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 3a4c_1_A DATA FIRST_RESID 452 DATA SEQUENCE RCPEQELRLQ RLERLPELAR VLRNVFVSER KPALTMEVVC ARMVDSCQTA DATA SEQUENCE LSPGEMEKHL VLLAELLPDW LSLHRIRTDT YVKLDKAVDL AGLTARLAHH DATA SEQUENCE VHAEGL 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 452 R HA 0.000 nan 4.340 nan 0.000 0.208 452 R C 0.000 176.297 176.300 -0.004 0.000 0.893 452 R CA 0.000 56.097 56.100 -0.006 0.000 0.921 452 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 453 C N 3.441 122.737 119.300 -0.006 0.000 2.520 453 C HA 0.594 5.054 4.460 0.001 0.000 0.376 453 C C -0.700 174.288 174.990 -0.004 0.000 1.268 453 C CA -1.450 57.565 59.018 -0.005 0.000 2.414 453 C CB 1.052 28.788 27.740 -0.006 0.000 2.521 453 C HN 0.711 nan 8.230 nan 0.000 0.618 454 P HA -0.223 nan 4.420 nan 0.000 0.215 454 P C 1.364 178.661 177.300 -0.003 0.000 1.157 454 P CA 2.166 65.265 63.100 -0.002 0.000 0.874 454 P CB -0.044 31.656 31.700 -0.001 0.000 0.790 455 E N 0.019 120.216 120.200 -0.006 0.000 2.118 455 E HA -0.252 4.098 4.350 0.001 0.000 0.195 455 E C 2.374 178.967 176.600 -0.012 0.000 0.992 455 E CA 1.127 57.521 56.400 -0.009 0.000 0.804 455 E CB -0.268 29.426 29.700 -0.010 0.000 0.741 455 E HN 0.219 nan 8.360 nan 0.000 0.458 456 Q N -0.121 119.673 119.800 -0.010 0.000 2.137 456 Q HA -0.180 4.160 4.340 0.001 0.000 0.198 456 Q C 1.935 177.930 176.000 -0.008 0.000 0.960 456 Q CA 1.323 57.119 55.803 -0.011 0.000 0.847 456 Q CB 0.079 28.809 28.738 -0.012 0.000 0.915 456 Q HN 0.121 nan 8.270 nan 0.000 0.448 457 E N 0.367 120.564 120.200 -0.004 0.000 2.110 457 E HA -0.190 4.160 4.350 0.001 0.000 0.193 457 E C 1.734 178.336 176.600 0.004 0.000 0.988 457 E CA 0.832 57.233 56.400 0.001 0.000 0.804 457 E CB -0.298 29.404 29.700 0.003 0.000 0.745 457 E HN 0.354 nan 8.360 nan 0.000 0.458 458 L N 0.895 122.118 121.223 -0.000 0.000 2.017 458 L HA -0.068 4.272 4.340 0.001 0.000 0.208 458 L C 2.462 179.325 176.870 -0.012 0.000 1.073 458 L CA 2.060 56.900 54.840 -0.001 0.000 0.745 458 L CB -0.675 41.380 42.059 -0.006 0.000 0.894 458 L HN 0.103 nan 8.230 nan 0.000 0.432 459 R N -0.940 119.548 120.500 -0.020 0.000 2.083 459 R HA -0.212 4.128 4.340 0.001 0.000 0.237 459 R C 2.308 178.600 176.300 -0.013 0.000 1.137 459 R CA 2.006 58.089 56.100 -0.030 0.000 0.951 459 R CB -0.523 29.761 30.300 -0.027 0.000 0.851 459 R HN 0.401 nan 8.270 nan 0.000 0.434 460 L N 1.425 122.647 121.223 -0.001 0.000 2.046 460 L HA -0.194 4.146 4.340 0.001 0.000 0.208 460 L C 2.183 179.069 176.870 0.026 0.000 1.077 460 L CA 1.770 56.616 54.840 0.010 0.000 0.747 460 L CB -0.431 41.633 42.059 0.008 0.000 0.896 460 L HN 0.275 nan 8.230 nan 0.000 0.432 461 Q N -0.921 118.897 119.800 0.029 0.000 2.061 461 Q HA -0.250 4.090 4.340 0.001 0.000 0.204 461 Q C 2.341 178.396 176.000 0.092 0.000 0.984 461 Q CA 2.102 57.937 55.803 0.054 0.000 0.846 461 Q CB -0.193 28.577 28.738 0.054 0.000 0.902 461 Q HN 0.517 nan 8.270 nan 0.000 0.421 462 R N 0.206 120.744 120.500 0.063 0.000 2.075 462 R HA -0.069 4.271 4.340 0.001 0.000 0.232 462 R C 2.358 178.717 176.300 0.098 0.000 1.126 462 R CA 0.996 57.132 56.100 0.060 0.000 0.963 462 R CB -0.303 29.845 30.300 -0.254 0.000 0.858 462 R HN 0.234 nan 8.270 nan 0.000 0.435 463 L N 0.744 121.995 121.223 0.046 0.000 2.131 463 L HA -0.175 4.165 4.340 0.001 0.000 0.210 463 L C 2.020 178.937 176.870 0.077 0.000 1.092 463 L CA 1.346 56.221 54.840 0.060 0.000 0.759 463 L CB -0.360 41.722 42.059 0.038 0.000 0.903 463 L HN 0.264 nan 8.230 nan 0.000 0.435 464 E N -0.143 120.101 120.200 0.074 0.000 2.268 464 E HA -0.159 4.191 4.350 0.001 0.000 0.195 464 E C 2.167 178.812 176.600 0.075 0.000 0.995 464 E CA 0.593 57.032 56.400 0.065 0.000 0.836 