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 1k79_1_D DATA FIRST_RESID 333 DATA SEQUENCE GPIQLWQFLL ELLTDKSCQS FISWTGDGWE FKLSDPDEVA RRWGKRKNKP DATA SEQUENCE KMNYEKLSRG LRYYYDKNII HKTAGKRYVY RFVCDLQSLL GYTPEELHAM DATA SEQUENCE LDVK 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 333 G HA2 0.000 nan 3.960 nan 0.000 0.244 333 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 333 G C 0.000 174.912 174.900 0.020 0.000 0.946 333 G CA 0.000 45.112 45.100 0.020 0.000 0.502 334 P HA 0.520 nan 4.420 nan 0.000 0.292 334 P C 0.324 177.661 177.300 0.062 0.000 1.287 334 P CA -0.656 62.459 63.100 0.025 0.000 0.800 334 P CB 1.906 33.612 31.700 0.010 0.000 0.945 335 I N 1.772 122.382 120.570 0.067 0.000 2.880 335 I HA -0.121 4.049 4.170 0.000 0.000 0.296 335 I C 0.213 176.462 176.117 0.220 0.000 1.220 335 I CA 0.519 61.885 61.300 0.110 0.000 1.435 335 I CB 0.447 38.538 38.000 0.151 0.000 1.339 335 I HN 0.410 nan 8.210 nan 0.000 0.583 336 Q N 5.297 125.187 119.800 0.150 0.000 2.235 336 Q HA 0.159 4.499 4.340 0.000 0.000 0.256 336 Q C 0.660 176.735 176.000 0.125 0.000 0.951 336 Q CA -0.809 55.140 55.803 0.243 0.000 0.890 336 Q CB 2.008 30.907 28.738 0.268 0.000 1.279 336 Q HN 0.690 nan 8.270 nan 0.000 0.444 337 L N 3.691 124.953 121.223 0.065 0.000 2.034 337 L HA -0.237 4.103 4.340 0.000 0.000 0.217 337 L C 1.787 178.660 176.870 0.006 0.000 1.077 337 L CA 2.138 56.725 54.840 -0.422 0.000 0.769 337 L CB -0.549 41.311 42.059 -0.331 0.000 0.890 337 L HN 0.894 nan 8.230 nan 0.000 0.435 338 W N -0.507 120.850 121.300 0.094 0.000 2.402 338 W HA -0.154 4.507 4.660 0.000 0.000 0.286 338 W C 1.879 178.439 176.519 0.068 0.000 1.221 338 W CA 0.995 58.355 57.345 0.025 0.000 1.257 338 W CB -1.249 28.046 29.460 -0.275 0.000 1.120 338 W HN 0.358 nan 8.180 nan 0.000 0.551 339 Q N 0.029 119.413 119.800 -0.694 0.000 2.083 339 Q HA -0.139 4.201 4.340 0.000 0.000 0.198 339 Q C 2.228 178.090 176.000 -0.230 0.000 0.969 339 Q CA 1.763 57.131 55.803 -0.725 0.000 0.838 339 Q CB -0.747 27.537 28.738 -0.757 0.000 0.900 339 Q HN 0.214 nan 8.270 nan 0.000 0.436 340 F N 1.451 121.265 119.950 -0.227 0.000 2.161 340 F HA -0.167 4.361 4.527 0.000 0.000 0.300 340 F C 1.632 177.372 175.800 -0.099 0.000 1.089 340 F CA 1.221 59.164 58.000 -0.094 0.000 1.282 340 F CB -0.077 38.903 39.000 -0.033 0.000 1.010 340 F HN -0.037 nan 8.300 nan 0.000 0.485 341 L N -0.814 120.304 121.223 -0.175 0.000 2.141 341 L HA -0.190 4.151 4.340 0.000 0.000 0.209 341 L C 2.294 178.999 176.870 -0.276 0.000 1.094 341 L CA 0.366 55.043 54.840 -0.272 0.000 0.763 341 L CB -0.677 41.281 42.059 -0.167 0.000 0.908 341 L HN 0.199 nan 8.230 nan 0.000 0.437 342 L N 0.069 121.177 121.223 -0.192 0.000 2.109 342 L HA -0.172 4.169 4.340 0.000 0.000 0.207 342 L C 2.538 179.300 176.870 -0.180 0.000 1.086 342 L CA 1.597 56.308 54.840 -0.215 0.000 0.760 342 L CB -0.697 41.194 42.059 -0.281 0.000 0.910 342 L HN 0.294 nan 8.230 nan 0.000 0.437 343 E N -0.617 119.458 120.200 -0.207 0.000 2.110 343 E HA -0.209 4.141 4.350 0.000 0.000 0.193 343 E C 2.181 178.665 176.600 -0.192 0.000 0.988 343 E CA 1.123 57.423 56.400 -0.168 0.000 0.804 343 E CB -0.016 29.604 29.700 -0.133 0.000 0.745 343 E HN 0.499 nan 8.360 nan 0.000 0.458 344 L N 0.339 121.376 121.223 -0.312 0.000 2.095 344 L HA -0.083 4.257 4.340 0.000 0.000 0.204 344 L C 2.474 179.222 176.870 -0.203 0.000 1.080 344 L CA 0.520 55.206 54.840 -0.258 0.000 0.759 344 L CB -0.221 41.656 42.059 -0.303 0.000 0.914 344 L HN 0.189 nan 8.230 nan 0.000 0.439 345 L N -0.105 120.982 121.223 -0.227 0.000 2.551 345 L HA -0.076 4.264 4.340 0.000 0.000 0.228 345 L C 2.200 179.207 176.870 0.229 0.000 1.153 