042 29.744 29.700 0.003 0.000 0.735 341 E HN 0.260 nan 8.360 nan 0.000 0.469 342 R N -0.280 120.224 120.500 0.006 0.000 2.175 342 R HA 0.003 4.343 4.340 -0.000 0.000 0.202 342 R C 2.151 178.457 176.300 0.009 0.000 1.018 342 R CA 0.522 56.627 56.100 0.007 0.000 1.029 342 R CB 0.073 30.377 30.300 0.007 0.000 0.959 342 R HN 0.213 nan 8.270 nan 0.000 0.480 343 Q N 0.202 120.007 119.800 0.008 0.000 2.061 343 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 343 Q C 2.135 178.142 176.000 0.011 0.000 0.984 343 Q CA 2.103 57.911 55.803 0.009 0.000 0.846 343 Q CB 0.027 28.768 28.738 0.005 0.000 0.902 343 Q HN 0.314 nan 8.270 nan 0.000 0.421 344 M N -0.506 119.099 119.600 0.008 0.000 2.117 344 M HA -0.194 4.286 4.480 -0.000 0.000 0.262 344 M C 2.286 178.596 176.300 0.017 0.000 1.065 344 M CA 1.321 56.626 55.300 0.009 0.000 1.114 344 M CB -0.230 32.372 32.600 0.004 0.000 1.361 344 M HN 0.113 nan 8.290 nan 0.000 0.408 345 R N 0.509 121.019 120.500 0.016 0.000 2.117 345 R HA -0.246 4.094 4.340 -0.000 0.000 0.243 345 R C 1.876 178.191 176.300 0.026 0.000 1.143 345 R CA 2.151 58.263 56.100 0.020 0.000 0.968 345 R CB -0.135 30.174 30.300 0.015 0.000 0.863 345 R HN 0.381 nan 8.270 nan 0.000 0.444 346 E N 0.482 120.696 120.200 0.024 0.000 2.001 346 E HA -0.213 4.136 4.350 -0.000 0.000 0.195 346 E C 2.032 178.658 176.600 0.044 0.000 1.002 346 E CA 1.983 58.401 56.400 0.029 0.000 0.819 346 E CB -0.212 29.502 29.700 0.024 0.000 0.769 346 E HN 0.294 nan 8.360 nan 0.000 0.454 347 M N 0.236 119.862 119.600 0.043 0.000 2.110 347 M HA -0.269 4.211 4.480 -0.000 0.000 0.257 347 M C 2.434 178.793 176.300 0.098 0.000 1.071 347 M CA 2.217 57.553 55.300 0.061 0.000 1.096 347 M CB -0.610 32.006 32.600 0.027 0.000 1.300 347 M HN 0.219 nan 8.290 nan 0.000 0.411 348 E N 0.083 120.327 120.200 0.074 0.000 2.068 348 E HA -0.307 4.043 4.350 -0.000 0.000 0.207 348 E C 1.874 178.539 176.600 0.109 0.000 1.032 348 E CA 2.115 58.572 56.400 0.094 0.000 0.839 348 E CB -0.127 29.608 29.700 0.058 0.000 0.758 348 E HN 0.389 nan 8.360 nan 0.000 0.457 349 E N 0.722 120.966 120.200 0.073 0.000 2.051 349 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 349 E C 1.475 178.112 176.600 0.061 0.000 0.991 349 E CA 2.012 58.445 56.400 0.055 0.000 0.799 349 E CB -0.189 29.532 29.700 0.036 0.000 0.748 349 E HN 0.298 nan 8.360 nan 0.000 0.449 350 N N -1.074 117.673 118.700 0.079 0.000 2.058 350 N HA -0.140 4.599 4.740 -0.000 0.000 0.191 350 N C 1.655 177.233 175.510 0.113 0.000 1.037 350 N CA 1.068 54.166 53.050 0.080 0.000 0.848 350 N CB -0.361 38.179 38.487 0.088 0.000 1.021 350 N HN 0.119 nan 8.380 nan 0.000 0.422 351 F N 2.230 122.196 119.950 0.028 0.000 2.126 351 