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 1p3p_1_A DATA FIRST_RESID 436 DATA SEQUENCE KKPHRYRPGT VALREIRRYQ KSTELLIRKL PFQRLVREIA QDFKTDLRFQ DATA SEQUENCE SSAVMALQEA SEAYLVALFE DTNLCAIHAK RVTIMPKDIQ LARRIRGERA 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 436 K HA 0.000 nan 4.320 nan 0.000 0.191 436 K C 0.000 176.598 176.600 -0.003 0.000 0.988 436 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 436 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 437 K N 2.084 122.484 120.400 0.001 0.000 3.029 437 K HA 0.385 4.705 4.320 -0.000 0.000 0.169 437 K C -2.631 173.972 176.600 0.004 0.000 1.090 437 K CA -1.450 54.837 56.287 -0.001 0.000 0.883 437 K CB 1.613 34.117 32.500 0.006 0.000 1.080 437 K HN 0.106 nan 8.250 nan 0.000 0.613 438 P HA -0.151 nan 4.420 nan 0.000 0.225 438 P C -0.163 177.121 177.300 -0.027 0.000 1.054 438 P CA 0.589 63.684 63.100 -0.007 0.000 1.244 438 P CB -0.432 31.257 31.700 -0.018 0.000 1.310 439 H N 4.095 123.109 119.070 -0.094 0.000 2.886 439 H HA 0.219 4.775 4.556 -0.000 0.000 0.329 439 H C 0.053 175.271 175.328 -0.183 0.000 1.044 439 H CA 0.381 56.334 56.048 -0.158 0.000 1.456 439 H CB 0.544 30.186 29.762 -0.201 0.000 1.464 439 H HN 0.276 nan 8.280 nan 0.000 0.573 440 R N 4.987 125.039 120.500 -0.747 0.000 2.564 440 R HA 0.192 4.532 4.340 -0.000 0.000 0.284 440 R C -1.426 174.577 176.300 -0.495 0.000 1.031 440 R CA -0.661 55.197 56.100 -0.404 0.000 0.904 440 R CB 1.277 31.465 30.300 -0.187 0.000 1.199 440 R HN 0.564 nan 8.270 nan 0.000 0.443 441 Y N 2.850 123.098 120.300 -0.086 0.000 2.304 441 Y HA 0.305 4.855 4.550 0.000 0.000 0.328 441 Y C 0.910 176.790 175.900 -0.032 0.000 1.123 441 Y CA -0.462 57.625 58.100 -0.023 0.000 1.218 441 Y CB 1.028 39.536 38.460 0.081 0.000 1.207 441 Y HN 0.280 nan 8.280 nan 0.000 0.495 442 R N 3.480 124.069 120.500 0.150 0.000 2.738 442 R HA 0.132 4.472 4.340 -0.000 0.000 0.268 442 R C -2.469 173.871 176.300 0.066 0.000 1.062 442 R CA -1.689 54.454 56.100 0.071 0.000 1.158 442 R CB -0.284 30.044 30.300 0.046 0.000 1.046 442 R HN 0.373 nan 8.270 nan 0.000 0.493 443 P HA -0.035 nan 4.420 nan 0.000 0.263 443 P C 0.562 177.873 177.300 0.018 0.000 1.195 443 P CA 1.030 64.146 63.100 0.026 0.000 0.762 443 P CB 0.539 32.248 31.700 0.015 0.000 0.799 444 G N 2.325 111.131 108.800 0.011 0.000 2.279 444 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.223 444 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.223 444 G C 1.346 176.237 174.900 -0.015 0.000 1.015 444 G CA 0.454 45.552 45.100 -0.003 0.000 0.621 444 G HN 0.445 nan 8.290 nan 0.000 0.506 445 T N 0.984 115.531 114.554 -0.012 0.000 2.746 445 T HA -0.016 4.333 4.350 -0.000 0.000 0.267 445 T C 2.498 177.124 174.700 -0.124 0.000 1.039 445 T CA 2.091 64.157 62.100 -0.056 0.000 1.142 445 T CB -0.165 68.683 68.868 -0.033 0.000 0.866 445 T HN 0.376 nan 8.240 nan 0.000 0.444 446 V N 1.401 121.250 119.914 -0.107 0.000 2.591 446 V HA 0.001 4.121 4.120 -0.000 0.000 0.249 446 V C 2.792 178.849 176.094 -0.061 0.000 1.053 446 V CA 1.219 63.446 62.300 -0.122 0.000 1.068 446 V CB -1.114 30.675 31.823 -0.056 0.000 0.689 446 V HN 0.472 nan 8.190 nan 0.000 0.462 447 A N 0.179 122.979 122.820 -0.033 0.000 1.877 447 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 447 A C 2.129 179.702 177.584 -0.019 0.000 1.186 447 A CA 1.715 53.742 52.037 -0.016 0.000 0.620 447 A CB -0.582 18.407 19.000 -0.018 0.000 0.822 447 A HN 0.394 nan 8.150 nan 0.000 0.443 448 L N -0.362 120.841 121.223 -0.034 0.000 2.042 448 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 448 L C 