345 L CA 1.058 55.792 54.840 -0.177 0.000 0.851 345 L CB -0.486 41.241 42.059 -0.554 0.000 0.959 345 L HN 0.440 nan 8.230 nan 0.000 0.451 346 T N -6.130 108.482 114.554 0.097 0.000 3.001 346 T HA 0.030 4.380 4.350 0.000 0.000 0.251 346 T C 0.622 175.341 174.700 0.031 0.000 1.040 346 T CA -0.333 61.825 62.100 0.097 0.000 0.985 346 T CB 0.138 69.022 68.868 0.027 0.000 1.011 346 T HN -0.011 nan 8.240 nan 0.000 0.509 347 D N 1.533 121.930 120.400 -0.004 0.000 2.443 347 D HA 0.290 4.930 4.640 0.000 0.000 0.221 347 D C 0.858 177.137 176.300 -0.034 0.000 1.097 347 D CA -0.374 53.615 54.000 -0.018 0.000 0.865 347 D CB 1.290 42.075 40.800 -0.025 0.000 1.034 347 D HN 0.137 nan 8.370 nan 0.000 0.511 348 K N 0.939 121.330 120.400 -0.016 0.000 2.173 348 K HA -0.178 4.142 4.320 0.000 0.000 0.207 348 K C 1.708 178.274 176.600 -0.056 0.000 1.046 348 K CA 1.553 57.826 56.287 -0.024 0.000 0.929 348 K CB -0.035 32.460 32.500 -0.008 0.000 0.720 348 K HN 0.401 nan 8.250 nan 0.000 0.453 349 S N -0.337 115.338 115.700 -0.043 0.000 2.595 349 S HA -0.068 4.402 4.470 0.000 0.000 0.235 349 S C 1.504 176.048 174.600 -0.094 0.000 0.974 349 S CA 0.542 58.721 58.200 -0.036 0.000 0.942 349 S CB -0.353 62.853 63.200 0.009 0.000 0.766 349 S HN 0.288 nan 8.310 nan 0.000 0.536 350 C N 0.872 120.038 119.300 -0.223 0.000 3.183 350 C HA 0.332 4.792 4.460 0.000 0.000 0.285 350 C C 2.058 176.557 174.990 -0.819 0.000 1.313 350 C CA -0.573 58.068 59.018 -0.628 0.000 1.711 350 C CB -0.828 26.634 27.740 -0.463 0.000 2.135 350 C HN 0.624 nan 8.230 nan 0.000 0.651 351 Q N 1.420 120.984 119.800 -0.393 0.000 2.561 351 Q HA -0.089 4.251 4.340 0.000 0.000 0.217 351 Q C 1.726 177.567 176.000 -0.266 0.000 0.980 351 Q CA 1.124 56.762 55.803 -0.275 0.000 0.927 351 Q CB -0.116 28.552 28.738 -0.116 0.000 0.980 351 Q HN 0.746 nan 8.270 nan 0.000 0.525 352 S N 0.038 115.518 115.700 -0.366 0.000 2.458 352 S HA -0.011 4.459 4.470 0.000 0.000 0.223 352 S C 1.240 175.792 174.600 -0.080 0.000 1.019 352 S CA 0.344 58.444 58.200 -0.167 0.000 0.937 352 S CB -0.009 63.163 63.200 -0.046 0.000 0.788 352 S HN 0.583 nan 8.310 nan 0.000 0.511 353 F N -0.036 119.903 119.950 -0.018 0.000 2.784 353 F HA 0.642 5.169 4.527 0.000 0.000 0.323 353 F C 0.033 175.809 175.800 -0.041 0.000 1.085 353 F CA -1.099 56.883 58.000 -0.030 0.000 1.196 353 F CB 0.416 39.401 39.000 -0.026 0.000 1.053 353 F HN 0.054 nan 8.300 nan 0.000 0.578 354 I N 1.023 121.462 120.570 -0.218 0.000 2.842 354 I HA 0.623 4.793 4.170 0.000 0.000 0.297 354 I C -1.388 174.604 176.117 -0.207 0.000 1.380 354 I CA -0.443 60.793 61.300 -0.108 0.000 1.018 354 I CB 2.125 40.109 38.000 -0.025 0.000 1.311 354 I HN 0.177 nan 8.210 nan 0.000 0.439 355 S N 3.417 119.038 115.700 -0.130 0.000 2.611 355 S HA 0.476 4.946 4.470 0.000 0.000 0.270 355 S C -1.787 172.751 174.600 -0.103 0.000 1.131 355 S CA -0.955 57.155 58.200 -0.150 0.000 0.826 355 S CB 0.414 63.583 63.200 -0.052 0.000 1.095 355 S HN 0.634 nan 8.310 nan 0.000 0.461 356 W N 1.164 122.541 121.300 0.129 0.000 2.170 356 W HA 0.442 5.102 4.660 0.000 0.000 0.336 356 W C 1.638 178.186 176.519 0.047 0.000 1.283 356 W CA 0.074 57.521 57.345 0.170 0.000 1.224 356 W CB 0.504 30.048 29.460 0.140 0.000 1.132 356 W HN 0.810 nan 8.180 nan 0.000 0.571 357 T N 0.959 115.684 114.554 0.285 0.000 2.937 357 T HA 0.119 4.469 4.350 0.000 0.000 0.260 357 T C 1.507 176.216 174.700 0.015 0.000 1.051 357 T CA 1.459 63.635 62.100 0.126 0.000 1.141 357 T CB -0.309 68.638 68.868 0.131 0.000 0.879 357 T HN 0.889 nan 8.240 nan 0.000 0.459 358 G N 1.176 109.929 108.800 -0.077 0.000 2.255 358 G HA2 -0.146 3.814 3.960 0.000 0.000 0.196 358 G HA3 -0.146 3.814 3.960 