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 1m18_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 0.000 177.300 177.300 -0.000 0.000 1.155 438 P CA 0.000 63.103 63.100 0.005 0.000 0.800 438 P CB 0.000 31.705 31.700 0.008 0.000 0.726 439 H N 1.004 120.023 119.070 -0.085 0.000 2.492 439 H HA 0.650 5.207 4.556 0.001 0.000 0.345 439 H C -0.707 174.521 175.328 -0.167 0.000 1.136 439 H CA -0.184 55.778 56.048 -0.144 0.000 1.202 439 H CB 1.644 31.296 29.762 -0.184 0.000 1.524 439 H HN 0.268 nan 8.280 nan 0.000 0.506 440 R N 4.210 124.353 120.500 -0.595 0.000 2.512 440 R HA 0.138 4.478 4.340 0.001 0.000 0.291 440 R C -1.262 174.838 176.300 -0.332 0.000 1.097 440 R CA -0.716 55.219 56.100 -0.275 0.000 0.940 440 R CB 1.339 31.552 30.300 -0.144 0.000 1.198 440 R HN 0.462 nan 8.270 nan 0.000 0.429 441 Y N 2.067 122.393 120.300 0.044 0.000 2.397 441 Y HA 0.180 4.730 4.550 0.001 0.000 0.335 441 Y C 1.295 177.196 175.900 0.002 0.000 1.213 441 Y CA 0.115 58.245 58.100 0.050 0.000 1.391 441 Y CB 0.593 39.111 38.460 0.096 0.000 1.293 441 Y HN 0.202 nan 8.280 nan 0.000 0.557 442 R N 3.148 123.749 120.500 0.168 0.000 2.679 442 R HA 0.193 4.533 4.340 0.001 0.000 0.269 442 R C -2.420 173.927 176.300 0.078 0.000 1.076 442 R CA -1.727 54.422 56.100 0.082 0.000 1.160 442 R CB -0.273 30.059 30.300 0.053 0.000 1.054 442 R HN 0.372 nan 8.270 nan 0.000 0.507 443 P HA -0.042 nan 4.420 nan 0.000 0.263 443 P C 0.554 177.870 177.300 0.027 0.000 1.195 443 P CA 1.069 64.190 63.100 0.034 0.000 0.762 443 P CB 0.565 32.278 31.700 0.021 0.000 0.799 444 G N 2.389 111.200 108.800 0.019 0.000 2.349 444 G HA2 -0.294 3.667 3.960 0.001 0.000 0.213 444 G HA3 -0.294 3.667 3.960 0.001 0.000 0.213 444 G C 1.343 176.240 174.900 -0.004 0.000 1.044 444 G CA 0.432 45.536 45.100 0.006 0.000 0.633 444 G HN 0.432 nan 8.290 nan 0.000 0.506 445 T N 1.301 115.859 114.554 0.006 0.000 2.684 445 T HA -0.060 4.290 4.350 0.001 0.000 0.267 445 T C 2.455 177.096 174.700 -0.099 0.000 1.036 445 T CA 2.168 64.250 62.100 -0.030 0.000 1.148 445 T CB -0.296 68.582 68.868 0.016 0.000 0.863 445 T HN 0.404 nan 8.240 nan 0.000 0.436 446 V N 1.565 121.428 119.914 -0.085 0.000 2.548 446 V HA -0.060 4.061 4.120 0.001 0.000 0.249 446 V C 2.855 178.910 176.094 -0.065 0.000 1.055 446 V CA 1.267 63.499 62.300 -0.113 0.000 1.065 446 V CB -1.251 30.538 31.823 -0.057 0.000 0.681 446 V HN 0.508 nan 8.190 nan 0.000 0.462 447 A N 0.404 123.204 122.820 -0.034 0.000 1.865 447 A HA -0.170 4.150 4.320 0.001 0.000 0.217 447 A C 2.155 179.722 177.584 -0.029 0.000 1.191 447 A CA 1.724 53.748 52.037 -0.021 0.000 0.623 447 A CB -0.614 18.376 19.000 -0.016 0.000 0.826 447 A HN 0.367 nan 8.150 nan 0.000 0.444 448 L N -0.341 120.859 121.223 -0.038 0.000 2.013 448 L HA -0.181 4.159 4.340 0.001 0.000 0.212 448 L C 2.556 179.391 176.870 -0.058 0.000 1.073 448 L CA 2.335 57.150 54.840 -0.041 0.000 0.753 448 L CB -1.453 40.581 42.059 -0.041 0.000 0.890 448 L HN 0.560 nan 8.230 nan 0.000 0.432 449 R N 0.050 120.496 120.500 -0.089 0.000 2.083 449 R HA -0.197 4.144 