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 3fn1_1_A DATA FIRST_RESID 350 DATA SEQUENCE PQNIQFSPSA KLQEVLDYLT NSASLQXKSP AITATLEGKN RTLYXQSVTS DATA SEQUENCE IEERTRPNLS KTLKELGLVD GQELAVADVT TPQTVLFKLH FT 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 350 P HA 0.000 nan 4.420 nan 0.000 0.216 350 P C 0.000 177.227 177.300 -0.122 0.000 1.155 350 P CA 0.000 63.031 63.100 -0.115 0.000 0.800 350 P CB 0.000 31.664 31.700 -0.061 0.000 0.726 351 Q N 1.215 120.878 119.800 -0.229 0.000 2.471 351 Q HA 0.320 4.661 4.340 0.001 0.000 0.223 351 Q C -0.238 175.764 176.000 0.005 0.000 1.045 351 Q CA -0.134 55.575 55.803 -0.157 0.000 0.956 351 Q CB 0.917 29.469 28.738 -0.310 0.000 1.249 351 Q HN 0.363 nan 8.270 nan 0.000 0.549 352 N N 0.163 118.923 118.700 0.100 0.000 2.370 352 N HA 0.527 5.267 4.740 0.001 0.000 0.303 352 N C -1.150 174.494 175.510 0.224 0.000 1.103 352 N CA -0.463 52.671 53.050 0.141 0.000 0.848 352 N CB 1.251 39.763 38.487 0.043 0.000 1.235 352 N HN 0.381 nan 8.380 nan 0.000 0.496 353 I N -1.627 119.075 120.570 0.219 0.000 2.582 353 I HA 0.552 4.722 4.170 0.001 0.000 0.292 353 I C -1.193 174.974 176.117 0.083 0.000 1.066 353 I CA -1.032 60.352 61.300 0.141 0.000 1.053 353 I CB 2.161 40.369 38.000 0.347 0.000 1.241 353 I HN 0.190 nan 8.210 nan 0.000 0.421 354 Q N 5.102 124.783 119.800 -0.199 0.000 2.372 354 Q HA 0.700 5.041 4.340 0.001 0.000 0.259 354 Q C -1.618 174.096 176.000 -0.476 0.000 0.993 354 Q CA 0.041 55.761 55.803 -0.137 0.000 0.854 354 Q CB 1.622 30.289 28.738 -0.118 0.000 1.231 354 Q HN 0.597 nan 8.270 nan 0.000 0.462 355 F N -0.374 119.643 119.950 0.113 0.000 2.613 355 F HA 0.515 5.043 4.527 0.002 0.000 0.310 355 F C 0.155 176.062 175.800 0.179 0.000 1.085 355 F CA -1.109 56.957 58.000 0.110 0.000 0.945 355 F CB 1.841 40.904 39.000 0.106 0.000 1.298 355 F HN 0.402 nan 8.300 nan 0.000 0.455 356 S N 1.110 116.959 115.700 0.248 0.000 2.610 356 S HA 0.403 4.874 4.470 0.001 0.000 0.273 356 S C -2.234 172.268 174.600 -0.162 0.000 1.274 356 S CA -1.148 57.066 58.200 0.023 0.000 1.023 356 S CB 1.642 64.826 63.200 -0.026 0.000 0.962 356 S HN 0.358 nan 8.310 nan 0.000 0.523 357 P HA -0.110 nan 4.420 nan 0.000 0.217 357 P C 1.397 178.523 177.300 -0.290 0.000 1.148 357 P CA 1.552 64.162 63.100 -0.817 0.000 0.828 357 P CB -0.122 31.047 31.700 -0.885 0.000 0.783 358 S N -1.938 113.650 115.700 -0.187 0.000 2.593 358 S HA 0.265 4.736 4.470 0.001 0.000 0.217 358 S C 0.985 175.559 174.600 -0.043 0.000 0.966 358 S CA -0.205 57.937 58.200 -0.096 0.000 0.914 358 S CB -0.824 62.328 63.200 -0.080 0.000 0.776 358 S HN 0.083 nan 8.310 nan 0.000 0.523 359 A N 1.748 124.562 122.820 -0.010 0.000 2.440 359 A HA 0.504 4.825 4.320 0.001 0.000 0.251 359 A C 0.103 177.679 177.584 -0.014 0.000 1.089 359 A CA -0.515 51.543 52.037 0.035 0.000 0.779 359 A CB 0.112 19.205 19.000 0.154 0.000 1.022 359 A HN 0.489 nan 8.150 nan 0.000 0.492 360 K N 1.411 121.796 120.400 -0.025 0.000 2.258 360 K HA 0.231 4.552 4.320 0.001 0.000 0.264 