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 1t4o_1_A DATA FIRST_RESID 363 DATA SEQUENCE TDKLDMNAKR QLYSLIGYAS LRLHYVTVKK PTAVDPNSIV ECRVGDGTVL DATA SEQUENCE GTGVGRNIKI AGIRAAENAL RDKKMLDFYA K 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 363 T HA 0.000 nan 4.350 nan 0.000 0.228 363 T C 0.000 174.699 174.700 -0.002 0.000 1.109 363 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 363 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 364 D N 3.368 123.767 120.400 -0.003 0.000 2.749 364 D HA 0.324 4.964 4.640 -0.000 0.000 0.338 364 D C 0.045 176.343 176.300 -0.004 0.000 1.236 364 D CA -0.438 53.560 54.000 -0.004 0.000 0.845 364 D CB 0.639 41.436 40.800 -0.005 0.000 1.080 364 D HN 0.344 nan 8.370 nan 0.000 0.497 365 K N 0.724 121.122 120.400 -0.003 0.000 2.382 365 K HA 0.502 4.822 4.320 -0.000 0.000 0.275 365 K C -0.653 175.945 176.600 -0.002 0.000 1.009 365 K CA -0.120 56.166 56.287 -0.002 0.000 0.970 365 K CB 0.593 33.093 32.500 -0.001 0.000 0.934 365 K HN 0.340 nan 8.250 nan 0.000 0.479 366 L N 2.328 123.549 121.223 -0.003 0.000 2.735 366 L HA 0.249 4.588 4.340 -0.000 0.000 0.258 366 L C -2.062 174.805 176.870 -0.006 0.000 0.920 366 L CA -0.627 54.211 54.840 -0.005 0.000 0.958 366 L CB 1.787 43.841 42.059 -0.009 0.000 1.499 366 L HN 0.632 nan 8.230 nan 0.000 0.441 367 D N 5.469 125.867 120.400 -0.003 0.000 2.347 367 D HA 0.307 4.947 4.640 -0.000 0.000 0.235 367 D C 0.740 177.035 176.300 -0.008 0.000 1.149 367 D CA -0.381 53.617 54.000 -0.003 0.000 0.850 367 D CB 1.145 41.947 40.800 0.003 0.000 1.061 367 D HN 0.563 nan 8.370 nan 0.000 0.487 368 M N 2.703 122.295 119.600 -0.013 0.000 2.558 368 M HA 0.024 4.504 4.480 -0.000 0.000 0.255 368 M C 0.947 177.235 176.300 -0.021 0.000 1.113 368 M CA 0.554 55.841 55.300 -0.022 0.000 1.097 368 M CB -0.780 31.806 32.600 -0.022 0.000 1.426 368 M HN 0.465 nan 8.290 nan 0.000 0.488 369 N N 0.459 119.153 118.700 -0.011 0.000 2.467 369 N HA 0.098 4.838 4.740 -0.000 0.000 0.184 369 N C 1.720 177.233 175.510 0.006 0.000 1.106 369 N CA 0.326 53.374 53.050 -0.004 0.000 0.892 369 N CB 0.225 38.712 38.487 0.001 0.000 0.969 369 N HN 0.277 nan 8.380 nan 0.000 0.454 370 A N 1.964 124.788 122.820 0.007 0.000 1.927 370 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 370 A C 2.074 179.688 177.584 0.050 0.000 1.185 370 A CA 1.420 53.473 52.037 0.027 0.000 0.639 370 A CB -0.255 18.760 19.000 0.025 0.000 0.820 370 A HN 0.197 nan 8.150 nan 0.000 0.451 371 K N -0.985 119.431 120.400 0.026 0.000 2.002 371 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 371 K C 2.336 178.999 176.600 0.105 0.000 1.048 371 K CA 1.634 57.959 56.287 0.063 0.000 0.930 371 K CB -0.239 32.218 32.500 -0.072 0.000 0.714 371 K HN 0.370 nan 8.250 nan 0.000 0.438 372 R N 0.870 121.398 120.500 0.047 0.000 2.091 372 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 372 R C 2.472 178.823 