F HA -0.142 4.385 4.527 0.000 0.000 0.299 351 F C 2.333 178.162 175.800 0.047 0.000 1.096 351 F CA 1.081 59.109 58.000 0.047 0.000 1.255 351 F CB -0.607 38.421 39.000 0.047 0.000 0.997 351 F HN -0.008 nan 8.300 nan 0.000 0.479 352 A N -0.243 122.606 122.820 0.049 0.000 1.884 352 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 352 A C 2.422 179.934 177.584 -0.121 0.000 1.197 352 A CA 2.476 54.491 52.037 -0.037 0.000 0.637 352 A CB -1.509 17.508 19.000 0.028 0.000 0.827 352 A HN 0.285 nan 8.150 nan 0.000 0.450 353 V N -0.272 119.588 119.914 -0.089 0.000 2.358 353 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 353 V C 2.550 178.542 176.094 -0.169 0.000 1.047 353 V CA 2.364 64.603 62.300 -0.102 0.000 1.035 353 V CB -0.524 31.260 31.823 -0.065 0.000 0.658 353 V HN 0.802 nan 8.190 nan 0.000 0.452 354 E N 0.157 120.231 120.200 -0.210 0.000 2.038 354 E HA -0.254 4.095 4.350 -0.000 0.000 0.195 354 E C 2.231 178.635 176.600 -0.327 0.000 1.000 354 E CA 1.614 57.839 56.400 -0.293 0.000 0.803 354 E CB -0.290 29.296 29.700 -0.190 0.000 0.750 354 E HN 0.550 nan 8.360 nan 0.000 0.448 355 A N 1.225 123.780 122.820 -0.443 0.000 1.908 355 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 355 A C 2.426 179.947 177.584 -0.105 0.000 1.181 355 A CA 2.068 53.940 52.037 -0.275 0.000 0.627 355 A CB -0.915 17.705 19.000 -0.632 0.000 0.818 355 A HN 0.454 nan 8.150 nan 0.000 0.445 356 A N 0.208 122.937 122.820 -0.151 0.000 1.908 356 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 356 A C 1.928 179.466 177.584 -0.078 0.000 1.181 356 A CA 1.899 53.883 52.037 -0.088 0.000 0.627 356 A CB -0.589 18.359 19.000 -0.086 0.000 0.818 356 A HN 0.579 nan 8.150 nan 0.000 0.445 357 N N -1.577 117.042 118.700 -0.134 0.000 2.300 357 N HA -0.076 4.664 4.740 -0.000 0.000 0.179 357 N C 1.476 176.918 175.510 -0.112 0.000 1.016 357 N CA 1.141 54.103 53.050 -0.147 0.000 0.876 357 N CB -0.482 37.870 38.487 -0.224 0.000 0.979 357 N HN 0.571 nan 8.380 nan 0.000 0.432 358 Y N 2.166 122.411 120.300 -0.091 0.000 2.165 358 Y HA -0.129 4.421 4.550 -0.000 0.000 0.286 358 Y C 2.427 178.297 175.900 -0.050 0.000 1.155 358 Y CA 1.247 59.307 58.100 -0.067 0.000 1.164 358 Y CB -0.422 37.989 38.460 -0.081 0.000 0.978 358 Y HN 0.171 nan 8.280 nan 0.000 0.513 359 Q N -0.472 119.397 119.800 0.114 0.000 2.224 359 Q HA -0.172 4.168 4.340 -0.000 0.000 0.203 359 Q C 1.476 177.493 176.000 0.029 0.000 0.970 359 Q CA 1.353 57.188 55.803 0.053 0.000 0.865 359 Q CB -0.100 28.652 28.738 0.024 0.000 0.922 359 Q HN 0.458 nan 8.270 nan 0.000 0.445 360 D N -0.103 120.305 120.400 0.012 0.000 2.123 360 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 360 D C 1.836 178.140 