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 3fkm_1_X DATA FIRST_RESID 331 DATA SEQUENCE QGNKQWYLLA NQLILSLSKY EGGHIFEKLV DXXXXXCPDY YDVIKNPXSF DATA SEQUENCE SCIKTKLKKG QYAYPSEFVK DVQLIFDNCS LYNTSNSVVA ITGKNIETYF DATA SEQUENCE NNQLIVXGYN NFILKEKKIN DXLKL 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 331 Q HA 0.000 nan 4.340 nan 0.000 0.214 331 Q C 0.000 175.976 176.000 -0.040 0.000 1.003 331 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 331 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 332 G N 2.436 111.233 108.800 -0.004 0.000 2.650 332 G HA2 -0.355 3.606 3.960 0.001 0.000 0.264 332 G HA3 -0.355 3.606 3.960 0.001 0.000 0.264 332 G C 0.079 174.968 174.900 -0.018 0.000 1.263 332 G CA 0.549 45.641 45.100 -0.012 0.000 0.960 332 G HN 0.476 nan 8.290 nan 0.000 0.548 333 N N 0.896 119.500 118.700 -0.160 0.000 2.203 333 N HA 0.184 4.925 4.740 0.001 0.000 0.207 333 N C 1.450 176.514 175.510 -0.745 0.000 1.130 333 N CA 0.902 53.701 53.050 -0.418 0.000 0.861 333 N CB 0.375 38.664 38.487 -0.330 0.000 1.005 333 N HN 0.413 nan 8.380 nan 0.000 0.507 334 K N 0.966 121.104 120.400 -0.437 0.000 2.097 334 K HA -0.149 4.172 4.320 0.001 0.000 0.206 334 K C 1.708 178.108 176.600 -0.333 0.000 1.049 334 K CA 0.929 56.990 56.287 -0.376 0.000 0.933 334 K CB -0.187 32.175 32.500 -0.230 0.000 0.717 334 K HN 0.539 nan 8.250 nan 0.000 0.442 335 Q N 0.058 119.681 119.800 -0.295 0.000 2.016 335 Q HA -0.137 4.204 4.340 0.001 0.000 0.200 335 Q C 2.061 177.850 176.000 -0.351 0.000 0.978 335 Q CA 1.776 57.454 55.803 -0.208 0.000 0.833 335 Q CB -0.217 28.509 28.738 -0.020 0.000 0.895 335 Q HN 0.553 nan 8.270 nan 0.000 0.427 336 W N -0.758 120.136 121.300 -0.676 0.000 2.425 336 W HA -0.162 4.499 4.660 0.001 0.000 0.277 336 W C 1.075 177.421 176.519 -0.288 0.000 1.231 336 W CA 0.203 57.070 57.345 -0.796 0.000 1.248 336 W CB -0.935 27.761 29.460 -1.274 0.000 1.117 336 W HN 0.203 nan 8.180 nan 0.000 0.568 337 Y N 1.538 121.430 120.300 -0.681 0.000 2.165 337 Y HA -0.219 4.332 4.550 0.001 0.000 0.286 337 Y C 2.874 178.625 175.900 -0.248 0.000 1.155 337 Y CA 2.313 60.132 58.100 -0.469 0.000 1.164 337 Y CB -0.629 37.491 38.460 -0.566 0.000 0.978 337 Y HN -0.168 nan 8.280 nan 0.000 0.513 338 L N -0.977 120.197 121.223 -0.080 0.000 2.093 338 L HA -0.226 4.115 4.340 0.001 0.000 0.208 338 L C 2.083 178.934 176.870 -0.033 0.000 1.085 338 L CA 0.939 55.748 54.840 -0.051 0.000 0.755 338 L CB -0.473 41.558 42.059 -0.047 0.000 0.904 338 L HN 0.247 nan 8.230 nan 0.000 0.435 339 L N -0.694 120.529 121.223 -0.001 0.000 2.056 339 L HA -0.152 4.189 4.340 0.001 0.000 0.207 339 L C 2.870 179.723 176.870 -0.029 0.000 1.078 339 L CA 1.090 55.970 54.840 0.067 0.000 0.749 339 L CB -0.805 41.396 42.059 0.238 0.000 0.901 339 L HN 0.205 nan 8.230 nan 0.000 0.433 340 A N 0.625 123.362 122.820 -0.137 0.000 1.883 340 A HA -0.308 4.012 4.320 0.001 0.000 0.217 340 A C 2.099 179.387 177.584 -0.492 0.000 1.186 340 A CA 2.421 54.028 52.037 -0.716 0.000 0.624 340 A CB -0.893 17.404 19.000 -1.173 0.000 0.822 340 A HN 0.506 nan 8.150 nan 0.000 0.444 341 N N -0.775 117.765 118.700 -0.266 0.000 2.149 341 N HA -0.179 4.562 4.740 0.001 0.000 0.188 341 N C 1.892 177.375 175.510 -0.045 0.000 1.019 341 N CA 1.747 54.729 53.050 -0.113 0.000 0.857 341 N CB -0.207 38.250 38.487 -0.049 0.000 0.997 341 N HN 0.432 nan 8.380 nan 0.000 0.426 342 Q N -0.317 119.462 119.800 -0.034 0.000 2.119 342 Q HA -0.080 4.261 4.340 0.001 0.000 0.201 342 Q C 1.774 177.789 176.000 0.025 0.000 0.972 342 Q CA 0.580 56.389 55.803 0.009 0.000 0.847 342 Q CB -0.435 28.315 28.738 0.021 0.000 0.903 342 Q HN 0.375 nan 8.270 nan 0.000 0.433 343 L N 0.541 121.770 121.223 0.010 0.000 1.994 343 L HA -0.143 4.198 4.340 0.001 0.000 0.208 343 L C 2.267 179.205 176.870 0.112 0.000 1.071 343 L CA 1.357 56.238 54.840 0.069 0.000 0.745 343 