176.300 0.084 0.000 1.136 372 R CA 1.654 57.785 56.100 0.053 0.000 0.959 372 R CB -0.184 30.123 30.300 0.012 0.000 0.856 372 R HN 0.146 nan 8.270 nan 0.000 0.437 373 Q N 0.556 120.393 119.800 0.062 0.000 2.016 373 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 373 Q C 1.881 177.916 176.000 0.059 0.000 0.978 373 Q CA 1.444 57.276 55.803 0.050 0.000 0.833 373 Q CB -0.428 28.331 28.738 0.035 0.000 0.895 373 Q HN 0.280 nan 8.270 nan 0.000 0.427 374 L N -0.335 120.935 121.223 0.078 0.000 2.079 374 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 374 L C 2.050 178.947 176.870 0.044 0.000 1.081 374 L CA 1.811 56.690 54.840 0.064 0.000 0.752 374 L CB -0.632 41.485 42.059 0.095 0.000 0.896 374 L HN 0.397 nan 8.230 nan 0.000 0.433 375 Y N -0.910 119.389 120.300 -0.003 0.000 2.263 375 Y HA -0.162 4.386 4.550 -0.003 0.000 0.292 375 Y C 2.660 178.515 175.900 -0.075 0.000 1.130 375 Y CA 1.634 59.718 58.100 -0.027 0.000 1.179 375 Y CB -0.138 38.325 38.460 0.005 0.000 0.998 375 Y HN 0.173 nan 8.280 nan 0.000 0.532 376 S N -0.136 115.624 115.700 0.100 0.000 2.419 376 S HA -0.144 4.326 4.470 -0.000 0.000 0.235 376 S C 1.680 176.225 174.600 -0.092 0.000 1.019 376 S CA 1.097 59.305 58.200 0.014 0.000 0.982 376 S CB -0.280 62.940 63.200 0.034 0.000 0.789 376 S HN 0.250 nan 8.310 nan 0.000 0.490 377 L N 0.672 121.828 121.223 -0.111 0.000 2.200 377 L HA 0.350 4.689 4.340 -0.000 0.000 0.200 377 L C 1.542 178.258 176.870 -0.256 0.000 1.072 377 L CA 1.406 56.175 54.840 -0.118 0.000 0.787 377 L CB -0.474 41.556 42.059 -0.047 0.000 0.957 377 L HN 0.415 nan 8.230 nan 0.000 0.459 378 I N -4.210 116.170 120.570 -0.317 0.000 3.966 378 I HA 0.398 4.568 4.170 -0.000 0.000 0.324 378 I C 0.823 176.579 176.117 -0.602 0.000 1.517 378 I CA -0.071 60.983 61.300 -0.409 0.000 1.117 378 I CB 0.059 37.982 38.000 -0.127 0.000 1.190 378 I HN 0.121 nan 8.210 nan 0.000 0.466 379 G N 1.448 109.745 108.800 -0.839 0.000 3.581 379 G HA2 0.181 4.141 3.960 -0.000 0.000 0.255 379 G HA3 0.181 4.141 3.960 -0.000 0.000 0.255 379 G C -0.396 174.018 174.900 -0.809 0.000 1.121 379 G CA -0.294 44.032 45.100 -1.289 0.000 1.739 379 G HN 0.302 nan 8.290 nan 0.000 0.646 380 Y N 0.236 120.381 120.300 -0.259 0.000 2.712 380 Y HA 0.180 4.729 4.550 -0.001 0.000 0.333 380 Y C 1.795 177.657 175.900 -0.063 0.000 1.225 380 Y CA 0.125 58.160 58.100 -0.108 0.000 1.499 380 Y CB 0.720 39.147 38.460 -0.056 0.000 1.288 380 Y HN 0.315 nan 8.280 nan 0.000 0.575 381 A N 2.088 125.004 122.820 0.160 0.000 1.917 381 A HA -0.279 4.040 4.320 -0.000 0.000 0.219 381 A C 2.347 179.990 177.584 0.099 0.000 1.182 381 A CA 2.343 54.456 52.037 0.127 0.000 0.633 381 A CB -1.253 17.813 19.000 0.110 0.000 0.819 381 A HN 0.844 nan 8.150 nan 0.000 0.448 382 S N -1.118 114.642 115.700 0.100 0.000 2.440 382 S HA -0.094 4.375 4.470 -0.000 0.000 0.238 382 S C 1.591 176.231 174.600 0.067 0.000 