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 3c1b_1_A DATA FIRST_RESID 438 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLCAIHAKRV TIMPKDIQLA RRIRGERA 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 438 P HA 0.000 nan 4.420 nan 0.000 0.216 438 P C 0.000 177.295 177.300 -0.009 0.000 1.155 438 P CA 0.000 63.101 63.100 0.001 0.000 0.800 438 P CB 0.000 31.691 31.700 -0.015 0.000 0.726 439 H N 2.301 121.320 119.070 -0.085 0.000 2.948 439 H HA 0.337 4.893 4.556 0.001 0.000 0.351 439 H C -0.386 174.848 175.328 -0.156 0.000 1.079 439 H CA 0.851 56.812 56.048 -0.145 0.000 1.407 439 H CB 1.168 30.818 29.762 -0.187 0.000 1.373 439 H HN 0.297 nan 8.280 nan 0.000 0.605 440 R N 4.752 124.907 120.500 -0.575 0.000 2.542 440 R HA 0.106 4.446 4.340 0.001 0.000 0.284 440 R C -1.428 174.654 176.300 -0.362 0.000 1.167 440 R CA -0.547 55.411 56.100 -0.237 0.000 1.000 440 R CB 0.755 30.982 30.300 -0.121 0.000 1.229 440 R HN 0.536 nan 8.270 nan 0.000 0.416 441 Y N 2.533 122.859 120.300 0.045 0.000 2.411 441 Y HA 0.224 4.775 4.550 0.000 0.000 0.333 441 Y C 1.044 176.944 175.900 -0.000 0.000 1.186 441 Y CA 0.088 58.219 58.100 0.051 0.000 1.381 441 Y CB 0.749 39.282 38.460 0.122 0.000 1.273 441 Y HN 0.290 nan 8.280 nan 0.000 0.546 442 R N 3.512 124.106 120.500 0.156 0.000 2.594 442 R HA 0.164 4.505 4.340 0.001 0.000 0.272 442 R C -2.450 173.898 176.300 0.081 0.000 1.074 442 R CA -1.678 54.469 56.100 0.079 0.000 1.105 442 R CB -0.192 30.137 30.300 0.049 0.000 1.008 442 R HN 0.362 nan 8.270 nan 0.000 0.472 443 P HA -0.090 nan 4.420 nan 0.000 0.260 443 P C 0.512 177.830 177.300 0.028 0.000 1.172 443 P CA 1.306 64.428 63.100 0.036 0.000 0.760 443 P CB 0.540 32.253 31.700 0.022 0.000 0.773 444 G N 2.270 111.082 108.800 0.020 0.000 2.279 444 G HA2 -0.295 3.666 3.960 0.001 0.000 0.223 444 G HA3 -0.295 3.666 3.960 0.001 0.000 0.223 444 G C 1.304 176.203 174.900 -0.001 0.000 1.015 444 G CA 0.478 45.582 45.100 0.007 0.000 0.621 444 G HN 0.455 nan 8.290 nan 0.000 0.506 445 T N 0.924 115.485 114.554 0.010 0.000 2.737 445 T HA 0.001 4.351 4.350 0.001 0.000 0.265 445 T C 2.478 177.119 174.700 -0.098 0.000 1.038 445 T CA 1.984 64.071 62.100 -0.022 0.000 1.144 445 T CB -0.183 68.707 68.868 0.037 0.000 0.866 445 T HN 0.335 nan 8.240 nan 0.000 0.434 446 V N 1.549 121.408 119.914 -0.091 0.000 2.548 446 V HA -0.034 4.086 4.120 0.001 0.000 0.249 446 V C 2.829 178.884 176.094 -0.066 0.000 1.055 446 V CA 1.278 63.504 62.300 -0.123 0.000 1.065 446 V CB -1.151 30.629 31.823 -0.071 0.000 0.681 446 V HN 0.486 nan 8.190 nan 0.000 0.462 447 A N 0.092 122.892 122.820 -0.033 0.000 1.883 447 A HA -0.193 4.128 4.320 0.001 0.000 0.217 447 A C 2.128 179.698 177.584 -0.023 0.000 1.186 447 A CA 1.838 53.864 52.037 -0.018 0.000 0.624 447 A CB -0.625 18.365 19.000 -0.016 0.000 0.822 447 A HN 0.402 nan 8.150 nan 0.000 0.444 448 L N -0.486 120.717 121.223 -0.033 0.000 2.131 448 L HA -0.083 4.258 4.340 0.001 0.000 0.210 448 L C 2.464 179.304 176.870 -0.050 0.000 1.092 448 L CA 2.012 56.832 54.840 -0.033 0.000 0.759 448 L CB -0.798 41.242 42.059 -0.032 0.000 0.903 448 L HN 0.487 nan 8.230 nan 0.000 0.435 449 R N -0.593 119.860 120.500 -0.078 0.000 2.092 449 R HA -0.131 4.210 4.340 0.001 0.000 0.231 449 R C 2.139 178.378 176.300 -0.102 0.000 1.119 449 R CA 1.315 57.351 56.100 -0.106 0.000 0.970 449 R CB -0.007 30.198 30.300 -0.159 0.000 0.864 449 R HN 0.418 nan 8.270 nan 0.000 0.440 450 