464 E CB 0.104 29.836 29.700 0.053 0.000 0.763 464 E HN 0.444 nan 8.360 nan 0.000 0.491 465 R N 0.077 120.643 120.500 0.110 0.000 2.240 465 R HA 0.067 4.408 4.340 0.001 0.000 0.203 465 R C 2.186 178.550 176.300 0.106 0.000 1.011 465 R CA 0.238 56.397 56.100 0.099 0.000 1.007 465 R CB 0.043 30.405 30.300 0.104 0.000 0.911 465 R HN 0.177 nan 8.270 nan 0.000 0.468 466 L N 0.834 122.135 121.223 0.130 0.000 2.093 466 L HA -0.088 4.253 4.340 0.001 0.000 0.208 466 L C -0.689 176.243 176.870 0.103 0.000 1.085 466 L CA 1.366 56.287 54.840 0.136 0.000 0.755 466 L CB -1.370 40.771 42.059 0.137 0.000 0.904 466 L HN 0.062 nan 8.230 nan 0.000 0.435 467 P HA -0.167 nan 4.420 nan 0.000 0.215 467 P C 1.346 178.673 177.300 0.045 0.000 1.153 467 P CA 1.330 64.455 63.100 0.041 0.000 0.853 467 P CB 0.079 31.793 31.700 0.023 0.000 0.788 468 E N -0.991 119.237 120.200 0.046 0.000 2.072 468 E HA -0.128 4.223 4.350 0.001 0.000 0.191 468 E C 1.824 178.460 176.600 0.060 0.000 0.985 468 E CA 0.769 57.194 56.400 0.042 0.000 0.801 468 E CB -0.568 29.149 29.700 0.030 0.000 0.750 468 E HN 0.064 nan 8.360 nan 0.000 0.452 469 L N 0.759 122.025 121.223 0.072 0.000 2.131 469 L HA -0.145 4.195 4.340 0.001 0.000 0.210 469 L C 2.284 179.242 176.870 0.147 0.000 1.092 469 L CA 1.629 56.522 54.840 0.089 0.000 0.759 469 L CB -1.070 41.041 42.059 0.087 0.000 0.903 469 L HN 0.059 nan 8.230 nan 0.000 0.435 470 A N -0.894 122.030 122.820 0.175 0.000 1.933 470 A HA -0.237 4.083 4.320 0.001 0.000 0.218 470 A C 2.546 180.279 177.584 0.248 0.000 1.175 470 A CA 1.707 53.912 52.037 0.281 0.000 0.628 470 A CB -0.489 18.627 19.000 0.192 0.000 0.814 470 A HN 0.381 nan 8.150 nan 0.000 0.444 471 R N -0.492 120.088 120.500 0.132 0.000 2.075 471 R HA -0.057 4.283 4.340 0.001 0.000 0.232 471 R C 1.903 178.280 176.300 0.128 0.000 1.126 471 R CA 1.528 57.692 56.100 0.107 0.000 0.963 471 R CB -0.350 29.983 30.300 0.055 0.000 0.858 471 R HN 0.285 nan 8.270 nan 0.000 0.435 472 V N 1.482 121.465 119.914 0.114 0.000 2.295 472 V HA -0.258 3.862 4.120 0.001 0.000 0.246 472 V C 2.281 178.462 176.094 0.146 0.000 1.049 472 V CA 1.667 64.029 62.300 0.103 0.000 1.024 472 V CB -0.589 31.278 31.823 0.072 0.000 0.648 472 V HN 0.353 nan 8.190 nan 0.000 0.447 473 L N 0.369 121.705 121.223 0.189 0.000 2.012 473 L HA -0.189 4.151 4.340 0.001 0.000 0.210 473 L C 2.566 179.630 176.870 0.323 0.000 1.073 473 L CA 2.133 57.118 54.840 0.242 0.000 0.748 473 L CB -0.835 41.355 42.059 0.218 0.000 0.891 473 L HN 0.188 nan 8.230 nan 0.000 0.431 474 R N -0.398 120.305 120.500 0.338 0.000 2.081 474 R HA -0.173 4.168 4.340 0.001 0.000 0.235 474 R C 2.132 178.589 176.300 0.262 0.000 1.131 474 R CA 1.933 58.240 56.100 0.344 0.000 0.960 474 R CB -0.439 30.050 30.300 0.314 0.000 0.856 474 R HN 0.626 nan 8.270 nan 0.000 0.436 475 N N -0.306 118.506 118.700 0.188 0.000 2.166 475 N HA -0.141 4.600 4.740 0.001 0.000 0.186 475 N C 1.804 177.383 175.510 0.115 0.000 1.019 475 N CA 1.158 54.286 53.050 0.130 0.000 0.856 475 N CB 0.074 38.614 38.487 0.089 0.000 0.993 475 N HN 0.032 nan 8.380 nan 0.000 0.426 476 V N 0.723 120.712 119.914 0.125 0.000 2.343 476 V HA -0.224 3.896 4.120 0.001 0.000 0.247 476 V C 1.688 177.771 176.094 -0.019 0.000 1.051 476 V CA 1.666 63.988 62.300 0.037 0.000 1.036 476 V CB -0.567 31.267 31.823 0.018 0.000 0.654 476 V HN 0.221 nan 8.190 nan 0.000 0.451 477 F N -0.647 119.327 119.950 0.041 0.000 2.259 477 F HA -0.071 4.457 4.527 0.002 0.000 0.298 477 F C 2.235 178.061 175.800 0.044 0.000 1.088 477 F CA 1.069 59.091 58.000 0.037 0.000 1.358 477 F CB -0.488 38.532 39.000 0.034 0.000 1.040 477 F HN -0.084 nan 8.300 nan 0.000 0.505 478 V N -1.335 118.704 119.914 0.208 0.000 2.490 478 V HA -0.279 3.841 4.120 0.001 0.000 0.250 478 V C 2.349 178.488 176.094 0.074 0.000 1.061 478 V CA 2.131 64.510 62.300 0.132 0.000 1.064 478 V CB -0.627 31.263 31.823 0.112 0.000 0.670 478 V HN 0.369 nan 8.190 nan 0.000 0.461 479 S N -1.049 114.678 115.700 0.045 0.000 2.558 479 S HA -0.005 4.466 4.470 0.001 0.000 0.217 479 S C 0.756 175.347 174.600 -0.016 0.000 0.975 479 S CA 0.040 58.246 58.200 0.011 0.000 0.912 479 S CB -0.130 63.069 63.200 -0.000 0.000 0.776 479 S HN 0.613 nan 8.310 nan 0.000 0.526 480 E N 1.432 121.612 120.200 -0.033 0.000 2.151 480 E HA 0.318 4.669 4.350 0.001 0.000 0.275 480 E C 0.990 177.585 176.600 -0.009 0.000 0.936 480 E CA -0.763 55.596 56.400 -0.068 0.000 0.777 480 E CB 0.955 30.529 29.700 -0.209 0.000 1.108 480 E HN 0.348 nan 8.360 nan 0.000 0.401 481 R N 3.793 124.291 120.500 -0.004 0.000 2.148 481 R HA 0.066 4.407 4.340 0.001 0.000 0.223 481 R C -0.083 176.235 176.300 0.031 0.000 1.088 481 R CA 0.624 56.735 56.100 0.018 0.000 0.985 481 R CB -0.035 30.272 30.300 0.011 0.000 0.880 481 R HN 0.219 nan 8.270 nan 0.000 0.451 482 K N 1.468 121.879 120.400 0.019 0.000 2.237 482 K HA 0.118 4.438 4.320 0.001 0.000 0.270 482 K C -1.905 174.754 176.600 0.097 0.000 1.015 482 K CA -1.759 54.552 56.287 0.040 0.000 0.949 482 K CB 1.075 33.591 32.500 0.026 0.000 0.976 482 K HN -0.002 nan 8.250 nan 0.000 0.472 483 P HA -0.014 nan 4.420 nan 0.000 0.231 483 P C -0.684 176.773 177.300 0.261 0.000 1.168 483 P CA 0.573 63.770 63.100 0.162 0.000 0.779 483 P CB 0.524 32.270 31.700 0.078 0.000 0.844 484 A N -0.629 122.340 122.820 0.248 0.000 2.498 484 A HA 0.763 5.083 4.320 0.001 0.000 0.298 484 A C -1.462 176.311 177.584 0.316 0.000 1.075 484 A CA -0.575 51.673 52.037 0.353 0.000 0.714 484 A CB 1.020 20.162 19.000 0.236 0.000 1.299 484 A HN -0.022 nan 8.150 nan 0.000 0.407 485 L N 0.734 122.165 121.223 0.346 0.000 2.393 485 L HA 0.575 4.915 4.340 0.001 0.000 0.260 485 L C 0.594 177.511 176.870 0.078 0.000 1.002 485 L CA -0.888 54.035 54.840 0.139 0.000 0.818 485 L CB 2.628 44.608 42.059 -0.133 0.000 1.369 485 L HN 0.944 nan 8.230 nan 0.000 0.412 486 T N -1.775 112.683 114.554 -0.160 0.000 2.900 486 T HA 0.075 4.425 4.350 0.001 0.000 0.307 486 T C 1.250 175.857 174.700 -0.155 0.000 1.065 486 T CA -0.537 61.341 62.100 -0.370 0.000 1.105 486 T CB 0.877 69.490 68.868 -0.424 0.000 0.979 486 T HN 0.503 nan 8.240 nan 0.000 0.544 487 M N 0.672 120.190 119.600 -0.136 0.000 2.106 487 M HA -0.129 4.352 4.480 0.001 0.000 0.259 487 M C 2.261 178.528 176.300 -0.055 0.000 1.068 487 M CA 1.951 57.215 55.300 -0.059 0.000 1.100 487 M CB -1.315 31.253 32.600 -0.053 0.000 1.351 487 M HN 1.031 nan 8.290 nan 0.000 0.404 488 E N -0.535 119.616 120.200 -0.081 0.000 2.058 488 E HA -0.181 4.169 4.350 0.001 0.000 0.194 488 E C 1.911 178.477 176.600 -0.056 0.000 0.997 488 E CA 1.837 58.200 56.400 -0.063 0.000 0.801 488 E CB 0.076 29.732 29.700 -0.073 0.000 0.746 488 E HN 0.283 nan 8.360 nan 0.000 0.450 489 V N 0.240 120.110 119.914 -0.073 0.000 2.343 489 V HA -0.236 3.884 4.120 0.001 0.000 0.247 489 V C 2.392 178.449 176.094 -0.062 0.000 1.051 489 V CA 1.469 63.728 62.300 -0.068 0.000 1.036 489 V CB -0.225 31.549 31.823 -0.083 0.000 0.654 489 V HN 0.231 nan 8.190 nan 0.000 0.451 490 V N -1.046 118.837 119.914 -0.051 0.000 2.343 490 V HA -0.306 3.814 4.120 0.001 0.000 0.247 490 V C 2.518 178.611 176.094 -0.002 0.000 1.051 490 V CA 2.316 64.604 62.300 -0.021 0.000 1.036 490 V CB -0.745 31.112 31.823 0.057 0.000 0.654 490 V HN 0.646 nan 8.190 nan 0.000 0.451 491 C N 0.086 119.384 119.300 -0.003 0.000 2.429 491 C HA -0.049 4.411 4.460 0.001 0.000 0.277 491 C C 3.088 178.073 174.990 -0.008 0.000 1.262 491 C CA 0.684 59.704 59.018 0.003 0.000 