0.000 0.000 0.196 358 G C -0.212 174.649 174.900 -0.065 0.000 0.998 358 G CA -0.059 44.884 45.100 -0.261 0.000 0.656 358 G HN 0.499 nan 8.290 nan 0.000 0.490 359 D N 0.929 121.364 120.400 0.057 0.000 2.454 359 D HA 0.554 5.195 4.640 0.000 0.000 0.225 359 D C 1.391 177.768 176.300 0.129 0.000 1.081 359 D CA 1.274 55.322 54.000 0.080 0.000 0.864 359 D CB 0.313 41.153 40.800 0.066 0.000 1.040 359 D HN 1.184 nan 8.370 nan 0.000 0.517 360 G N 3.776 112.590 108.800 0.023 0.000 2.672 360 G HA2 -0.343 3.617 3.960 0.000 0.000 0.324 360 G HA3 -0.343 3.617 3.960 0.000 0.000 0.324 360 G C 0.647 175.475 174.900 -0.120 0.000 1.286 360 G CA 0.643 45.620 45.100 -0.205 0.000 1.004 360 G HN 0.626 nan 8.290 nan 0.000 0.548 361 W N 1.910 123.436 121.300 0.377 0.000 3.194 361 W HA 0.526 5.186 4.660 0.000 0.000 0.408 361 W C 1.032 178.065 176.519 0.857 0.000 1.072 361 W CA -0.113 57.639 57.345 0.679 0.000 1.953 361 W CB 0.388 30.212 29.460 0.607 0.000 1.091 361 W HN 0.588 nan 8.180 nan 0.000 0.699 362 E N 1.908 122.544 120.200 0.728 0.000 2.360 362 E HA 0.231 4.581 4.350 0.000 0.000 0.269 362 E C -0.392 176.547 176.600 0.564 0.000 1.022 362 E CA -0.282 56.405 56.400 0.479 0.000 0.887 362 E CB 0.524 30.369 29.700 0.241 0.000 0.990 362 E HN 0.095 nan 8.360 nan 0.000 0.426 363 F N 1.663 121.754 119.950 0.234 0.000 2.706 363 F HA 0.667 5.195 4.527 0.000 0.000 0.328 363 F C -1.148 174.701 175.800 0.081 0.000 1.123 363 F CA -1.345 56.688 58.000 0.056 0.000 0.978 363 F CB 1.146 40.006 39.000 -0.233 0.000 1.404 363 F HN 0.273 nan 8.300 nan 0.000 0.497 364 K N 1.332 121.854 120.400 0.203 0.000 2.535 364 K HA 0.479 4.800 4.320 0.000 0.000 0.251 364 K C -1.949 174.750 176.600 0.165 0.000 0.942 364 K CA -0.647 55.722 56.287 0.137 0.000 0.798 364 K CB 1.845 34.401 32.500 0.094 0.000 1.267 364 K HN 0.877 nan 8.250 nan 0.000 0.434 365 L N 4.507 125.824 121.223 0.156 0.000 2.375 365 L HA 0.144 4.484 4.340 0.000 0.000 0.276 365 L C 1.028 177.869 176.870 -0.049 0.000 1.162 365 L CA -0.369 54.497 54.840 0.043 0.000 0.991 365 L CB 0.576 42.591 42.059 -0.073 0.000 1.315 365 L HN 0.771 nan 8.230 nan 0.000 0.431 366 S N 0.981 116.693 115.700 0.019 0.000 2.365 366 S HA -0.179 4.291 4.470 0.000 0.000 0.225 366 S C 0.872 175.451 174.600 -0.034 0.000 1.039 366 S CA 1.509 59.725 58.200 0.027 0.000 1.033 366 S CB -0.091 63.130 63.200 0.034 0.000 0.887 366 S HN 0.690 nan 8.310 nan 0.000 0.447 367 D N 0.537 120.922 120.400 -0.026 0.000 2.434 367 D HA 0.247 4.888 4.640 0.000 0.000 0.275 367 D C -1.921 174.289 176.300 -0.149 0.000 1.172 367 D CA -2.404 51.555 54.000 -0.068 0.000 0.916 367 D CB 1.102 41.936 40.800 0.057 0.000 1.041 367 D HN 0.048 nan 8.370 nan 0.000 0.501 368 P HA -0.121 nan 4.420 nan 0.000 0.221 368 P C 0.703 177.904 177.300 -0.165 0.000 1.145 368 P CA 0.731 63.560 63.100 -0.450 0.000 0.795 368 P CB 0.696 31.645 31.700 -1.251 0.000 0.775 369 D N 0.080 120.395 120.400 -0.141 0.000 2.144 369 D HA -0.151 4.489 4.640 0.000 0.000 0.200 369 D C 2.003 178.278 176.300 -0.041 0.000 0.978 369 D CA 1.110 55.086 54.000 -0.041 0.000 0.833 369 D CB -0.187 40.593 40.800 -0.034 0.000 0.961 369 D HN 0.194 nan 8.370 nan 0.000 0.470 370 E N 0.801 120.951 120.200 -0.083 0.000 2.072 370 E HA -0.090 4.261 4.350 0.000 0.000 0.190 370 E C 2.119 178.588 176.600 -0.219 0.000 0.982 370 E CA 0.497 56.777 56.400 -0.199 0.000 0.803 370 E CB -0.156 29.373 29.700 -0.285 0.000 0.755 370 E HN -0.010 nan 8.360 nan 0.000 0.453 371 V N 1.075 120.953 119.914 -0.061 0.000 2.295 371 V HA -0.259 3.861 4.120 0.000 0.000 0.246 371 V C 2.426 178.642 176.094 0.203 0.000 1.049 371 V CA 1.867 64.222 62.300 0.091 0.000 1.024 371 V CB -1.146 30.772 