2.528 179.371 176.870 -0.044 0.000 1.076 448 L CA 2.152 56.972 54.840 -0.034 0.000 0.749 448 L CB -0.801 41.235 42.059 -0.037 0.000 0.893 448 L HN 0.500 nan 8.230 nan 0.000 0.432 449 R N -0.518 119.939 120.500 -0.073 0.000 2.120 449 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 449 R C 2.080 178.333 176.300 -0.078 0.000 1.123 449 R CA 1.395 57.438 56.100 -0.094 0.000 0.975 449 R CB 0.004 30.215 30.300 -0.148 0.000 0.866 449 R HN 0.465 nan 8.270 nan 0.000 0.446 450 E N -0.024 120.157 120.200 -0.032 0.000 2.107 450 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 450 E C 1.971 178.632 176.600 0.101 0.000 0.982 450 E CA 1.147 57.567 56.400 0.032 0.000 0.809 450 E CB -0.002 29.789 29.700 0.152 0.000 0.756 450 E HN 0.389 nan 8.360 nan 0.000 0.459 451 I N 0.790 121.401 120.570 0.067 0.000 2.226 451 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 451 I C 2.510 178.647 176.117 0.033 0.000 1.100 451 I CA 1.065 62.406 61.300 0.069 0.000 1.374 451 I CB -0.164 37.850 38.000 0.023 0.000 1.057 451 I HN -0.006 nan 8.210 nan 0.000 0.413 452 R N 0.347 120.839 120.500 -0.014 0.000 2.091 452 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 452 R C 2.489 178.749 176.300 -0.067 0.000 1.136 452 R CA 1.585 57.663 56.100 -0.036 0.000 0.959 452 R CB -0.324 29.946 30.300 -0.050 0.000 0.856 452 R HN 0.275 nan 8.270 nan 0.000 0.437 453 R N -0.440 119.978 120.500 -0.138 0.000 2.066 453 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 453 R C 1.697 177.838 176.300 -0.266 0.000 1.131 453 R CA 1.739 57.683 56.100 -0.260 0.000 0.955 453 R CB -0.310 29.723 30.300 -0.446 0.000 0.851 453 R HN 0.309 nan 8.270 nan 0.000 0.432 454 Y N 0.592 120.878 120.300 -0.022 0.000 2.439 454 Y HA -0.046 4.504 4.550 -0.000 0.000 0.292 454 Y C 2.264 178.157 175.900 -0.012 0.000 1.130 454 Y CA 0.826 58.916 58.100 -0.017 0.000 1.254 454 Y CB 0.183 38.632 38.460 -0.019 0.000 1.000 454 Y HN 0.208 nan 8.280 nan 0.000 0.554 455 Q N -0.057 119.804 119.800 0.101 0.000 2.432 455 Q HA -0.086 4.254 4.340 -0.000 0.000 0.205 455 Q C 1.605 177.623 176.000 0.030 0.000 0.945 455 Q CA 0.658 56.498 55.803 0.062 0.000 0.924 455 Q CB 0.104 28.866 28.738 0.040 0.000 1.016 455 Q HN 0.502 nan 8.270 nan 0.000 0.503 456 K N 0.413 120.817 120.400 0.007 0.000 2.166 456 K HA 0.008 4.328 4.320 -0.000 0.000 0.201 456 K C 1.201 177.800 176.600 -0.001 0.000 1.052 456 K CA 0.599 56.880 56.287 -0.010 0.000 0.969 456 K CB 0.370 32.847 32.500 -0.039 0.000 0.761 456 K HN 0.073 nan 8.250 nan 0.000 0.459 457 S N -0.278 115.428 115.700 0.009 0.000 2.707 457 S HA 0.163 4.633 4.470 -0.000 0.000 0.276 457 S C 0.795 175.424 174.600 0.048 0.000 1.179 457 S CA -0.292 57.922 58.200 0.023 0.000 0.992 457 S CB 1.510 64.722 63.200 0.021 0.000 1.030 457 S HN 0.231 nan 8.310 nan 0.000 0.554 458 T N -3.146 111.432 114.554 0.040 0.000 3.058 458 T HA 0.272 4.622 4.350 -0.000 0.000 0.278 458 T C -0.313 174.405 174.700 0.031 0.000 0.974 458 T CA -0.402 61.718 62.100 0.035 0.000 0.893 458 T CB -0.486 68.393 68.868 0.019 0.000 1.138 458 T HN 0.688 nan 8.240 nan 0.000 0.529 459 E N 2.074 122.299 120.200 0.042 0.000 2.422 459 E HA 0.426 4.776 4.350 -0.000 0.000 0.260 459 E C -0.084 176.527 176.600 0.018 0.000 1.108 459 E CA -0.501 55.917 56.400 0.030 0.000 0.943 459 E CB 0.255 29.982 29.700 0.044 0.000 0.961 459 E HN 0.383 nan 8.360 nan 0.000 0.443 460 L N 1.654 122.869 121.223 -0.013 0.000 2.439 460 L HA 0.056 4.396 4.340 -0.000 0.000 0.269 460 L C 0.858 177.709 176.870 -0.032 0.000 1.179 460 L CA -0.092 54.720 54.840 -0.047 0.000 0.828 460 L CB 0.186 42.189 