1.733 491 C CB -1.318 26.424 27.740 0.002 0.000 2.010 491 C HN 0.637 nan 8.230 nan 0.000 0.483 492 A N 0.588 123.397 122.820 -0.019 0.000 1.902 492 A HA -0.181 4.139 4.320 0.001 0.000 0.217 492 A C 2.240 179.812 177.584 -0.021 0.000 1.181 492 A CA 1.389 53.413 52.037 -0.021 0.000 0.623 492 A CB -0.491 18.493 19.000 -0.027 0.000 0.818 492 A HN 0.668 nan 8.150 nan 0.000 0.443 493 R N -1.212 119.272 120.500 -0.027 0.000 2.092 493 R HA 0.019 4.359 4.340 0.001 0.000 0.231 493 R C 2.252 178.546 176.300 -0.010 0.000 1.119 493 R CA 1.497 57.580 56.100 -0.028 0.000 0.970 493 R CB -0.334 29.935 30.300 -0.052 0.000 0.864 493 R HN 0.542 nan 8.270 nan 0.000 0.440 494 M N 0.366 119.966 119.600 0.001 0.000 2.099 494 M HA -0.138 4.342 4.480 0.001 0.000 0.262 494 M C 2.460 178.761 176.300 0.001 0.000 1.067 494 M CA 1.541 56.850 55.300 0.014 0.000 1.124 494 M CB -0.267 32.350 32.600 0.029 0.000 1.353 494 M HN 0.094 nan 8.290 nan 0.000 0.410 495 V N -2.128 117.782 119.914 -0.007 0.000 2.490 495 V HA -0.205 3.915 4.120 0.001 0.000 0.250 495 V C 1.182 177.270 176.094 -0.011 0.000 1.061 495 V CA 2.013 64.305 62.300 -0.014 0.000 1.064 495 V CB -0.954 30.860 31.823 -0.016 0.000 0.670 495 V HN 0.301 nan 8.190 nan 0.000 0.461 496 D N 0.360 120.754 120.400 -0.009 0.000 2.347 496 D HA 0.049 4.689 4.640 0.001 0.000 0.215 496 D C 2.132 178.429 176.300 -0.005 0.000 0.976 496 D CA 1.243 55.238 54.000 -0.008 0.000 0.884 496 D CB 0.197 40.990 40.800 -0.011 0.000 0.915 496 D HN 0.528 nan 8.370 nan 0.000 0.526 497 S N -0.492 115.207 115.700 -0.001 0.000 2.535 497 S HA 0.103 4.573 4.470 0.001 0.000 0.214 497 S C 0.742 175.346 174.600 0.007 0.000 0.980 497 S CA -0.244 57.959 58.200 0.005 0.000 0.907 497 S CB 0.239 63.447 63.200 0.013 0.000 0.790 497 S HN 0.479 nan 8.310 nan 0.000 0.510 498 C N -0.672 118.629 119.300 0.002 0.000 3.340 498 C HA 0.540 5.000 4.460 0.001 0.000 0.333 498 C C -0.092 174.896 174.990 -0.004 0.000 1.464 498 C CA -0.944 58.075 59.018 0.001 0.000 1.337 498 C CB 0.930 28.672 27.740 0.003 0.000 1.740 498 C HN 0.185 nan 8.230 nan 0.000 0.450 499 Q N 0.885 120.682 119.800 -0.005 0.000 2.244 499 Q HA 0.167 4.508 4.340 0.001 0.000 0.239 499 Q C 0.678 176.671 176.000 -0.012 0.000 0.890 499 Q CA 0.101 55.900 55.803 -0.007 0.000 0.964 499 Q CB 0.184 28.920 28.738 -0.003 0.000 1.076 499 Q HN 0.809 nan 8.270 nan 0.000 0.447 500 T N -1.090 113.452 114.554 -0.019 0.000 2.900 500 T HA 0.193 4.543 4.350 0.001 0.000 0.307 500 T C 1.001 175.683 174.700 -0.029 0.000 1.065 500 T CA 0.146 62.227 62.100 -0.032 0.000 1.105 500 T CB 1.031 69.867 68.868 -0.053 0.000 0.979 500 T HN 0.358 nan 8.240 nan 0.000 0.544 501 A N 4.597 127.398 122.820 -0.032 0.000 2.259 501 A HA 0.355 4.675 4.320 0.001 0.000 0.208 501 A C 0.750 178.320 177.584 -0.024 0.000 1.201 501 A CA 0.014 52.039 52.037 -0.020 0.000 0.824 501 A CB -0.401 18.593 19.000 -0.011 0.000 0.838 501 A HN 0.741 nan 8.150 nan 0.000 0.485 502 L N 1.282 122.478 121.223 -0.045 0.000 2.334 502 L HA 0.308 4.648 4.340 0.001 0.000 0.277 502 L C 0.905 177.761 176.870 -0.024 0.000 1.075 502 L CA -0.602 54.210 54.840 -0.046 0.000 0.804 502 L CB 1.599 43.587 42.059 -0.118 0.000 1.174 502 L HN 0.361 nan 8.230 nan 0.000 0.438 503 S N 2.016 117.713 115.700 -0.004 0.000 2.614 503 S HA 0.269 4.740 4.470 0.001 0.000 0.265 503 S C -1.933 172.668 174.600 0.002 0.000 1.303 503 S CA -1.074 57.126 58.200 0.000 0.000 1.000 503 S CB 0.938 64.143 63.200 0.008 0.000 0.935 503 S HN 0.411 nan 8.310 nan 0.000 0.551 504 P HA 0.021 nan 4.420 nan 0.000 0.216 504 P C 1.703 179.013 177.300 0.015 0.000 1.150 504 P CA 1.601 64.703 63.100 0.003 0.000 0.837 504 P CB -0.506 31.192 31.700 -0.003 0.000 0.786 505 G N 0.059 108.869 108.800 