1.010 382 S CA 1.513 59.749 58.200 0.060 0.000 0.972 382 S CB -0.317 62.898 63.200 0.025 0.000 0.774 382 S HN 0.264 nan 8.310 nan 0.000 0.501 383 L N 1.253 122.535 121.223 0.098 0.000 2.446 383 L HA 0.380 4.720 4.340 -0.000 0.000 0.219 383 L C 0.899 177.796 176.870 0.044 0.000 1.116 383 L CA 0.663 55.553 54.840 0.084 0.000 0.844 383 L CB -1.097 41.025 42.059 0.106 0.000 0.970 383 L HN 0.344 nan 8.230 nan 0.000 0.457 384 R N -0.353 120.174 120.500 0.045 0.000 3.264 384 R HA -0.207 4.133 4.340 -0.000 0.000 0.251 384 R C 0.081 176.443 176.300 0.104 0.000 0.971 384 R CA 0.301 56.417 56.100 0.027 0.000 0.658 384 R CB -2.503 27.762 30.300 -0.058 0.000 1.095 384 R HN 0.258 nan 8.270 nan 0.000 0.443 385 L N 3.071 124.366 121.223 0.120 0.000 2.410 385 L HA 0.187 4.527 4.340 -0.000 0.000 0.273 385 L C 0.532 177.539 176.870 0.228 0.000 1.144 385 L CA -0.139 54.764 54.840 0.105 0.000 0.863 385 L CB 0.299 42.344 42.059 -0.024 0.000 1.140 385 L HN 0.302 nan 8.230 nan 0.000 0.463 386 H N 2.744 121.732 119.070 -0.138 0.000 3.012 386 H HA 0.291 4.852 4.556 0.009 0.000 0.367 386 H C -1.948 173.208 175.328 -0.287 0.000 1.211 386 H CA -0.936 55.061 56.048 -0.084 0.000 1.139 386 H CB 0.590 30.352 29.762 -0.000 0.000 1.838 386 H HN 0.425 nan 8.280 nan 0.000 0.550 387 Y N 1.134 121.422 120.300 -0.021 0.000 2.330 387 Y HA 0.414 4.959 4.550 -0.009 0.000 0.336 387 Y C 0.469 176.324 175.900 -0.075 0.000 1.036 387 Y CA -0.611 57.443 58.100 -0.076 0.000 1.125 387 Y CB 2.028 40.475 38.460 -0.022 0.000 1.194 387 Y HN 0.595 nan 8.280 nan 0.000 0.469 388 V N 1.796 121.705 119.914 -0.009 0.000 2.638 388 V HA 0.513 4.633 4.120 -0.000 0.000 0.306 388 V C -0.477 175.631 176.094 0.024 0.000 1.052 388 V CA -0.464 61.843 62.300 0.012 0.000 0.885 388 V CB 1.852 33.665 31.823 -0.015 0.000 0.999 388 V HN 0.740 nan 8.190 nan 0.000 0.424 389 T N 5.551 120.127 114.554 0.038 0.000 2.752 389 T HA 0.297 4.647 4.350 -0.000 0.000 0.295 389 T C 1.018 175.729 174.700 0.018 0.000 0.923 389 T CA 0.558 62.675 62.100 0.029 0.000 1.112 389 T CB 0.933 69.817 68.868 0.028 0.000 0.884 389 T HN 1.300 nan 8.240 nan 0.000 0.525 390 V N 1.763 121.683 119.914 0.011 0.000 3.660 390 V HA 0.454 4.573 4.120 -0.000 0.000 0.276 390 V C 0.466 176.564 176.094 0.007 0.000 1.317 390 V CA 0.096 62.400 62.300 0.006 0.000 1.097 390 V CB -0.540 31.282 31.823 -0.001 0.000 0.863 390 V HN 0.699 nan 8.190 nan 0.000 0.438 391 K N 1.272 121.677 120.400 0.008 0.000 2.656 391 K HA 0.426 4.746 4.320 -0.000 0.000 0.253 391 K C -0.811 175.794 176.600 0.008 0.000 1.002 391 K CA -0.521 55.770 56.287 0.007 0.000 0.880 391 K CB 1.779 34.282 32.500 0.005 0.000 1.232 391 K HN 0.200 nan 8.250 nan 0.000 0.456 392 K N 4.564 124.968 120.400 0.008 0.000 2.144 392 K HA 0.427 4.747 4.320 -0.000 0.000 0.270 392 K C -2.168 174.435 176.600 0.005 0.000 1.005 392 K CA -2.041 54.250 56.287 0.007 0.000 0.932 392 K CB 