4.340 0.001 0.000 0.237 449 R C 2.173 178.402 176.300 -0.118 0.000 1.137 449 R CA 1.738 57.768 56.100 -0.117 0.000 0.951 449 R CB -0.054 30.147 30.300 -0.166 0.000 0.851 449 R HN 0.453 nan 8.270 nan 0.000 0.434 450 E N 0.011 120.160 120.200 -0.085 0.000 2.110 450 E HA -0.194 4.157 4.350 0.001 0.000 0.193 450 E C 2.053 178.650 176.600 -0.005 0.000 0.988 450 E CA 1.489 57.850 56.400 -0.066 0.000 0.804 450 E CB -0.120 29.629 29.700 0.081 0.000 0.745 450 E HN 0.439 nan 8.360 nan 0.000 0.458 451 I N 0.947 121.527 120.570 0.016 0.000 2.179 451 I HA -0.293 3.878 4.170 0.001 0.000 0.242 451 I C 2.483 178.600 176.117 -0.001 0.000 1.088 451 I CA 1.208 62.529 61.300 0.035 0.000 1.357 451 I CB -0.276 37.729 38.000 0.008 0.000 1.051 451 I HN 0.045 nan 8.210 nan 0.000 0.409 452 R N 0.289 120.763 120.500 -0.044 0.000 2.081 452 R HA -0.194 4.146 4.340 0.001 0.000 0.235 452 R C 2.435 178.679 176.300 -0.092 0.000 1.131 452 R CA 1.404 57.469 56.100 -0.057 0.000 0.960 452 R CB -0.464 29.797 30.300 -0.066 0.000 0.856 452 R HN 0.386 nan 8.270 nan 0.000 0.436 453 R N 0.257 120.652 120.500 -0.175 0.000 2.066 453 R HA -0.146 4.194 4.340 0.001 0.000 0.232 453 R C 1.606 177.736 176.300 -0.282 0.000 1.131 453 R CA 1.507 57.435 56.100 -0.288 0.000 0.955 453 R CB -0.203 29.808 30.300 -0.482 0.000 0.851 453 R HN 0.189 nan 8.270 nan 0.000 0.432 454 Y N 0.852 121.134 120.300 -0.030 0.000 2.439 454 Y HA 0.018 4.568 4.550 0.000 0.000 0.292 454 Y C 2.024 177.912 175.900 -0.020 0.000 1.130 454 Y CA 0.778 58.862 58.100 -0.026 0.000 1.254 454 Y CB -0.029 38.413 38.460 -0.030 0.000 1.000 454 Y HN 0.196 nan 8.280 nan 0.000 0.554 455 Q N -0.264 119.587 119.800 0.084 0.000 2.432 455 Q HA -0.083 4.257 4.340 0.001 0.000 0.205 455 Q C 1.823 177.839 176.000 0.027 0.000 0.945 455 Q CA 0.558 56.392 55.803 0.053 0.000 0.924 455 Q CB 0.158 28.915 28.738 0.030 0.000 1.016 455 Q HN 0.385 nan 8.270 nan 0.000 0.503 456 K N 0.363 120.768 120.400 0.007 0.000 2.352 456 K HA 0.025 4.346 4.320 0.001 0.000 0.194 456 K C 0.585 177.186 176.600 0.002 0.000 1.038 456 K CA 0.244 56.527 56.287 -0.007 0.000 1.023 456 K CB 0.592 33.071 32.500 -0.035 0.000 0.840 456 K HN 0.093 nan 8.250 nan 0.000 0.519 457 S N -1.318 114.396 115.700 0.023 0.000 2.768 457 S HA 0.251 4.721 4.470 0.001 0.000 0.300 457 S C 0.668 175.298 174.600 0.049 0.000 1.122 457 S CA -0.140 58.080 58.200 0.034 0.000 0.995 457 S CB 1.479 64.706 63.200 0.045 0.000 1.195 457 S HN 0.152 nan 8.310 nan 0.000 0.547 458 T N -3.146 111.433 114.554 0.042 0.000 3.130 458 T HA 0.268 4.618 4.350 0.001 0.000 0.288 458 T C -0.309 174.405 174.700 0.024 0.000 0.936 458 T CA -0.227 61.891 62.100 0.031 0.000 0.897 458 T CB -0.500 68.379 68.868 0.018 0.000 1.178 458 T HN 0.687 nan 8.240 nan 0.000 0.543 459 E N 2.299 122.520 120.200 0.034 0.000 2.418 459 E HA 0.464 4.815 4.350 0.001 0.000 0.261 459 E C -0.143 176.458 176.600 0.002 0.000 1.070 459 E CA -0.601 55.811 56.400 0.019 0.000 0.931 459 E CB 0.187 29.905 29.700 0.031 0.000 0.954 459 E HN 0.401 nan 8.360 nan 0.000 0.439 460 L N 1.709 122.915 