L CB -1.111 41.012 42.059 0.108 0.000 0.892 343 L HN 0.180 nan 8.230 nan 0.000 0.431 344 I N -0.895 119.742 120.570 0.112 0.000 2.614 344 I HA -0.244 3.927 4.170 0.001 0.000 0.258 344 I C 2.222 178.311 176.117 -0.047 0.000 1.189 344 I CA 1.111 62.414 61.300 0.005 0.000 1.462 344 I CB -0.070 37.987 38.000 0.095 0.000 1.092 344 I HN 0.181 nan 8.210 nan 0.000 0.442 345 L N -0.592 120.644 121.223 0.022 0.000 2.240 345 L HA -0.076 4.264 4.340 0.001 0.000 0.211 345 L C 2.482 179.401 176.870 0.083 0.000 1.106 345 L CA 1.123 55.992 54.840 0.048 0.000 0.793 345 L CB -0.503 41.589 42.059 0.055 0.000 0.927 345 L HN 0.348 nan 8.230 nan 0.000 0.446 346 S N -0.787 114.982 115.700 0.114 0.000 2.425 346 S HA -0.064 4.407 4.470 0.001 0.000 0.225 346 S C 1.891 176.672 174.600 0.303 0.000 1.024 346 S CA 0.171 58.505 58.200 0.223 0.000 0.951 346 S CB -0.309 63.055 63.200 0.273 0.000 0.796 346 S HN 0.121 nan 8.310 nan 0.000 0.498 347 L N 3.129 124.453 121.223 0.167 0.000 1.989 347 L HA -0.064 4.277 4.340 0.001 0.000 0.211 347 L C 3.051 179.991 176.870 0.117 0.000 1.071 347 L CA 2.142 57.016 54.840 0.058 0.000 0.749 347 L CB -1.385 40.387 42.059 -0.478 0.000 0.890 347 L HN 0.648 nan 8.230 nan 0.000 0.431 348 S N -1.668 114.047 115.700 0.026 0.000 2.474 348 S HA -0.156 4.314 4.470 0.001 0.000 0.235 348 S C 1.926 176.691 174.600 0.275 0.000 0.997 348 S CA 0.864 59.240 58.200 0.294 0.000 0.949 348 S CB -0.243 63.112 63.200 0.258 0.000 0.766 348 S HN 0.443 nan 8.310 nan 0.000 0.517 349 K N -0.594 119.932 120.400 0.211 0.000 2.211 349 K HA 0.153 4.473 4.320 0.001 0.000 0.201 349 K C 0.416 177.109 176.600 0.155 0.000 1.052 349 K CA -0.048 56.338 56.287 0.166 0.000 0.973 349 K CB -0.119 32.460 32.500 0.131 0.000 0.766 349 K HN 0.499 nan 8.250 nan 0.000 0.466 350 Y N 2.937 123.266 120.300 0.048 0.000 2.757 350 Y HA -0.129 4.422 4.550 0.001 0.000 0.344 350 Y C 0.377 176.271 175.900 -0.009 0.000 1.263 350 Y CA -0.351 57.689 58.100 -0.100 0.000 1.493 350 Y CB 0.392 38.663 38.460 -0.315 0.000 1.342 350 Y HN 0.006 nan 8.280 nan 0.000 0.627 351 E N 3.853 123.664 120.200 -0.649 0.000 3.072 351 E HA 0.049 4.399 4.350 0.001 0.000 0.241 351 E C 0.928 177.563 176.600 0.058 0.000 0.962 351 E CA 1.391 57.598 56.400 -0.321 0.000 0.955 351 E CB -0.754 28.642 29.700 -0.507 0.000 0.899 351 E HN 0.871 nan 8.360 nan 0.000 0.547 352 G N 2.947 111.820 108.800 0.121 0.000 2.155 352 G HA2 -0.298 3.663 3.960 0.001 0.000 0.257 352 G HA3 -0.298 3.663 3.960 0.001 0.000 0.257 352 G C 0.990 175.916 174.900 0.043 0.000 0.983 352 G CA 0.655 45.803 45.100 0.079 0.000 0.676 352 G HN 0.850 nan 8.290 nan 0.000 0.528 353 G N 0.394 109.352 108.800 0.263 0.000 2.432 353 G HA2 -0.046 3.914 3.960 0.001 0.000 0.219 353 G HA3 -0.046 3.914 3.960 0.001 0.000 0.219 353 G C 1.201 176.235 174.900 0.223 0.000 1.135 353 G CA 1.587 46.942 45.100 0.424 0.000 0.767 353 G HN 1.233 nan 8.290 nan 0.000 0.550 354 H N -0.050 119.104 119.070 0.140 0.000 2.539 354 H HA 0.070 4.627 4.556 0.001 0.000 0.292 354 H C 2.062 177.329 175.328 -0.102 0.000 1.069 354 H CA 0.958 57.037 56.048 0.051 0.000 1.244 354 H CB -0.467 29.311 29.762 0.025 0.000 1.365 354 H HN 0.406 nan 8.280 nan 0.000 0.575 355 I N -0.421 119.689 120.570 -0.767 0.000 2.614 355 I HA -0.179 3.992 4.170 0.001 0.000 0.258 355 I C 0.644 176.261 176.117 -0.834 0.000 1.189 355 I CA 0.945 61.730 61.300 -0.859 0.000 1.462 355 I CB -0.114 37.189 38.000 -1.161 0.000 1.092 355 I HN 0.215 nan 8.210 nan 0.000 0.442 356 F N -0.288 119.455 119.950 -0.345 0.000 2.668 356 F HA 0.187 4.714 4.527 0.001 0.000 0.301 356 F C 1.839 177.222 175.800 -0.695 0.000 1.106 356 F CA -0.236 57.386 58.000 -0.630 0.000 1.289 356 F CB -0.131 38.235 39.000 -1.057 0.000 1.006 356 F HN -0.113 nan 8.300 nan 0.000 0.535 357 E N 1.225 121.324 120.200 -0.169 0.000 2.021 357 E HA 0.005 4.356 4.350 0.001 0.000 0.189 