31.823 0.159 0.000 0.648 371 V HN 0.422 nan 8.190 nan 0.000 0.447 372 A N 0.199 123.125 122.820 0.177 0.000 1.883 372 A HA -0.289 4.031 4.320 0.000 0.000 0.217 372 A C 2.447 180.148 177.584 0.195 0.000 1.186 372 A CA 2.244 54.428 52.037 0.244 0.000 0.624 372 A CB -0.662 18.460 19.000 0.204 0.000 0.822 372 A HN 0.469 nan 8.150 nan 0.000 0.444 373 R N -0.343 120.206 120.500 0.083 0.000 2.083 373 R HA -0.162 4.178 4.340 0.000 0.000 0.237 373 R C 2.364 178.686 176.300 0.037 0.000 1.137 373 R CA 1.793 57.909 56.100 0.026 0.000 0.951 373 R CB -0.310 29.971 30.300 -0.031 0.000 0.851 373 R HN 0.556 nan 8.270 nan 0.000 0.434 374 R N -0.550 119.998 120.500 0.079 0.000 2.092 374 R HA -0.174 4.166 4.340 0.000 0.000 0.231 374 R C 2.153 178.592 176.300 0.233 0.000 1.119 374 R CA 1.572 57.776 56.100 0.173 0.000 0.970 374 R CB -0.514 29.924 30.300 0.231 0.000 0.864 374 R HN 0.525 nan 8.270 nan 0.000 0.440 375 W N 1.222 122.549 121.300 0.045 0.000 2.355 375 W HA -0.147 4.513 4.660 0.000 0.000 0.309 375 W C 1.741 178.094 176.519 -0.278 0.000 1.206 375 W CA 1.320 58.475 57.345 -0.316 0.000 1.284 375 W CB -0.256 29.181 29.460 -0.038 0.000 1.145 375 W HN 0.151 nan 8.180 nan 0.000 0.502 376 G N 0.677 109.343 108.800 -0.223 0.000 2.443 376 G HA2 -0.306 3.655 3.960 0.000 0.000 0.219 376 G HA3 -0.306 3.655 3.960 0.000 0.000 0.219 376 G C 1.460 176.182 174.900 -0.298 0.000 1.131 376 G CA 1.087 45.984 45.100 -0.339 0.000 0.775 376 G HN 0.263 nan 8.290 nan 0.000 0.547 377 K N 0.009 120.293 120.400 -0.194 0.000 2.025 377 K HA -0.053 4.267 4.320 0.000 0.000 0.207 377 K C 2.572 179.046 176.600 -0.210 0.000 1.049 377 K CA 1.157 57.357 56.287 -0.146 0.000 0.933 377 K CB -0.094 32.370 32.500 -0.059 0.000 0.714 377 K HN 0.142 nan 8.250 nan 0.000 0.438 378 R N 1.253 121.577 120.500 -0.293 0.000 2.070 378 R HA -0.039 4.301 4.340 0.000 0.000 0.233 378 R C 1.353 177.391 176.300 -0.436 0.000 1.137 378 R CA 1.710 57.605 56.100 -0.341 0.000 0.945 378 R CB -0.092 29.918 30.300 -0.483 0.000 0.845 378 R HN -0.044 nan 8.270 nan 0.000 0.430 379 K N 0.911 120.883 120.400 -0.714 0.000 2.551 379 K HA -0.017 4.304 4.320 0.000 0.000 0.192 379 K C -0.222 176.137 176.600 -0.401 0.000 1.027 379 K CA 0.448 56.349 56.287 -0.644 0.000 1.059 379 K CB -0.820 31.076 32.500 -1.007 0.000 0.831 379 K HN 0.525 nan 8.250 nan 0.000 0.508 380 N N 1.679 120.188 118.700 -0.318 0.000 2.725 380 N HA -0.162 4.578 4.740 0.000 0.000 0.251 380 N C -1.189 174.201 175.510 -0.201 0.000 1.031 380 N CA 0.286 53.210 53.050 -0.211 0.000 0.720 380 N CB -0.177 38.214 38.487 -0.160 0.000 0.930 380 N HN -0.053 nan 8.380 nan 0.000 0.543 381 K N 0.118 120.374 120.400 -0.240 0.000 2.624 381 K HA 0.261 4.581 4.320 0.000 0.000 0.200 381 K C -1.950 174.562 176.600 -0.147 0.000 1.036 381 K CA -1.565 54.606 56.287 -0.193 0.000 1.029 381 K CB 1.557 33.911 32.500 -0.243 0.000 1.317 381 K HN 0.097 nan 8.250 nan 0.000 0.555 382 P HA -0.153 nan 4.420 nan 0.000 0.217 382 P C 0.809 178.078 177.300 -0.052 0.000 1.148 382 P CA 1.093 64.149 63.100 -0.073 0.000 0.828 382 P CB 0.468 32.133 31.700 -0.059 0.000 0.783 383 K N -1.371 118.999 120.400 -0.049 0.000 2.487 383 K HA 0.117 4.437 4.320 0.000 0.000 0.192 383 K C 0.836 177.426 176.600 -0.017 0.000 1.027 383 K CA -0.201 56.069 56.287 -0.028 0.000 1.054 383 K CB -0.685 31.800 32.500 -0.026 0.000 0.824 383 K HN 0.235 nan 8.250 nan 0.000 0.510 384 M N 2.540 122.122 119.600 -0.030 0.000 2.252 384 M HA -0.041 4.439 4.480 0.000 0.000 0.333 384 M C -0.166 176.164 176.300 0.050 0.000 1.111 384 M CA 0.182 55.484 55.300 0.004 0.000 1.140 384 M CB 0.186 32.766 32.600 -0.034 0.000 1.538 384 M HN 0.269 nan 8.290 nan 0.000 