121.223 -0.029 0.000 2.461 460 L HA 0.037 4.378 4.340 0.001 0.000 0.272 460 L C 0.859 177.690 176.870 -0.065 0.000 1.197 460 L CA -0.072 54.728 54.840 -0.065 0.000 0.836 460 L CB 0.140 42.135 42.059 -0.106 0.000 1.105 460 L HN 0.576 nan 8.230 nan 0.000 0.477 461 L N 3.209 124.376 121.223 -0.092 0.000 2.664 461 L HA 0.314 4.654 4.340 0.001 0.000 0.233 461 L C 0.305 177.122 176.870 -0.088 0.000 1.113 461 L CA 0.067 54.837 54.840 -0.116 0.000 0.896 461 L CB 0.149 42.089 42.059 -0.199 0.000 1.163 461 L HN 0.465 nan 8.230 nan 0.000 0.497 462 I N 0.526 121.051 120.570 -0.075 0.000 2.359 462 I HA 0.231 4.401 4.170 0.001 0.000 0.294 462 I C 0.307 176.414 176.117 -0.017 0.000 0.987 462 I CA -0.659 60.624 61.300 -0.028 0.000 1.225 462 I CB 1.385 39.383 38.000 -0.003 0.000 1.366 462 I HN 0.063 nan 8.210 nan 0.000 0.466 463 R N 4.854 125.364 120.500 0.016 0.000 2.640 463 R HA 0.029 4.369 4.340 0.001 0.000 0.270 463 R C 0.921 177.253 176.300 0.053 0.000 1.024 463 R CA 0.008 56.122 56.100 0.024 0.000 1.085 463 R CB 0.609 30.925 30.300 0.027 0.000 0.963 463 R HN 0.547 nan 8.270 nan 0.000 0.426 464 K N 1.507 121.931 120.400 0.039 0.000 2.001 464 K HA -0.183 4.138 4.320 0.001 0.000 0.208 464 K C 1.895 178.555 176.600 0.100 0.000 1.048 464 K CA 1.123 57.451 56.287 0.069 0.000 0.932 464 K CB -0.238 32.282 32.500 0.033 0.000 0.715 464 K HN 0.341 nan 8.250 nan 0.000 0.437 465 L N 1.918 123.175 121.223 0.056 0.000 1.990 465 L HA -0.148 4.192 4.340 0.001 0.000 0.213 465 L C -1.177 175.714 176.870 0.035 0.000 1.072 465 L CA 2.025 56.888 54.840 0.037 0.000 0.755 465 L CB -1.178 40.893 42.059 0.020 0.000 0.889 465 L HN 0.036 nan 8.230 nan 0.000 0.432 466 P HA -0.214 nan 4.420 nan 0.000 0.215 466 P C 1.720 179.041 177.300 0.035 0.000 1.153 466 P CA 1.548 64.668 63.100 0.034 0.000 0.853 466 P CB -0.257 31.473 31.700 0.050 0.000 0.788 467 F N 0.488 120.414 119.950 -0.040 0.000 2.146 467 F HA -0.178 4.349 4.527 0.000 0.000 0.298 467 F C 2.479 178.230 175.800 -0.082 0.000 1.096 467 F CA 1.549 59.520 58.000 -0.048 0.000 1.275 467 F CB -0.685 38.292 39.000 -0.038 0.000 1.008 467 F HN -0.148 nan 8.300 nan 0.000 0.480 468 Q N 0.249 120.053 119.800 0.006 0.000 2.124 468 Q HA -0.205 4.135 4.340 0.001 0.000 0.202 468 Q C 2.328 178.189 176.000 -0.231 0.000 0.977 468 Q CA 1.802 57.528 55.803 -0.130 0.000 0.850 468 Q CB -0.144 28.569 28.738 -0.041 0.000 0.901 468 Q HN 0.382 nan 8.270 nan 0.000 0.429 469 R N -0.234 120.171 120.500 -0.158 0.000 2.096 469 R HA -0.138 4.203 4.340 0.001 0.000 0.235 469 R C 2.329 178.509 176.300 -0.201 0.000 1.127 469 R CA 1.153 57.164 56.100 -0.148 0.000 0.968 469 R CB -0.410 29.837 30.300 -0.090 0.000 0.861 469 R HN 0.278 nan 8.270 nan 0.000 0.440 470 L N 0.815 121.882 121.223 -0.260 0.000 2.017 470 L HA -0.143 4.197 4.340 0.001 0.000 0.208 470 L C 2.116 178.777 176.870 -0.348 0.000 1.073 470 L CA 1.579 56.244 54.840 -0.293 0.000 0.745 470 L CB -0.450 41.397 42.059 -0.355 0.000 0.894 470 L HN -0.108 nan 8.230 nan 0.000 0.432 471 V N 0.026 119.634 119.914 -0.510 0.000 2.295 471 V HA -0.310 3.810 4.120 0.001 0.000 0.246 471 V C 2.732 178.619 176.094 -0.345 0.000 1.049 471 V CA 2.230 64.246 62.300 -0.472 0.000 1.024 471 V CB -0.627 30.817 31.823 -0.631 0.000 0.648 471 V HN 0.465 nan 8.190 nan 0.000 0.447 472 R N -0.266 120.013 120.500 -0.370 0.000 2.081 472 R HA -0.192 4.149 4.340 0.001 0.000 0.235 472 R C 2.399 178.642 176.300 -0.094 0.000 1.131 472 R CA 1.707 57.690 56.100 -0.195 0.000 0.960 472 R CB -0.390 29.815 30.300 -0.159 0.000 0.856 472 R HN 0.665 nan 8.270 nan 0.000 0.436 473 E N 1.297 121.417 120.200 -0.133 0.000 2.038 473 E HA -0.221 4.130 4.350 0.001 0.000 0.195 473 E C 1.966 178.482 176.600 -0.140 0.000 1.000 473 E CA 1.396 57.726 56.400 -0.117 0.000 0.803 473 E CB -0.067 29.562 29.700 -0.119 0.000 0.750 473 E HN 0.292 nan 8.360 nan 0.000 0.448 474 I N 1.058 121.537 120.570 -0.152 0.000 2.226 474 I HA -0.267 3.904 4.170 0.001 0.000 0.245 474 I C 2.654 178.631 176.117 -0.233 0.000 1.100 474 I CA 1.030 62.217 61.300 -0.189 0.000 1.374 474 I CB -0.388 37.552 38.000 -0.100 0.000 1.057 474 I HN 0.208 nan 8.210 nan 0.000 0.413 475 A N 0.229 123.039 122.820 -0.017 0.000 1.933 475 A HA -0.299 4.022 4.320 0.001 0.000 0.218 475 A C 2.241 179.824 177.584 -0.001 0.000 1.175 475 A CA 1.921 54.045 52.037 0.144 0.000 0.628 475 A CB -0.658 18.591 19.000 0.416 0.000 0.814 475 A HN 0.440 nan 8.150 nan 0.000 0.444 476 Q N 0.284 120.056 119.800 -0.045 0.000 2.248 476 Q HA -0.202 4.138 4.340 0.001 0.000 0.208 476 Q C 1.095 177.006 176.000 -0.148 0.000 0.984 476 Q CA 2.004 57.771 55.803 -0.060 0.000 0.875 476 Q CB -0.332 28.373 28.738 -0.056 0.000 0.910 476 Q HN 0.624 nan 8.270 nan 0.000 0.433 477 D N -1.223 118.973 120.400 -0.339 0.000 2.312 477 D HA -0.091 4.550 4.640 0.001 0.000 0.211 477 D C 0.813 176.890 176.300 -0.373 0.000 0.964 477 D CA 0.709 54.461 54.000 -0.414 0.000 0.877 477 D CB 0.086 40.535 40.800 -0.587 0.000 0.924 477 D HN 0.327 nan 8.370 nan 0.000 0.515 478 F N 0.330 120.285 119.950 0.008 0.000 2.437 478 F HA 0.212 4.740 4.527 0.001 0.000 0.288 478 F C 0.884 176.683 175.800 -0.002 0.000 1.085 478 F CA 0.012 58.013 58.000 0.002 0.000 1.430 478 F CB 0.162 39.164 39.000 0.002 0.000 1.120 478 F HN -0.280 nan 8.300 nan 0.000 0.556 479 K N 0.491 120.978 120.400 0.145 0.000 2.588 479 K HA 0.287 4.607 4.320 0.001 0.000 0.250 479 K C -0.534 176.092 176.600 0.043 0.000 0.972 479 K CA -0.406 55.928 56.287 0.079 0.000 0.821 479 K CB 0.822 33.365 32.500 0.071 0.000 1.249 479 K HN 0.098 nan 8.250 nan 0.000 0.442 480 T N 0.525 115.093 114.554 0.023 0.000 2.868 480 T HA 0.296 4.646 4.350 0.001 0.000 0.292 480 T C 0.175 174.885 174.700 0.018 0.000 1.028 480 T CA 0.270 62.378 62.100 0.014 0.000 1.059 480 T CB 0.689 69.559 68.868 0.005 0.000 0.991 480 T HN 0.729 nan 8.240 nan 0.000 0.531 481 D N -0.554 119.859 120.400 0.021 0.000 2.870 481 D HA -0.149 4.492 4.640 0.001 0.000 0.228 481 D C -0.451 175.864 176.300 0.024 0.000 1.147 481 D CA 0.475 54.489 54.000 0.022 0.000 0.757 481 D CB -1.610 39.198 40.800 0.012 0.000 1.091 481 D HN 0.664 nan 8.370 nan 0.000 0.429 