0.779 33.284 32.500 0.008 0.000 1.021 392 K HN 0.443 nan 8.250 nan 0.000 0.462 393 P HA 0.123 nan 4.420 nan 0.000 0.276 393 P C -1.005 176.296 177.300 0.002 0.000 1.244 393 P CA -0.286 62.815 63.100 0.002 0.000 0.801 393 P CB 1.283 32.983 31.700 0.000 0.000 1.006 394 T N -3.472 111.082 114.554 0.001 0.000 2.838 394 T HA 0.625 4.974 4.350 -0.000 0.000 0.292 394 T C 1.024 175.725 174.700 0.001 0.000 1.113 394 T CA -0.230 61.871 62.100 0.001 0.000 1.008 394 T CB 1.023 69.892 68.868 0.002 0.000 1.259 394 T HN 0.238 nan 8.240 nan 0.000 0.520 395 A N 0.465 123.285 122.820 0.000 0.000 1.898 395 A HA 0.104 4.423 4.320 -0.000 0.000 0.216 395 A C 2.377 179.961 177.584 0.000 0.000 1.181 395 A CA 1.900 53.937 52.037 0.000 0.000 0.620 395 A CB -1.266 17.734 19.000 0.000 0.000 0.819 395 A HN 1.374 nan 8.150 nan 0.000 0.442 396 V N -0.508 119.406 119.914 0.001 0.000 2.358 396 V HA -0.031 4.089 4.120 -0.000 0.000 0.246 396 V C 0.331 176.425 176.094 0.001 0.000 1.047 396 V CA 2.356 64.656 62.300 0.001 0.000 1.035 396 V CB -0.249 31.574 31.823 0.001 0.000 0.658 396 V HN 0.463 nan 8.190 nan 0.000 0.452 397 D N 0.042 120.442 120.400 0.001 0.000 2.440 397 D HA 0.407 5.046 4.640 -0.000 0.000 0.252 397 D C -1.870 174.431 176.300 0.001 0.000 1.180 397 D CA -2.282 51.719 54.000 0.001 0.000 0.894 397 D CB 1.884 42.684 40.800 0.001 0.000 1.111 397 D HN 0.190 nan 8.370 nan 0.000 0.544 398 P HA -0.099 nan 4.420 nan 0.000 0.225 398 P C 0.065 177.365 177.300 -0.000 0.000 1.148 398 P CA 0.245 63.345 63.100 -0.000 0.000 0.779 398 P CB 0.286 31.985 31.700 -0.001 0.000 0.780 399 N N 0.585 119.285 118.700 0.000 0.000 2.454 399 N HA 0.084 4.823 4.740 -0.000 0.000 0.254 399 N C -0.056 175.455 175.510 0.002 0.000 1.228 399 N CA 0.603 53.653 53.050 0.001 0.000 0.900 399 N CB 0.052 38.540 38.487 0.001 0.000 1.089 399 N HN 0.001 nan 8.380 nan 0.000 0.449 400 S N 1.791 117.492 115.700 0.002 0.000 2.454 400 S HA 0.587 5.057 4.470 -0.000 0.000 0.306 400 S C 0.115 174.719 174.600 0.007 0.000 1.100 400 S CA -0.663 57.539 58.200 0.004 0.000 1.087 400 S CB 0.923 64.125 63.200 0.002 0.000 1.019 400 S HN 0.333 nan 8.310 nan 0.000 0.480 401 I N 2.663 123.238 120.570 0.009 0.000 2.406 401 I HA 0.513 4.683 4.170 -0.000 0.000 0.290 401 I C -0.911 175.216 176.117 0.016 0.000 0.999 401 I CA -0.767 60.539 61.300 0.011 0.000 1.124 401 I CB 1.810 39.814 38.000 0.007 0.000 1.289 401 I HN 0.284 nan 8.210 nan 0.000 0.441 402 V N 5.404 125.334 119.914 0.026 0.000 2.656 402 V HA 0.405 4.525 4.120 -0.000 0.000 0.307 402 V C -0.390 175.728 176.094 0.039 0.000 1.051 402 V CA -0.774 61.553 62.300 0.045 0.000 0.893 402 V CB 1.993 33.864 31.823 0.079 0.000 0.999 402 V HN 0.669 nan 8.190 nan 0.000 0.426 403 E N 1.797 121.999 120.200 0.002 0.000 2.204 403 E HA 0.440 4.790 4.350 -0.000 0.000 0.276 403 E C -0.862 175.649 176.600 -0.149 0.000 0.974 403 E CA -0.507 55.860 56.400 -0.055 