360 K C 1.016 177.555 176.600 -0.102 0.000 1.007 360 K CA -0.433 55.821 56.287 -0.055 0.000 0.941 360 K CB 0.392 32.862 32.500 -0.050 0.000 0.966 360 K HN 0.552 nan 8.250 nan 0.000 0.480 361 L N 1.811 122.968 121.223 -0.110 0.000 2.127 361 L HA -0.213 4.128 4.340 0.001 0.000 0.211 361 L C 2.140 178.911 176.870 -0.166 0.000 1.089 361 L CA 1.725 56.480 54.840 -0.143 0.000 0.757 361 L CB -0.452 41.544 42.059 -0.104 0.000 0.899 361 L HN 0.728 nan 8.230 nan 0.000 0.434 362 Q N 0.150 119.861 119.800 -0.148 0.000 2.152 362 Q HA -0.274 4.066 4.340 0.001 0.000 0.206 362 Q C 1.975 177.923 176.000 -0.086 0.000 0.985 362 Q CA 2.304 58.025 55.803 -0.137 0.000 0.863 362 Q CB -0.101 28.569 28.738 -0.115 0.000 0.904 362 Q HN 0.715 nan 8.270 nan 0.000 0.422 363 E N -0.640 119.516 120.200 -0.072 0.000 2.110 363 E HA -0.130 4.220 4.350 0.001 0.000 0.193 363 E C 2.136 178.727 176.600 -0.015 0.000 0.988 363 E CA 1.228 57.639 56.400 0.018 0.000 0.804 363 E CB 0.091 29.853 29.700 0.103 0.000 0.745 363 E HN 0.171 nan 8.360 nan 0.000 0.458 364 V N 1.459 121.170 119.914 -0.338 0.000 2.261 364 V HA -0.250 3.870 4.120 0.001 0.000 0.246 364 V C 2.339 178.391 176.094 -0.069 0.000 1.047 364 V CA 1.483 63.530 62.300 -0.422 0.000 1.015 364 V CB -0.444 31.056 31.823 -0.539 0.000 0.642 364 V HN 0.227 nan 8.190 nan 0.000 0.446 365 L N 0.580 121.759 121.223 -0.072 0.000 2.129 365 L HA -0.228 4.112 4.340 0.001 0.000 0.212 365 L C 2.000 178.882 176.870 0.019 0.000 1.087 365 L CA 2.414 57.246 54.840 -0.012 0.000 0.757 365 L CB -0.686 41.365 42.059 -0.012 0.000 0.896 365 L HN 0.400 nan 8.230 nan 0.000 0.434 366 D N -2.099 118.329 120.400 0.047 0.000 2.097 366 D HA -0.282 4.358 4.640 0.001 0.000 0.197 366 D C 2.039 178.420 176.300 0.134 0.000 0.984 366 D CA 1.377 55.426 54.000 0.081 0.000 0.826 366 D CB -0.226 40.632 40.800 0.097 0.000 0.973 366 D HN 0.507 nan 8.370 nan 0.000 0.460 367 Y N 0.951 121.311 120.300 0.099 0.000 2.145 367 Y HA -0.110 4.441 4.550 0.001 0.000 0.286 367 Y C 1.905 177.837 175.900 0.054 0.000 1.145 367 Y CA 1.428 59.601 58.100 0.122 0.000 1.148 367 Y CB -0.545 38.084 38.460 0.281 0.000 0.981 367 Y HN 0.006 nan 8.280 nan 0.000 0.507 368 L N -0.682 120.435 121.223 -0.177 0.000 2.042 368 L HA -0.267 4.074 4.340 0.001 0.000 0.210 368 L C 2.332 179.088 176.870 -0.190 0.000 1.076 368 L CA 2.041 56.708 54.840 -0.289 0.000 0.749 368 L CB -1.021 40.935 42.059 -0.172 0.000 0.893 368 L HN 0.222 nan 8.230 nan 0.000 0.432 369 T N -0.831 113.669 114.554 -0.090 0.000 2.812 369 T HA -0.072 4.278 4.350 0.001 0.000 0.264 369 T C 1.589 176.258 174.700 -0.052 0.000 1.042 369 T CA 1.221 63.292 62.100 -0.048 0.000 1.140 369 T CB -0.110 68.754 68.868 -0.007 0.000 0.870 369 T HN 0.343 nan 8.240 nan 0.000 0.445 370 N N 0.711 119.383 118.700 -0.047 0.000 2.322 370 N HA 0.103 4.843 4.740 0.001 0.000 0.181 370 N C 0.697 176.188 175.510 -0.031 0.000 1.088 370 N CA 0.021 53.060 53.050 -0.017 0.000 0.885 370 N CB 0.220 38.722 38.487 0.026 0.000 1.013 370 N HN 0.201 nan 