357 E C 0.791 177.399 176.600 0.013 0.000 0.980 357 E CA 1.315 57.731 56.400 0.025 0.000 0.803 357 E CB 0.304 30.081 29.700 0.129 0.000 0.766 357 E HN 0.165 nan 8.360 nan 0.000 0.449 358 K N -0.544 119.846 120.400 -0.017 0.000 2.312 358 K HA 0.473 4.793 4.320 0.001 0.000 0.236 358 K C -0.434 176.139 176.600 -0.045 0.000 1.079 358 K CA -0.944 55.335 56.287 -0.013 0.000 0.900 358 K CB 0.863 33.363 32.500 0.001 0.000 1.297 358 K HN -0.043 nan 8.250 nan 0.000 0.498 359 L N 0.960 122.160 121.223 -0.038 0.000 2.317 359 L HA 0.355 4.695 4.340 0.001 0.000 0.281 359 L C 0.308 177.146 176.870 -0.053 0.000 1.024 359 L CA -0.919 53.889 54.840 -0.053 0.000 0.810 359 L CB 1.413 43.443 42.059 -0.049 0.000 1.240 359 L HN 0.571 nan 8.230 nan 0.000 0.427 360 V N 1.306 121.180 119.914 -0.067 0.000 2.484 360 V HA 0.241 4.361 4.120 0.001 0.000 0.276 360 V C 0.472 176.533 176.094 -0.055 0.000 0.976 360 V CA 1.141 63.403 62.300 -0.063 0.000 1.141 360 V CB -1.320 30.457 31.823 -0.076 0.000 0.975 360 V HN 0.891 nan 8.190 nan 0.000 0.466 368 P HA 0.471 nan 4.420 nan 0.000 0.281 368 P C -0.602 176.629 177.300 -0.114 0.000 1.249 368 P CA 0.133 63.182 63.100 -0.085 0.000 0.810 368 P CB 0.735 32.380 31.700 -0.092 0.000 1.008 369 D N 0.235 120.511 120.400 -0.207 0.000 2.424 369 D HA -0.056 4.584 4.640 0.001 0.000 0.244 369 D C 0.884 176.972 176.300 -0.353 0.000 1.134 369 D CA -0.048 53.736 54.000 -0.360 0.000 0.881 369 D CB 0.325 40.680 40.800 -0.742 0.000 1.191 369 D HN 0.445 nan 8.370 nan 0.000 0.445 370 Y N 3.364 123.481 120.300 -0.305 0.000 2.128 370 Y HA -0.365 4.186 4.550 0.001 0.000 0.284 370 Y C 1.981 177.835 175.900 -0.078 0.000 1.154 370 Y CA 1.685 59.707 58.100 -0.130 0.000 1.149 370 Y CB -0.500 37.948 38.460 -0.020 0.000 0.976 370 Y HN 0.575 nan 8.280 nan 0.000 0.505 371 Y N -1.388 118.864 120.300 -0.081 0.000 2.483 371 Y HA -0.048 4.503 4.550 0.001 0.000 0.291 371 Y C 1.519 177.423 175.900 0.006 0.000 1.143 371 Y CA 0.927 58.959 58.100 -0.114 0.000 1.289 371 Y CB -0.873 37.615 38.460 0.047 0.000 0.983 371 Y HN 0.109 nan 8.280 nan 0.000 0.556 372 D N 0.279 120.583 120.400 -0.160 0.000 2.327 372 D HA 0.047 4.688 4.640 0.001 0.000 0.205 372 D C 0.285 176.484 176.300 -0.168 0.000 0.989 372 D CA 0.281 54.240 54.000 -0.067 0.000 0.873 372 D CB 0.192 40.895 40.800 -0.161 0.000 0.955 372 D HN 0.151 nan 8.370 nan 0.000 0.515 373 V N 2.538 122.335 119.914 -0.194 0.000 2.557 373 V HA -0.074 4.046 4.120 0.001 0.000 0.301 373 V C 0.741 176.737 176.094 -0.163 0.000 1.026 373 V CA 0.355 62.545 62.300 -0.183 0.000 1.137 373 V CB 0.340 32.060 31.823 -0.172 0.000 0.917 373 V HN -0.006 nan 8.190 nan 0.000 0.484 374 I N 5.286 125.728 120.570 -0.214 0.000 2.331 374 I HA 0.254 4.425 4.170 0.001 0.000 0.292 374 I C 1.220 177.297 176.117 -0.067 0.000 0.998 374 I CA -0.356 60.815 61.300 -0.214 0.000 1.267 374 I CB 1.273 39.064 38.000 -0.349 0.000 1.386 374 I HN 0.629 nan 8.210 nan 0.000 0.476 375 K N 5.070 125.484 120.400 0.023 0.000 2.009 375 K HA -0.109 4.211 4.320 0.001 0.000 0.210 375 K C 0.079 176.679 176.600 -0.002 0.000 1.049 375 K CA 1.755 58.053 56.287 0.019 0.000 0.929 375 K CB 0.098 32.626 32.500 0.046 0.000 0.714 375 K HN 0.642 nan 8.250 nan 0.000 0.440 376 N N 1.234 119.932 118.700 -0.003 0.000 2.746 376 N HA 0.263 5.004 4.740 0.001 0.000 0.250 376 N C -2.700 172.784 175.510 -0.044 0.000 1.146 376 N CA -1.438 51.600 53.050 -0.020 0.000 0.828 376 N CB 1.850 40.331 38.487 -0.010 0.000 1.158 376 N HN 0.055 nan 8.380 nan 0.000 0.519 380 F N 1.732 121.694 119.950 0.020 0.000 2.161 380 F HA -0.006 4.522 4.527 0.001 0.000 0.300 380 F C 2.968 178.804 175.800 0.060 0.000 1.089 380 F CA 1.620 59.642 58.000 0.037 0.000 1.282 380 F CB -1.528 37.521 39.000 0.082 0.000 1.010 380 F HN 0.654 nan 8.300 nan 0.000 0.485 381 S N -0.941 114.896 115.700 0.228 0.000 2.370 381 S HA -0.239 4.231 4.470 