176.300 0.006 0.000 0.976 360 D CA 1.337 55.335 54.000 -0.002 0.000 0.831 360 D CB -0.271 40.516 40.800 -0.023 0.000 0.974 360 D HN 0.126 nan 8.370 nan 0.000 0.469 361 T N 1.334 115.897 114.554 0.015 0.000 2.643 361 T HA -0.097 4.253 4.350 -0.000 0.000 0.264 361 T C 2.245 176.964 174.700 0.032 0.000 1.045 361 T CA 0.699 62.814 62.100 0.024 0.000 1.155 361 T CB -0.384 68.511 68.868 0.044 0.000 0.863 361 T HN 0.118 nan 8.240 nan 0.000 0.420 362 I N 1.206 121.805 120.570 0.048 0.000 2.145 362 I HA -0.224 3.946 4.170 -0.000 0.000 0.244 362 I C 2.844 178.974 176.117 0.021 0.000 1.075 362 I CA 1.559 62.880 61.300 0.036 0.000 1.332 362 I CB -0.778 37.245 38.000 0.037 0.000 1.033 362 I HN 0.356 nan 8.210 nan 0.000 0.410 363 G N 0.205 109.016 108.800 0.017 0.000 2.418 363 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 363 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 363 G C 1.761 176.665 174.900 0.007 0.000 1.158 363 G CA 0.711 45.817 45.100 0.009 0.000 0.771 363 G HN 0.296 nan 8.290 nan 0.000 0.545 364 R N -0.603 119.901 120.500 0.007 0.000 2.081 364 R HA -0.026 4.314 4.340 -0.000 0.000 0.235 364 R C 2.381 178.684 176.300 0.006 0.000 1.131 364 R CA 1.037 57.140 56.100 0.004 0.000 0.960 364 R CB -0.284 30.017 30.300 0.002 0.000 0.856 364 R HN 0.295 nan 8.270 nan 0.000 0.436 365 L N 1.091 122.320 121.223 0.010 0.000 2.093 365 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 365 L C 2.342 179.217 176.870 0.007 0.000 1.085 365 L CA 1.654 56.500 54.840 0.010 0.000 0.755 365 L CB -0.724 41.343 42.059 0.015 0.000 0.904 365 L HN 0.237 nan 8.230 nan 0.000 0.435 366 Q N -0.845 118.959 119.800 0.007 0.000 2.079 366 Q HA -0.193 4.147 4.340 -0.000 0.000 0.200 366 Q C 1.756 177.757 176.000 0.002 0.000 0.974 366 Q CA 1.428 57.234 55.803 0.004 0.000 0.840 366 Q CB -0.119 28.622 28.738 0.004 0.000 0.898 366 Q HN 0.448 nan 8.270 nan 0.000 0.430 367 D N 0.704 121.105 120.400 0.002 0.000 2.144 367 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 367 D C 1.548 177.847 176.300 -0.001 0.000 0.984 367 D CA 1.048 55.047 54.000 -0.000 0.000 0.834 367 D CB 0.024 40.824 40.800 -0.001 0.000 0.955 367 D HN 0.324 nan 8.370 nan 0.000 0.465 368 E N 0.091 120.292 120.200 0.001 0.000 2.072 368 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 368 E C 2.350 178.950 176.600 0.000 0.000 0.985 368 E CA 0.317 56.718 56.400 0.001 0.000 0.801 368 E CB 0.066 29.768 29.700 0.003 0.000 0.750 368 E HN 0.296 nan 8.360 nan 0.000 0.452 369 I N 0.990 121.561 120.570 0.001 0.000 2.286 369 I HA -0.286 3.883 4.170 -0.000 0.000 0.248 369 I C 2.627 178.743 176.117 -0.002 0.000 1.115 369 I CA 0.952 62.252 61.300 0.001 0.000 1.392 369 I CB -0.143 37.858 