E N 0.051 120.215 120.200 -0.060 0.000 2.106 450 E HA -0.167 4.183 4.350 0.001 0.000 0.192 450 E C 1.949 178.581 176.600 0.052 0.000 0.984 450 E CA 1.297 57.688 56.400 -0.015 0.000 0.806 450 E CB -0.039 29.742 29.700 0.135 0.000 0.750 450 E HN 0.381 nan 8.360 nan 0.000 0.458 451 I N 0.929 121.525 120.570 0.044 0.000 2.163 451 I HA -0.320 3.850 4.170 0.001 0.000 0.243 451 I C 2.507 178.633 176.117 0.016 0.000 1.085 451 I CA 1.281 62.611 61.300 0.050 0.000 1.347 451 I CB -0.279 37.728 38.000 0.012 0.000 1.044 451 I HN 0.063 nan 8.210 nan 0.000 0.408 452 R N 0.054 120.535 120.500 -0.030 0.000 2.081 452 R HA -0.161 4.179 4.340 0.001 0.000 0.235 452 R C 2.490 178.738 176.300 -0.085 0.000 1.131 452 R CA 0.983 57.054 56.100 -0.049 0.000 0.960 452 R CB -0.445 29.820 30.300 -0.059 0.000 0.856 452 R HN 0.293 nan 8.270 nan 0.000 0.436 453 R N 0.769 121.169 120.500 -0.166 0.000 2.075 453 R HA -0.134 4.207 4.340 0.001 0.000 0.232 453 R C 1.728 177.838 176.300 -0.318 0.000 1.126 453 R CA 1.710 57.634 56.100 -0.294 0.000 0.963 453 R CB -0.422 29.600 30.300 -0.464 0.000 0.858 453 R HN 0.339 nan 8.270 nan 0.000 0.435 454 Y N 0.485 120.766 120.300 -0.032 0.000 2.457 454 Y HA 0.035 4.586 4.550 0.001 0.000 0.292 454 Y C 2.371 178.258 175.900 -0.022 0.000 1.125 454 Y CA 0.593 58.676 58.100 -0.028 0.000 1.254 454 Y CB 0.197 38.638 38.460 -0.033 0.000 1.012 454 Y HN 0.156 nan 8.280 nan 0.000 0.555 455 Q N 0.047 119.900 119.800 0.089 0.000 2.432 455 Q HA -0.084 4.256 4.340 0.001 0.000 0.205 455 Q C 1.630 177.644 176.000 0.025 0.000 0.945 455 Q CA 0.683 56.518 55.803 0.053 0.000 0.924 455 Q CB 0.103 28.860 28.738 0.032 0.000 1.016 455 Q HN 0.492 nan 8.270 nan 0.000 0.503 456 K N 0.491 120.892 120.400 0.001 0.000 2.137 456 K HA 0.004 4.324 4.320 0.001 0.000 0.202 456 K C 1.225 177.823 176.600 -0.002 0.000 1.052 456 K CA 0.665 56.944 56.287 -0.013 0.000 0.961 456 K CB 0.301 32.776 32.500 -0.041 0.000 0.741 456 K HN 0.082 nan 8.250 nan 0.000 0.452 457 S N -0.187 115.518 115.700 0.009 0.000 2.707 457 S HA 0.160 4.630 4.470 0.001 0.000 0.276 457 S C 0.829 175.456 174.600 0.046 0.000 1.179 457 S CA -0.298 57.916 58.200 0.024 0.000 0.992 457 S CB 1.529 64.747 63.200 0.030 0.000 1.030 457 S HN 0.241 nan 8.310 nan 0.000 0.554 458 T N -3.172 111.404 114.554 0.037 0.000 3.058 458 T HA 0.257 4.608 4.350 0.001 0.000 0.278 458 T C -0.221 174.495 174.700 0.026 0.000 0.974 458 T CA -0.314 61.805 62.100 0.031 0.000 0.893 458 T CB -0.481 68.397 68.868 0.017 0.000 1.138 458 T HN 0.704 nan 8.240 nan 0.000 0.529 459 E N 2.216 122.437 120.200 0.034 0.000 2.418 459 E HA 0.428 4.779 4.350 0.001 0.000 0.261 459 E C -0.101 176.502 176.600 0.006 0.000 1.070 459 E CA -0.582 55.831 56.400 0.021 0.000 0.931 459 E CB 0.200 29.918 29.700 0.030 0.000 0.954 459 E HN 0.371 nan 8.360 nan 0.000 0.439 460 L N 1.920 123.129 121.223 -0.023 0.000 2.485 460 L HA -0.017 4.323 4.340 0.001 0.000 0.275 460 L C 0.869 177.707 176.870 -0.054 0.000 1.207 460 L CA 0.048 54.852 54.840 -0.061 0.000 0.855 460 L CB 0.095 42.095 42.059 -0.098 0.000 1.114 460 L HN 0.591 nan 8.230 nan 0.000 0.485 461 L N 3.452 124.626 121.223 -0.083 0.000 2.590 461 L HA 0.291 4.632 4.340 0.001 0.000 0.227 461 L C 0.493 177.311 176.870 -0.086 0.000 1.099 461 L CA 0.066 54.845 54.840 -0.102 0.000 0.872 461 L CB 0.178 42.131 42.059 -0.176 0.000 1.088 461 L HN 0.488 nan 8.230 nan 0.000 0.479 462 I N 0.455 120.974 120.570 -0.085 0.000 2.428 