0.000 0.815 403 E CB 2.085 31.733 29.700 -0.088 0.000 1.119 403 E HN 0.746 nan 8.360 nan 0.000 0.393 404 C N 4.320 123.492 119.300 -0.215 0.000 2.285 404 C HA 0.450 4.910 4.460 -0.000 0.000 0.335 404 C C -0.298 174.441 174.990 -0.418 0.000 1.267 404 C CA -0.425 58.280 59.018 -0.521 0.000 1.762 404 C CB -0.884 26.603 27.740 -0.421 0.000 2.365 404 C HN 0.703 nan 8.230 nan 0.000 0.527 405 R N 4.184 124.365 120.500 -0.530 0.000 2.854 405 R HA 0.725 5.065 4.340 -0.000 0.000 0.271 405 R C -0.312 175.844 176.300 -0.240 0.000 0.994 405 R CA -0.701 55.165 56.100 -0.390 0.000 0.945 405 R CB 1.892 31.907 30.300 -0.476 0.000 1.194 405 R HN 0.703 nan 8.270 nan 0.000 0.476 406 V N -1.089 118.762 119.914 -0.105 0.000 3.369 406 V HA 0.463 4.583 4.120 -0.000 0.000 0.309 406 V C 1.360 177.556 176.094 0.170 0.000 1.069 406 V CA -0.161 62.143 62.300 0.006 0.000 1.042 406 V CB 0.971 32.717 31.823 -0.128 0.000 1.192 406 V HN 0.921 nan 8.190 nan 0.000 0.447 407 G N 0.780 109.640 108.800 0.101 0.000 2.422 407 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 407 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 407 G C 0.892 175.833 174.900 0.069 0.000 1.146 407 G CA 1.025 46.154 45.100 0.049 0.000 0.769 407 G HN 1.033 nan 8.290 nan 0.000 0.547 408 D N -0.074 120.375 120.400 0.083 0.000 2.338 408 D HA 0.203 4.842 4.640 -0.000 0.000 0.239 408 D C 1.725 178.069 176.300 0.073 0.000 1.095 408 D CA 0.679 54.724 54.000 0.075 0.000 0.888 408 D CB -0.631 40.223 40.800 0.091 0.000 0.899 408 D HN 0.469 nan 8.370 nan 0.000 0.525 409 G N -0.109 108.744 108.800 0.088 0.000 2.234 409 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 409 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 409 G C 0.523 175.438 174.900 0.025 0.000 0.987 409 G CA 0.671 45.809 45.100 0.064 0.000 0.625 409 G HN 0.810 nan 8.290 nan 0.000 0.532 410 T N 0.166 114.741 114.554 0.036 0.000 2.901 410 T HA 0.497 4.847 4.350 -0.000 0.000 0.301 410 T C 0.458 175.140 174.700 -0.029 0.000 1.012 410 T CA 0.225 62.340 62.100 0.024 0.000 1.135 410 T CB 1.264 70.180 68.868 0.080 0.000 0.936 410 T HN 0.761 nan 8.240 nan 0.000 0.539 411 V N 6.694 126.585 119.914 -0.038 0.000 2.439 411 V HA 0.329 4.448 4.120 -0.000 0.000 0.282 411 V C 0.970 177.028 176.094 -0.060 0.000 1.039 411 V CA -0.436 61.820 62.300 -0.073 0.000 0.913 411 V CB 1.328 33.118 31.823 -0.055 0.000 0.983 411 V HN 0.933 nan 8.190 nan 0.000 0.460 412 L N 3.512 124.679 121.223 -0.092 0.000 2.638 412 L HA 0.593 4.933 4.340 -0.000 0.000 0.232 412 L C 0.905 177.754 176.870 -0.036 0.000 1.099 412 L CA 0.410 55.212 54.840 -0.062 0.000 0.883 412 L CB 0.461 42.452 42.059 -0.114 0.000 1.136 412 L HN 0.791 nan 8.230 nan 0.000 0.492 413 G N -0.520 108.254 108.800 -0.044 0.000 2.717 413 G HA2 0.464 4.424 3.960 -0.000 0.000 0.300 413 G HA3 0.464 4.424 3.960 -0.000 0.000 0.300 413 G C -1.246 173.645 174.900 -0.015 0.000 