38.000 0.002 0.000 1.065 369 I HN 0.117 nan 8.210 nan 0.000 0.418 370 Q N 1.591 121.389 119.800 -0.003 0.000 2.046 370 Q HA -0.187 4.153 4.340 -0.000 0.000 0.200 370 Q C 1.736 177.730 176.000 -0.010 0.000 0.975 370 Q CA 1.972 57.771 55.803 -0.006 0.000 0.836 370 Q CB -0.413 28.322 28.738 -0.005 0.000 0.896 370 Q HN 0.514 nan 8.270 nan 0.000 0.428 371 N N -0.953 117.741 118.700 -0.010 0.000 2.104 371 N HA -0.171 4.569 4.740 -0.000 0.000 0.190 371 N C 1.809 177.308 175.510 -0.019 0.000 1.024 371 N CA 1.447 54.488 53.050 -0.015 0.000 0.853 371 N CB -0.166 38.314 38.487 -0.011 0.000 1.008 371 N HN 0.277 nan 8.380 nan 0.000 0.424 372 M N 1.030 120.623 119.600 -0.011 0.000 2.132 372 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 372 M C 2.012 178.304 176.300 -0.013 0.000 1.065 372 M CA 1.437 56.733 55.300 -0.007 0.000 1.122 372 M CB -0.043 32.559 32.600 0.004 0.000 1.365 372 M HN 0.035 nan 8.290 nan 0.000 0.411 373 K N 0.081 120.475 120.400 -0.011 0.000 2.063 373 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 373 K C 1.821 178.407 176.600 -0.024 0.000 1.048 373 K CA 1.584 57.864 56.287 -0.012 0.000 0.928 373 K CB -0.171 32.324 32.500 -0.009 0.000 0.713 373 K HN 0.428 nan 8.250 nan 0.000 0.442 374 E N 0.571 120.752 120.200 -0.031 0.000 2.031 374 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 374 E C 2.088 178.640 176.600 -0.081 0.000 0.994 374 E CA 1.154 57.528 56.400 -0.044 0.000 0.800 374 E CB 0.017 29.694 29.700 -0.039 0.000 0.752 374 E HN 0.297 nan 8.360 nan 0.000 0.447 375 E N 0.523 120.662 120.200 -0.103 0.000 2.085 375 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 375 E C 2.094 178.530 176.600 -0.272 0.000 0.994 375 E CA 1.229 57.501 56.400 -0.212 0.000 0.801 375 E CB -0.010 29.595 29.700 -0.159 0.000 0.743 375 E HN 0.241 nan 8.360 nan 0.000 0.453 376 M N 0.174 119.721 119.600 -0.088 0.000 2.117 376 M HA -0.170 4.310 4.480 -0.000 0.000 0.262 376 M C 2.490 178.789 176.300 -0.002 0.000 1.065 376 M CA 1.468 56.774 55.300 0.010 0.000 1.114 376 M CB -0.275 32.342 32.600 0.027 0.000 1.361 376 M HN 0.207 nan 8.290 nan 0.000 0.408 377 A N 0.549 123.351 122.820 -0.030 0.000 1.865 377 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 377 A C 2.199 179.775 177.584 -0.014 0.000 1.191 377 A CA 2.026 54.055 52.037 -0.014 0.000 0.623 377 A CB -0.863 18.125 19.000 -0.020 0.000 0.826 377 A HN 0.482 nan 8.150 nan 0.000 0.444 378 R N -1.004 119.452 120.500 -0.073 0.000 2.083 378 R HA -0.227 4.113 4.340 -0.000 0.000 0.237 378 R C 2.028 178.329 176.300 0.002 0.000 1.137 378 R CA 2.148 58.205 56.100 -0.072 0.000 0.951 378 R CB -0.567 29.640 30.300 -0.154 0.000 0.851 378 R HN 0.794 nan 8.270 nan 0.000 