0.448 385 N N 2.463 121.215 118.700 0.086 0.000 3.039 385 N HA 0.171 4.911 4.740 0.000 0.000 0.257 385 N C -0.407 175.194 175.510 0.153 0.000 1.497 385 N CA -0.731 52.386 53.050 0.112 0.000 0.861 385 N CB -0.085 38.452 38.487 0.083 0.000 1.479 385 N HN 0.562 nan 8.380 nan 0.000 0.547 386 Y N -0.110 120.222 120.300 0.053 0.000 2.274 386 Y HA 0.013 4.563 4.550 0.000 0.000 0.290 386 Y C 1.647 177.588 175.900 0.070 0.000 1.145 386 Y CA 1.890 60.023 58.100 0.054 0.000 1.203 386 Y CB -0.066 38.409 38.460 0.025 0.000 0.984 386 Y HN 0.737 nan 8.280 nan 0.000 0.533 387 E N -0.225 119.914 120.200 -0.102 0.000 2.031 387 E HA -0.225 4.125 4.350 0.000 0.000 0.193 387 E C 2.086 178.588 176.600 -0.164 0.000 0.994 387 E CA 1.509 57.807 56.400 -0.171 0.000 0.800 387 E CB -0.032 29.645 29.700 -0.039 0.000 0.752 387 E HN 0.278 nan 8.360 nan 0.000 0.447 388 K N 0.827 121.188 120.400 -0.065 0.000 2.002 388 K HA -0.134 4.186 4.320 0.000 0.000 0.209 388 K C 2.097 178.679 176.600 -0.030 0.000 1.048 388 K CA 0.803 57.075 56.287 -0.026 0.000 0.930 388 K CB -0.451 32.065 32.500 0.028 0.000 0.714 388 K HN 0.048 nan 8.250 nan 0.000 0.438 389 L N 0.889 122.118 121.223 0.010 0.000 1.997 389 L HA -0.323 4.018 4.340 0.000 0.000 0.216 389 L C 2.130 178.911 176.870 -0.149 0.000 1.074 389 L CA 2.235 57.086 54.840 0.018 0.000 0.763 389 L CB -0.570 41.550 42.059 0.102 0.000 0.890 389 L HN 0.378 nan 8.230 nan 0.000 0.434 390 S N -0.730 114.782 115.700 -0.314 0.000 2.400 390 S HA -0.284 4.186 4.470 0.000 0.000 0.232 390 S C 2.038 176.483 174.600 -0.258 0.000 1.025 390 S CA 1.243 59.242 58.200 -0.336 0.000 0.993 390 S CB -0.573 62.272 63.200 -0.593 0.000 0.808 390 S HN 0.464 nan 8.310 nan 0.000 0.478 391 R N 2.029 122.385 120.500 -0.239 0.000 2.115 391 R HA 0.116 4.456 4.340 0.000 0.000 0.230 391 R C 2.383 178.506 176.300 -0.294 0.000 1.111 391 R CA 1.578 57.513 56.100 -0.274 0.000 0.976 391 R CB -1.430 28.762 30.300 -0.181 0.000 0.870 391 R HN 0.486 nan 8.270 nan 0.000 0.445 392 G N 0.313 109.006 108.800 -0.179 0.000 2.418 392 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 392 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 392 G C 1.383 175.975 174.900 -0.513 0.000 1.158 392 G CA 0.837 45.825 45.100 -0.186 0.000 0.771 392 G HN 0.331 nan 8.290 nan 0.000 0.545 393 L N -0.352 120.607 121.223 -0.439 0.000 2.141 393 L HA 0.029 4.369 4.340 0.000 0.000 0.209 393 L C 3.060 179.638 176.870 -0.486 0.000 1.094 393 L CA 0.604 55.207 54.840 -0.395 0.000 0.763 393 L CB -0.256 41.651 42.059 -0.253 0.000 0.908 393 L HN 0.139 nan 8.230 nan 0.000 0.437 394 R N -1.137 118.961 120.500 -0.671 0.000 2.189 394 R HA -0.132 4.208 4.340 0.000 0.000 0.223 394 R C 1.973 177.741 176.300 -0.887 0.000 1.092 394 R CA 0.993 56.361 56.100 -1.220 0.000 0.989 394 R CB -0.168 29.632 30.300 -0.834 0.000 0.876 394 R HN 0.282 nan 8.270 nan 0.000 0.457 395 Y N -1.136 118.876 120.300 -0.481 0.000 2.509 395 Y HA -0.120 4.430 4.550 0.000 0.000 0.293 395 Y C 1.351 177.201 175.900 -0.082 0.000 1.133 395 Y CA 0.595 58.538 58.100 -0.261 0.000 1.283 395 Y CB -0.006 38.311 38.460 -0.238 0.000 1.001 395 Y HN 0.030 nan 8.280 nan 0.000 0.555 396 Y N -2.511 117.810 120.300 0.035 0.000 2.519 396 Y HA -0.143 4.407 4.550 0.000 0.000 0.287 396 Y C 1.794 177.857 175.900 0.271 0.000 1.128 396 Y CA -0.298 57.867 58.100 0.110 0.000 1.282 396 Y CB -1.004 37.510 38.460 0.090 0.000 1.027 396 Y HN 0.119 nan 8.280 nan 0.000 0.551 397 Y N 0.484 120.932 120.300 0.247 0.000 2.081 397 Y HA -0.252 4.298 4.550 0.000 0.000 0.280 397 Y C 2.135 178.135 175.900 0.167 0.000 1.163 397 Y CA 1.042 59.251 58.100 0.181 0.000 1.135 397 Y CB -1.065 37.408 38.460 0.022 0.000 