1.424 413 G CA -0.264 44.827 45.100 -0.016 0.000 1.033 413 G HN -0.256 nan 8.290 nan 0.000 0.577 414 T N 0.574 115.129 114.554 0.002 0.000 2.848 414 T HA 0.785 5.134 4.350 -0.000 0.000 0.285 414 T C 0.294 175.006 174.700 0.020 0.000 0.995 414 T CA -0.107 61.997 62.100 0.007 0.000 0.970 414 T CB 1.867 70.734 68.868 -0.002 0.000 0.976 414 T HN 1.059 nan 8.240 nan 0.000 0.441 415 G N 0.953 109.771 108.800 0.030 0.000 2.498 415 G HA2 0.716 4.676 3.960 -0.000 0.000 0.312 415 G HA3 0.716 4.676 3.960 -0.000 0.000 0.312 415 G C -1.510 173.401 174.900 0.019 0.000 1.230 415 G CA -0.682 44.434 45.100 0.028 0.000 0.968 415 G HN 0.700 nan 8.290 nan 0.000 0.481 416 V N 0.026 119.947 119.914 0.013 0.000 2.733 416 V HA 0.945 5.065 4.120 -0.000 0.000 0.306 416 V C 0.427 176.524 176.094 0.004 0.000 1.084 416 V CA 0.230 62.535 62.300 0.008 0.000 0.905 416 V CB 1.320 33.146 31.823 0.006 0.000 1.010 416 V HN 1.491 nan 8.190 nan 0.000 0.424 417 G N 3.663 112.465 108.800 0.002 0.000 2.428 417 G HA2 0.384 4.344 3.960 -0.000 0.000 0.304 417 G HA3 0.384 4.344 3.960 -0.000 0.000 0.304 417 G C 0.097 174.995 174.900 -0.003 0.000 1.303 417 G CA -0.140 44.959 45.100 -0.001 0.000 0.825 417 G HN 0.712 nan 8.290 nan 0.000 0.484 418 R N -0.457 120.040 120.500 -0.004 0.000 2.152 418 R HA 0.039 4.379 4.340 -0.000 0.000 0.232 418 R C 0.800 177.097 176.300 -0.006 0.000 1.117 418 R CA 1.583 57.680 56.100 -0.005 0.000 0.981 418 R CB -0.449 29.848 30.300 -0.005 0.000 0.870 418 R HN 0.534 nan 8.270 nan 0.000 0.451 419 N N -1.205 117.489 118.700 -0.009 0.000 2.761 419 N HA 0.234 4.974 4.740 -0.000 0.000 0.283 419 N C 0.443 175.946 175.510 -0.012 0.000 1.377 419 N CA -0.875 52.169 53.050 -0.010 0.000 0.791 419 N CB 0.682 39.161 38.487 -0.014 0.000 1.540 419 N HN -0.170 nan 8.380 nan 0.000 0.539 420 I N -0.152 120.410 120.570 -0.013 0.000 2.179 420 I HA -0.200 3.969 4.170 -0.000 0.000 0.242 420 I C 1.863 177.961 176.117 -0.032 0.000 1.088 420 I CA 1.234 62.526 61.300 -0.013 0.000 1.357 420 I CB -0.397 37.598 38.000 -0.009 0.000 1.051 420 I HN 0.582 nan 8.210 nan 0.000 0.409 421 K N 1.093 121.466 120.400 -0.044 0.000 2.009 421 K HA -0.153 4.166 4.320 -0.000 0.000 0.210 421 K C 2.090 178.650 176.600 -0.067 0.000 1.049 421 K CA 1.510 57.755 56.287 -0.070 0.000 0.929 421 K CB -0.207 32.255 32.500 -0.063 0.000 0.714 421 K HN 0.238 nan 8.250 nan 0.000 0.440 422 I N 0.990 121.535 120.570 -0.043 0.000 2.208 422 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 422 I C 2.522 178.624 176.117 -0.026 0.000 1.097 422 I CA 1.170 62.450 61.300 -0.033 0.000 1.363 422 I CB -0.488 37.499 38.000 -0.021 0.000 1.051 422 I HN 0.215 nan 8.210 nan 0.000 0.413 423 A N 1.023 123.832 122.820 -0.017 0.000 1.883 423 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 423 A C 2.444 180.034 177.584 0.009 0.000 1.186 423 A CA 2.025 54.062 52.037 0.000 0.000 0.624 423 A CB -1.447 17.558 19.000 0.008 0.000 0.822 423 A HN 0.465 nan 8.150 nan 0.000 0.444 424 G N -0.512 108.275 108.800 -0.022 0.000 2.443 424 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.219 424 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.219 424 G C 1.469 176.320 174.900 -0.082 0.000 1.131 424 G CA 1.032 46.109 45.100 -0.038 0.000 0.775 424 G HN 0.472 nan 8.290 nan 0.000 0.547 425 I N 0.041 120.557 120.570 -0.089 0.000 2.286 425 I HA -0.076 4.093 4.170 -0.000 0.000 0.245 425 I C 2.923 179.042 176.117 0.004 0.000 1.104 425 I CA 0.668 61.933 61.300 -0.058 0.000 1.397 425 I CB -0.065 37.898 38.000 -0.062 0.000 1.072 425 I HN 0.040 nan 8.210 nan 0.000 0.417 426 R N 0.677 121.184 120.500 0.011 0.000 2.120 426 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 426 R C 2.320 178.649 176.300 0.049 0.000 1.123 426 R CA 1.339 57.454 56.100 0.025 0.000 0.975 426 R CB -0.498 29.813 30.300 0.018 0.000 0.866 426 R HN 0.355 nan 8.270 nan 0.000 0.446 427 A N 1.143 124.011 122.820 0.081 0.000 2.015 427 A HA -0.030 4.289 4.320 -0.000 0.000 0.219 427 A C 2.264 179.919 177.584 0.119 0.000 1.163 427 A CA 1.568 53.669 52.037 0.106 0.000 0.646 427 A CB -0.260 18.838 19.000 0.163 0.000 0.806 427 A HN 0.373 nan 8.150 nan 0.000 0.448 428 A N -0.835 122.078 122.820 0.155 0.000 1.943 428 A HA 0.045 4.365 4.320 -0.000 0.000 0.213 428 A C 1.888 179.518 177.584 0.077 0.000 1.181 428 A CA 1.172 53.295 52.037 0.145 0.000 0.653 428 A CB -0.350 18.766 19.000 0.194 0.000 0.833 428 A HN 0.551 nan 8.150 nan 0.000 0.451 429 E N 0.118 120.354 120.200 0.059 0.000 2.118 429 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 429 E C 1.473 178.093 176.600 0.034 0.000 0.992 429 E CA 1.459 57.881 56.400 0.037 0.000 0.804 429 E CB -0.030 29.685 29.700 0.026 0.000 0.741 429 E HN 0.539 nan 8.360 nan 0.000 0.458 430 N N -0.356 118.366 118.700 0.036 0.000 2.333 430 N HA -0.013 4.727 4.740 -0.000 0.000 0.178 430 N C 1.395 176.921 175.510 0.027 0.000 1.018 430 N CA 1.002 54.069 53.050 0.027 0.000 0.882 430 N CB -0.201 38.301 38.487 0.024 0.000 0.984 430 N HN 0.150 nan 8.380 nan 0.000 0.434 431 A N 1.204 124.043 122.820 0.031 0.000 1.877 431 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 431 A C 2.230 179.834 177.584 0.034 0.000 1.186 431 A CA 0.895 52.946 52.037 0.025 0.000 0.620 431 A CB -0.856 18.151 19.000 0.012 0.000 0.822 431 A HN 0.215 nan 8.150 nan 0.000 0.443 432 L N -1.056 120.189 121.223 0.037 0.000 2.129 432 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 432 L C 2.729 179.618 176.870 0.032 0.000 1.087 432 L CA 1.509 56.370 54.840 0.036 0.000 0.757 432 L CB -0.385 41.695 42.059 0.035 0.000 0.896 432 L HN 0.362 nan 8.230 nan 0.000 0.434 433 R N -0.805 119.713 120.500 0.029 0.000 2.236 433 R HA -0.051 4.289 4.340 -0.000 0.000 0.208 433 R C 0.565 176.881 176.300 0.027 0.000 1.036 433 R CA 0.273 56.388 56.100 0.025 0.000 1.001 