42.059 -0.093 0.000 1.106 460 L HN 0.568 nan 8.230 nan 0.000 0.467 461 L N 2.945 124.137 121.223 -0.052 0.000 2.664 461 L HA 0.323 4.663 4.340 -0.000 0.000 0.233 461 L C 0.373 177.215 176.870 -0.046 0.000 1.113 461 L CA 0.012 54.816 54.840 -0.060 0.000 0.896 461 L CB 0.233 42.215 42.059 -0.127 0.000 1.163 461 L HN 0.468 nan 8.230 nan 0.000 0.497 462 I N 0.420 120.965 120.570 -0.043 0.000 2.488 462 I HA 0.229 4.399 4.170 -0.000 0.000 0.299 462 I C 0.392 176.512 176.117 0.005 0.000 0.984 462 I CA -0.613 60.687 61.300 0.001 0.000 1.250 462 I CB 1.285 39.306 38.000 0.036 0.000 1.389 462 I HN 0.061 nan 8.210 nan 0.000 0.488 463 R N 4.581 125.104 120.500 0.040 0.000 2.491 463 R HA 0.126 4.466 4.340 -0.000 0.000 0.283 463 R C 0.878 177.219 176.300 0.068 0.000 1.072 463 R CA -0.378 55.746 56.100 0.040 0.000 1.048 463 R CB 0.859 31.183 30.300 0.040 0.000 0.983 463 R HN 0.569 nan 8.270 nan 0.000 0.450 464 K N 1.507 121.935 120.400 0.046 0.000 1.991 464 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 464 K C 1.961 178.624 176.600 0.106 0.000 1.049 464 K CA 1.380 57.707 56.287 0.068 0.000 0.932 464 K CB -0.263 32.256 32.500 0.031 0.000 0.717 464 K HN 0.357 nan 8.250 nan 0.000 0.441 465 L N 1.755 123.017 121.223 0.065 0.000 1.989 465 L HA -0.136 4.204 4.340 -0.000 0.000 0.211 465 L C -1.179 175.718 176.870 0.045 0.000 1.071 465 L CA 1.950 56.818 54.840 0.047 0.000 0.749 465 L CB -1.123 40.953 42.059 0.028 0.000 0.890 465 L HN 0.056 nan 8.230 nan 0.000 0.431 466 P HA -0.219 nan 4.420 nan 0.000 0.215 466 P C 1.715 179.031 177.300 0.028 0.000 1.153 466 P CA 1.570 64.691 63.100 0.034 0.000 0.853 466 P CB -0.277 31.452 31.700 0.048 0.000 0.788 467 F N 0.326 120.255 119.950 -0.036 0.000 2.186 467 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 467 F C 2.455 178.207 175.800 -0.080 0.000 1.090 467 F CA 1.463 59.435 58.000 -0.047 0.000 1.307 467 F CB -0.514 38.464 39.000 -0.037 0.000 1.019 467 F HN -0.137 nan 8.300 nan 0.000 0.489 468 Q N 0.074 119.909 119.800 0.057 0.000 2.079 468 Q HA -0.192 4.148 4.340 -0.000 0.000 0.200 468 Q C 2.448 178.337 176.000 -0.186 0.000 0.974 468 Q CA 1.375 57.140 55.803 -0.064 0.000 0.840 468 Q CB -0.120 28.619 28.738 0.001 0.000 0.898 468 Q HN 0.359 nan 8.270 nan 0.000 0.430 469 R N -0.047 120.375 120.500 -0.129 0.000 2.091 469 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 469 R C 2.374 178.562 176.300 -0.185 0.000 1.136 469 R CA 1.266 57.289 56.100 -0.127 0.000 0.959 469 R CB -0.406 29.847 30.300 -0.078 0.000 0.856 469 R HN 0.271 nan 8.270 nan 0.000 0.437 470 L N 0.696 121.768 121.223 -0.252 0.000 2.046 470 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 470 L C 2.139 178.805 176.870 -0.340 0.000 1.077 470 L CA 1.500 56.166 54.840 -0.289 0.000 0.747 470 L CB -0.385 41.459 42.059 -0.358 0.000 0.896 470 L HN -0.110 nan 8.230 nan 0.000 0.432 471 V N 0.083 119.704 119.914 -0.488 0.000 2.287 471 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 471 V C 2.742 178.630 176.094 -0.343 0.000 1.053 471 V CA 2.226 64.252 62.300 -0.456 0.000 1.027 471 V CB -0.645 30.835 31.823 -0.573 0.000 0.646 471 V HN 0.469 nan 8.190 nan 0.000 0.447 472 R N -0.226 120.063 120.500 -0.352 0.000 2.081 472 R HA -0.212 4.128 4.340 -0.000 0.000 0.235 472 R C 2.400 178.653 176.300 -0.078 0.000 1.131 472 R CA 1.785 57.780 56.100 -0.175 0.000 0.960 472 R CB -0.413 29.813 30.300 -0.123 0.000 0.856 472 R HN 0.686 nan 8.270 nan 0.000 0.436 473 E N 1.221 121.350 120.200 -0.119 0.000 2.077 473 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 473 E C 1.946 178.469 176.600 -0.129 