0.970 397 Y HN 0.125 nan 8.280 nan 0.000 0.498 398 D N -0.165 120.412 120.400 0.296 0.000 2.183 398 D HA -0.091 4.549 4.640 0.000 0.000 0.203 398 D C 1.682 178.090 176.300 0.180 0.000 0.969 398 D CA 0.996 55.116 54.000 0.199 0.000 0.842 398 D CB -0.196 40.696 40.800 0.153 0.000 0.957 398 D HN 0.358 nan 8.370 nan 0.000 0.484 399 K N 0.833 121.348 120.400 0.192 0.000 2.525 399 K HA 0.007 4.328 4.320 0.000 0.000 0.192 399 K C 0.029 176.675 176.600 0.076 0.000 1.029 399 K CA -0.053 56.306 56.287 0.119 0.000 1.029 399 K CB -0.028 32.548 32.500 0.126 0.000 0.814 399 K HN -0.002 nan 8.250 nan 0.000 0.503 400 N N 1.275 120.073 118.700 0.164 0.000 2.716 400 N HA -0.204 4.536 4.740 0.000 0.000 0.250 400 N C 0.411 175.894 175.510 -0.044 0.000 1.033 400 N CA 0.642 53.761 53.050 0.115 0.000 0.727 400 N CB -0.655 37.874 38.487 0.071 0.000 0.950 400 N HN 0.258 nan 8.380 nan 0.000 0.541 401 I N -0.461 120.066 120.570 -0.071 0.000 2.499 401 I HA 0.156 4.326 4.170 0.000 0.000 0.243 401 I C 1.195 177.244 176.117 -0.114 0.000 1.085 401 I CA 0.989 62.114 61.300 -0.293 0.000 1.422 401 I CB -0.022 37.506 38.000 -0.787 0.000 1.165 401 I HN 0.069 nan 8.210 nan 0.000 0.440 402 I N -0.176 120.422 120.570 0.047 0.000 2.533 402 I HA 0.264 4.434 4.170 0.000 0.000 0.290 402 I C -0.226 176.166 176.117 0.459 0.000 1.056 402 I CA -0.414 60.971 61.300 0.141 0.000 1.057 402 I CB 2.417 40.491 38.000 0.123 0.000 1.240 402 I HN 0.116 nan 8.210 nan 0.000 0.423 403 H N 3.964 123.125 119.070 0.151 0.000 2.649 403 H HA 0.471 5.027 4.556 0.000 0.000 0.337 403 H C -0.575 174.699 175.328 -0.090 0.000 1.282 403 H CA -1.173 54.833 56.048 -0.070 0.000 1.333 403 H CB 1.917 31.608 29.762 -0.118 0.000 1.787 403 H HN 0.200 nan 8.280 nan 0.000 0.632 404 K N 1.133 121.357 120.400 -0.292 0.000 2.182 404 K HA 0.208 4.528 4.320 0.000 0.000 0.262 404 K C -1.037 175.398 176.600 -0.275 0.000 0.957 404 K CA -0.497 55.574 56.287 -0.360 0.000 0.842 404 K CB 1.590 33.822 32.500 -0.445 0.000 1.099 404 K HN 0.581 nan 8.250 nan 0.000 0.438 405 T N 2.607 116.994 114.554 -0.278 0.000 2.723 405 T HA 0.276 4.626 4.350 0.000 0.000 0.297 405 T C -0.011 174.575 174.700 -0.191 0.000 0.925 405 T CA -0.366 61.629 62.100 -0.176 0.000 1.030 405 T CB 0.577 69.363 68.868 -0.136 0.000 0.905 405 T HN 0.554 nan 8.240 nan 0.000 0.502 406 A N 2.789 125.516 122.820 -0.154 0.000 2.540 406 A HA 0.511 4.831 4.320 0.000 0.000 0.239 406 A C 1.661 179.178 177.584 -0.112 0.000 1.061 406 A CA 0.299 52.254 52.037 -0.135 0.000 0.758 406 A CB -0.656 18.278 19.000 -0.111 0.000 0.991 406 A HN 1.462 nan 8.150 nan 0.000 0.502 407 G N 1.681 110.414 108.800 -0.110 0.000 2.245 407 G HA2 -0.257 3.703 3.960 0.000 0.000 0.264 407 G HA3 -0.257 3.703 3.960 0.000 0.000 0.264 407 G C 0.293 175.129 174.900 -0.107 0.000 0.985 407 G CA 0.901 45.944 45.100 -0.096 0.000 0.625 407 G HN 0.833 nan 8.290 nan 0.000 0.536 408 K N 0.721 121.046 120.400 -0.125 0.000 2.293 408 K HA 0.413 4.733 4.320 0.000 0.000 0.267 408 K C 0.427 176.927 176.600 -0.167 0.000 1.010 408 K CA -0.824 55.388 56.287 -0.125 0.000 0.875 408 K CB 1.462 33.901 32.500 -0.101 0.000 1.106 408 K HN 0.265 nan 8.250 nan 0.000 0.450 409 R N 2.307 122.684 120.500 -0.204 0.000 2.484 409 R HA -0.093 4.248 4.340 0.000 0.000 0.293 409 R C -0.404 175.742 176.300 -0.257 0.000 1.023 409 R CA 0.916 56.800 56.100 -0.360 0.000 1.037 409 R CB -0.163 29.824 30.300 -0.521 0.000 0.951 409 R HN 0.772 nan 8.270 nan 0.000 0.418 410 Y N 0.014 120.294 120.300 -0.033 0.000 4.881 410 Y HA -0.281 4.269 4.550 0.000 0.000 0.241 410 Y C -0.272 175.646 175.900 0.030 0.000 0.985 410 Y CA -0.014 58.108 58.100 0.037 0.000 1.976 410 Y CB -1.514 36.909 