482 L N -0.134 121.112 121.223 0.039 0.000 2.418 482 L HA 0.465 4.805 4.340 0.001 0.000 0.265 482 L C 1.407 178.312 176.870 0.058 0.000 1.143 482 L CA -0.293 54.554 54.840 0.011 0.000 0.809 482 L CB 0.915 42.961 42.059 -0.022 0.000 1.124 482 L HN -0.020 nan 8.230 nan 0.000 0.456 483 R N 1.082 121.579 120.500 -0.004 0.000 2.873 483 R HA 0.634 4.975 4.340 0.001 0.000 0.264 483 R C -1.573 174.729 176.300 0.004 0.000 1.026 483 R CA -0.723 55.422 56.100 0.075 0.000 1.002 483 R CB 1.839 32.161 30.300 0.036 0.000 1.174 483 R HN 0.244 nan 8.270 nan 0.000 0.488 484 F N 0.576 120.536 119.950 0.016 0.000 2.547 484 F HA 0.273 4.801 4.527 0.001 0.000 0.316 484 F C 0.207 176.021 175.800 0.024 0.000 1.121 484 F CA -0.683 57.331 58.000 0.022 0.000 0.911 484 F CB 2.200 41.216 39.000 0.027 0.000 1.179 484 F HN 0.229 nan 8.300 nan 0.000 0.443 485 Q N 1.068 120.967 119.800 0.164 0.000 2.392 485 Q HA 0.102 4.442 4.340 0.001 0.000 0.262 485 Q C 1.286 177.379 176.000 0.156 0.000 1.003 485 Q CA 0.375 56.249 55.803 0.118 0.000 0.888 485 Q CB 1.263 30.045 28.738 0.073 0.000 1.260 485 Q HN 0.888 nan 8.270 nan 0.000 0.435 486 S N 0.543 116.308 115.700 0.109 0.000 2.370 486 S HA -0.215 4.256 4.470 0.001 0.000 0.226 486 S C 1.871 176.529 174.600 0.096 0.000 1.033 486 S CA 1.693 59.951 58.200 0.096 0.000 1.011 486 S CB -0.387 62.852 63.200 0.064 0.000 0.852 486 S HN 0.719 nan 8.310 nan 0.000 0.457 487 S N 2.339 118.088 115.700 0.082 0.000 2.419 487 S HA 0.139 4.610 4.470 0.001 0.000 0.233 487 S C 2.052 176.711 174.600 0.100 0.000 1.016 487 S CA 0.808 59.051 58.200 0.073 0.000 0.974 487 S CB -0.935 62.297 63.200 0.053 0.000 0.786 487 S HN 0.861 nan 8.310 nan 0.000 0.492 488 A N 1.606 124.512 122.820 0.142 0.000 1.902 488 A HA 0.067 4.388 4.320 0.001 0.000 0.217 488 A C 2.381 180.107 177.584 0.236 0.000 1.181 488 A CA 1.658 53.814 52.037 0.199 0.000 0.623 488 A CB -1.032 18.131 19.000 0.271 0.000 0.818 488 A HN 0.475 nan 8.150 nan 0.000 0.443 489 V N -0.216 119.827 119.914 0.215 0.000 2.453 489 V HA -0.233 3.888 4.120 0.001 0.000 0.247 489 V C 2.598 178.792 176.094 0.166 0.000 1.048 489 V CA 1.761 64.161 62.300 0.167 0.000 1.049 489 V CB -0.699 31.168 31.823 0.074 0.000 0.672 489 V HN 0.462 nan 8.190 nan 0.000 0.457 490 M N 0.288 119.946 119.600 0.098 0.000 2.132 490 M HA -0.046 4.435 4.480 0.001 0.000 0.263 490 M C 2.429 178.745 176.300 0.027 0.000 1.065 490 M CA 2.011 57.331 55.300 0.034 0.000 1.122 490 M CB -1.645 30.970 32.600 0.025 0.000 1.365 490 M HN 0.379 nan 8.290 nan 0.000 0.411 491 A N 0.232 123.090 122.820 0.064 0.000 1.908 491 A HA -0.139 4.181 4.320 0.001 0.000 0.218 491 A C 2.364 179.991 177.584 0.071 0.000 1.181 491 A CA 1.411 53.483 52.037 0.058 0.000 0.627 491 A CB -0.967 18.076 19.000 0.072 0.000 0.818 491 A HN 0.466 nan 8.150 nan 0.000 0.445 492 L N -1.187 120.117 121.223 0.134 0.000 2.093 492 L HA -0.223 4.118 4.340 0.001 0.000 0.208 492 L C 2.907 179.871 176.870 0.157 0.000 1.085 492 L CA 1.744 56.706 54.840 0.203 0.000 0.755 492 L CB -0.403 41.844 42.059 0.314 0.000 0.904 492 L HN 