8.380 nan 0.000 0.472 371 S N 0.757 116.390 115.700 -0.113 0.000 2.552 371 S HA 0.168 4.639 4.470 0.001 0.000 0.289 371 S C 1.323 175.888 174.600 -0.057 0.000 1.304 371 S CA -0.260 57.875 58.200 -0.108 0.000 1.063 371 S CB 0.878 63.845 63.200 -0.390 0.000 0.848 371 S HN 0.349 nan 8.310 nan 0.000 0.499 372 A N 3.894 126.713 122.820 -0.003 0.000 2.172 372 A HA 0.026 4.346 4.320 0.001 0.000 0.216 372 A C 2.241 179.826 177.584 0.002 0.000 1.154 372 A CA 1.470 53.509 52.037 0.004 0.000 0.701 372 A CB -0.660 18.351 19.000 0.019 0.000 0.789 372 A HN 1.076 nan 8.150 nan 0.000 0.465 373 S N -1.031 114.669 115.700 0.001 0.000 2.468 373 S HA 0.164 4.634 4.470 0.001 0.000 0.226 373 S C 1.742 176.340 174.600 -0.005 0.000 1.051 373 S CA 0.608 58.815 58.200 0.012 0.000 0.943 373 S CB -0.430 62.795 63.200 0.042 0.000 0.810 373 S HN 0.385 nan 8.310 nan 0.000 0.509 374 L N 0.415 121.608 121.223 -0.052 0.000 2.117 374 L HA 0.239 4.580 4.340 0.001 0.000 0.200 374 L C 1.207 178.044 176.870 -0.055 0.000 1.110 374 L CA 0.353 55.157 54.840 -0.060 0.000 0.774 374 L CB -0.987 40.972 42.059 -0.167 0.000 0.934 374 L HN 0.346 nan 8.230 nan 0.000 0.456 378 S N 2.843 118.541 115.700 -0.004 0.000 2.605 378 S HA 0.338 4.808 4.470 0.001 0.000 0.142 378 S C -2.922 171.662 174.600 -0.026 0.000 1.452 378 S CA -0.904 57.291 58.200 -0.008 0.000 1.240 378 S CB 0.726 63.916 63.200 -0.017 0.000 1.538 378 S HN -0.091 nan 8.310 nan 0.000 0.394 379 P HA 0.479 nan 4.420 nan 0.000 0.277 379 P C -0.791 176.476 177.300 -0.055 0.000 1.240 379 P CA -0.366 62.722 63.100 -0.020 0.000 0.798 379 P CB 1.004 32.699 31.700 -0.008 0.000 0.979 380 A N 2.971 125.763 122.820 -0.048 0.000 2.305 380 A HA 0.683 5.004 4.320 0.001 0.000 0.322 380 A C -0.240 177.335 177.584 -0.015 0.000 1.187 380 A CA -0.781 51.217 52.037 -0.065 0.000 0.825 380 A CB 0.100 19.065 19.000 -0.058 0.000 1.164 380 A HN 0.464 nan 8.150 nan 0.000 0.498 381 I N 2.646 123.215 120.570 -0.002 0.000 2.439 381 I HA 0.459 4.630 4.170 0.001 0.000 0.285 381 I C 0.194 176.328 176.117 0.027 0.000 1.021 381 I CA -0.253 61.061 61.300 0.023 0.000 1.091 381 I CB 2.173 40.195 38.000 0.036 0.000 1.242 381 I HN 0.759 nan 8.210 nan 0.000 0.439 382 T N 2.459 117.031 114.554 0.029 0.000 2.901 382 T HA 0.954 5.305 4.350 0.001 0.000 0.293 382 T C -0.754 173.965 174.700 0.032 0.000 1.084 382 T CA -0.917 61.199 62.100 0.027 0.000 1.008 382 T CB 2.483 71.363 68.868 0.019 0.000 1.170 382 T HN 0.742 nan 8.240 nan 0.000 0.509 383 A N 0.848 123.684 122.820 0.026 0.000 2.574 383 A HA 0.709 5.030 4.320 0.001 0.000 0.297 383 A C -0.348 177.247 177.584 0.020 0.000 1.062 383 A CA -0.946 51.106 52.037 0.025 0.000 0.686 383 A CB 1.352 20.365 19.000 0.022 0.000 1.285 383 A HN 0.903 nan 8.150 nan 0.000 0.403 384 T N 2.200 116.765 114.554 0.018 0.000 2.771 384 T HA 0.576 4.926 4.350 0.001 0.000 0.291 384 T C -0.444 174.264 174.700 0.013 0.000 0.954 384 T CA 0.166 62.275 62.100 0.014 0.000 1.045 384 T CB -0.040 68.835 68.868 0.012 0.000 0.917 384 T HN 