0.000 0.989 473 E CA 1.185 57.522 56.400 -0.105 0.000 0.800 473 E CB -0.048 29.586 29.700 -0.110 0.000 0.746 473 E HN 0.319 nan 8.360 nan 0.000 0.452 474 I N 0.931 121.417 120.570 -0.140 0.000 2.315 474 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 474 I C 2.563 178.555 176.117 -0.209 0.000 1.117 474 I CA 0.917 62.115 61.300 -0.169 0.000 1.404 474 I CB -0.243 37.705 38.000 -0.086 0.000 1.071 474 I HN 0.202 nan 8.210 nan 0.000 0.419 475 A N -0.029 122.784 122.820 -0.012 0.000 1.930 475 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 475 A C 2.204 179.795 177.584 0.012 0.000 1.175 475 A CA 1.522 53.652 52.037 0.154 0.000 0.627 475 A CB -0.557 18.678 19.000 0.392 0.000 0.815 475 A HN 0.372 nan 8.150 nan 0.000 0.443 476 Q N 0.486 120.265 119.800 -0.034 0.000 2.248 476 Q HA -0.199 4.141 4.340 -0.000 0.000 0.208 476 Q C 0.850 176.771 176.000 -0.132 0.000 0.984 476 Q CA 1.997 57.771 55.803 -0.049 0.000 0.875 476 Q CB -0.370 28.337 28.738 -0.051 0.000 0.910 476 Q HN 0.646 nan 8.270 nan 0.000 0.433 477 D N -1.416 118.794 120.400 -0.316 0.000 2.317 477 D HA -0.062 4.578 4.640 -0.000 0.000 0.211 477 D C 0.789 176.858 176.300 -0.384 0.000 0.966 477 D CA 0.684 54.434 54.000 -0.416 0.000 0.876 477 D CB -0.015 40.411 40.800 -0.624 0.000 0.927 477 D HN 0.400 nan 8.370 nan 0.000 0.519 478 F N 0.003 119.960 119.950 0.013 0.000 2.622 478 F HA 0.254 4.781 4.527 0.000 0.000 0.288 478 F C 1.079 176.881 175.800 0.003 0.000 1.120 478 F CA -0.160 57.845 58.000 0.008 0.000 1.423 478 F CB 0.839 39.846 39.000 0.012 0.000 1.127 478 F HN -0.318 nan 8.300 nan 0.000 0.588 479 K N 0.423 120.906 120.400 0.139 0.000 2.600 479 K HA 0.188 4.508 4.320 -0.000 0.000 0.262 479 K C -0.814 175.813 176.600 0.046 0.000 0.935 479 K CA -0.460 55.874 56.287 0.079 0.000 0.866 479 K CB 1.451 33.994 32.500 0.072 0.000 1.354 479 K HN 0.005 nan 8.250 nan 0.000 0.419 480 T N -0.142 114.427 114.554 0.025 0.000 2.874 480 T HA 0.239 4.589 4.350 -0.000 0.000 0.281 480 T C 0.338 175.048 174.700 0.016 0.000 0.994 480 T CA 0.208 62.318 62.100 0.017 0.000 1.015 480 T CB 0.988 69.860 68.868 0.007 0.000 1.028 480 T HN 0.758 nan 8.240 nan 0.000 0.523 481 D N -0.357 120.054 120.400 0.018 0.000 2.751 481 D HA -0.152 4.488 4.640 -0.000 0.000 0.233 481 D C -0.530 175.778 176.300 0.013 0.000 1.149 481 D CA 0.444 54.454 54.000 0.017 0.000 0.682 481 D CB -1.538 39.267 40.800 0.008 0.000 1.068 481 D HN 0.643 nan 8.370 nan 0.000 0.429 482 L N 0.032 121.269 121.223 0.023 0.000 2.399 482 L HA 0.456 4.796 4.340 -0.000 0.000 0.266 482 L C 1.378 178.252 176.870 0.006 0.000 1.114 482 L CA -0.425 54.402 54.840 -0.022 0.000 0.804 482 L CB 1.016 43.045 42.059 -0.050 0.000 1.146 482 L HN -0.035 nan 8.230 nan 0.000 0.451 483 R N 1.570 122.022 120.500 -0.080 0.000 2.832 483 R HA 0.615 4.955 4.340 -0.000 0.000 0.271 483 R C -1.555 174.656 176.300 -0.148 0.000 0.996 483 R CA -0.729 55.369 56.100 -0.005 0.000 0.977 483 R CB 1.914 32.211 30.300 -0.005 0.000 1.168 483 R HN 0.257 nan 8.270 nan 0.000 0.482 484 F N 0.815 120.778 119.950 0.021 0.000 2.529 484 F HA 0.263 4.790 4.527 -0.000 0.000 0.320 484 F C 0.361 176.177 175.800 0.027 0.000 1.118 484 F CA -0.701 57.315 58.000 0.027 0.000 0.915 484 F CB 2.096 41.117 39.000 0.035 0.000 1.161 484 F HN 0.202 nan 8.300 nan 0.000 0.445 485 Q N 1.197 121.089 119.800 0.154 0.000 2.392 485 Q HA 0.050 4.389 4.340 -0.000 0.000 0.262 485 Q C 1.222 177.315 176.000 0.155 0.000 1.003 485 Q CA 0.152 56.024 55.803 0.115 0.000 0.888 485 Q CB 1.261 30.043 28.738 0.073 0.000 1.260 485 Q HN 0.832 nan 8.270 nan 0.000 0.435 486 