0.434 379 H N -0.460 118.627 119.070 0.028 0.000 2.387 379 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 379 H C 1.965 177.336 175.328 0.072 0.000 1.090 379 H CA 1.184 57.257 56.048 0.042 0.000 1.332 379 H CB 0.103 29.879 29.762 0.023 0.000 1.386 379 H HN 0.145 nan 8.280 nan 0.000 0.516 380 L N 0.825 122.152 121.223 0.172 0.000 2.141 380 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 380 L C 2.123 179.094 176.870 0.168 0.000 1.094 380 L CA 1.303 56.229 54.840 0.143 0.000 0.763 380 L CB -0.204 41.898 42.059 0.071 0.000 0.908 380 L HN -0.017 nan 8.230 nan 0.000 0.437 381 R N -0.156 120.413 120.500 0.116 0.000 2.062 381 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 381 R C 2.162 178.521 176.300 0.098 0.000 1.136 381 R CA 1.734 57.887 56.100 0.088 0.000 0.948 381 R CB -0.381 29.949 30.300 0.051 0.000 0.845 381 R HN 0.421 nan 8.270 nan 0.000 0.430 382 E N -0.852 119.416 120.200 0.112 0.000 2.097 382 E HA -0.288 4.062 4.350 -0.000 0.000 0.196 382 E C 1.697 178.356 176.600 0.099 0.000 1.000 382 E CA 1.631 58.091 56.400 0.099 0.000 0.804 382 E CB -0.262 29.516 29.700 0.129 0.000 0.740 382 E HN 0.375 nan 8.360 nan 0.000 0.454 383 Y N 1.412 121.735 120.300 0.038 0.000 2.224 383 Y HA -0.270 4.280 4.550 -0.000 0.000 0.289 383 Y C 2.349 178.258 175.900 0.014 0.000 1.146 383 Y CA 1.651 59.764 58.100 0.022 0.000 1.182 383 Y CB 0.031 38.504 38.460 0.023 0.000 0.983 383 Y HN -0.045 nan 8.280 nan 0.000 0.524 384 Q N 0.685 120.538 119.800 0.088 0.000 2.046 384 Q HA -0.172 4.168 4.340 -0.000 0.000 0.200 384 Q C 1.884 177.842 176.000 -0.069 0.000 0.975 384 Q CA 2.071 57.881 55.803 0.012 0.000 0.836 384 Q CB -0.410 28.374 28.738 0.077 0.000 0.896 384 Q HN 0.547 nan 8.270 nan 0.000 0.428 385 D N -0.331 120.044 120.400 -0.042 0.000 2.092 385 D HA -0.185 4.455 4.640 -0.000 0.000 0.193 385 D C 1.880 178.126 176.300 -0.091 0.000 0.994 385 D CA 1.090 55.061 54.000 -0.048 0.000 0.828 385 D CB -0.250 40.536 40.800 -0.023 0.000 0.963 385 D HN 0.187 nan 8.370 nan 0.000 0.450 386 L N 1.062 122.207 121.223 -0.129 0.000 2.012 386 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 386 L C 2.268 179.008 176.870 -0.217 0.000 1.073 386 L CA 1.336 56.078 54.840 -0.164 0.000 0.748 386 L CB -0.785 41.161 42.059 -0.189 0.000 0.891 386 L HN 0.001 nan 8.230 nan 0.000 0.431 387 L N -0.098 120.921 121.223 -0.340 0.000 2.131 387 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 387 L C 2.193 178.974 176.870 -0.149 0.000 1.092 387 L CA 1.658 56.320 54.840 -0.296 0.000 0.759 387 L CB -0.977 40.867 42.059 -0.359 0.000 0.903 387 L HN 0.397 nan 8.230 nan 0.000 0.435 388 N N -0.639 117.992 118.700 -0.115 0.000 2.106 388 