0.001 0.000 0.226 381 S C 2.383 177.052 174.600 0.115 0.000 1.033 381 S CA 1.360 59.647 58.200 0.146 0.000 1.011 381 S CB -0.918 62.339 63.200 0.095 0.000 0.852 381 S HN 0.567 nan 8.310 nan 0.000 0.457 382 C N 1.270 120.626 119.300 0.092 0.000 2.425 382 C HA 0.011 4.471 4.460 0.001 0.000 0.277 382 C C 2.353 177.408 174.990 0.108 0.000 1.280 382 C CA 0.403 59.463 59.018 0.069 0.000 1.744 382 C CB -1.471 26.290 27.740 0.035 0.000 1.989 382 C HN 0.569 nan 8.230 nan 0.000 0.491 383 I N 0.241 120.914 120.570 0.172 0.000 2.233 383 I HA -0.149 4.022 4.170 0.001 0.000 0.243 383 I C 2.583 178.863 176.117 0.271 0.000 1.093 383 I CA 1.410 62.874 61.300 0.273 0.000 1.380 383 I CB -0.634 37.543 38.000 0.294 0.000 1.067 383 I HN 0.277 nan 8.210 nan 0.000 0.413 384 K N 0.404 120.931 120.400 0.212 0.000 2.127 384 K HA -0.196 4.125 4.320 0.001 0.000 0.208 384 K C 2.039 178.716 176.600 0.128 0.000 1.047 384 K CA 2.076 58.460 56.287 0.161 0.000 0.927 384 K CB -0.243 32.339 32.500 0.136 0.000 0.716 384 K HN 0.329 nan 8.250 nan 0.000 0.450 385 T N 0.599 115.216 114.554 0.105 0.000 2.896 385 T HA -0.056 4.295 4.350 0.001 0.000 0.263 385 T C 1.546 176.274 174.700 0.045 0.000 1.050 385 T CA 1.012 63.151 62.100 0.065 0.000 1.140 385 T CB 0.004 68.898 68.868 0.043 0.000 0.877 385 T HN 0.204 nan 8.240 nan 0.000 0.457 386 K N 0.801 121.213 120.400 0.019 0.000 2.103 386 K HA 0.028 4.348 4.320 0.001 0.000 0.207 386 K C 2.131 178.746 176.600 0.025 0.000 1.048 386 K CA 0.958 57.177 56.287 -0.112 0.000 0.930 386 K CB -0.297 31.928 32.500 -0.458 0.000 0.716 386 K HN 0.271 nan 8.250 nan 0.000 0.444 387 L N 0.861 122.194 121.223 0.184 0.000 2.027 387 L HA -0.195 4.146 4.340 0.001 0.000 0.206 387 L C 2.218 179.238 176.870 0.251 0.000 1.074 387 L CA 1.401 56.383 54.840 0.237 0.000 0.745 387 L CB -0.260 41.879 42.059 0.133 0.000 0.898 387 L HN 0.083 nan 8.230 nan 0.000 0.433 388 K N -0.062 120.424 120.400 0.142 0.000 2.147 388 K HA -0.164 4.157 4.320 0.001 0.000 0.205 388 K C 1.954 178.599 176.600 0.075 0.000 1.049 388 K CA 1.190 57.533 56.287 0.095 0.000 0.936 388 K CB 0.030 32.567 32.500 0.062 0.000 0.722 388 K HN 0.226 nan 8.250 nan 0.000 0.446 389 K N -0.739 119.707 120.400 0.076 0.000 2.400 389 K HA 0.041 4.362 4.320 0.001 0.000 0.194 389 K C 0.565 177.192 176.600 0.046 0.000 1.033 389 K CA 0.610 56.919 56.287 0.037 0.000 1.021 389 K CB 0.733 33.240 32.500 0.012 0.000 0.808 389 K HN 0.310 nan 8.250 nan 0.000 0.505 390 G N 2.528 111.420 108.800 0.154 0.000 2.256 390 G HA2 -0.284 3.677 3.960 0.001 0.000 0.272 390 G HA3 -0.284 3.677 3.960 0.001 0.000 0.272 390 G C 0.313 175.315 174.900 0.170 0.000 1.076 390 G CA 0.198 45.387 45.100 0.149 0.000 0.882 390 G HN 0.387 nan 8.290 nan 0.000 0.497 391 Q N -1.643 118.238 119.800 0.135 0.000 2.424 391 Q HA 0.142 4.482 4.340 0.001 0.000 0.204 391 Q C 0.210 176.222 176.000 0.020 0.000 0.933 391 Q CA 0.459 56.253 55.803 -0.016 0.000 0.929 391 Q CB 0.387 29.018 28.738 -0.178 0.000 1.037 391 Q HN 0.695 nan 8.270 nan 0.000 0.511 392 Y N -0.877 119.602 120.300 0.297 0.000 2.308 392 Y HA 0.270 4.821 4.550 0.001 0.000 0.329 392 Y C 0.755 176.870 175.900 0.358 0.000 1.111 392 Y CA -0.324 57.947 58.100 0.285 0.000 1.179 392 Y CB 1.105 39.730 38.460 0.275 0.000 1.201 392 Y HN -0.067 nan 8.280 nan 0.000 0.483 393 A N 2.586 125.579 122.820 0.289 0.000 2.063 393 A HA 0.195 4.516 4.320 0.001 0.000 0.211 393 A C -0.651 176.802 177.584 -0.219 0.000 1.177 393 A CA 0.626 52.624 52.037 -0.064 0.000 0.759 393 A CB 0.050 18.764 19.000 -0.476 0.000 0.857 393 A HN 0.638 nan 8.150 nan 0.000 0.468 394 Y N -2.056 118.403 120.300 0.264 0.000 2.499 394 Y HA 0.451 5.001 4.550 0.001 0.000 0.347 394 Y C -2.051 173.481 175.900 -0.615 0.000 0.987 394 Y CA -2.588 55.445 58.100 -0.112 0.000 1.044 394 Y CB 1.082 39.512 38.460 -0.051 0.000 1.245 394 Y HN -0.079 nan 8.280 nan 0.000 