38.460 -0.062 0.000 1.528 410 Y HN 0.286 nan 8.280 nan 0.000 0.581 411 V N 1.281 121.165 119.914 -0.049 0.000 2.383 411 V HA 0.353 4.473 4.120 0.000 0.000 0.275 411 V C 0.016 175.871 176.094 -0.399 0.000 1.036 411 V CA -0.430 61.782 62.300 -0.146 0.000 0.889 411 V CB 0.488 32.237 31.823 -0.123 0.000 0.985 411 V HN 0.118 nan 8.190 nan 0.000 0.459 412 Y N 3.168 123.132 120.300 -0.560 0.000 2.753 412 Y HA 0.789 5.339 4.550 0.000 0.000 0.324 412 Y C 0.354 175.874 175.900 -0.633 0.000 1.147 412 Y CA -1.363 56.374 58.100 -0.606 0.000 1.173 412 Y CB 1.440 39.488 38.460 -0.687 0.000 1.361 412 Y HN 0.471 nan 8.280 nan 0.000 0.545 413 R N 0.675 121.130 120.500 -0.076 0.000 2.523 413 R HA 0.345 4.685 4.340 0.000 0.000 0.278 413 R C -2.169 174.315 176.300 0.307 0.000 1.150 413 R CA -0.545 55.678 56.100 0.206 0.000 0.987 413 R CB 0.719 31.129 30.300 0.183 0.000 1.232 413 R HN 0.549 nan 8.270 nan 0.000 0.424 414 F N 3.612 123.910 119.950 0.580 0.000 2.538 414 F HA 0.032 4.559 4.527 0.000 0.000 0.371 414 F C 1.558 177.482 175.800 0.207 0.000 1.087 414 F CA 0.440 58.644 58.000 0.340 0.000 1.250 414 F CB 1.420 40.568 39.000 0.247 0.000 1.110 414 F HN 0.401 nan 8.300 nan 0.000 0.570 415 V N 0.496 120.510 119.914 0.167 0.000 3.346 415 V HA 0.192 4.312 4.120 0.000 0.000 0.309 415 V C 0.412 176.514 176.094 0.012 0.000 1.457 415 V CA -0.536 61.781 62.300 0.029 0.000 1.069 415 V CB -1.250 30.381 31.823 -0.320 0.000 0.944 415 V HN 0.782 nan 8.190 nan 0.000 0.449 416 C N -0.877 118.436 119.300 0.021 0.000 2.517 416 C HA 0.649 5.109 4.460 0.000 0.000 0.357 416 C C 0.717 175.687 174.990 -0.034 0.000 1.485 416 C CA -0.198 58.793 59.018 -0.045 0.000 2.148 416 C CB 0.824 28.486 27.740 -0.129 0.000 2.019 416 C HN 0.463 nan 8.230 nan 0.000 0.576 417 D N 0.389 120.763 120.400 -0.042 0.000 2.619 417 D HA 0.190 4.830 4.640 0.000 0.000 0.224 417 D C 0.952 177.198 176.300 -0.091 0.000 1.133 417 D CA -0.230 53.761 54.000 -0.014 0.000 1.017 417 D CB -0.281 40.525 40.800 0.009 0.000 1.077 417 D HN 0.491 nan 8.370 nan 0.000 0.503 418 L N 2.173 123.233 121.223 -0.273 0.000 2.131 418 L HA -0.202 4.138 4.340 0.000 0.000 0.210 418 L C 2.546 179.271 176.870 -0.243 0.000 1.092 418 L CA 1.365 55.882 54.840 -0.539 0.000 0.759 418 L CB -0.432 40.684 42.059 -1.571 0.000 0.903 418 L HN 0.431 nan 8.230 nan 0.000 0.435 419 Q N -1.818 118.028 119.800 0.076 0.000 2.124 419 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 419 Q C 2.086 178.119 176.000 0.055 0.000 0.977 419 Q CA 1.933 57.851 55.803 0.192 0.000 0.850 419 Q CB -0.955 27.936 28.738 0.254 0.000 0.901 419 Q HN 0.421 nan 8.270 nan 0.000 0.429 420 S N 0.880 116.592 115.700 0.020 0.000 2.425 420 S HA 0.143 4.613 4.470 0.000 0.000 0.225 420 S C 2.049 176.635 174.600 -0.024 0.000 1.024 420 S CA 0.312 58.510 58.200 -0.003 0.000 0.951 420 S CB -0.020 63.182 63.200 0.003 0.000 0.796 420 S HN 0.248 nan 8.310 nan 0.000 0.498 421 L N 0.572 121.771 121.223 -0.040 0.000 2.240 421 L HA 0.119 4.460 4.340 0.000 0.000 0.211 421 L C 1.765 178.604 176.870 -0.051 0.000 1.106 421 L CA 0.873 55.690 54.840 -0.039 0.000 0.793 421 L CB -0.220 41.820 42.059 -0.032 0.000 0.927 421 L HN 0.283 nan 8.230 nan 0.000 0.446 422 L N -1.444 119.745 121.223 -0.057 0.000 2.500 422 L HA 0.287 4.627 4.340 0.000 0.000 0.219 422 L C 1.334 178.187 176.870 -0.028 0.000 1.057 422 L CA 0.642 55.481 54.840 -0.001 0.000 0.854 422 L CB 0.041 42.121 42.059 0.036 0.000 1.078 422 L HN 0.361 nan 8.230 nan 0.000 0.480 423 G N -0.160 108.601 108.800 -0.066 0.000 2.142 423 G HA2 -0.273 3.687 3.960 0.000 0.000 0.225 423 G HA3 -0.273 3.687 3.960 0.000 0.000 0.225 423 G C -0.470 174.232 174.900 -0.330 0.000 