462 I HA 0.209 4.379 4.170 0.001 0.000 0.296 462 I C 0.426 176.525 176.117 -0.030 0.000 0.985 462 I CA -0.593 60.679 61.300 -0.047 0.000 1.260 462 I CB 1.160 39.132 38.000 -0.047 0.000 1.389 462 I HN 0.056 nan 8.210 nan 0.000 0.484 463 R N 5.122 125.629 120.500 0.012 0.000 2.537 463 R HA 0.114 4.455 4.340 0.001 0.000 0.280 463 R C 0.905 177.236 176.300 0.052 0.000 1.058 463 R CA -0.531 55.583 56.100 0.023 0.000 1.057 463 R CB 0.778 31.094 30.300 0.027 0.000 0.973 463 R HN 0.562 nan 8.270 nan 0.000 0.438 464 K N 1.772 122.195 120.400 0.039 0.000 1.987 464 K HA -0.224 4.096 4.320 0.001 0.000 0.216 464 K C 1.949 178.607 176.600 0.096 0.000 1.051 464 K CA 1.411 57.737 56.287 0.064 0.000 0.942 464 K CB -0.398 32.124 32.500 0.037 0.000 0.722 464 K HN 0.370 nan 8.250 nan 0.000 0.444 465 L N 1.844 123.101 121.223 0.056 0.000 2.013 465 L HA -0.134 4.207 4.340 0.001 0.000 0.212 465 L C -1.052 175.840 176.870 0.036 0.000 1.073 465 L CA 1.928 56.790 54.840 0.037 0.000 0.753 465 L CB -1.415 40.656 42.059 0.020 0.000 0.890 465 L HN 0.077 nan 8.230 nan 0.000 0.432 466 P HA -0.202 nan 4.420 nan 0.000 0.215 466 P C 1.680 179.013 177.300 0.056 0.000 1.153 466 P CA 1.445 64.570 63.100 0.043 0.000 0.853 466 P CB -0.238 31.495 31.700 0.056 0.000 0.788 467 F N 0.535 120.463 119.950 -0.037 0.000 2.146 467 F HA -0.178 4.349 4.527 0.000 0.000 0.298 467 F C 2.496 178.247 175.800 -0.081 0.000 1.096 467 F CA 1.581 59.554 58.000 -0.046 0.000 1.275 467 F CB -0.785 38.195 39.000 -0.034 0.000 1.008 467 F HN -0.154 nan 8.300 nan 0.000 0.480 468 Q N 0.230 120.027 119.800 -0.006 0.000 2.096 468 Q HA -0.227 4.113 4.340 0.001 0.000 0.204 468 Q C 2.399 178.250 176.000 -0.248 0.000 0.982 468 Q CA 2.027 57.739 55.803 -0.152 0.000 0.850 468 Q CB -0.175 28.528 28.738 -0.057 0.000 0.901 468 Q HN 0.355 nan 8.270 nan 0.000 0.422 469 R N -0.271 120.133 120.500 -0.160 0.000 2.096 469 R HA -0.161 4.179 4.340 0.001 0.000 0.235 469 R C 2.331 178.511 176.300 -0.199 0.000 1.127 469 R CA 1.239 57.249 56.100 -0.149 0.000 0.968 469 R CB -0.422 29.825 30.300 -0.087 0.000 0.861 469 R HN 0.291 nan 8.270 nan 0.000 0.440 470 L N 0.705 121.780 121.223 -0.248 0.000 2.027 470 L HA -0.136 4.205 4.340 0.001 0.000 0.206 470 L C 2.150 178.815 176.870 -0.341 0.000 1.074 470 L CA 1.518 56.194 54.840 -0.273 0.000 0.745 470 L CB -0.452 41.425 42.059 -0.304 0.000 0.898 470 L HN -0.121 nan 8.230 nan 0.000 0.433 471 V N 0.141 119.748 119.914 -0.511 0.000 2.255 471 V HA -0.351 3.769 4.120 0.001 0.000 0.247 471 V C 2.737 178.603 176.094 -0.380 0.000 1.051 471 V CA 2.346 64.348 62.300 -0.497 0.000 1.018 471 V CB -0.671 30.752 31.823 -0.667 0.000 0.641 471 V HN 0.470 nan 8.190 nan 0.000 0.445 472 R N -0.329 119.915 120.500 -0.426 0.000 2.091 472 R HA -0.224 4.117 4.340 0.001 0.000 0.238 472 R C 2.414 178.647 176.300 -0.112 0.000 1.136 472 R CA 1.888 57.839 56.100 -0.248 0.000 0.959 472 R CB -0.421 29.758 30.300 -0.202 0.000 0.856 472 R HN 0.669 nan 8.270 nan 0.000 0.437 473 E N 1.107 121.221 120.200 -0.143 0.000 2.058 473 E HA -0.209 4.141 4.350 0.001 0.000 0.194 473 E C 1.960 178.473 176.600 -0.144 0.000 0.997 473 E CA 1.294 57.622 56.400 -0.121 0.000 0.801 473 E CB -0.046 29.582 29.700 -0.121 0.000 0.746 473 E HN 0.310 nan 8.360 nan 0.000 0.450 474 I N 0.841 121.316 120.570 -0.159 0.000 2.361 474 I HA -0.233 3.937 4.170 0.001 0.000 0.251 474 I C 2.506 178.470 176.117 -0.254 0.000 1.133 474 I CA 0.931 62.111 61.300 -0.201 0.000 1.413 474 I CB -0.255 37.677 38.000 -0.113 0.000 1.073 474 I HN 0.185 nan 8.210 nan 0.000 0.424 475 A N -0.069 122.726 122.820 -0.041 0.000 2.014 475 A HA -0.227 4.094 4.320 0.001 0.000 0.218 475 A C 2.203 179.791 177.584 0.006 0.000 1.163 475 A CA 1.224 53.335 52.037 0.123 0.000 0.652 475 A CB -0.438 18.802 19.000 0.399 0.000 0.808 475 A HN 0.367 nan 8.150 nan 0.000 0.449 476 Q N 0.337 120.107 119.800 -0.050 0.000 2.291 476 Q HA -0.154 4.187 4.340 0.001 0.000 0.206 476 Q C 0.801 176.726 176.000 -0.126 0.000 0.976 476 Q CA 1.682 57.454 55.803 -0.052 0.000 0.875 476 Q CB -0.277 28.430 28.738 -0.052 0.000 0.927 476 Q HN 0.577 nan 8.270 nan 0.000 0.450 477 D N -1.419 118.799 120.400 -0.303 0.000 2.317 477 D HA -0.031 4.610 4.640 0.001 0.000 0.211 477 D C 0.726 176.819 176.300 -0.345 0.000 0.966 477 D CA 0.693 54.451 54.000 -0.402 0.000 0.876 477 D CB 0.079 40.501 40.800 -0.629 0.000 0.927 477 D HN 0.384 nan 8.370 nan 0.000 0.519 478 F N -0.077 119.877 119.950 0.008 0.000 2.559 478 F HA 0.241 4.768 4.527 0.001 0.000 0.286 478 F C 1.135 176.934 175.800 -0.002 0.000 1.108 478 F CA -0.165 57.836 58.000 0.002 0.000 1.436 478 F CB 0.818 39.820 39.000 0.004 0.000 1.130 478 F HN -0.329 nan 8.300 nan 0.000 0.584 479 K N 1.003 121.497 120.400 0.155 0.000 2.589 479 K HA 0.208 4.528 4.320 0.001 0.000 0.253 479 K C -0.621 176.008 176.600 0.049 0.000 0.974 479 K CA -0.446 55.892 56.287 0.084 0.000 0.835 479 K CB 1.495 34.038 32.500 0.072 0.000 1.272 479 K HN 0.045 nan 8.250 nan 0.000 0.444 480 T N 0.497 115.068 114.554 0.028 0.000 2.828 480 T HA 0.163 4.514 4.350 0.001 0.000 0.290 480 T C 0.223 174.935 174.700 0.020 0.000 1.019 480 T CA 0.119 62.230 62.100 0.018 0.000 1.031 480 T CB 0.728 69.601 68.868 0.008 0.000 1.001 480 T HN 0.767 nan 8.240 nan 0.000 0.531 481 D N -0.155 120.259 120.400 0.023 0.000 2.803 481 D HA -0.144 4.497 4.640 0.001 0.000 0.233 481 D C -0.880 175.433 176.300 0.023 0.000 1.182 481 D CA 0.495 54.509 54.000 0.023 0.000 0.726 481 D CB -1.408 39.399 40.800 0.013 0.000 0.987 481 D HN 0.626 nan 8.370 nan 0.000 0.412 482 L N 0.941 122.191 121.223 0.043 0.000 2.330 482 L HA 0.624 4.964 4.340 0.001 0.000 0.271 482 L C 1.061 177.965 176.870 0.058 0.000 1.013 482 L CA -0.999 53.846 54.840 0.010 0.000 0.816 482 L CB 1.649 43.693 42.059 -0.024 0.000 1.287 482 L HN 0.027 nan 8.230 nan 0.000 0.435 483 R N 1.100 121.588 120.500 -0.021 0.000 2.832 483 R HA 0.617 4.958 4.340 0.001 0.000 0.271 483 R C -1.653 174.625 176.300 -0.037 0.000 0.996 483 R CA -0.716 55.420 56.100 0.059 0.000 0.977 483 R CB 2.066 32.381 30.300 0.025 0.000 1.168 483 R HN 0.260 nan 8.270 nan 0.000 0.482 484 F N 0.807 120.765 119.950 0.013 0.000 2.518 484 F HA 0.271 4.798 4.527 0.001 0.000 0.323 484 F C 0.311 176.124 175.800 0.021 0.000 1.129 484 F CA -0.708 57.303 58.000 0.019 0.000 0.920 484 F CB 2.028 41.041 39.000 0.021 0.000 1.160 484 F HN 0.213 nan 8.300 nan 0.000 0.440 485 Q N 1.155 121.046 119.800 0.152 0.000 2.392 485 Q HA 0.100 4.441 4.340 0.001 0.000 0.262 485 Q C 1.256 177.347 176.000 0.151 0.000 1.003 485 Q CA 0.384 56.254 55.803 0.112 0.000 0.888 485 Q CB 1.081 29.860 28.738 0.067 0.000 1.260 485 Q HN 0.877 nan 8.270 nan 0.000 0.435 486 S N 0.430 116.196 115.700 0.109 0.000 2.382 486 S HA -0.195 4.275 4.470 0.001 0.000 0.228 486 S C 1.851 176.511 174.600 0.099 0.000 1.027 486 S CA 1.465 59.726 58.200 0.101 0.000 0.991 486 S CB -0.327 62.914 63.200 