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 388 N C 1.906 177.376 175.510 -0.066 0.000 1.029 388 N CA 1.719 54.726 53.050 -0.070 0.000 0.848 388 N CB -0.602 37.855 38.487 -0.050 0.000 1.007 388 N HN 0.275 nan 8.380 nan 0.000 0.423 389 V N 2.120 121.991 119.914 -0.071 0.000 2.332 389 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 389 V C 2.541 178.598 176.094 -0.062 0.000 1.055 389 V CA 1.399 63.663 62.300 -0.060 0.000 1.038 389 V CB -0.438 31.351 31.823 -0.056 0.000 0.651 389 V HN 0.332 nan 8.190 nan 0.000 0.450 390 K N -0.043 120.311 120.400 -0.076 0.000 2.057 390 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 390 K C 2.103 178.668 176.600 -0.058 0.000 1.050 390 K CA 1.751 57.998 56.287 -0.067 0.000 0.935 390 K CB -0.222 32.230 32.500 -0.081 0.000 0.715 390 K HN 0.429 nan 8.250 nan 0.000 0.439 391 M N 0.136 119.701 119.600 -0.059 0.000 2.175 391 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 391 M C 2.404 178.674 176.300 -0.051 0.000 1.063 391 M CA 1.469 56.740 55.300 -0.049 0.000 1.119 391 M CB -0.376 32.198 32.600 -0.043 0.000 1.377 391 M HN 0.148 nan 8.290 nan 0.000 0.415 392 A N 0.579 123.368 122.820 -0.053 0.000 1.902 392 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 392 A C 2.046 179.587 177.584 -0.071 0.000 1.181 392 A CA 1.300 53.303 52.037 -0.057 0.000 0.623 392 A CB -0.598 18.372 19.000 -0.051 0.000 0.818 392 A HN 0.318 nan 8.150 nan 0.000 0.443 393 L N 0.234 121.418 121.223 -0.065 0.000 1.994 393 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 393 L C 2.034 178.857 176.870 -0.079 0.000 1.071 393 L CA 2.010 56.807 54.840 -0.071 0.000 0.745 393 L CB -1.131 40.897 42.059 -0.051 0.000 0.892 393 L HN 0.347 nan 8.230 nan 0.000 0.431 394 D N -0.327 120.037 120.400 -0.061 0.000 2.137 394 D HA -0.238 4.402 4.640 -0.000 0.000 0.189 394 D C 2.345 178.604 176.300 -0.069 0.000 0.998 394 D CA 1.609 55.577 54.000 -0.053 0.000 0.839 394 D CB -0.229 40.547 40.800 -0.040 0.000 0.962 394 D HN 0.265 nan 8.370 nan 0.000 0.446 395 I N 0.920 121.448 120.570 -0.070 0.000 2.053 395 I HA -0.337 3.833 4.170 -0.000 0.000 0.236 395 I C 2.554 178.597 176.117 -0.124 0.000 1.038 395 I CA 1.685 62.938 61.300 -0.078 0.000 1.304 395 I CB -0.443 37.515 38.000 -0.069 0.000 1.023 395 I HN 0.113 nan 8.210 nan 0.000 0.395 396 E N 1.112 121.211 120.200 -0.169 0.000 2.169 396 E HA -0.270 4.079 4.350 -0.000 0.000 0.202 396 E C 2.223 178.580 176.600 -0.406 0.000 1.016 396 E CA 1.679 57.893 56.400 -0.310 0.000 0.817 396 E CB -0.108 29.407 29.700 -0.309 0.000 0.736 396 E HN 0.505 nan 8.360 nan 0.000 0.462 397 I N 0.480 120.913 120.570 -0.229 0.000 2.202 397 I HA -0.239 3.930 4.170 -0.000 0.000 0.242 397 I C 2.616 178.689 