433 R CB -0.116 30.197 30.300 0.020 0.000 0.896 433 R HN 0.122 nan 8.270 nan 0.000 0.464 434 D N 1.191 121.609 120.400 0.032 0.000 2.453 434 D HA 0.015 4.655 4.640 -0.000 0.000 0.223 434 D C 0.365 176.693 176.300 0.048 0.000 1.183 434 D CA 0.027 54.048 54.000 0.035 0.000 0.933 434 D CB 0.665 41.486 40.800 0.035 0.000 1.038 434 D HN -0.138 nan 8.370 nan 0.000 0.513 435 K N 2.633 123.058 120.400 0.042 0.000 2.155 435 K HA -0.078 4.241 4.320 -0.000 0.000 0.203 435 K C 1.662 178.299 176.600 0.061 0.000 1.052 435 K CA 0.673 56.989 56.287 0.049 0.000 0.948 435 K CB 0.125 32.647 32.500 0.037 0.000 0.728 435 K HN 0.373 nan 8.250 nan 0.000 0.448 436 K N 0.833 121.265 120.400 0.052 0.000 2.032 436 K HA -0.069 4.251 4.320 -0.000 0.000 0.209 436 K C 2.170 178.826 176.600 0.094 0.000 1.048 436 K CA 1.296 57.619 56.287 0.060 0.000 0.927 436 K CB -0.177 32.341 32.500 0.030 0.000 0.712 436 K HN 0.051 nan 8.250 nan 0.000 0.441 437 M N 1.284 120.938 119.600 0.090 0.000 2.080 437 M HA -0.187 4.292 4.480 -0.000 0.000 0.260 437 M C 1.868 178.326 176.300 0.264 0.000 1.068 437 M CA 1.754 57.150 55.300 0.161 0.000 1.109 437 M CB -0.429 32.260 32.600 0.148 0.000 1.342 437 M HN 0.181 nan 8.290 nan 0.000 0.405 438 L N -0.096 121.235 121.223 0.180 0.000 2.083 438 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 438 L C 2.190 179.156 176.870 0.160 0.000 1.083 438 L CA 1.649 56.588 54.840 0.165 0.000 0.752 438 L CB -0.945 41.172 42.059 0.097 0.000 0.899 438 L HN 0.305 nan 8.230 nan 0.000 0.433 439 D N -0.023 120.456 120.400 0.132 0.000 2.104 439 D HA -0.267 4.373 4.640 -0.000 0.000 0.194 439 D C 2.003 178.367 176.300 0.107 0.000 0.994 439 D CA 1.348 55.409 54.000 0.102 0.000 0.830 439 D CB -0.064 40.785 40.800 0.081 0.000 0.959 439 D HN 0.195 nan 8.370 nan 0.000 0.452 440 F N -0.397 119.541 119.950 -0.019 0.000 2.051 440 F HA -0.179 4.350 4.527 0.003 0.000 0.296 440 F C 1.932 177.669 175.800 -0.106 0.000 1.122 440 F CA 1.563 59.495 58.000 -0.112 0.000 1.201 440 F CB -0.538 38.323 39.000 -0.233 0.000 0.978 440 F HN 0.036 nan 8.300 nan 0.000 0.472 441 Y N -0.164 120.310 120.300 0.289 0.000 2.439 441 Y HA 0.047 4.597 4.550 0.000 0.000 0.292 441 Y C 2.184 178.172 175.900 0.147 0.000 1.130 441 Y CA 0.389 58.603 58.100 0.190 0.000 1.254 441 Y CB -0.584 38.008 38.460 0.220 0.000 1.000 441 Y HN 0.134 nan 8.280 nan 0.000 0.554 442 A N 0.782 123.749 122.820 0.245 0.000 2.223 442 A HA 0.068 4.388 4.320 -0.000 0.000 0.222 442 A C 0.544 178.194 177.584 0.110 0.000 1.317 442 A CA 0.010 52.188 52.037 0.234 0.000 0.985 442 A CB -1.301 17.782 19.000 0.138 0.000 0.858 442 A HN 0.463 nan 8.150 nan 0.000 0.496 443 K N 0.000 120.383 120.400 -0.028 0.000 0.000 443 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 443 K CA 0.000 56.174 56.287 -0.189 0.000 0.000 443 K CB 0.000 32.384 32.500 -0.194 0.000 0.000 443 K HN 0.000 nan 8.250 nan 0.000 0.000