1.015 423 G CA -0.330 44.644 45.100 -0.211 0.000 0.716 423 G HN 0.248 nan 8.290 nan 0.000 0.508 424 Y N -0.151 120.160 120.300 0.019 0.000 2.504 424 Y HA 0.614 5.164 4.550 0.000 0.000 0.344 424 Y C 0.832 176.781 175.900 0.083 0.000 1.023 424 Y CA -0.304 57.808 58.100 0.021 0.000 1.020 424 Y CB 1.625 40.084 38.460 -0.002 0.000 1.282 424 Y HN 0.371 nan 8.280 nan 0.000 0.454 425 T N -1.152 113.489 114.554 0.145 0.000 2.788 425 T HA 0.239 4.589 4.350 0.000 0.000 0.287 425 T C -2.174 172.322 174.700 -0.341 0.000 1.007 425 T CA -1.693 60.390 62.100 -0.028 0.000 1.005 425 T CB 1.328 70.144 68.868 -0.086 0.000 1.012 425 T HN 0.312 nan 8.240 nan 0.000 0.530 426 P HA -0.047 nan 4.420 nan 0.000 0.216 426 P C 1.375 177.993 177.300 -1.137 0.000 1.153 426 P CA 0.942 63.211 63.100 -1.386 0.000 0.848 426 P CB 0.028 30.913 31.700 -1.357 0.000 0.787 427 E N 0.144 119.998 120.200 -0.576 0.000 2.049 427 E HA -0.224 4.126 4.350 0.000 0.000 0.198 427 E C 1.944 178.394 176.600 -0.250 0.000 1.007 427 E CA 1.513 57.737 56.400 -0.293 0.000 0.809 427 E CB -1.030 28.580 29.700 -0.151 0.000 0.749 427 E HN 0.410 nan 8.360 nan 0.000 0.450 428 E N -0.213 119.869 120.200 -0.197 0.000 2.085 428 E HA -0.193 4.157 4.350 0.000 0.000 0.194 428 E C 2.026 178.496 176.600 -0.216 0.000 0.994 428 E CA 0.916 57.262 56.400 -0.091 0.000 0.801 428 E CB -0.154 29.597 29.700 0.086 0.000 0.743 428 E HN 0.083 nan 8.360 nan 0.000 0.453 429 L N 0.619 121.603 121.223 -0.399 0.000 2.072 429 L HA -0.143 4.197 4.340 0.000 0.000 0.205 429 L C 2.053 178.697 176.870 -0.378 0.000 1.079 429 L CA 1.744 56.252 54.840 -0.554 0.000 0.752 429 L CB -0.354 41.346 42.059 -0.598 0.000 0.906 429 L HN 0.140 nan 8.230 nan 0.000 0.436 430 H N -0.184 118.678 119.070 -0.346 0.000 2.319 430 H HA -0.065 4.491 4.556 0.000 0.000 0.299 430 H C 2.212 177.455 175.328 -0.143 0.000 1.092 430 H CA 1.313 57.221 56.048 -0.235 0.000 1.302 430 H CB -0.953 28.696 29.762 -0.188 0.000 1.373 430 H HN 0.467 nan 8.280 nan 0.000 0.497 431 A N 1.322 124.135 122.820 -0.010 0.000 1.873 431 A HA -0.238 4.082 4.320 0.000 0.000 0.218 431 A C 2.638 180.200 177.584 -0.036 0.000 1.193 431 A CA 2.142 54.167 52.037 -0.020 0.000 0.629 431 A CB -0.869 18.114 19.000 -0.029 0.000 0.826 431 A HN 0.439 nan 8.150 nan 0.000 0.447 432 M N -0.755 118.795 119.600 -0.082 0.000 2.159 432 M HA -0.069 4.411 4.480 0.000 0.000 0.263 432 M C 1.426 177.690 176.300 -0.059 0.000 1.063 432 M CA 1.638 56.888 55.300 -0.082 0.000 1.110 432 M CB -0.188 32.316 32.600 -0.160 0.000 1.374 432 M HN 0.384 nan 8.290 nan 0.000 0.411 433 L N -0.306 120.884 121.223 -0.056 0.000 2.591 433 L HA 0.060 4.401 4.340 0.000 0.000 0.228 433 L C -0.165 176.718 176.870 0.022 0.000 1.133 433 L CA -0.172 54.668 54.840 0.000 0.000 0.880 433 L CB -0.433 41.659 42.059 0.056 0.000 1.033 433 L HN 0.335 nan 8.230 nan 0.000 0.450 434 D N 0.556 120.962 120.400 0.010 0.000 3.620 434 D HA -0.146 4.494 4.640 0.000 0.000 0.237 434 D C -1.081 175.232 176.300 0.022 0.000 1.111 434 D CA 0.266 54.273 54.000 0.012 0.000 1.070 434 D CB -0.178 40.626 40.800 0.006 0.000 0.891 434 D HN -0.109 nan 8.370 nan 0.000 0.412 435 V N 1.408 121.334 119.914 0.020 0.000 2.482 435 V HA 0.730 4.850 4.120 0.000 0.000 0.295 435 V C 1.068 177.135 176.094 -0.044 0.000 1.026 435 V CA -0.318 61.978 62.300 -0.007 0.000 0.856 435 V CB 1.252 33.059 31.823 -0.026 0.000 1.001 435 V HN 0.535 nan 8.190 nan 0.000 0.424 436 K N 0.000 120.380 120.400 -0.033 0.000 2.780 436 K HA 0.000 4.320 4.320 0.000 0.000 0.191 436 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 436 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 436 K HN 0.000 nan 8.250 nan 0.000 0.543