0.420 nan 8.240 nan 0.000 0.484 385 L N 3.170 124.401 121.223 0.013 0.000 2.406 385 L HA 0.396 4.737 4.340 0.001 0.000 0.272 385 L C 0.268 177.145 176.870 0.012 0.000 0.980 385 L CA -0.714 54.135 54.840 0.013 0.000 0.831 385 L CB 1.542 43.611 42.059 0.016 0.000 1.253 385 L HN 0.755 nan 8.230 nan 0.000 0.406 386 E N 2.611 122.818 120.200 0.011 0.000 2.340 386 E HA -0.253 4.098 4.350 0.001 0.000 0.240 386 E C 1.026 177.631 176.600 0.008 0.000 1.154 386 E CA 0.643 57.048 56.400 0.009 0.000 0.717 386 E CB -1.060 28.646 29.700 0.010 0.000 1.250 386 E HN 1.155 nan 8.360 nan 0.000 0.386 387 G N -0.544 108.260 108.800 0.008 0.000 2.363 387 G HA2 -0.392 3.569 3.960 0.001 0.000 0.238 387 G HA3 -0.392 3.569 3.960 0.001 0.000 0.238 387 G C 0.286 175.190 174.900 0.007 0.000 1.062 387 G CA 0.757 45.861 45.100 0.007 0.000 0.629 387 G HN 0.278 nan 8.290 nan 0.000 0.514 388 K N 1.070 121.475 120.400 0.008 0.000 2.123 388 K HA 0.407 4.727 4.320 0.001 0.000 0.259 388 K C 0.033 176.638 176.600 0.009 0.000 0.960 388 K CA -0.731 55.561 56.287 0.007 0.000 0.872 388 K CB 1.244 33.748 32.500 0.007 0.000 1.079 388 K HN 0.255 nan 8.250 nan 0.000 0.440 389 N N 2.577 121.282 118.700 0.008 0.000 2.483 389 N HA 0.005 4.745 4.740 0.001 0.000 0.264 389 N C -0.849 174.667 175.510 0.010 0.000 1.197 389 N CA 0.248 53.303 53.050 0.010 0.000 0.927 389 N CB 0.634 39.126 38.487 0.008 0.000 1.065 389 N HN 0.409 nan 8.380 nan 0.000 0.461 390 R N 2.010 122.518 120.500 0.013 0.000 2.437 390 R HA 0.229 4.570 4.340 0.001 0.000 0.310 390 R C -0.633 175.677 176.300 0.017 0.000 0.955 390 R CA -0.623 55.486 56.100 0.015 0.000 0.851 390 R CB 1.646 31.956 30.300 0.017 0.000 1.161 390 R HN 0.504 nan 8.270 nan 0.000 0.446 391 T N 4.921 119.484 114.554 0.016 0.000 2.723 391 T HA 0.165 4.515 4.350 0.001 0.000 0.297 391 T C 1.714 176.436 174.700 0.035 0.000 0.925 391 T CA -0.188 61.921 62.100 0.016 0.000 1.030 391 T CB 0.590 69.459 68.868 0.002 0.000 0.905 391 T HN 0.381 nan 8.240 nan 0.000 0.502 392 L N 2.578 123.829 121.223 0.047 0.000 2.049 392 L HA 0.228 4.568 4.340 0.001 0.000 0.203 392 L C 0.539 177.506 176.870 0.161 0.000 1.074 392 L CA 0.998 55.883 54.840 0.074 0.000 0.749 392 L CB -0.073 42.017 42.059 0.053 0.000 0.907 392 L HN 0.577 nan 8.230 nan 0.000 0.439 396 S N -0.272 115.324 115.700 -0.173 0.000 2.502 396 S HA 0.320 4.791 4.470 0.001 0.000 0.215 396 S C 0.172 174.726 174.600 -0.077 0.000 1.009 396 S CA 0.252 58.394 58.200 -0.096 0.000 0.908 396 S CB 0.748 63.901 63.200 -0.078 0.000 0.801 396 S HN 0.269 nan 8.310 nan 0.000 0.505 397 V N 2.909 122.766 119.914 -0.095 0.000 2.378 397 V HA 0.243 4.364 4.120 0.001 0.000 0.288 397 V C 1.412 177.469 176.094 -0.062 0.000 1.016 397 V CA -0.116 62.144 62.300 -0.067 0.000 0.840 397 V CB 1.044 32.830 31.823 -0.063 0.000 0.994 397 V HN 0.564 nan 8.190 nan 0.000 0.431 398 T N 1.612 116.143 114.554 -0.039 0.000 2.635 398 T HA -0.243 4.107 4.350 0.001 0.000 0.267 398 T C 2.008 176.696 174.700 -0.020 0.000 1.040 398 T CA 2.081 