0.068 0.000 0.823 486 S HN 0.703 nan 8.310 nan 0.000 0.469 487 S N 2.147 117.897 115.700 0.085 0.000 2.447 487 S HA 0.186 4.656 4.470 0.001 0.000 0.233 487 S C 1.965 176.625 174.600 0.099 0.000 1.006 487 S CA 0.650 58.895 58.200 0.075 0.000 0.957 487 S CB -0.756 62.477 63.200 0.055 0.000 0.773 487 S HN 0.804 nan 8.310 nan 0.000 0.507 488 A N 1.561 124.464 122.820 0.138 0.000 1.897 488 A HA 0.151 4.472 4.320 0.001 0.000 0.215 488 A C 2.356 180.076 177.584 0.226 0.000 1.181 488 A CA 1.350 53.498 52.037 0.185 0.000 0.620 488 A CB -0.953 18.190 19.000 0.238 0.000 0.821 488 A HN 0.431 nan 8.150 nan 0.000 0.443 489 V N 0.051 120.097 119.914 0.220 0.000 2.427 489 V HA -0.257 3.864 4.120 0.001 0.000 0.248 489 V C 2.664 178.877 176.094 0.198 0.000 1.051 489 V CA 1.860 64.272 62.300 0.186 0.000 1.048 489 V CB -0.678 31.207 31.823 0.103 0.000 0.666 489 V HN 0.470 nan 8.190 nan 0.000 0.456 490 M N 0.096 119.770 119.600 0.124 0.000 2.086 490 M HA -0.087 4.394 4.480 0.001 0.000 0.261 490 M C 2.471 178.804 176.300 0.054 0.000 1.067 490 M CA 2.199 57.537 55.300 0.064 0.000 1.116 490 M CB -1.615 31.012 32.600 0.044 0.000 1.348 490 M HN 0.383 nan 8.290 nan 0.000 0.407 491 A N 0.118 122.986 122.820 0.079 0.000 1.940 491 A HA -0.162 4.158 4.320 0.001 0.000 0.219 491 A C 2.195 179.833 177.584 0.090 0.000 1.176 491 A CA 1.363 53.442 52.037 0.069 0.000 0.631 491 A CB -0.798 18.247 19.000 0.075 0.000 0.814 491 A HN 0.365 nan 8.150 nan 0.000 0.446 492 L N -0.510 120.808 121.223 0.157 0.000 2.056 492 L HA -0.152 4.188 4.340 0.001 0.000 0.207 492 L C 2.569 179.578 176.870 0.232 0.000 1.078 492 L CA 2.233 57.217 54.840 0.240 0.000 0.749 492 L CB -1.010 41.249 42.059 0.333 0.000 0.901 492 L HN 0.588 nan 8.230 nan 0.000 0.433 493 Q N -1.194 118.627 119.800 0.034 0.000 2.123 493 Q HA -0.154 4.187 4.340 0.001 0.000 0.199 493 Q C 1.964 177.802 176.000 -0.270 0.000 0.966 493 Q CA 0.946 56.408 55.803 -0.569 0.000 0.845 493 Q CB 0.239 28.485 28.738 -0.819 0.000 0.907 493 Q HN 0.446 nan 8.270 nan 0.000 0.439 494 E N 0.174 120.308 120.200 -0.110 0.000 2.051 494 E HA -0.178 4.173 4.350 0.001 0.000 0.192 494 E C 1.860 178.452 176.600 -0.012 0.000 0.991 494 E CA 1.118 57.484 56.400 -0.056 0.000 0.799 494 E CB -0.172 29.517 29.700 -0.018 0.000 0.748 494 E HN 0.408 nan 8.360 nan 0.000 0.449 495 A N 1.117 123.950 122.820 0.022 0.000 1.902 495 A HA -0.148 4.172 4.320 0.001 0.000 0.217 495 A C 2.516 180.156 177.584 0.092 0.000 1.181 495 A CA 1.817 53.888 52.037 0.057 0.000 0.623 495 A CB -0.506 18.529 19.000 0.060 0.000 0.818 495 A HN 0.161 nan 8.150 nan 0.000 0.443 496 S N -0.359 115.397 115.700 0.093 0.000 2.356 496 S HA -0.157 4.314 4.470 0.001 0.000 0.223 496 S C 1.891 176.571 174.600 0.133 0.000 1.032 496 S CA 1.494 59.787 58.200 0.155 0.000 1.005 496 S CB -0.302 63.036 63.200 0.230 0.000 0.867 496 S HN 0.682 nan 8.310 nan 0.000 0.449 497 E N 1.060 121.265 120.200 0.009 0.000 2.072 497 E HA -0.056 4.295 4.350 0.001 0.000 0.191 497 E C 2.357 178.975 176.600 0.030 0.000 0.985 497 E CA 0.893 57.292 56.400 -0.002 0.000 0.801 497 E CB -0.225 29.431 29.700 -0.074 0.000 0.750 497 E HN 0.493 nan 8.360 nan 0.000 0.452 498 A N 0.842 123.687 122.820 0.041 0.000 1.933 498 A HA -0.214 4.107 4.320 0.001 0.000 0.218 498 A C 2.008 179.626 177.584 0.057 0.000 1.175 498 A CA 1.318 53.381 52.037 0.044 0.000 0.628 498 A CB -0.666 18.362 19.000 0.047 0.000 0.814 498 A HN 0.414 nan 8.150 nan 0.000 