0.461 395 P HA -0.223 nan 4.420 nan 0.000 0.216 395 P C 1.495 178.673 177.300 -0.203 0.000 1.150 395 P CA 2.598 65.058 63.100 -1.067 0.000 0.843 395 P CB 0.205 31.256 31.700 -1.082 0.000 0.787 396 S N -0.853 114.785 115.700 -0.102 0.000 2.447 396 S HA -0.153 4.318 4.470 0.001 0.000 0.233 396 S C 1.821 176.443 174.600 0.037 0.000 1.006 396 S CA 0.923 59.133 58.200 0.016 0.000 0.957 396 S CB -1.046 62.152 63.200 -0.003 0.000 0.773 396 S HN 0.214 nan 8.310 nan 0.000 0.507 397 E N 0.501 120.744 120.200 0.073 0.000 2.085 397 E HA -0.108 4.243 4.350 0.001 0.000 0.194 397 E C 1.666 178.253 176.600 -0.022 0.000 0.994 397 E CA 1.411 57.899 56.400 0.147 0.000 0.801 397 E CB -0.355 29.571 29.700 0.376 0.000 0.743 397 E HN 0.667 nan 8.360 nan 0.000 0.453 398 F N 1.530 121.173 119.950 -0.512 0.000 2.069 398 F HA -0.260 4.268 4.527 0.001 0.000 0.298 398 F C 2.151 177.813 175.800 -0.230 0.000 1.113 398 F CA 1.273 58.854 58.000 -0.698 0.000 1.214 398 F CB -0.567 38.057 39.000 -0.626 0.000 0.978 398 F HN -0.213 nan 8.300 nan 0.000 0.474 399 V N 1.020 120.802 119.914 -0.220 0.000 2.282 399 V HA -0.390 3.731 4.120 0.001 0.000 0.249 399 V C 2.570 178.565 176.094 -0.164 0.000 1.057 399 V CA 2.490 64.704 62.300 -0.143 0.000 1.032 399 V CB -0.896 30.977 31.823 0.083 0.000 0.645 399 V HN 0.388 nan 8.190 nan 0.000 0.447 400 K N -0.358 119.986 120.400 -0.093 0.000 2.032 400 K HA -0.262 4.059 4.320 0.001 0.000 0.209 400 K C 1.890 178.411 176.600 -0.131 0.000 1.048 400 K CA 2.160 58.409 56.287 -0.063 0.000 0.927 400 K CB -0.254 32.248 32.500 0.004 0.000 0.712 400 K HN 0.451 nan 8.250 nan 0.000 0.441 401 D N -0.116 120.192 120.400 -0.153 0.000 2.117 401 D HA -0.126 4.515 4.640 0.001 0.000 0.197 401 D C 1.897 177.992 176.300 -0.341 0.000 0.987 401 D CA 1.011 54.922 54.000 -0.149 0.000 0.829 401 D CB -0.081 40.731 40.800 0.021 0.000 0.961 401 D HN 0.023 nan 8.370 nan 0.000 0.460 402 V N 0.482 120.048 119.914 -0.580 0.000 2.244 402 V HA -0.246 3.875 4.120 0.001 0.000 0.244 402 V C 2.435 177.998 176.094 -0.886 0.000 1.042 402 V CA 1.583 63.364 62.300 -0.864 0.000 1.006 402 V CB -0.672 30.321 31.823 -1.382 0.000 0.641 402 V HN 0.127 nan 8.190 nan 0.000 0.446 403 Q N 0.095 119.582 119.800 -0.522 0.000 2.248 403 Q HA -0.242 4.099 4.340 0.001 0.000 0.208 403 Q C 1.895 177.735 176.000 -0.268 0.000 0.984 403 Q CA 1.884 57.541 55.803 -0.242 0.000 0.875 403 Q CB -0.698 28.028 28.738 -0.020 0.000 0.910 403 Q HN 0.595 nan 8.270 nan 0.000 0.433 404 L N -0.386 120.667 121.223 -0.283 0.000 2.131 404 L HA -0.089 4.252 4.340 0.001 0.000 0.210 404 L C 1.830 178.532 176.870 -0.280 0.000 1.092 404 L CA 1.592 56.309 54.840 -0.205 0.000 0.759 404 L CB -0.341 41.629 42.059 -0.149 0.000 0.903 404 L HN 0.369 nan 8.230 nan 0.000 0.435 405 I N -1.424 118.829 120.570 -0.529 0.000 2.394 405 I HA -0.256 3.915 4.170 0.001 0.000 0.251 405 I C 1.932 177.739 176.117 -0.517 0.000 1.136 405 I CA 1.043 61.984 61.300 -0.598 0.000 1.425 405 I CB -0.571 36.895 38.000 -0.890 0.000 1.079 405 I HN 0.196 nan 8.210 nan 0.000 0.425 406 F N 1.017 120.787 119.950 -0.299 0.000 2.270 406 F HA -0.057 4.471 4.527 0.001 0.000 0.295 406 F C 2.229 177.953 175.800 -0.127 0.000 1.087 406 F CA 0.538 58.382 58.000 -0.259 0.000 1.365 406 F CB -0.967 37.898 39.000 -0.224 0.000 1.056 406 F HN 0.034 nan 8.300 nan 0.000 0.506 407 D N 0.119 120.556 120.400 0.060 0.000 2.117 407 D HA -0.135 4.505 4.640 0.001 0.000 0.198 407 D C 1.915 178.249 176.300 0.057 0.000 0.982 407 D CA 0.952 54.978 54.000 0.044 0.000 0.828 407 D CB -0.431 40.377 40.800 0.015 0.000 0.967 407 D HN 0.114 nan 8.370 nan 0.000 0.464 408 N N 0.408 119.147 118.700 0.065 0.000 2.104 408 N HA -0.146 4.595 4.740 0.001 0.000 0.190 408 N C 2.037 177.690 175.510 0.239 0.000 1.024 408 N CA 0.734 53.898 53.050 0.191 0.000 0.853 408 N CB -0.833 37.722 38.487 0.115 0.000 1.008 408 N HN 