64.167 62.100 -0.025 0.000 1.156 398 T CB -0.449 68.410 68.868 -0.013 0.000 0.863 398 T HN 0.782 nan 8.240 nan 0.000 0.430 399 S N 1.319 117.008 115.700 -0.019 0.000 2.447 399 S HA 0.059 4.530 4.470 0.001 0.000 0.233 399 S C 2.078 176.670 174.600 -0.014 0.000 1.006 399 S CA 0.852 59.045 58.200 -0.012 0.000 0.957 399 S CB -0.817 62.376 63.200 -0.010 0.000 0.773 399 S HN 0.636 nan 8.310 nan 0.000 0.507 400 I N 1.037 121.588 120.570 -0.031 0.000 2.585 400 I HA 0.028 4.199 4.170 0.001 0.000 0.254 400 I C 2.962 179.052 176.117 -0.045 0.000 1.129 400 I CA 0.826 62.104 61.300 -0.038 0.000 1.455 400 I CB -0.284 37.681 38.000 -0.058 0.000 1.111 400 I HN 0.270 nan 8.210 nan 0.000 0.433 401 E N 1.722 121.877 120.200 -0.075 0.000 2.118 401 E HA -0.244 4.106 4.350 0.001 0.000 0.195 401 E C 1.792 178.431 176.600 0.065 0.000 0.992 401 E CA 1.560 57.918 56.400 -0.071 0.000 0.804 401 E CB 0.100 29.746 29.700 -0.090 0.000 0.741 401 E HN 0.534 nan 8.360 nan 0.000 0.458 402 E N -0.358 119.865 120.200 0.038 0.000 2.112 402 E HA -0.122 4.228 4.350 0.001 0.000 0.190 402 E C 2.238 178.869 176.600 0.052 0.000 0.979 402 E CA 0.547 56.977 56.400 0.049 0.000 0.814 402 E CB 0.002 29.718 29.700 0.026 0.000 0.762 402 E HN -0.026 nan 8.360 nan 0.000 0.460 403 R N 0.423 120.947 120.500 0.039 0.000 2.200 403 R HA -0.028 4.313 4.340 0.001 0.000 0.208 403 R C 1.993 178.327 176.300 0.055 0.000 1.033 403 R CA 1.459 57.581 56.100 0.036 0.000 1.000 403 R CB 0.169 30.481 30.300 0.020 0.000 0.906 403 R HN 0.166 nan 8.270 nan 0.000 0.462 404 T N -3.425 111.183 114.554 0.090 0.000 3.069 404 T HA 0.149 4.499 4.350 0.001 0.000 0.252 404 T C 1.632 176.467 174.700 0.226 0.000 1.053 404 T CA -0.322 61.864 62.100 0.143 0.000 0.964 404 T CB 0.040 68.998 68.868 0.149 0.000 1.005 404 T HN 0.083 nan 8.240 nan 0.000 0.532 405 R N 2.081 122.710 120.500 0.215 0.000 2.105 405 R HA -0.018 4.322 4.340 0.001 0.000 0.239 405 R C -0.673 175.619 176.300 -0.014 0.000 1.135 405 R CA 1.574 57.754 56.100 0.133 0.000 0.967 405 R CB -1.009 29.365 30.300 0.123 0.000 0.861 405 R HN 0.368 nan 8.270 nan 0.000 0.442 406 P HA -0.066 nan 4.420 nan 0.000 0.230 406 P C -0.058 177.223 177.300 -0.030 0.000 1.158 406 P CA 0.936 64.026 63.100 -0.017 0.000 0.769 406 P CB -0.158 31.542 31.700 0.000 0.000 0.807 407 N N -0.056 118.633 118.700 -0.018 0.000 2.453 407 N HA -0.033 4.707 4.740 0.001 0.000 0.183 407 N C 1.781 177.244 175.510 -0.079 0.000 1.041 407 N CA 0.614 53.649 53.050 -0.025 0.000 0.900 407 N CB -0.699 37.800 38.487 0.019 0.000 0.961 407 N HN 0.271 nan 8.380 nan 0.000 0.443 408 L N 0.600 121.732 121.223 -0.151 0.000 2.131 408 L HA -0.123 4.217 4.340 0.001 0.000 0.210 408 L C 2.120 178.911 176.870 -0.132 0.000 1.092 408 L CA 1.153 55.866 54.840 -0.212 0.000 0.759 408 L CB -0.470 41.388 42.059 -0.335 0.000 0.903 408 L HN 0.210 nan 8.230 nan 0.000 0.435 409 S N -1.567 114.077 115.700 -0.094 0.000 2.527 409 S HA 0.008 4.479 4.470 0.001 0.000 0.222 409 S C 0.813 175.382 174.600 -0.051 0.000 0.985 