0.017 0.000 2.418 505 G HA2 -0.246 3.714 3.960 0.001 0.000 0.217 505 G HA3 -0.246 3.714 3.960 0.001 0.000 0.217 505 G C 1.441 176.372 174.900 0.051 0.000 1.158 505 G CA 0.627 45.742 45.100 0.025 0.000 0.771 505 G HN 0.286 nan 8.290 nan 0.000 0.545 506 E N -0.658 119.580 120.200 0.063 0.000 2.106 506 E HA -0.066 4.284 4.350 0.001 0.000 0.192 506 E C 2.310 179.032 176.600 0.204 0.000 0.984 506 E CA 0.871 57.347 56.400 0.126 0.000 0.806 506 E CB -0.150 29.613 29.700 0.106 0.000 0.750 506 E HN 0.373 nan 8.360 nan 0.000 0.458 507 M N 1.333 120.985 119.600 0.087 0.000 2.117 507 M HA -0.198 4.282 4.480 0.001 0.000 0.262 507 M C 2.001 178.373 176.300 0.120 0.000 1.065 507 M CA 1.695 57.034 55.300 0.066 0.000 1.114 507 M CB -0.106 32.499 32.600 0.009 0.000 1.361 507 M HN 0.012 nan 8.290 nan 0.000 0.408 508 E N -0.241 120.008 120.200 0.082 0.000 2.085 508 E HA -0.270 4.080 4.350 0.001 0.000 0.194 508 E C 1.877 178.523 176.600 0.076 0.000 0.994 508 E CA 1.640 58.077 56.400 0.062 0.000 0.801 508 E CB -0.071 29.648 29.700 0.032 0.000 0.743 508 E HN 0.571 nan 8.360 nan 0.000 0.453 509 K N -0.731 119.725 120.400 0.093 0.000 2.063 509 K HA -0.190 4.130 4.320 0.001 0.000 0.208 509 K C 2.122 178.731 176.600 0.015 0.000 1.048 509 K CA 1.778 58.089 56.287 0.041 0.000 0.928 509 K CB -0.241 32.269 32.500 0.017 0.000 0.713 509 K HN 0.299 nan 8.250 nan 0.000 0.442 510 H N 0.052 119.137 119.070 0.025 0.000 2.389 510 H HA -0.053 4.503 4.556 0.001 0.000 0.299 510 H C 1.744 177.097 175.328 0.042 0.000 1.081 510 H CA 0.957 57.027 56.048 0.036 0.000 1.345 510 H CB -0.021 29.765 29.762 0.040 0.000 1.393 510 H HN -0.030 nan 8.280 nan 0.000 0.520 511 L N -0.378 120.939 121.223 0.157 0.000 2.083 511 L HA -0.131 4.210 4.340 0.001 0.000 0.209 511 L C 2.317 179.220 176.870 0.055 0.000 1.083 511 L CA 0.940 55.835 54.840 0.092 0.000 0.752 511 L CB -0.558 41.539 42.059 0.063 0.000 0.899 511 L HN 0.146 nan 8.230 nan 0.000 0.433 512 V N -0.706 119.233 119.914 0.042 0.000 2.358 512 V HA -0.274 3.846 4.120 0.001 0.000 0.246 512 V C 2.426 178.533 176.094 0.022 0.000 1.047 512 V CA 1.393 63.705 62.300 0.021 0.000 1.035 512 V CB -0.390 31.439 31.823 0.010 0.000 0.658 512 V HN 0.343 nan 8.190 nan 0.000 0.452 513 L N -0.980 120.253 121.223 0.016 0.000 2.042 513 L HA -0.212 4.128 4.340 0.001 0.000 0.210 513 L C 2.482 179.388 176.870 0.060 0.000 1.076 513 L CA 1.228 56.077 54.840 0.016 0.000 0.749 513 L CB -0.611 41.435 42.059 -0.021 0.000 0.893 513 L HN 0.329 nan 8.230 nan 0.000 0.432 514 L N 0.142 121.419 121.223 0.091 0.000 2.083 514 L HA -0.136 4.205 4.340 0.001 0.000 0.209 514 L C 2.688 179.634 176.870 0.127 0.000 1.083 514 L CA 2.017 56.942 54.840 0.143 0.000 0.752 514 L CB -0.975 41.186 42.059 0.170 0.000 0.899 514 L HN 0.159 nan 8.230 nan 0.000 0.433 515 A N -1.260 121.599 122.820 0.064 0.000 1.969 515 A HA -0.198 4.122 4.320 0.001 0.000 0.218 515 A C 2.184 179.799 177.584 0.050 0.000 1.169 515 A CA 1.625 53.684 52.037 0.036 0.000 0.635 515 A CB -0.416 18.586 19.000 0.002 0.000 0.810 515 A HN 0.548 nan 8.150 nan 0.000 0.445 516 E N -0.872 119.355 120.200 0.046 0.000 2.112 516 E HA -0.058 4.293 4.350 0.001 0.000 0.190 516 E C 1.663 178.288 176.600 0.042 0.000 0.979 516 E CA 0.762 57.181 56.400 0.032 0.000 0.814 516 E CB -0.103 29.606 29.700 0.016 0.000 0.762 516 E HN 0.459 nan 8.360 nan 0.000 0.460 517 L N -0.206 121.067 121.223 0.083 0.000 2.179 517 L HA -0.002 4.338 4.340 0.001 0.000 0.208 517 L C 0.917 177.910 176.870 0.205 0.000 1.096 517 L CA 1.195 56.110 54.840 0.125 0.000 0.779 517 L CB 0.264 42.431 42.059 0.180 0.000 0.922 517 L HN 0.041 nan 8.230 nan 0.000 0.443 518 L N 0.762 122.113 121.223 0.213 0.000 2.732 518 L HA 0.252 4.592 4.340 0.001 