0.559 nan 8.230 nan 0.000 0.435 493 Q N -0.359 119.404 119.800 -0.062 0.000 2.083 493 Q HA -0.189 4.152 4.340 0.001 0.000 0.198 493 Q C 2.131 177.962 176.000 -0.282 0.000 0.969 493 Q CA 1.116 56.554 55.803 -0.608 0.000 0.838 493 Q CB 0.211 28.394 28.738 -0.925 0.000 0.900 493 Q HN 0.398 nan 8.270 nan 0.000 0.436 494 E N 0.205 120.326 120.200 -0.132 0.000 2.077 494 E HA -0.196 4.154 4.350 0.001 0.000 0.193 494 E C 1.856 178.445 176.600 -0.018 0.000 0.989 494 E CA 1.153 57.513 56.400 -0.066 0.000 0.800 494 E CB -0.211 29.472 29.700 -0.028 0.000 0.746 494 E HN 0.430 nan 8.360 nan 0.000 0.452 495 A N 1.117 123.944 122.820 0.011 0.000 1.902 495 A HA -0.148 4.172 4.320 0.001 0.000 0.217 495 A C 2.512 180.144 177.584 0.081 0.000 1.181 495 A CA 1.820 53.885 52.037 0.047 0.000 0.623 495 A CB -0.462 18.567 19.000 0.049 0.000 0.818 495 A HN 0.173 nan 8.150 nan 0.000 0.443 496 S N -0.174 115.573 115.700 0.079 0.000 2.355 496 S HA -0.145 4.325 4.470 0.001 0.000 0.222 496 S C 1.839 176.521 174.600 0.138 0.000 1.031 496 S CA 1.420 59.704 58.200 0.140 0.000 0.993 496 S CB -0.320 63.005 63.200 0.208 0.000 0.859 496 S HN 0.686 nan 8.310 nan 0.000 0.453 497 E N 1.281 121.498 120.200 0.028 0.000 2.106 497 E HA -0.046 4.305 4.350 0.001 0.000 0.192 497 E C 2.318 178.945 176.600 0.045 0.000 0.984 497 E CA 0.902 57.314 56.400 0.020 0.000 0.806 497 E CB -0.220 29.449 29.700 -0.051 0.000 0.750 497 E HN 0.506 nan 8.360 nan 0.000 0.458 498 A N 0.910 123.761 122.820 0.052 0.000 1.930 498 A HA -0.192 4.128 4.320 0.001 0.000 0.217 498 A C 2.008 179.632 177.584 0.068 0.000 1.175 498 A CA 1.135 53.203 52.037 0.052 0.000 0.627 498 A CB -0.620 18.410 19.000 0.050 0.000 0.815 498 A HN 0.382 nan 8.150 nan 0.000 0.443 499 Y N 0.464 120.757 120.300 -0.011 0.000 2.133 499 Y HA -0.118 4.432 4.550 0.001 0.000 0.287 499 Y C 1.910 177.776 175.900 -0.056 0.000 1.134 499 Y CA 1.801 59.886 58.100 -0.025 0.000 1.133 499 Y CB -0.360 38.088 38.460 -0.019 0.000 0.987 499 Y HN 0.187 nan 8.280 nan 0.000 0.502 500 L N -0.889 120.267 121.223 -0.113 0.000 2.083 500 L HA -0.211 4.130 4.340 0.001 0.000 0.209 500 L C 2.340 179.076 176.870 -0.223 0.000 1.083 500 L CA 1.133 55.796 54.840 -0.295 0.000 0.752 500 L CB -0.658 41.371 42.059 -0.050 0.000 0.899 500 L HN 0.159 nan 8.230 nan 0.000 0.433 501 V N -0.069 119.836 119.914 -0.015 0.000 2.427 501 V HA -0.260 3.860 4.120 0.001 0.000 0.248 501 V C 2.681 178.784 176.094 0.015 0.000 1.051 501 V CA 1.757 64.110 62.300 0.087 0.000 1.048 501 V CB -0.807 31.056 31.823 0.066 0.000 0.666 501 V HN 0.477 nan 8.190 nan 0.000 0.456 502 A N -0.230 122.541 122.820 -0.082 0.000 1.929 502 A HA -0.123 4.198 4.320 0.001 0.000 0.216 502 A C 2.120 179.609 177.584 -0.158 0.000 1.176 502 A CA 1.650 53.633 52.037 -0.090 0.000 0.628 502 A CB -0.481 18.469 19.000 -0.084 0.000 0.816 502 A HN 0.435 nan 8.150 nan 0.000 0.444 503 L N -1.345 119.671 121.223 -0.345 0.000 2.046 503 L HA -0.070 4.271 4.340 0.001 0.000 0.208 503 L C 2.067 178.789 176.870 -0.245 0.000 1.077 503 L CA 1.893 56.487 54.840 -0.409 0.000 0.747 