0.444 499 Y N 0.506 120.796 120.300 -0.016 0.000 2.133 499 Y HA -0.129 4.422 4.550 0.001 0.000 0.287 499 Y C 1.900 177.763 175.900 -0.062 0.000 1.134 499 Y CA 1.841 59.924 58.100 -0.029 0.000 1.133 499 Y CB -0.402 38.046 38.460 -0.019 0.000 0.987 499 Y HN 0.192 nan 8.280 nan 0.000 0.502 500 L N -0.993 120.089 121.223 -0.236 0.000 2.093 500 L HA -0.195 4.146 4.340 0.001 0.000 0.208 500 L C 2.402 179.107 176.870 -0.274 0.000 1.085 500 L CA 1.030 55.626 54.840 -0.407 0.000 0.755 500 L CB -0.748 41.225 42.059 -0.142 0.000 0.904 500 L HN 0.142 nan 8.230 nan 0.000 0.435 501 V N 0.216 120.105 119.914 -0.043 0.000 2.343 501 V HA -0.308 3.812 4.120 0.001 0.000 0.247 501 V C 2.738 178.837 176.094 0.008 0.000 1.051 501 V CA 1.942 64.287 62.300 0.075 0.000 1.036 501 V CB -0.790 31.063 31.823 0.051 0.000 0.654 501 V HN 0.492 nan 8.190 nan 0.000 0.451 502 A N -0.482 122.288 122.820 -0.083 0.000 1.930 502 A HA -0.148 4.173 4.320 0.001 0.000 0.217 502 A C 2.117 179.607 177.584 -0.158 0.000 1.175 502 A CA 1.805 53.789 52.037 -0.089 0.000 0.627 502 A CB -0.492 18.461 19.000 -0.078 0.000 0.815 502 A HN 0.458 nan 8.150 nan 0.000 0.443 503 L N -1.388 119.627 121.223 -0.346 0.000 2.093 503 L HA 0.018 4.358 4.340 0.001 0.000 0.208 503 L C 2.084 178.794 176.870 -0.266 0.000 1.085 503 L CA 1.674 56.268 54.840 -0.410 0.000 0.755 503 L CB -0.710 40.913 42.059 -0.726 0.000 0.904 503 L HN 0.415 nan 8.230 nan 0.000 0.435 504 F N -0.032 119.834 119.950 -0.140 0.000 2.234 504 F HA -0.165 4.362 4.527 0.001 0.000 0.299 504 F C 2.298 178.060 175.800 -0.062 0.000 1.087 504 F CA 1.014 58.962 58.000 -0.087 0.000 1.340 504 F CB -0.027 38.928 39.000 -0.076 0.000 1.031 504 F HN 0.207 nan 8.300 nan 0.000 0.500 505 E N 0.167 120.430 120.200 0.105 0.000 2.047 505 E HA -0.198 4.153 4.350 0.001 0.000 0.191 505 E C 1.597 178.215 176.600 0.031 0.000 0.987 505 E CA 1.370 57.804 56.400 0.056 0.000 0.799 505 E CB -0.169 29.547 29.700 0.026 0.000 0.752 505 E HN 0.331 nan 8.360 nan 0.000 0.449 506 D N 0.213 120.612 120.400 -0.002 0.000 2.144 506 D HA -0.100 4.541 4.640 0.001 0.000 0.200 506 D C 1.954 178.255 176.300 0.002 0.000 0.978 506 D CA 1.208 55.200 54.000 -0.015 0.000 0.833 506 D CB -0.455 40.318 40.800 -0.044 0.000 0.961 506 D HN 0.077 nan 8.370 nan 0.000 0.470 507 T N 0.643 115.207 114.554 0.017 0.000 2.788 507 T HA -0.153 4.198 4.350 0.001 0.000 0.268 507 T C 1.734 176.474 174.700 0.066 0.000 1.044 507 T CA 1.181 63.309 62.100 0.046 0.000 1.139 507 T CB -0.230 68.695 68.868 0.095 0.000 0.867 507 T HN 0.059 nan 8.240 nan 0.000 0.454 508 N N 0.981 119.726 118.700 0.075 0.000 2.142 508 N HA 0.032 4.773 4.740 0.001 0.000 0.186 508 N C 1.721 177.260 175.510 0.047 0.000 1.023 508 N CA 0.946 54.030 53.050 0.058 0.000 0.852 508 N CB -0.464 38.053 38.487 0.049 0.000 0.998 508 N HN 0.327 nan 8.380 nan 0.000 0.424 509 L N -0.433 120.813 121.223 0.038 0.000 2.079 509 L HA -0.218 4.122 4.340 0.001 0.000 0.210 509 L C 2.309 179.212 176.870 0.055 0.000 1.081 509 L CA 0.858 55.721 54.840 0.038 0.000 0.752 509 L CB -0.485 41.584 42.059 0.016 0.000 0.896 509 L HN 0.325 nan 8.230 nan 0.000 0.433 510 C N -0.489 118.834 119.300 0.039 0.000 2.440 510 C HA -0.067 4.394 4.460 0.001 0.000 0.278 510 C C 3.140 178.186 174.990 0.094 0.000 1.295 510 C CA 0.526 59.575 59.018 0.053 0.000 1.738 510 C CB -1.013 26.739 27.740 0.021 0.000 1.987 510 C HN 0.611 nan 8.230 nan 0.000 0.492 511 A N 0.699 123.561 122.820 