0.000 0.246 518 L C -1.532 175.467 176.870 0.215 0.000 1.407 518 L CA -0.734 54.264 54.840 0.264 0.000 0.861 518 L CB 0.753 43.035 42.059 0.370 0.000 1.161 518 L HN -0.045 nan 8.230 nan 0.000 0.510 519 P HA -0.128 nan 4.420 nan 0.000 0.222 519 P C 0.454 177.807 177.300 0.088 0.000 1.147 519 P CA 1.053 64.203 63.100 0.084 0.000 0.790 519 P CB 0.469 32.201 31.700 0.053 0.000 0.780 520 D N -1.924 118.551 120.400 0.125 0.000 2.317 520 D HA -0.087 4.553 4.640 0.001 0.000 0.211 520 D C 1.563 177.972 176.300 0.181 0.000 0.966 520 D CA 0.589 54.660 54.000 0.118 0.000 0.876 520 D CB -0.427 40.436 40.800 0.106 0.000 0.927 520 D HN 0.262 nan 8.370 nan 0.000 0.519 521 W N 0.425 121.721 121.300 -0.007 0.000 2.678 521 W HA 0.231 4.890 4.660 -0.002 0.000 0.282 521 W C -0.204 176.282 176.519 -0.054 0.000 1.137 521 W CA 0.038 57.365 57.345 -0.030 0.000 1.515 521 W CB -0.013 29.434 29.460 -0.022 0.000 1.101 521 W HN -0.204 nan 8.180 nan 0.000 0.564 522 L N 2.103 123.240 121.223 -0.144 0.000 2.280 522 L HA 0.464 4.804 4.340 0.001 0.000 0.287 522 L C -0.373 176.395 176.870 -0.170 0.000 1.023 522 L CA -0.376 54.231 54.840 -0.388 0.000 0.819 522 L CB 1.294 43.117 42.059 -0.394 0.000 1.212 522 L HN -0.174 nan 8.230 nan 0.000 0.420 523 S N 4.873 120.471 115.700 -0.171 0.000 2.501 523 S HA 0.808 5.278 4.470 0.001 0.000 0.301 523 S C -0.826 173.756 174.600 -0.030 0.000 1.096 523 S CA -0.587 57.571 58.200 -0.070 0.000 1.063 523 S CB 0.850 64.015 63.200 -0.059 0.000 1.042 523 S HN 0.552 nan 8.310 nan 0.000 0.494 524 L N 3.855 125.093 121.223 0.024 0.000 2.362 524 L HA 0.550 4.890 4.340 0.001 0.000 0.275 524 L C -0.910 176.054 176.870 0.156 0.000 0.998 524 L CA -0.819 54.064 54.840 0.071 0.000 0.820 524 L CB 1.732 43.815 42.059 0.040 0.000 1.270 524 L HN 0.696 nan 8.230 nan 0.000 0.415 525 H N 3.043 122.155 119.070 0.071 0.000 2.823 525 H HA 0.406 4.964 4.556 0.002 0.000 0.332 525 H C -0.902 174.498 175.328 0.120 0.000 0.980 525 H CA -0.688 55.409 56.048 0.081 0.000 1.286 525 H CB 1.155 30.962 29.762 0.075 0.000 1.541 525 H HN 0.424 nan 8.280 nan 0.000 0.521 526 R N 5.145 125.526 120.500 -0.199 0.000 2.347 526 R HA 0.345 4.685 4.340 0.001 0.000 0.304 526 R C -0.348 175.734 176.300 -0.365 0.000 1.072 526 R CA -0.038 55.944 56.100 -0.197 0.000 0.980 526 R CB 0.525 30.762 30.300 -0.106 0.000 0.986 526 R HN 0.544 nan 8.270 nan 0.000 0.448 527 I N 4.304 124.794 120.570 -0.134 0.000 2.439 527 I HA 0.261 4.431 4.170 0.001 0.000 0.283 527 I C 0.567 176.686 176.117 0.004 0.000 1.023 527 I CA -0.675 60.585 61.300 -0.067 0.000 1.100 527 I CB 1.413 39.449 38.000 0.061 0.000 1.238 527 I HN 0.722 nan 8.210 nan 0.000 0.445 528 R N 2.190 122.679 120.500 -0.017 0.000 3.853 528 R HA -0.261 4.079 4.340 0.001 0.000 0.440 528 R C 1.169 177.458 176.300 -0.019 0.000 0.241 528 R CA 2.090 58.185 56.100 -0.008 0.000 1.395 528 R CB -1.367 28.939 30.300 0.011 0.000 0.984 528 R HN 0.787 nan 8.270 nan 0.000 0.570 529 T N -0.453 114.090 114.554 -0.017 0.000 3.144 529 T HA 0.145 4.495 4.350 0.001 0.000 0.249 529 T C -0.024 174.643 174.700 -0.055 0.000 1.089 529 T CA 0.022 62.103 62.100 -0.031 0.000 0.989 529 T CB 0.011 68.864 68.868 -0.026 0.000 0.992 529 T HN 0.256 nan 8.240 nan 0.000 0.540 530 D N 1.795 122.156 120.400 -0.066 0.000 2.229 530 D HA 0.418 5.058 4.640 0.001 0.000 0.249 530 D C -0.558 175.649 176.300 -0.154 0.000 1.027 530 D CA -0.164 53.741 54.000 -0.159 0.000 0.923 530 D CB 1.874 42.518 40.800 -0.260 0.000 1.174 530 D HN 0.076 nan 8.370 nan 0.000 0.443 531 T N 1.616 116.045 114.554 -0.208 0.000 2.791 531 T HA 0.283 4.634 4.350 0.001 0.000 0.288 531 T C -0.552 174.042 174.700 -0.178 0.000 0.999 531 T CA -0.448 61.581 62.100 -0.119 0.000 0.952 531 T CB 