409 S CA -0.098 58.063 58.200 -0.065 0.000 0.921 409 S CB -0.156 63.014 63.200 -0.050 0.000 0.772 409 S HN 0.256 nan 8.310 nan 0.000 0.529 410 K N 2.958 123.328 120.400 -0.050 0.000 2.270 410 K HA 0.260 4.581 4.320 0.001 0.000 0.276 410 K C 0.470 177.048 176.600 -0.038 0.000 1.023 410 K CA -0.046 56.219 56.287 -0.036 0.000 0.955 410 K CB 0.849 33.334 32.500 -0.025 0.000 0.975 410 K HN 0.426 nan 8.250 nan 0.000 0.471 411 T N -0.361 114.175 114.554 -0.030 0.000 2.860 411 T HA 0.120 4.470 4.350 0.001 0.000 0.299 411 T C 1.584 176.277 174.700 -0.011 0.000 1.045 411 T CA -0.582 61.500 62.100 -0.030 0.000 1.071 411 T CB 0.440 69.285 68.868 -0.039 0.000 0.985 411 T HN 0.476 nan 8.240 nan 0.000 0.537 412 L N 0.636 121.864 121.223 0.008 0.000 2.042 412 L HA -0.096 4.245 4.340 0.001 0.000 0.210 412 L C 3.052 179.985 176.870 0.104 0.000 1.076 412 L CA 1.403 56.291 54.840 0.080 0.000 0.749 412 L CB -0.754 41.428 42.059 0.204 0.000 0.893 412 L HN 0.720 nan 8.230 nan 0.000 0.432 413 K N 0.903 121.323 120.400 0.035 0.000 2.032 413 K HA -0.244 4.076 4.320 0.001 0.000 0.209 413 K C 1.960 178.573 176.600 0.021 0.000 1.048 413 K CA 1.813 58.109 56.287 0.015 0.000 0.927 413 K CB -0.117 32.336 32.500 -0.078 0.000 0.712 413 K HN 0.338 nan 8.250 nan 0.000 0.441 414 E N 0.176 120.377 120.200 0.002 0.000 2.118 414 E HA -0.130 4.220 4.350 0.001 0.000 0.195 414 E C 2.004 178.611 176.600 0.012 0.000 0.992 414 E CA 0.977 57.378 56.400 0.001 0.000 0.804 414 E CB -0.010 29.684 29.700 -0.009 0.000 0.741 414 E HN 0.244 nan 8.360 nan 0.000 0.458 415 L N -1.029 120.206 121.223 0.020 0.000 2.465 415 L HA 0.055 4.395 4.340 0.001 0.000 0.224 415 L C 1.279 178.169 176.870 0.032 0.000 1.145 415 L CA 0.543 55.397 54.840 0.023 0.000 0.834 415 L CB 0.133 42.206 42.059 0.022 0.000 0.944 415 L HN 0.359 nan 8.230 nan 0.000 0.451 416 G N 0.247 109.074 108.800 0.044 0.000 2.140 416 G HA2 -0.223 3.737 3.960 0.001 0.000 0.211 416 G HA3 -0.223 3.737 3.960 0.001 0.000 0.211 416 G C -0.076 174.862 174.900 0.062 0.000 1.013 416 G CA -0.525 44.604 45.100 0.047 0.000 0.705 416 G HN 0.164 nan 8.290 nan 0.000 0.508 417 L N 1.013 122.293 121.223 0.096 0.000 2.276 417 L HA 0.634 4.974 4.340 0.001 0.000 0.286 417 L C 1.125 178.091 176.870 0.161 0.000 1.061 417 L CA -1.219 53.683 54.840 0.103 0.000 0.807 417 L CB 1.489 43.613 42.059 0.109 0.000 1.177 417 L HN 0.214 nan 8.230 nan 0.000 0.429 418 V N -1.070 118.883 119.914 0.064 0.000 2.863 418 V HA 0.380 4.501 4.120 0.001 0.000 0.307 418 V C -0.057 175.957 176.094 -0.133 0.000 1.061 418 V CA -0.957 61.384 62.300 0.067 0.000 1.024 418 V CB 1.658 33.504 31.823 0.039 0.000 1.049 418 V HN 0.671 nan 8.190 nan 0.000 0.471 419 D N 2.073 122.414 120.400 -0.099 0.000 2.458 419 D HA 0.418 5.058 4.640 0.001 0.000 0.243 419 D C 1.240 177.406 176.300 -0.224 0.000 1.146 419 D CA 1.859 55.649 54.000 -0.351 0.000 0.877 419 D CB 0.691 41.500 40.800 0.014 0.000 1.176 419 D HN 1.457 nan 8.370 nan 0.000 0.461 420 G N 2.858 111.495 108.800 -0.272 0.000 