0.069 0.000 1.902 511 A HA -0.121 4.200 4.320 0.001 0.000 0.217 511 A C 2.013 179.635 177.584 0.063 0.000 1.181 511 A CA 1.598 53.672 52.037 0.061 0.000 0.623 511 A CB -0.600 18.428 19.000 0.047 0.000 0.818 511 A HN 0.604 nan 8.150 nan 0.000 0.443 512 I N -1.465 119.145 120.570 0.067 0.000 2.394 512 I HA -0.229 3.941 4.170 0.001 0.000 0.251 512 I C 2.436 178.600 176.117 0.078 0.000 1.136 512 I CA 1.622 62.957 61.300 0.059 0.000 1.425 512 I CB -0.452 37.580 38.000 0.053 0.000 1.079 512 I HN 0.522 nan 8.210 nan 0.000 0.425 513 H N 1.412 120.487 119.070 0.008 0.000 2.387 513 H HA -0.068 4.488 4.556 0.001 0.000 0.299 513 H C 1.922 177.254 175.328 0.007 0.000 1.090 513 H CA 1.575 57.627 56.048 0.007 0.000 1.332 513 H CB 0.126 29.892 29.762 0.007 0.000 1.386 513 H HN 0.293 nan 8.280 nan 0.000 0.516 514 A N 0.077 122.928 122.820 0.053 0.000 2.327 514 A HA 0.153 4.473 4.320 0.001 0.000 0.228 514 A C 0.533 178.104 177.584 -0.021 0.000 1.275 514 A CA 0.276 52.311 52.037 -0.005 0.000 0.875 514 A CB -0.383 18.643 19.000 0.044 0.000 0.925 514 A HN 0.545 nan 8.150 nan 0.000 0.493 515 K N -0.945 119.439 120.400 -0.027 0.000 3.129 515 K HA -0.187 4.134 4.320 0.001 0.000 0.273 515 K C -0.125 176.473 176.600 -0.004 0.000 1.123 515 K CA 0.985 57.260 56.287 -0.021 0.000 0.800 515 K CB -1.264 31.215 32.500 -0.034 0.000 1.238 515 K HN 0.672 nan 8.250 nan 0.000 0.492 516 R N -0.428 120.077 120.500 0.009 0.000 2.902 516 R HA 0.468 4.809 4.340 0.001 0.000 0.258 516 R C 1.054 177.362 176.300 0.014 0.000 1.071 516 R CA -0.278 55.829 56.100 0.011 0.000 1.024 516 R CB 1.440 31.750 30.300 0.017 0.000 1.184 516 R HN 0.051 nan 8.270 nan 0.000 0.492 517 V N -3.343 116.577 119.914 0.011 0.000 3.432 517 V HA 0.192 4.313 4.120 0.001 0.000 0.298 517 V C 0.166 176.264 176.094 0.007 0.000 1.464 517 V CA -0.131 62.174 62.300 0.009 0.000 1.046 517 V CB 0.776 32.602 31.823 0.005 0.000 0.887 517 V HN 0.784 nan 8.190 nan 0.000 0.441 518 T N 1.460 116.020 114.554 0.010 0.000 2.792 518 T HA 0.695 5.045 4.350 0.001 0.000 0.280 518 T C -0.184 174.527 174.700 0.018 0.000 0.990 518 T CA -0.571 61.534 62.100 0.007 0.000 0.960 518 T CB 1.462 70.333 68.868 0.005 0.000 0.939 518 T HN 0.576 nan 8.240 nan 0.000 0.439 519 I N 2.581 123.163 120.570 0.021 0.000 2.634 519 I HA 0.547 4.717 4.170 0.001 0.000 0.284 519 I C -0.244 175.901 176.117 0.047 0.000 1.124 519 I CA -0.596 60.731 61.300 0.045 0.000 1.417 519 I CB 0.434 38.477 38.000 0.073 0.000 1.396 519 I HN 0.620 nan 8.210 nan 0.000 0.571 520 M N 4.936 124.567 119.600 0.052 0.000 2.658 520 M HA 0.414 4.895 4.480 0.001 0.000 0.295 520 M C -2.002 174.329 176.300 0.051 0.000 1.248 520 M CA -1.498 53.830 55.300 0.046 0.000 0.843 520 M CB 2.017 34.638 32.600 0.034 0.000 1.749 520 M HN 0.243 nan 8.290 nan 0.000 0.464 521 P HA -0.216 nan 4.420 nan 0.000 0.216 521 P C 0.670 177.988 177.300 0.031 0.000 1.150 521 P CA 1.573 64.696 63.100 0.039 0.000 0.843 521 P CB -0.107 31.613 31.700 0.033 0.000 0.787 522 K N -1.040 119.378 120.400 0.029 0.000 2.280 522 K HA -0.132 4.189 4.320 0.001 0.000 0.202 522 K C 1.240 177.855 176.600 0.026 0.000 1.047 522 K CA 1.467 57.769 56.287 0.025 0.000 0.942 522 K CB -0.642 31.873 32.500 0.026 0.000 0.739 522 K HN 0.106 nan 8.250 nan 0.000 0.457 523 D N 1.548 121.967 120.400 0.032 0.000 2.123 523 D HA -0.037 4.604 4.640 0.001 0.000 0.200 523 D C 2.092 178.403 176.300 0.018 0.000 0.976 523 D CA 1.015 55.035 54.000 0.032 0.000 