0.212 69.043 68.868 -0.062 0.000 0.938 531 T HN 0.103 nan 8.240 nan 0.000 0.444 532 Y N 1.845 122.157 120.300 0.021 0.000 2.313 532 Y HA 0.449 4.999 4.550 -0.000 0.000 0.332 532 Y C 0.369 176.311 175.900 0.069 0.000 1.071 532 Y CA -0.677 57.459 58.100 0.059 0.000 1.169 532 Y CB 0.958 39.469 38.460 0.085 0.000 1.192 532 Y HN 0.301 nan 8.280 nan 0.000 0.487 533 V N 4.792 124.836 119.914 0.216 0.000 2.407 533 V HA 0.370 4.490 4.120 0.001 0.000 0.278 533 V C -0.336 175.847 176.094 0.148 0.000 1.037 533 V CA -0.946 61.439 62.300 0.143 0.000 0.900 533 V CB 1.300 33.218 31.823 0.158 0.000 0.983 533 V HN 0.628 nan 8.190 nan 0.000 0.459 534 K N 4.757 125.114 120.400 -0.073 0.000 2.427 534 K HA 0.681 5.001 4.320 0.001 0.000 0.252 534 K C -1.536 174.798 176.600 -0.443 0.000 0.931 534 K CA -0.631 55.554 56.287 -0.171 0.000 0.793 534 K CB 1.714 34.185 32.500 -0.048 0.000 1.211 534 K HN 0.593 nan 8.250 nan 0.000 0.426 535 L N 2.607 123.458 121.223 -0.619 0.000 2.309 535 L HA 0.303 4.644 4.340 0.001 0.000 0.282 535 L C -0.266 176.448 176.870 -0.259 0.000 1.036 535 L CA -0.907 53.538 54.840 -0.657 0.000 0.806 535 L CB 1.552 43.124 42.059 -0.812 0.000 1.220 535 L HN 0.701 nan 8.230 nan 0.000 0.429 536 D N 3.197 123.527 120.400 -0.116 0.000 2.374 536 D HA 0.024 4.664 4.640 0.001 0.000 0.240 536 D C 0.627 177.019 176.300 0.154 0.000 1.229 536 D CA 0.083 54.114 54.000 0.051 0.000 0.895 536 D CB 0.897 41.757 40.800 0.101 0.000 1.046 536 D HN 0.412 nan 8.370 nan 0.000 0.498 537 K N 2.110 122.566 120.400 0.093 0.000 2.555 537 K HA 0.023 4.343 4.320 0.001 0.000 0.193 537 K C 1.261 177.915 176.600 0.090 0.000 1.032 537 K CA 0.098 56.455 56.287 0.117 0.000 1.004 537 K CB 0.324 32.877 32.500 0.089 0.000 0.804 537 K HN 0.346 nan 8.250 nan 0.000 0.496 538 A N 1.227 124.093 122.820 0.077 0.000 2.259 538 A HA 0.051 4.371 4.320 0.001 0.000 0.208 538 A C 0.625 178.233 177.584 0.041 0.000 1.201 538 A CA -0.021 52.046 52.037 0.049 0.000 0.824 538 A CB -0.230 18.793 19.000 0.038 0.000 0.838 538 A HN 0.082 nan 8.150 nan 0.000 0.485 539 V N -2.490 117.457 119.914 0.055 0.000 2.604 539 V HA 0.565 4.686 4.120 0.001 0.000 0.305 539 V C -0.954 175.099 176.094 -0.069 0.000 1.043 539 V CA -1.275 61.019 62.300 -0.009 0.000 0.888 539 V CB 1.745 33.559 31.823 -0.014 0.000 0.995 539 V HN 0.138 nan 8.190 nan 0.000 0.429 540 D N 2.325 122.665 120.400 -0.100 0.000 2.302 540 D HA 0.232 4.872 4.640 0.001 0.000 0.248 540 D C 0.667 176.839 176.300 -0.213 0.000 1.094 540 D CA -0.360 53.572 54.000 -0.115 0.000 0.897 540 D CB 1.822 42.572 40.800 -0.083 0.000 1.200 540 D HN 0.631 nan 8.370 nan 0.000 0.429 541 L N 3.823 124.924 121.223 -0.203 0.000 2.353 541 L HA 0.012 4.352 4.340 0.001 0.000 0.220 541 L C 1.832 178.573 176.870 -0.215 0.000 1.133 541 L CA 1.709 56.383 54.840 -0.277 0.000 0.798 541 L CB -0.594 41.362 42.059 -0.171 0.000 0.922 541 L HN 0.554 nan 8.230 nan 0.000 0.445 542 A N -0.896 121.834 122.820 -0.151 0.000 1.874 542 A HA 0.071 4.391 4.320 0.001 0.000 0.214 542 A C 2.328 179.832 177.584 -0.134 0.000 1.189 542 A CA 1.111 53.077 52.037 -0.118 0.000 0.615 542 A CB -1.337 17.613 19.000 -0.083 0.000 0.830 542 A HN 0.437 nan 8.150 nan 0.000 0.443 543 G N -0.121 108.594 108.800 -0.142 0.000 2.418 543 G HA2 -0.089 3.872 3.960 0.001 0.000 0.217 543 G HA3 -0.089 3.872 3.960 0.001 0.000 0.217 543 G C 1.361 176.152 174.900 -0.180 0.000 1.158 543 G CA 1.187 46.203 45.100 -0.140 0.000 0.771 543 G HN 0.317 nan 8.290 nan 0.000 0.545 544 L N 0.992 122.059 121.223 -0.261 0.000 2.042 544 L HA -0.044 4.297 4.340 0.001 0.000 0.210 544 L C 3.115 179.832 176.870 -0.256 0.000 1.076 544 L CA 1.932 56.575 54.840 -0.330 0.000 0.749 544 L CB -1.223 40.446 42.059 -0.650 0.000 