503 L CB -0.909 40.714 42.059 -0.726 0.000 0.896 503 L HN 0.328 nan 8.230 nan 0.000 0.432 504 F N 0.573 120.443 119.950 -0.133 0.000 2.171 504 F HA -0.158 4.369 4.527 0.001 0.000 0.300 504 F C 2.420 178.185 175.800 -0.058 0.000 1.090 504 F CA 1.536 59.488 58.000 -0.080 0.000 1.293 504 F CB -0.715 38.245 39.000 -0.066 0.000 1.013 504 F HN 0.264 nan 8.300 nan 0.000 0.486 505 E N -0.159 120.113 120.200 0.119 0.000 2.051 505 E HA -0.208 4.143 4.350 0.001 0.000 0.192 505 E C 1.721 178.342 176.600 0.034 0.000 0.991 505 E CA 1.448 57.885 56.400 0.062 0.000 0.799 505 E CB -0.303 29.416 29.700 0.031 0.000 0.748 505 E HN 0.309 nan 8.360 nan 0.000 0.449 506 D N 0.260 120.660 120.400 0.000 0.000 2.144 506 D HA -0.103 4.538 4.640 0.001 0.000 0.199 506 D C 1.950 178.251 176.300 0.002 0.000 0.984 506 D CA 1.231 55.222 54.000 -0.015 0.000 0.834 506 D CB -0.412 40.359 40.800 -0.048 0.000 0.955 506 D HN 0.091 nan 8.370 nan 0.000 0.465 507 T N 0.471 115.038 114.554 0.021 0.000 2.777 507 T HA -0.147 4.203 4.350 0.001 0.000 0.266 507 T C 1.738 176.478 174.700 0.068 0.000 1.040 507 T CA 1.141 63.272 62.100 0.051 0.000 1.141 507 T CB -0.234 68.698 68.868 0.106 0.000 0.868 507 T HN 0.060 nan 8.240 nan 0.000 0.444 508 N N 1.060 119.807 118.700 0.077 0.000 2.084 508 N HA 0.022 4.762 4.740 0.001 0.000 0.190 508 N C 1.748 177.286 175.510 0.048 0.000 1.030 508 N CA 1.022 54.107 53.050 0.059 0.000 0.849 508 N CB -0.506 38.011 38.487 0.050 0.000 1.012 508 N HN 0.316 nan 8.380 nan 0.000 0.423 509 L N -0.393 120.854 121.223 0.039 0.000 2.079 509 L HA -0.231 4.110 4.340 0.001 0.000 0.210 509 L C 2.297 179.198 176.870 0.051 0.000 1.081 509 L CA 0.917 55.780 54.840 0.037 0.000 0.752 509 L CB -0.448 41.620 42.059 0.015 0.000 0.896 509 L HN 0.339 nan 8.230 nan 0.000 0.433 510 C N -0.656 118.666 119.300 0.036 0.000 2.457 510 C HA -0.045 4.415 4.460 0.001 0.000 0.278 510 C C 3.100 178.144 174.990 0.090 0.000 1.309 510 C CA 0.536 59.581 59.018 0.045 0.000 1.735 510 C CB -0.954 26.795 27.740 0.016 0.000 1.992 510 C HN 0.607 nan 8.230 nan 0.000 0.493 511 A N 0.560 123.422 122.820 0.070 0.000 1.898 511 A HA -0.074 4.247 4.320 0.001 0.000 0.216 511 A C 2.004 179.627 177.584 0.066 0.000 1.181 511 A CA 1.392 53.468 52.037 0.063 0.000 0.620 511 A CB -0.571 18.459 19.000 0.049 0.000 0.819 511 A HN 0.583 nan 8.150 nan 0.000 0.442 512 I N -1.266 119.345 120.570 0.068 0.000 2.361 512 I HA -0.255 3.915 4.170 0.001 0.000 0.251 512 I C 2.422 178.586 176.117 0.077 0.000 1.133 512 I CA 1.667 63.002 61.300 0.058 0.000 1.413 512 I CB -0.401 37.630 38.000 0.052 0.000 1.073 512 I HN 0.538 nan 8.210 nan 0.000 0.424 513 H N 1.193 120.268 119.070 0.008 0.000 2.422 513 H HA -0.092 4.464 4.556 0.001 0.000 0.298 513 H C 1.968 177.300 175.328 0.007 0.000 1.098 513 H CA 1.573 57.626 56.048 0.007 0.000 1.315 513 H CB 0.130 29.896 29.762 0.007 0.000 1.382 513 H HN 0.308 nan 8.280 nan 0.000 0.523 514 A N -0.362 122.491 122.820 0.056 0.000 2.278 514 A HA 0.178 4.499 4.320 0.001 0.000 0.212 514 A C 0.695 178.265 177.584 -0.024 0.000 1.213 514 A