0.266 nan 8.380 nan 0.000 0.424 409 C N 1.042 120.435 119.300 0.154 0.000 2.429 409 C HA -0.046 4.414 4.460 0.001 0.000 0.277 409 C C 2.922 178.011 174.990 0.165 0.000 1.262 409 C CA 1.766 60.911 59.018 0.211 0.000 1.733 409 C CB -1.261 26.618 27.740 0.233 0.000 2.010 409 C HN 0.578 nan 8.230 nan 0.000 0.483 410 S N 0.114 115.877 115.700 0.104 0.000 2.461 410 S HA -0.048 4.423 4.470 0.001 0.000 0.228 410 S C 1.655 176.258 174.600 0.005 0.000 1.005 410 S CA 1.071 59.304 58.200 0.055 0.000 0.942 410 S CB -0.555 62.665 63.200 0.034 0.000 0.776 410 S HN 0.571 nan 8.310 nan 0.000 0.514 411 L N 0.641 121.852 121.223 -0.020 0.000 2.023 411 L HA 0.206 4.547 4.340 0.001 0.000 0.205 411 L C 1.574 178.258 176.870 -0.310 0.000 1.073 411 L CA 1.648 56.366 54.840 -0.203 0.000 0.745 411 L CB -0.624 41.243 42.059 -0.319 0.000 0.900 411 L HN 0.328 nan 8.230 nan 0.000 0.435 412 Y N -0.497 119.819 120.300 0.027 0.000 2.470 412 Y HA 0.233 4.784 4.550 0.001 0.000 0.284 412 Y C 0.168 176.089 175.900 0.034 0.000 1.188 412 Y CA -0.435 57.683 58.100 0.031 0.000 1.269 412 Y CB -0.183 38.294 38.460 0.028 0.000 1.094 412 Y HN 0.177 nan 8.280 nan 0.000 0.518 413 N N -0.226 118.533 118.700 0.098 0.000 2.310 413 N HA 0.161 4.902 4.740 0.001 0.000 0.292 413 N C -0.828 174.702 175.510 0.033 0.000 1.049 413 N CA -0.383 52.712 53.050 0.075 0.000 0.849 413 N CB 1.750 40.295 38.487 0.097 0.000 1.532 413 N HN -0.100 nan 8.380 nan 0.000 0.479 414 T N 0.370 114.938 114.554 0.022 0.000 2.946 414 T HA -0.031 4.320 4.350 0.001 0.000 0.312 414 T C 1.678 176.386 174.700 0.014 0.000 1.066 414 T CA -0.131 61.973 62.100 0.008 0.000 1.138 414 T CB 0.349 69.220 68.868 0.005 0.000 1.014 414 T HN 0.562 nan 8.240 nan 0.000 0.544 415 S N 2.152 117.856 115.700 0.006 0.000 2.419 415 S HA -0.206 4.265 4.470 0.001 0.000 0.235 415 S C 1.606 176.214 174.600 0.014 0.000 1.019 415 S CA 1.125 59.331 58.200 0.010 0.000 0.982 415 S CB -0.519 62.682 63.200 0.002 0.000 0.789 415 S HN 0.897 nan 8.310 nan 0.000 0.490 416 N N 2.005 120.711 118.700 0.011 0.000 2.322 416 N HA 0.055 4.796 4.740 0.001 0.000 0.194 416 N C 0.138 175.657 175.510 0.015 0.000 1.126 416 N CA 0.290 53.347 53.050 0.012 0.000 0.845 416 N CB -0.345 38.146 38.487 0.007 0.000 0.976 416 N HN 0.520 nan 8.380 nan 0.000 0.475 417 S N -1.463 114.249 115.700 0.020 0.000 2.646 417 S HA 0.339 4.809 4.470 0.001 0.000 0.276 417 S C 1.252 175.867 174.600 0.025 0.000 1.222 417 S CA -0.757 57.456 58.200 0.021 0.000 1.014 417 S CB 1.455 64.670 63.200 0.025 0.000 0.991 417 S HN -0.132 nan 8.310 nan 0.000 0.533 418 V N 1.826 121.752 119.914 0.019 0.000 2.332 418 V HA -0.149 3.972 4.120 0.001 0.000 0.248 418 V C 2.462 178.571 176.094 0.025 0.000 1.055 418 V CA 1.883 64.194 62.300 0.019 0.000 1.038 418 V CB -0.859 30.969 31.823 0.008 0.000 0.651 418 V HN 0.807 nan 8.190 nan 0.000 0.450 419 V N 0.190 120.116 119.914 0.020 0.000 2.358 419 V HA -0.226 3.894 4.120 0.001 0.000 0.246 419 V C 2.651 178.805 176.094 0.100 0.000 1.047 419 V CA 1.960 64.277 62.300 0.028 0.000 1.035 419 V CB -1.065 30.759 31.823 0.002 0.000 0.658 419 V HN 0.562 nan 8.190 nan 0.000 0.452 420 A N -0.210 122.660 122.820 0.084 0.000 1.930 420 A HA -0.110 4.211 4.320 0.001 0.000 0.217 420 A C 2.175 179.806 177.584 0.078 0.000 1.175 420 A CA 1.602 53.694 52.037 0.092 0.000 0.627 420 A CB -0.464 18.572 19.000 0.061 0.000 0.815 420 A HN 0.500 nan 8.150 nan 0.000 0.443 421 I N -0.538 120.069 120.570 0.060 0.000 2.202 421 I HA -0.217 3.954 4.170 0.001 0.000 0.242 421 I C 2.580 178.739 176.117 0.070 0.000 1.091 421 I CA 1.697 63.027 61.300 0.050 0.000 1.368 421 I CB -0.738 37.285 38.000 0.039 0.000 1.058 421 I HN 0.228 nan 8.210 nan 0.000 0.410 422 T N 0.602 115.213 114.554 0.095 0.000 2.685 422 T HA -0.208 4.142 4.350 0.001 0.000 0.268 422 T C 1.877 176.691 174.700 0.190 0.000 1.034 422 T CA 1.694 63.879 