0.893 544 L HN 0.145 nan 8.230 nan 0.000 0.432 545 T N -0.652 113.766 114.554 -0.227 0.000 2.821 545 T HA -0.138 4.212 4.350 0.001 0.000 0.267 545 T C 1.955 176.583 174.700 -0.120 0.000 1.046 545 T CA 1.229 63.236 62.100 -0.155 0.000 1.139 545 T CB -0.251 68.541 68.868 -0.125 0.000 0.871 545 T HN 0.420 nan 8.240 nan 0.000 0.454 546 A N 1.672 124.418 122.820 -0.124 0.000 1.898 546 A HA -0.056 4.265 4.320 0.001 0.000 0.216 546 A C 2.375 179.882 177.584 -0.128 0.000 1.181 546 A CA 1.125 53.100 52.037 -0.104 0.000 0.620 546 A CB -0.412 18.529 19.000 -0.099 0.000 0.819 546 A HN 0.362 nan 8.150 nan 0.000 0.442 547 R N -1.126 119.259 120.500 -0.191 0.000 2.081 547 R HA -0.123 4.218 4.340 0.001 0.000 0.235 547 R C 2.132 178.141 176.300 -0.484 0.000 1.131 547 R CA 1.448 57.345 56.100 -0.338 0.000 0.960 547 R CB -0.633 29.492 30.300 -0.292 0.000 0.856 547 R HN 0.493 nan 8.270 nan 0.000 0.436 548 L N 0.950 122.026 121.223 -0.245 0.000 2.012 548 L HA -0.158 4.183 4.340 0.001 0.000 0.210 548 L C 2.286 179.131 176.870 -0.040 0.000 1.073 548 L CA 2.123 56.903 54.840 -0.100 0.000 0.748 548 L CB -0.757 41.286 42.059 -0.028 0.000 0.891 548 L HN 0.137 nan 8.230 nan 0.000 0.431 549 A N -1.309 121.488 122.820 -0.039 0.000 1.908 549 A HA -0.332 3.989 4.320 0.001 0.000 0.218 549 A C 2.295 179.910 177.584 0.050 0.000 1.181 549 A CA 1.969 54.011 52.037 0.008 0.000 0.627 549 A CB -1.154 17.839 19.000 -0.011 0.000 0.818 549 A HN 0.791 nan 8.150 nan 0.000 0.445 550 H N -1.087 117.940 119.070 -0.071 0.000 2.321 550 H HA -0.171 4.385 4.556 -0.000 0.000 0.300 550 H C 2.069 177.474 175.328 0.129 0.000 1.087 550 H CA 2.215 58.264 56.048 0.001 0.000 1.319 550 H CB -0.237 29.483 29.762 -0.070 0.000 1.379 550 H HN 0.564 nan 8.280 nan 0.000 0.501 551 H N -0.434 118.655 119.070 0.033 0.000 2.319 551 H HA -0.118 4.439 4.556 0.001 0.000 0.299 551 H C 2.674 177.967 175.328 -0.058 0.000 1.092 551 H CA 1.587 57.618 56.048 -0.028 0.000 1.302 551 H CB -0.761 29.038 29.762 0.063 0.000 1.373 551 H HN 0.282 nan 8.280 nan 0.000 0.497 552 V N 0.667 120.658 119.914 0.128 0.000 2.295 552 V HA -0.284 3.836 4.120 0.001 0.000 0.246 552 V C 2.418 178.534 176.094 0.037 0.000 1.049 552 V CA 2.308 64.652 62.300 0.073 0.000 1.024 552 V CB -0.694 31.174 31.823 0.075 0.000 0.648 552 V HN 0.479 nan 8.190 nan 0.000 0.447 553 H N 0.764 119.805 119.070 -0.048 0.000 2.352 553 H HA -0.130 4.426 4.556 0.000 0.000 0.299 553 H C 2.104 177.375 175.328 -0.096 0.000 1.097 553 H CA 1.934 57.943 56.048 -0.065 0.000 1.311 553 H CB -0.258 29.465 29.762 -0.064 0.000 1.377 553 H HN 0.361 nan 8.280 nan 0.000 0.504 554 A N 0.662 123.374 122.820 -0.180 0.000 2.070 554 A HA -0.157 4.163 4.320 0.001 0.000 0.220 554 A C 2.139 179.621 177.584 -0.170 0.000 1.159 554 A CA 1.596 53.499 52.037 -0.223 0.000 0.656 554 A CB -0.375 18.468 19.000 -0.262 0.000 0.800 554 A HN 0.698 nan 8.150 nan 0.000 0.453 555 E N -1.069 119.055 120.200 -0.126 0.000 2.268 555 E HA 0.057 4.407 4.350 0.001 0.000 0.195 555 E C 1.179 177.711 176.600 -0.112 0.000 0.995 555 E CA 0.312 56.657 56.400 -0.092 0.000 0.836 555 E CB -0.305 29.362 29.700 -0.055 0.000 0.763 555 E HN 0.755 nan 8.360 nan 0.000 0.491 556 G N 1.762 110.458 108.800 -0.174 0.000 2.314 556 G HA2 -0.275 3.685 3.960 0.001 0.000 0.292 556 G HA3 -0.275 3.685 3.960 0.001 0.000 0.292 556 G C 0.077 174.917 174.900 -0.099 0.000 1.059 556 G CA 0.790 45.786 45.100 -0.173 0.000 0.982 556 G HN 0.274 nan 8.290 nan 0.000 0.505 557 L N 0.000 121.177 121.223 -0.077 0.000 2.949 557 L HA 0.000 4.340 4.340 0.001 0.000 0.249 557 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 557 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 557 L HN 0.000 nan 8.230 nan 0.000 0.502