S N 1.440 117.203 115.700 0.106 0.000 2.359 486 S HA -0.207 4.263 4.470 -0.000 0.000 0.224 486 S C 1.942 176.596 174.600 0.090 0.000 1.035 486 S CA 2.066 60.322 58.200 0.092 0.000 1.018 486 S CB -0.249 62.987 63.200 0.061 0.000 0.876 486 S HN 0.778 nan 8.310 nan 0.000 0.448 487 S N 1.514 117.259 115.700 0.076 0.000 2.400 487 S HA 0.007 4.477 4.470 -0.000 0.000 0.232 487 S C 2.029 176.683 174.600 0.089 0.000 1.025 487 S CA 1.195 59.434 58.200 0.065 0.000 0.993 487 S CB -0.892 62.338 63.200 0.049 0.000 0.808 487 S HN 0.719 nan 8.310 nan 0.000 0.478 488 A N 1.317 124.216 122.820 0.133 0.000 1.930 488 A HA 0.133 4.453 4.320 -0.000 0.000 0.217 488 A C 2.389 180.094 177.584 0.202 0.000 1.175 488 A CA 1.451 53.597 52.037 0.182 0.000 0.627 488 A CB -0.932 18.222 19.000 0.257 0.000 0.815 488 A HN 0.467 nan 8.150 nan 0.000 0.443 489 V N -0.188 119.839 119.914 0.187 0.000 2.453 489 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 489 V C 2.611 178.770 176.094 0.108 0.000 1.048 489 V CA 1.769 64.151 62.300 0.137 0.000 1.049 489 V CB -0.636 31.237 31.823 0.083 0.000 0.672 489 V HN 0.464 nan 8.190 nan 0.000 0.457 490 M N 0.049 119.685 119.600 0.060 0.000 2.159 490 M HA -0.074 4.406 4.480 -0.000 0.000 0.263 490 M C 2.388 178.684 176.300 -0.006 0.000 1.063 490 M CA 2.032 57.331 55.300 -0.001 0.000 1.110 490 M CB -1.555 31.048 32.600 0.006 0.000 1.374 490 M HN 0.390 nan 8.290 nan 0.000 0.411 491 A N 0.221 123.063 122.820 0.038 0.000 1.877 491 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 491 A C 2.334 179.944 177.584 0.043 0.000 1.186 491 A CA 1.368 53.427 52.037 0.037 0.000 0.620 491 A CB -0.983 18.050 19.000 0.056 0.000 0.822 491 A HN 0.453 nan 8.150 nan 0.000 0.443 492 L N -0.950 120.330 121.223 0.095 0.000 2.079 492 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 492 L C 2.917 179.847 176.870 0.100 0.000 1.081 492 L CA 1.845 56.775 54.840 0.150 0.000 0.752 492 L CB -0.384 41.824 42.059 0.249 0.000 0.896 492 L HN 0.559 nan 8.230 nan 0.000 0.433 493 Q N -0.505 119.214 119.800 -0.134 0.000 2.123 493 Q HA -0.186 4.154 4.340 -0.000 0.000 0.199 493 Q C 2.135 177.962 176.000 -0.288 0.000 0.966 493 Q CA 1.018 56.439 55.803 -0.636 0.000 0.845 493 Q CB 0.196 28.341 28.738 -0.989 0.000 0.907 493 Q HN 0.414 nan 8.270 nan 0.000 0.439 494 E N 0.111 120.221 120.200 -0.149 0.000 2.077 494 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 494 E C 1.813 178.397 176.600 -0.026 0.000 0.989 494 E CA 1.128 57.483 56.400 -0.076 0.000 0.800 494 E CB -0.116 29.561 29.700 -0.039 0.000 0.746 494 E HN 0.406 nan 8.360 nan 0.000 0.452 495 A N 0.825 123.645 122.820 0.001 0.000 1.930 495 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 495 A C 2.474 180.105 177.584 0.077 0.000 1.175 495 A CA 1.657 53.717 52.037 0.039 0.000 0.627 495 A CB -0.333 18.691 19.000 0.039 0.000 0.815 495 A HN 0.147 nan 8.150 nan 0.000 0.443 496 S N -0.347 115.399 115.700 0.076 0.000 2.371 496 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 496 S C 1.844 176.531 174.600 0.144 0.000 1.029 496 S CA 1.271 59.558 58.200 0.144 0.000 0.978 496 S CB -0.243 63.089 63.200 0.219 0.000 0.833 496 S HN 0.681 nan 8.310 nan 0.000 0.466 497 E N 1.353 121.578 120.200 0.040 0.000 2.072 497 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 497 E C 2.348 178.973 176.600 0.042 0.000 0.985 497 E CA 0.926 57.342 56.400 0.026 0.000 0.801 497 E CB -0.227 29.451 29.700 -0.037 0.000 0.750 497 E HN 0.489 nan 8.360 nan 0.000 0.452 498 A N 0.891 123.739 122.820 0.046 0.000 1.972 498 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 498 A