62.100 0.142 0.000 1.149 422 T CB -0.821 68.122 68.868 0.124 0.000 0.860 422 T HN 0.627 nan 8.240 nan 0.000 0.449 423 G N 1.375 110.303 108.800 0.214 0.000 2.408 423 G HA2 -0.172 3.789 3.960 0.001 0.000 0.217 423 G HA3 -0.172 3.789 3.960 0.001 0.000 0.217 423 G C 1.686 176.507 174.900 -0.130 0.000 1.150 423 G CA 0.443 45.632 45.100 0.147 0.000 0.776 423 G HN 0.352 nan 8.290 nan 0.000 0.542 424 K N 0.429 120.787 120.400 -0.069 0.000 2.155 424 K HA 0.008 4.328 4.320 0.001 0.000 0.203 424 K C 2.247 178.764 176.600 -0.140 0.000 1.052 424 K CA 0.461 56.672 56.287 -0.126 0.000 0.948 424 K CB -0.222 32.247 32.500 -0.051 0.000 0.728 424 K HN 0.146 nan 8.250 nan 0.000 0.448 425 N N 1.519 120.184 118.700 -0.058 0.000 2.013 425 N HA -0.110 4.631 4.740 0.001 0.000 0.195 425 N C 1.966 177.379 175.510 -0.161 0.000 1.051 425 N CA 1.177 54.218 53.050 -0.014 0.000 0.851 425 N CB -0.416 38.151 38.487 0.133 0.000 1.044 425 N HN 0.135 nan 8.380 nan 0.000 0.422 426 I N 1.128 121.579 120.570 -0.200 0.000 2.286 426 I HA -0.233 3.937 4.170 0.001 0.000 0.248 426 I C 2.359 178.212 176.117 -0.440 0.000 1.115 426 I CA 1.031 62.142 61.300 -0.315 0.000 1.392 426 I CB -0.334 37.661 38.000 -0.009 0.000 1.065 426 I HN 0.289 nan 8.210 nan 0.000 0.418 427 E N 0.962 120.643 120.200 -0.866 0.000 2.070 427 E HA -0.246 4.105 4.350 0.001 0.000 0.197 427 E C 2.001 178.438 176.600 -0.272 0.000 1.004 427 E CA 2.108 57.940 56.400 -0.948 0.000 0.805 427 E CB 0.018 29.188 29.700 -0.883 0.000 0.744 427 E HN 0.405 nan 8.360 nan 0.000 0.451 428 T N -0.146 114.291 114.554 -0.196 0.000 2.951 428 T HA -0.133 4.218 4.350 0.001 0.000 0.268 428 T C 1.277 175.948 174.700 -0.048 0.000 1.073 428 T CA 1.006 63.055 62.100 -0.086 0.000 1.134 428 T CB -0.362 68.472 68.868 -0.056 0.000 0.884 428 T HN 0.321 nan 8.240 nan 0.000 0.479 429 Y N 1.177 121.338 120.300 -0.232 0.000 2.133 429 Y HA -0.057 4.493 4.550 0.001 0.000 0.287 429 Y C 1.966 177.807 175.900 -0.098 0.000 1.134 429 Y CA 0.636 58.588 58.100 -0.247 0.000 1.133 429 Y CB -0.691 37.389 38.460 -0.634 0.000 0.987 429 Y HN 0.198 nan 8.280 nan 0.000 0.502 430 F N 1.545 121.352 119.950 -0.238 0.000 2.025 430 F HA -0.310 4.218 4.527 0.001 0.000 0.297 430 F C 2.205 177.894 175.800 -0.186 0.000 1.132 430 F CA 2.418 60.298 58.000 -0.200 0.000 1.191 430 F CB -0.959 38.039 39.000 -0.003 0.000 0.963 430 F HN 0.070 nan 8.300 nan 0.000 0.481 431 N N 0.759 119.358 118.700 -0.169 0.000 2.205 431 N HA -0.197 4.543 4.740 0.001 0.000 0.186 431 N C 1.451 176.814 175.510 -0.245 0.000 1.015 431 N CA 1.380 54.281 53.050 -0.248 0.000 0.862 431 N CB -0.677 37.762 38.487 -0.079 0.000 0.986 431 N HN 0.394 nan 8.380 nan 0.000 0.429 432 N N 1.132 119.709 118.700 -0.206 0.000 2.216 432 N HA -0.059 4.682 4.740 0.001 0.000 0.183 432 N C 1.680 177.059 175.510 -0.218 0.000 1.017 432 N CA 0.602 53.550 53.050 -0.170 0.000 0.861 432 N CB -0.240 38.181 38.487 -0.109 0.000 0.986 432 N HN 0.298 nan 8.380 nan 0.000 0.428 433 Q N 0.245 119.841 119.800 -0.340 0.000 2.170 433 Q HA -0.065 4.276 4.340 0.001 0.000 0.203 433 Q C 1.799 177.644 176.000 -0.260 0.000 0.976 433 Q CA 0.634 56.241 55.803 -0.327 0.000 0.858 433 Q CB -0.286 28.185 28.738 -0.445 0.000 0.907 433 Q HN 0.248 nan 8.270 nan 0.000 0.433 434 L N 0.372 121.380 121.223 -0.359 0.000 2.081 434 L HA -0.194 4.147 4.340 0.001 0.000 0.212 434 L C 2.168 178.986 176.870 -0.087 0.000 1.080 434 L CA 1.511 56.199 54.840 -0.253 0.000 0.754 434 L CB -0.733 41.116 42.059 -0.350 0.000 0.893 434 L HN 0.188 nan 8.230 nan 0.000 0.433 435 I N -2.190 118.315 120.570 -0.107 0.000 2.277 435 I HA -0.152 4.019 4.170 0.001 0.000 0.243 435 I C 1.230 177.325 176.117 -0.038 0.000 1.094 435 I CA 0.090 61.354 61.300 -0.059 0.000 1.393 435 I CB -0.147 37.815 38.000 -0.064 0.000 1.078 435 I HN -0.138 nan 8.210 nan 0.000 0.417 439 Y N 1.350 121.704 120.300 0.091 0.000 