176.117 -0.073 0.000 1.091 397 I CA 0.854 62.072 61.300 -0.136 0.000 1.368 397 I CB -0.452 37.515 38.000 -0.055 0.000 1.058 397 I HN 0.216 nan 8.210 nan 0.000 0.410 398 A N 0.546 123.327 122.820 -0.064 0.000 1.927 398 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 398 A C 2.341 179.917 177.584 -0.013 0.000 1.185 398 A CA 2.750 54.770 52.037 -0.029 0.000 0.639 398 A CB -1.213 17.768 19.000 -0.032 0.000 0.820 398 A HN 0.420 nan 8.150 nan 0.000 0.451 399 T N -1.050 113.473 114.554 -0.052 0.000 2.614 399 T HA -0.157 4.193 4.350 -0.000 0.000 0.263 399 T C 1.750 176.524 174.700 0.123 0.000 1.055 399 T CA 1.675 63.770 62.100 -0.007 0.000 1.162 399 T CB -0.525 68.293 68.868 -0.083 0.000 0.863 399 T HN 0.494 nan 8.240 nan 0.000 0.414 400 Y N 1.334 121.632 120.300 -0.003 0.000 2.365 400 Y HA -0.007 4.543 4.550 -0.000 0.000 0.287 400 Y C 2.442 178.340 175.900 -0.002 0.000 1.162 400 Y CA 0.368 58.467 58.100 -0.003 0.000 1.260 400 Y CB -0.600 37.859 38.460 -0.003 0.000 0.976 400 Y HN 0.130 nan 8.280 nan 0.000 0.548 401 R N 0.792 121.381 120.500 0.149 0.000 2.297 401 R HA -0.031 4.309 4.340 -0.000 0.000 0.197 401 R C 2.046 178.381 176.300 0.058 0.000 0.943 401 R CA 0.573 56.723 56.100 0.084 0.000 1.038 401 R CB 0.164 30.497 30.300 0.055 0.000 0.957 401 R HN 0.427 nan 8.270 nan 0.000 0.484 402 K N -0.566 119.872 120.400 0.065 0.000 2.244 402 K HA 0.081 4.401 4.320 -0.000 0.000 0.200 402 K C 1.198 177.827 176.600 0.048 0.000 1.052 402 K CA 0.351 56.664 56.287 0.045 0.000 0.980 402 K CB 0.025 32.547 32.500 0.036 0.000 0.838 402 K HN 0.090 nan 8.250 nan 0.000 0.481 403 L N 1.641 122.907 121.223 0.072 0.000 2.737 403 L HA 0.085 4.425 4.340 -0.000 0.000 0.246 403 L C 1.420 178.308 176.870 0.029 0.000 1.153 403 L CA 0.310 55.184 54.840 0.056 0.000 0.920 403 L CB -0.182 41.928 42.059 0.085 0.000 1.090 403 L HN 0.345 nan 8.230 nan 0.000 0.430 404 L N -1.171 120.070 121.223 0.030 0.000 2.806 404 L HA 0.104 4.444 4.340 -0.000 0.000 0.242 404 L C 1.125 178.003 176.870 0.014 0.000 1.068 404 L CA 0.099 54.948 54.840 0.015 0.000 0.923 404 L CB 0.577 42.646 42.059 0.018 0.000 1.364 404 L HN 0.073 nan 8.230 nan 0.000 0.511 405 E N 1.870 122.082 120.200 0.020 0.000 2.467 405 E HA 0.372 4.722 4.350 -0.000 0.000 0.321 405 E C 0.305 176.913 176.600 0.012 0.000 1.388 405 E CA 0.570 56.979 56.400 0.015 0.000 1.508 405 E CB -0.818 28.892 29.700 0.017 0.000 1.250 405 E HN 0.372 nan 8.360 nan 0.000 0.500 406 G N 0.000 108.805 108.800 0.009 0.000 5.446 406 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 406 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 406 G CA 0.000 45.104 45.100 0.007 0.000 0.502 406 G HN 0.000 nan 8.290 nan 0.000 0.925