C 2.013 179.630 177.584 0.055 0.000 1.169 498 A CA 1.306 53.369 52.037 0.044 0.000 0.635 498 A CB -0.661 18.366 19.000 0.044 0.000 0.810 498 A HN 0.429 nan 8.150 nan 0.000 0.446 499 Y N 0.407 120.693 120.300 -0.022 0.000 2.163 499 Y HA -0.086 4.464 4.550 -0.000 0.000 0.288 499 Y C 1.869 177.724 175.900 -0.076 0.000 1.136 499 Y CA 1.730 59.808 58.100 -0.037 0.000 1.147 499 Y CB -0.284 38.159 38.460 -0.028 0.000 0.987 499 Y HN 0.186 nan 8.280 nan 0.000 0.509 500 L N -0.885 120.232 121.223 -0.176 0.000 2.056 500 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 500 L C 2.392 179.064 176.870 -0.329 0.000 1.078 500 L CA 1.066 55.673 54.840 -0.388 0.000 0.749 500 L CB -0.780 41.184 42.059 -0.158 0.000 0.901 500 L HN 0.128 nan 8.230 nan 0.000 0.433 501 V N 0.252 120.124 119.914 -0.069 0.000 2.469 501 V HA -0.300 3.820 4.120 -0.000 0.000 0.251 501 V C 2.674 178.766 176.094 -0.004 0.000 1.064 501 V CA 1.869 64.205 62.300 0.061 0.000 1.066 501 V CB -0.738 31.117 31.823 0.054 0.000 0.667 501 V HN 0.490 nan 8.190 nan 0.000 0.461 502 A N -0.552 122.203 122.820 -0.109 0.000 1.930 502 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 502 A C 2.073 179.554 177.584 -0.172 0.000 1.176 502 A CA 1.443 53.415 52.037 -0.108 0.000 0.632 502 A CB -0.408 18.530 19.000 -0.104 0.000 0.819 502 A HN 0.448 nan 8.150 nan 0.000 0.445 503 L N -1.282 119.723 121.223 -0.363 0.000 2.141 503 L HA 0.035 4.375 4.340 -0.000 0.000 0.209 503 L C 2.021 178.754 176.870 -0.229 0.000 1.094 503 L CA 1.649 56.250 54.840 -0.398 0.000 0.763 503 L CB -0.689 40.959 42.059 -0.683 0.000 0.908 503 L HN 0.424 nan 8.230 nan 0.000 0.437 504 F N -0.243 119.628 119.950 -0.132 0.000 2.293 504 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 504 F C 2.323 178.087 175.800 -0.061 0.000 1.086 504 F CA 0.793 58.744 58.000 -0.081 0.000 1.375 504 F CB 0.042 39.001 39.000 -0.069 0.000 1.045 504 F HN 0.201 nan 8.300 nan 0.000 0.516 505 E N 0.302 120.563 120.200 0.100 0.000 2.028 505 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 505 E C 1.681 178.298 176.600 0.029 0.000 0.988 505 E CA 1.366 57.798 56.400 0.053 0.000 0.799 505 E CB -0.085 29.628 29.700 0.021 0.000 0.755 505 E HN 0.307 nan 8.360 nan 0.000 0.447 506 D N 0.041 120.440 120.400 -0.002 0.000 2.178 506 D HA -0.108 4.531 4.640 -0.000 0.000 0.201 506 D C 1.916 178.221 176.300 0.009 0.000 0.980 506 D CA 1.119 55.112 54.000 -0.011 0.000 0.842 506 D CB -0.447 40.330 40.800 -0.038 0.000 0.948 506 D HN 0.103 nan 8.370 nan 0.000 0.472 507 T N 0.869 115.441 114.554 0.030 0.000 2.708 507 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 507 T C 1.767 176.507 174.700 0.067 0.000 1.037 507 T CA 1.304 63.440 62.100 0.060 0.000 1.146 507 T CB -0.294 68.651 68.868 0.130 0.000 0.865 507 T HN 0.062 nan 8.240 nan 0.000 0.435 508 N N 0.988 119.731 118.700 0.072 0.000 2.104 508 N HA -0.008 4.732 4.740 -0.000 0.000 0.190 508 N C 1.729 177.266 175.510 0.044 0.000 1.024 508 N CA 1.042 54.122 53.050 0.050 0.000 0.853 508 N CB -0.516 37.995 38.487 0.040 0.000 1.008 508 N HN 0.335 nan 8.380 nan 0.000 0.424 509 L N -0.530 120.716 121.223 0.038 0.000 2.079 509 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 509 L C 2.287 179.191 176.870 0.056 0.000 1.081 509 L CA 0.851 55.713 54.840 0.037 0.000 0.752 509 L CB -0.420 41.648 42.059 0.014 0.000 0.896 509 L HN 0.335 nan 8.230 nan 0.000 0.433 510 C N -0.689 118.639 119.300 0.046 0.000 2.457 510 C HA -0.034 4.426 4.460 -0.000 0.000 0.278 510 C C 3.099 178.148 174.990 0.098 0.000 1.309 510 C CA 0.484 59.541 59.018 0.064 0.000 1.735 510 C CB -0.953 26.808 27.740 0.036 0.000 1.992 510 C HN 0.605 nan 8.230 nan 0.000 0.493 511 A N 0.865 123.727 122.820 0.070 0.000 1.855 511 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 511 A C 2.002 179.621 177.584 0.059 0.000 1.191 511 A CA 1.524 53.595 52.037 0.057 0.000 0.613 511 A CB -0.610 18.414 19.000 0.041 0.000 0.829 511 A HN 0.562 nan 8.150 nan 0.000 0.442 512 I N -1.169 119.438 120.570 0.061 0.000 2.286 512 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 512 I C 2.477 178.639 176.117 0.074 0.000 1.115 512 I CA 1.810 63.142 61.300 0.053 0.000 1.392 512 I CB -0.484 37.545 38.000 0.049 0.000 1.065 512 I HN 0.551 nan 8.210 nan 0.000 0.418 513 H N 1.307 120.381 119.070 0.007 0.000 2.387 513 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 513 H C 1.864 177.196 175.328 0.005 0.000 1.099 513 H CA 1.592 57.643 56.048 0.006 0.000 1.315 513 H CB 0.092 29.858 29.762 0.006 0.000 1.380 513 H HN 0.308 nan 8.280 nan 0.000 0.513 514 A N 0.029 122.862 122.820 0.022 0.000 2.411 514 A HA 0.185 4.505 4.320 -0.000 0.000 0.251 514 A C 0.387 177.949 177.584 -0.036 0.000 1.317 514 A CA 0.184 52.200 52.037 -0.034 0.000 0.904 514 A CB -0.393 18.621 19.000 0.024 0.000 0.993 514 A HN 0.528 nan 8.150 nan 0.000 0.504 515 K N -0.756 119.621 120.400 -0.039 0.000 3.125 515 K HA -0.176 4.144 4.320 -0.000 0.000 0.268 515 K C -0.201 176.393 176.600 -0.010 0.000 1.078 515 K CA 0.915 57.185 56.287 -0.028 0.000 0.775 515 K CB -1.236 31.239 32.500 -0.041 0.000 1.253 515 K HN 0.704 nan 8.250 nan 0.000 0.486 516 R N -0.754 119.747 120.500 0.002 0.000 2.905 516 R HA 0.522 4.862 4.340 -0.000 0.000 0.260 516 R C 0.845 177.149 176.300 0.007 0.000 1.086 516 R CA -0.359 55.744 56.100 0.005 0.000 0.978 516 R CB 1.480 31.785 30.300 0.010 0.000 1.215 516 R HN 0.048 nan 8.270 nan 0.000 0.480 517 V N -3.524 116.392 119.914 0.004 0.000 3.382 517 V HA 0.282 4.402 4.120 -0.000 0.000 0.296 517 V C -0.110 175.982 176.094 -0.003 0.000 1.529 517 V CA -0.143 62.157 62.300 0.001 0.000 1.048 517 V CB 1.193 33.015 31.823 -0.002 0.000 0.878 517 V HN 0.571 nan 8.190 nan 0.000 0.442 518 T N 4.743 119.297 114.554 0.000 0.000 2.788 518 T HA 0.657 5.007 4.350 -0.000 0.000 0.296 518 T C 0.023 174.727 174.700 0.007 0.000 1.009 518 T CA -0.157 61.941 62.100 -0.003 0.000 0.949 518 T CB 1.363 70.230 68.868 -0.001 0.000 0.946 518 T HN 0.545 nan 8.240 nan 0.000 0.453 519 I N 1.723 122.295 120.570 0.004 0.000 2.634 519 I HA 0.543 4.713 4.170 -0.000 0.000 0.284 519 I C -0.164 175.974 176.117 0.034 0.000 1.124 519 I CA -0.283 61.034 61.300 0.028 0.000 1.417 519 I CB 0.394 38.418 38.000 0.040 0.000 1.396 519 I HN 0.489 nan 8.210 nan 0.000 0.571 520 M N 4.570 124.198 119.600 0.046 0.000 2.719 520 M HA 0.425 4.905 4.480 -0.000 0.000 0.291 520 M C -2.076 174.255 176.300 0.053 0.000 1.264 520 M CA -1.470 53.856 55.300 0.043 0.000 0.811 520 M CB 1.804 34.423 32.600 0.032 0.000 1.756 520 M HN 0.228 nan 8.290 nan 0.000 0.464 521 P HA -0.162 nan 4.420 nan 0.000 0.216 521 P C 0.683 178.004 177.300 0.036 0.000 1.153 521 P CA 1.539 64.665 63.100 0.043 0.000 0.848 521 P CB -0.101 31.620 31.700 0.036 0.000 0.787 522 K N -0.540 119.879 120.400 0.032 0.000 2.113 522 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 522 K C 1.421 178.040 176.600 0.031 0.000 1.047 522 K CA 1.878 58.183 56.287 0.029 0.000 0.928 522 K CB -1.008 31.509 32.500 0.028 0.000 0.716 522 K HN 0.102 nan 8.250 nan 0.000 0.446 523 D N 1.292 121.715 120.400 0.038 0.000 2.097 523 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 523 D C 2.126 178.446 176.300 0.032 0.000 0.984 