2.421 439 Y HA 0.010 4.560 4.550 0.001 0.000 0.292 439 Y C 2.221 178.191 175.900 0.117 0.000 1.136 439 Y CA 1.506 59.731 58.100 0.209 0.000 1.255 439 Y CB 0.261 38.782 38.460 0.101 0.000 0.991 439 Y HN 0.220 nan 8.280 nan 0.000 0.552 440 N N 0.477 119.283 118.700 0.176 0.000 2.453 440 N HA -0.158 4.582 4.740 0.001 0.000 0.183 440 N C 1.023 176.513 175.510 -0.033 0.000 1.041 440 N CA 0.878 53.969 53.050 0.069 0.000 0.900 440 N CB -0.308 38.190 38.487 0.018 0.000 0.961 440 N HN 0.517 nan 8.380 nan 0.000 0.443 441 N N 0.287 118.923 118.700 -0.107 0.000 2.188 441 N HA -0.059 4.681 4.740 0.001 0.000 0.184 441 N C 1.424 176.747 175.510 -0.312 0.000 1.018 441 N CA 0.652 53.563 53.050 -0.231 0.000 0.858 441 N CB -0.395 37.890 38.487 -0.336 0.000 0.989 441 N HN 0.226 nan 8.380 nan 0.000 0.426 442 F N 1.536 121.359 119.950 -0.211 0.000 2.186 442 F HA 0.066 4.594 4.527 0.001 0.000 0.299 442 F C 2.319 177.933 175.800 -0.309 0.000 1.090 442 F CA 0.452 58.272 58.000 -0.299 0.000 1.307 442 F CB -0.402 38.279 39.000 -0.531 0.000 1.019 442 F HN -0.053 nan 8.300 nan 0.000 0.489 443 I N -0.732 119.780 120.570 -0.097 0.000 2.202 443 I HA -0.275 3.896 4.170 0.001 0.000 0.242 443 I C 2.357 178.429 176.117 -0.075 0.000 1.091 443 I CA 1.031 62.281 61.300 -0.084 0.000 1.368 443 I CB -0.376 37.619 38.000 -0.009 0.000 1.058 443 I HN 0.109 nan 8.210 nan 0.000 0.410 444 L N 1.053 122.233 121.223 -0.073 0.000 2.141 444 L HA -0.187 4.154 4.340 0.001 0.000 0.209 444 L C 2.361 179.189 176.870 -0.071 0.000 1.094 444 L CA 1.761 56.560 54.840 -0.068 0.000 0.763 444 L CB -0.498 41.522 42.059 -0.066 0.000 0.908 444 L HN 0.032 nan 8.230 nan 0.000 0.437 445 K N -0.466 119.885 120.400 -0.082 0.000 2.211 445 K HA -0.246 4.075 4.320 0.001 0.000 0.204 445 K C 2.056 178.635 176.600 -0.035 0.000 1.047 445 K CA 1.589 57.842 56.287 -0.058 0.000 0.935 445 K CB -0.037 32.424 32.500 -0.065 0.000 0.728 445 K HN 0.560 nan 8.250 nan 0.000 0.452 446 E N -0.019 120.147 120.200 -0.058 0.000 2.051 446 E HA -0.156 4.195 4.350 0.001 0.000 0.189 446 E C 1.279 177.817 176.600 -0.104 0.000 0.979 446 E CA 0.777 57.130 56.400 -0.079 0.000 0.803 446 E CB 0.191 29.817 29.700 -0.124 0.000 0.761 446 E HN 0.058 nan 8.360 nan 0.000 0.451 447 K N 0.572 120.917 120.400 -0.092 0.000 2.148 447 K HA -0.105 4.216 4.320 0.001 0.000 0.204 447 K C 2.322 178.884 176.600 -0.064 0.000 1.050 447 K CA 1.653 57.889 56.287 -0.084 0.000 0.942 447 K CB -0.625 31.835 32.500 -0.067 0.000 0.724 447 K HN 0.168 nan 8.250 nan 0.000 0.446 448 K N 1.570 121.939 120.400 -0.052 0.000 1.984 448 K HA -0.011 4.310 4.320 0.001 0.000 0.209 448 K C 2.286 178.868 176.600 -0.030 0.000 1.046 448 K CA 1.415 57.679 56.287 -0.038 0.000 0.934 448 K CB -1.048 31.432 32.500 -0.035 0.000 0.717 448 K HN 0.110 nan 8.250 nan 0.000 0.438 449 I N 1.494 122.049 120.570 -0.025 0.000 2.151 449 I HA -0.357 3.814 4.170 0.001 0.000 0.243 449 I C 2.290 178.392 176.117 -0.024 0.000 1.080 449 I CA 1.478 62.772 61.300 -0.009 0.000 1.339 449 I CB -0.279 37.730 38.000 0.016 0.000 1.039 449 I HN 0.415 nan 8.210 nan 0.000 0.409 450 N N 1.109 119.774 118.700 -0.058 0.000 2.080 450 N HA -0.108 4.633 4.740 0.001 0.000 0.189 450 N C 0.900 176.380 175.510 -0.050 0.000 1.036 450 N CA 1.357 54.361 53.050 -0.075 0.000 0.846 450 N CB -1.026 37.379 38.487 -0.137 0.000 1.015 450 N HN 0.495 nan 8.380 nan 0.000 0.423 454 K N 0.670 121.066 120.400 -0.007 0.000 2.519 454 K HA 0.145 4.466 4.320 0.001 0.000 0.196 454 K C 0.561 177.159 176.600 -0.003 0.000 1.041 454 K CA 0.712 56.996 56.287 -0.005 0.000 0.954 454 K CB -0.745 31.749 32.500 -0.010 0.000 0.774 454 K HN 0.198 nan 8.250 nan 0.000 0.480 455 L N 0.000 121.221 121.223 -0.003 0.000 2.949 455 L HA 0.000 4.341 4.340 0.001 0.000 0.249 455 L CA 0.000 54.839 54.840 -0.003 0.000 0.813 455 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502