0.831 523 D CB -0.070 40.759 40.800 0.047 0.000 0.974 523 D HN 0.264 nan 8.370 nan 0.000 0.469 524 I N 1.041 121.622 120.570 0.018 0.000 2.179 524 I HA -0.287 3.883 4.170 0.001 0.000 0.242 524 I C 2.491 178.599 176.117 -0.014 0.000 1.088 524 I CA 1.104 62.395 61.300 -0.014 0.000 1.357 524 I CB -0.249 37.740 38.000 -0.018 0.000 1.051 524 I HN -0.057 nan 8.210 nan 0.000 0.409 525 Q N 0.269 120.070 119.800 0.002 0.000 2.061 525 Q HA -0.258 4.083 4.340 0.001 0.000 0.204 525 Q C 2.260 178.260 176.000 0.001 0.000 0.984 525 Q CA 1.684 57.489 55.803 0.004 0.000 0.846 525 Q CB -0.296 28.448 28.738 0.010 0.000 0.902 525 Q HN 0.374 nan 8.270 nan 0.000 0.421 526 L N 0.476 121.699 121.223 0.001 0.000 2.017 526 L HA -0.133 4.207 4.340 0.001 0.000 0.208 526 L C 2.133 178.994 176.870 -0.015 0.000 1.073 526 L CA 2.105 56.942 54.840 -0.005 0.000 0.745 526 L CB -0.864 41.193 42.059 -0.003 0.000 0.894 526 L HN 0.158 nan 8.230 nan 0.000 0.432 527 A N -0.253 122.555 122.820 -0.020 0.000 1.883 527 A HA -0.241 4.079 4.320 0.001 0.000 0.217 527 A C 2.421 179.992 177.584 -0.022 0.000 1.186 527 A CA 2.020 54.039 52.037 -0.030 0.000 0.624 527 A CB -0.595 18.379 19.000 -0.044 0.000 0.822 527 A HN 0.527 nan 8.150 nan 0.000 0.444 528 R N -1.212 119.279 120.500 -0.015 0.000 2.092 528 R HA -0.117 4.224 4.340 0.001 0.000 0.231 528 R C 2.415 178.720 176.300 0.007 0.000 1.119 528 R CA 1.422 57.525 56.100 0.005 0.000 0.970 528 R CB -0.279 30.030 30.300 0.016 0.000 0.864 528 R HN 0.506 nan 8.270 nan 0.000 0.440 529 R N 1.675 122.176 120.500 0.001 0.000 2.081 529 R HA -0.048 4.292 4.340 0.001 0.000 0.235 529 R C 1.792 178.090 176.300 -0.003 0.000 1.131 529 R CA 1.562 57.663 56.100 0.001 0.000 0.960 529 R CB -0.548 29.751 30.300 -0.000 0.000 0.856 529 R HN 0.220 nan 8.270 nan 0.000 0.436 530 I N 0.063 120.627 120.570 -0.009 0.000 2.617 530 I HA -0.098 4.072 4.170 0.001 0.000 0.256 530 I C 1.986 178.098 176.117 -0.007 0.000 1.167 530 I CA 0.838 62.130 61.300 -0.013 0.000 1.469 530 I CB -0.186 37.798 38.000 -0.026 0.000 1.098 530 I HN 0.163 nan 8.210 nan 0.000 0.436 531 R N 0.672 121.171 120.500 -0.002 0.000 2.280 531 R HA -0.012 4.328 4.340 0.001 0.000 0.207 531 R C 1.611 177.918 176.300 0.013 0.000 1.043 531 R CA 0.808 56.913 56.100 0.008 0.000 1.006 531 R CB -0.038 30.275 30.300 0.021 0.000 0.885 531 R HN 0.532 nan 8.270 nan 0.000 0.467 532 G N 0.738 109.543 108.800 0.009 0.000 2.234 532 G HA2 -0.312 3.648 3.960 0.001 0.000 0.235 532 G HA3 -0.312 3.648 3.960 0.001 0.000 0.235 532 G C 0.525 175.432 174.900 0.011 0.000 0.997 532 G CA 0.225 45.330 45.100 0.008 0.000 0.623 532 G HN 0.463 nan 8.290 nan 0.000 0.514 533 E N 0.785 120.998 120.200 0.020 0.000 2.533 533 E HA 0.070 4.420 4.350 0.001 0.000 0.201 533 E C 1.327 177.936 176.600 0.016 0.000 1.097 533 E CA 0.038 56.452 56.400 0.023 0.000 0.887 533 E CB 0.020 29.749 29.700 0.048 0.000 0.855 533 E HN 0.615 nan 8.360 nan 0.000 0.540 534 R N 1.008 121.515 120.500 0.011 0.000 2.416 534 R HA -0.138 4.202 4.340 0.001 0.000 0.278 534 R C -0.472 175.833 176.300 0.007 0.000 0.954 534 R CA 0.802 56.906 56.100 0.007 0.000 1.077 534 R CB 0.240 30.543 30.300 0.004 0.000 0.832 534 R HN 0.131 nan 8.270 nan 0.000 0.432 535 A N 0.000 122.824 122.820 0.006 0.000 2.254 535 A HA 0.000 4.321 4.320 0.001 0.000 0.244 535 A CA 0.000 52.041 52.037 0.007 0.000 0.836 535 A CB 0.000 19.005 19.000 0.008 0.000 0.831 535 A HN 0.000 nan 8.150 nan 0.000 0.486