523 D CA 1.176 55.200 54.000 0.041 0.000 0.826 523 D CB -0.154 40.678 40.800 0.053 0.000 0.973 523 D HN 0.288 nan 8.370 nan 0.000 0.460 524 I N 1.054 121.646 120.570 0.036 0.000 2.252 524 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 524 I C 2.459 178.577 176.117 0.002 0.000 1.102 524 I CA 1.008 62.315 61.300 0.011 0.000 1.385 524 I CB -0.219 37.789 38.000 0.013 0.000 1.064 524 I HN -0.031 nan 8.210 nan 0.000 0.414 525 Q N 0.183 119.991 119.800 0.013 0.000 2.124 525 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 525 Q C 2.251 178.256 176.000 0.008 0.000 0.977 525 Q CA 1.402 57.212 55.803 0.012 0.000 0.850 525 Q CB -0.258 28.490 28.738 0.016 0.000 0.901 525 Q HN 0.401 nan 8.270 nan 0.000 0.429 526 L N 0.665 121.894 121.223 0.009 0.000 2.027 526 L HA -0.046 4.294 4.340 -0.000 0.000 0.206 526 L C 2.204 179.070 176.870 -0.006 0.000 1.074 526 L CA 1.986 56.829 54.840 0.004 0.000 0.745 526 L CB -0.837 41.227 42.059 0.008 0.000 0.898 526 L HN 0.105 nan 8.230 nan 0.000 0.433 527 A N -0.108 122.706 122.820 -0.010 0.000 1.883 527 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 527 A C 2.431 180.005 177.584 -0.018 0.000 1.186 527 A CA 2.013 54.037 52.037 -0.022 0.000 0.624 527 A CB -0.607 18.374 19.000 -0.032 0.000 0.822 527 A HN 0.536 nan 8.150 nan 0.000 0.444 528 R N -1.296 119.198 120.500 -0.010 0.000 2.115 528 R HA -0.045 4.295 4.340 -0.000 0.000 0.230 528 R C 2.490 178.796 176.300 0.009 0.000 1.111 528 R CA 1.064 57.168 56.100 0.006 0.000 0.976 528 R CB -0.287 30.024 30.300 0.018 0.000 0.870 528 R HN 0.478 nan 8.270 nan 0.000 0.445 529 R N 1.170 121.673 120.500 0.004 0.000 2.075 529 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 529 R C 2.086 178.386 176.300 -0.000 0.000 1.126 529 R CA 1.269 57.371 56.100 0.004 0.000 0.963 529 R CB -0.130 30.172 30.300 0.003 0.000 0.858 529 R HN 0.206 nan 8.270 nan 0.000 0.435 530 I N 0.115 120.681 120.570 -0.006 0.000 2.394 530 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 530 I C 2.170 178.283 176.117 -0.006 0.000 1.136 530 I CA 0.951 62.244 61.300 -0.011 0.000 1.425 530 I CB -0.188 37.798 38.000 -0.022 0.000 1.079 530 I HN 0.126 nan 8.210 nan 0.000 0.425 531 R N 0.759 121.258 120.500 -0.002 0.000 2.285 531 R HA -0.022 4.318 4.340 -0.000 0.000 0.213 531 R C 1.417 177.725 176.300 0.013 0.000 1.068 531 R CA 0.784 56.888 56.100 0.007 0.000 1.004 531 R CB -0.080 30.229 30.300 0.016 0.000 0.873 531 R HN 0.525 nan 8.270 nan 0.000 0.467 532 G N 0.700 109.506 108.800 0.010 0.000 2.141 532 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.242 532 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.242 532 G C 0.321 175.229 174.900 0.013 0.000 0.982 532 G CA 0.267 45.372 45.100 0.009 0.000 0.662 532 G HN 0.463 nan 8.290 nan 0.000 0.527 533 E N -0.558 119.654 120.200 0.021 0.000 2.479 533 E HA 0.250 4.600 4.350 -0.000 0.000 0.193 533 E C 1.881 178.492 176.600 0.017 0.000 1.049 533 E CA 0.215 56.630 56.400 0.024 0.000 0.870 533 E CB 0.434 30.163 29.700 0.048 0.000 0.944 533 E HN 0.611 nan 8.360 nan 0.000 0.492 534 R N -0.393 120.115 120.500 0.012 0.000 2.867 534 R HA 0.677 5.017 4.340 -0.000 0.000 0.094 534 R C -0.807 175.496 176.300 0.005 0.000 0.651 534 R CA -0.199 55.906 56.100 0.008 0.000 0.468 534 R CB 0.698 31.004 30.300 0.010 0.000 0.402 534 R HN -0.014 nan 8.270 nan 0.000 0.328 535 A N 0.000 122.823 122.820 0.004 0.000 2.254 535 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 535 A CA 0.000 52.039 52.037 0.003 0.000 0.836 535 A CB 0.000 19.003 19.000 0.004 0.000 0.831 535 A HN 0.000 nan 8.150 nan 0.000 0.486