2.175 420 G HA2 -0.310 3.651 3.960 0.001 0.000 0.244 420 G HA3 -0.310 3.651 3.960 0.001 0.000 0.244 420 G C 0.427 175.270 174.900 -0.094 0.000 0.982 420 G CA 0.374 45.403 45.100 -0.119 0.000 0.641 420 G HN 0.710 nan 8.290 nan 0.000 0.527 421 Q N 0.953 120.671 119.800 -0.136 0.000 2.364 421 Q HA 0.402 4.743 4.340 0.001 0.000 0.267 421 Q C 0.095 176.076 176.000 -0.031 0.000 0.999 421 Q CA 0.186 55.946 55.803 -0.072 0.000 0.886 421 Q CB 0.278 28.971 28.738 -0.075 0.000 1.243 421 Q HN 0.554 nan 8.270 nan 0.000 0.415 422 E N 3.646 123.848 120.200 0.002 0.000 2.227 422 E HA 0.262 4.613 4.350 0.001 0.000 0.282 422 E C -0.865 175.768 176.600 0.054 0.000 1.015 422 E CA -0.329 56.093 56.400 0.038 0.000 0.823 422 E CB 0.996 30.714 29.700 0.029 0.000 1.081 422 E HN 0.503 nan 8.360 nan 0.000 0.396 423 L N 1.821 123.106 121.223 0.103 0.000 2.307 423 L HA 0.490 4.830 4.340 0.001 0.000 0.284 423 L C 0.027 176.983 176.870 0.145 0.000 1.023 423 L CA -0.973 53.930 54.840 0.104 0.000 0.810 423 L CB 1.516 43.633 42.059 0.097 0.000 1.231 423 L HN 0.521 nan 8.230 nan 0.000 0.423 424 A N 3.768 126.648 122.820 0.099 0.000 2.316 424 A HA 0.554 4.874 4.320 0.001 0.000 0.311 424 A C -0.286 177.363 177.584 0.109 0.000 1.339 424 A CA -0.449 51.648 52.037 0.099 0.000 0.960 424 A CB 0.529 19.563 19.000 0.057 0.000 1.152 424 A HN 0.554 nan 8.150 nan 0.000 0.547 425 V N 0.976 120.994 119.914 0.172 0.000 2.628 425 V HA 0.972 5.093 4.120 0.001 0.000 0.306 425 V C -0.121 176.049 176.094 0.127 0.000 1.045 425 V CA -0.049 62.335 62.300 0.141 0.000 0.905 425 V CB 1.298 33.200 31.823 0.132 0.000 0.997 425 V HN 1.615 nan 8.190 nan 0.000 0.436 426 A N 3.559 126.420 122.820 0.069 0.000 2.515 426 A HA 0.935 5.256 4.320 0.001 0.000 0.296 426 A C -1.069 176.531 177.584 0.027 0.000 1.094 426 A CA -0.297 51.770 52.037 0.050 0.000 0.718 426 A CB 2.031 21.048 19.000 0.028 0.000 1.307 426 A HN 1.232 nan 8.150 nan 0.000 0.408 427 D N -0.954 119.460 120.400 0.024 0.000 2.665 427 D HA 0.407 5.047 4.640 0.001 0.000 0.287 427 D C 0.710 177.014 176.300 0.007 0.000 1.266 427 D CA -0.114 53.892 54.000 0.010 0.000 0.830 427 D CB 1.281 42.090 40.800 0.016 0.000 1.356 427 D HN 0.310 nan 8.370 nan 0.000 0.437 428 V N -0.036 119.878 119.914 0.001 0.000 2.490 428 V HA -0.129 3.992 4.120 0.001 0.000 0.250 428 V C 2.089 178.186 176.094 0.005 0.000 1.061 428 V CA 2.331 64.631 62.300 0.000 0.000 1.064 428 V CB -1.355 30.466 31.823 -0.003 0.000 0.670 428 V HN 0.811 nan 8.190 nan 0.000 0.461 429 T N -1.785 112.774 114.554 0.008 0.000 3.100 429 T HA 0.026 4.376 4.350 0.001 0.000 0.253 429 T C 0.829 175.539 174.700 0.017 0.000 1.118 429 T CA 0.626 62.732 62.100 0.010 0.000 1.058 429 T CB -0.594 68.279 68.868 0.009 0.000 0.953 429 T HN 0.622 nan 8.240 nan 0.000 0.515 430 T N 0.245 114.813 114.554 0.023 0.000 2.799 430 T HA 0.501 4.851 4.350 0.001 0.000 0.286 430 T C -1.887 172.822 174.700 0.016 0.000 0.973 430 T CA -1.670 60.446 62.100 0.027 0.000 1.035 430 T CB 1.635 70.530 68.868 0.045 0.000 0.932 430 T HN -0.139 nan 8.240 nan 0.000 0.469 431 P HA -0.014 nan 4.420 nan 0.000 0.216 431 P C 0.464 177.767 177.300 0.005 0.000 1.153 431 P CA 0.937 64.040 63.100 0.005 0.000 0.844 431 P CB 0.192 31.893 31.700 0.002 0.000 0.787 432 Q N -2.437 117.366 119.800 0.006 0.000 2.587 432 Q HA 0.427 4.767 4.340 0.001 0.000 0.293 432 Q C -0.965 175.044 176.000 0.014 0.000 1.083 432 Q CA -0.878 54.929 55.803 0.007 0.000 0.792 432 Q CB 0.476 29.214 28.738 0.000 0.000 1.484 432 Q HN -0.315 nan 8.270 nan 0.000 0.446 433 T N 1.150 115.714 114.554 0.017 0.000 2.871 433 T HA 0.188 4.539 4.350 0.001 0.000 0.296 433 T C -0.271 174.442 174.700 0.022 0.000 0.998 433 T CA -0.068 62.051 62.100 0.031 0.000 1.162 433 T CB 0.114 68.999 68.868 0.028 0.000 0.947 433 T HN 0.334 nan 8.240 nan 0.000 0.536 434 V N 5.582 125.524 119.914 0.046 0.000 2.398 434 V HA 0.377 4.498 4.120 0.001 0.000 0.286 434 V C 0.318 176.403 176.094 -0.014 0.000 1.026 434 V CA -0.848 61.435 62.300 -0.027 0.000 0.868 434 V CB 1.440 33.231 31.823 -0.053 0.000 0.982 434 V HN 0.713 nan 8.190 nan 0.000 0.443 435 L N 4.611 125.768 121.223 -0.111 0.000 2.375 435 L HA 0.542 4.882 4.340 0.001 0.000 0.271 435 L C -0.919 175.818 176.870 -0.221 0.000 1.107 435 L CA -0.055 54.757 54.840 -0.046 0.000 0.806 435 L CB 0.970 43.011 42.059 -0.030 0.000 1.146 435 L HN 0.475 nan 8.230 nan 0.000 0.447 436 F N 1.643 121.617 119.950 0.042 0.000 2.518 436 F HA 0.363 4.891 4.527 0.001 0.000 0.323 436 F C 0.075 175.901 175.800 0.044 0.000 1.129 436 F CA -0.772 57.265 58.000 0.062 0.000 0.920 436 F CB 1.749 40.808 39.000 0.098 0.000 1.160 436 F HN 0.270 nan 8.300 nan 0.000 0.440 437 K N 3.839 124.345 120.400 0.178 0.000 2.258 437 K HA 0.489 4.809 4.320 0.001 0.000 0.284 437 K C -1.116 175.559 176.600 0.126 0.000 1.051 437 K CA -0.678 55.672 56.287 0.106 0.000 0.923 437 K CB 0.829 33.362 32.500 0.055 0.000 1.046 437 K HN 0.640 nan 8.250 nan 0.000 0.474 438 L N 5.561 126.812 121.223 0.048 0.000 2.261 438 L HA 0.221 4.562 4.340 0.001 0.000 0.289 438 L C -1.041 175.790 176.870 -0.066 0.000 1.059 438 L CA -0.123 54.714 54.840 -0.005 0.000 0.816 438 L CB 0.250 42.218 42.059 -0.152 0.000 1.191 438 L HN 0.686 nan 8.230 nan 0.000 0.431 439 H N 5.356 124.409 119.070 -0.028 0.000 2.641 439 H HA 0.302 4.859 4.556 0.001 0.000 0.295 439 H C -1.003 174.395 175.328 0.117 0.000 1.070 439 H CA -0.345 55.701 56.048 -0.003 0.000 1.257 439 H CB 0.229 30.000 29.762 0.014 0.000 1.393 439 H HN 0.594 nan 8.280 nan 0.000 0.464 440 F N 5.583 125.351 119.950 -0.303 0.000 2.490 440 F HA 0.022 4.549 4.527 0.000 0.000 0.357 440 F C 1.241 176.835 175.800 -0.343 0.000 1.166 440 F CA -0.452 57.414 58.000 -0.223 0.000 1.116 440 F CB 0.333 39.253 39.000 -0.133 0.000 1.171 440 F HN 0.579 nan 8.300 nan 0.000 0.576 441 T N 0.000 114.570 114.554 0.026 0.000 3.816 441 T HA 0.000 4.350 4.350 0.001 0.000 0.228 441 T CA 0.000 62.106 62.100 0.009 0.000 1.349 441 T CB 0.000 68.914 68.868 0.076 0.000 0.612 441 T HN 0.000 nan 8.240 nan 0.000 0.658