CA 0.463 52.499 52.037 -0.000 0.000 0.840 514 A CB -0.112 18.916 19.000 0.046 0.000 0.866 514 A HN 0.460 nan 8.150 nan 0.000 0.489 515 K N -1.359 119.025 120.400 -0.028 0.000 3.291 515 K HA -0.135 4.185 4.320 0.001 0.000 0.290 515 K C -0.008 176.590 176.600 -0.004 0.000 1.235 515 K CA 1.026 57.299 56.287 -0.022 0.000 0.848 515 K CB -1.608 30.872 32.500 -0.033 0.000 1.295 515 K HN 0.739 nan 8.250 nan 0.000 0.497 516 R N -1.000 119.505 120.500 0.009 0.000 2.939 516 R HA 0.648 4.988 4.340 0.001 0.000 0.254 516 R C 0.734 177.042 176.300 0.014 0.000 1.123 516 R CA -0.256 55.851 56.100 0.012 0.000 1.020 516 R CB 1.466 31.777 30.300 0.017 0.000 1.206 516 R HN 0.023 nan 8.270 nan 0.000 0.491 517 V N -3.323 116.598 119.914 0.012 0.000 3.337 517 V HA 0.302 4.422 4.120 0.001 0.000 0.307 517 V C -0.305 175.793 176.094 0.008 0.000 1.505 517 V CA -0.165 62.141 62.300 0.010 0.000 1.072 517 V CB 1.125 32.951 31.823 0.005 0.000 0.929 517 V HN 0.560 nan 8.190 nan 0.000 0.455 518 T N 4.560 119.120 114.554 0.011 0.000 2.786 518 T HA 0.674 5.025 4.350 0.001 0.000 0.283 518 T C -0.018 174.694 174.700 0.020 0.000 0.992 518 T CA -0.188 61.917 62.100 0.010 0.000 0.954 518 T CB 1.681 70.555 68.868 0.009 0.000 0.934 518 T HN 0.541 nan 8.240 nan 0.000 0.440 519 I N 1.504 122.088 120.570 0.023 0.000 2.575 519 I HA 0.592 4.762 4.170 0.001 0.000 0.285 519 I C -0.238 175.909 176.117 0.049 0.000 1.085 519 I CA -0.482 60.846 61.300 0.047 0.000 1.403 519 I CB 0.478 38.523 38.000 0.075 0.000 1.409 519 I HN 0.480 nan 8.210 nan 0.000 0.557 520 M N 4.600 124.233 119.600 0.054 0.000 2.691 520 M HA 0.417 4.897 4.480 0.001 0.000 0.293 520 M C -2.068 174.264 176.300 0.053 0.000 1.259 520 M CA -1.522 53.808 55.300 0.049 0.000 0.827 520 M CB 1.766 34.388 32.600 0.036 0.000 1.753 520 M HN 0.212 nan 8.290 nan 0.000 0.465 521 P HA -0.217 nan 4.420 nan 0.000 0.216 521 P C 0.731 178.050 177.300 0.031 0.000 1.153 521 P CA 1.688 64.812 63.100 0.040 0.000 0.858 521 P CB -0.093 31.627 31.700 0.033 0.000 0.789 522 K N -1.142 119.275 120.400 0.030 0.000 2.209 522 K HA -0.126 4.194 4.320 0.001 0.000 0.204 522 K C 1.379 177.995 176.600 0.026 0.000 1.048 522 K CA 1.545 57.848 56.287 0.025 0.000 0.940 522 K CB -0.683 31.832 32.500 0.026 0.000 0.729 522 K HN 0.080 nan 8.250 nan 0.000 0.451 523 D N 1.514 121.935 120.400 0.033 0.000 2.103 523 D HA -0.047 4.593 4.640 0.001 0.000 0.199 523 D C 2.077 178.389 176.300 0.019 0.000 0.978 523 D CA 1.056 55.077 54.000 0.033 0.000 0.829 523 D CB -0.098 40.731 40.800 0.049 0.000 0.981 523 D HN 0.255 nan 8.370 nan 0.000 0.464 524 I N 1.022 121.604 120.570 0.020 0.000 2.286 524 I HA -0.290 3.881 4.170 0.001 0.000 0.248 524 I C 2.422 178.530 176.117 -0.016 0.000 1.115 524 I CA 1.127 62.419 61.300 -0.013 0.000 1.392 524 I CB -0.223 37.765 38.000 -0.020 0.000 1.065 524 I HN -0.022 nan 8.210 nan 0.000 0.418 525 Q N 0.242 120.042 119.800 -0.000 0.000 2.046 525 Q HA -0.229 4.112 4.340 0.001 0.000 0.200 525 Q C 2.280 178.279 176.000 -0.002 0.000 0.975 525 Q CA 1.437 57.241 55.803 0.002 0.000 0.836 525 Q CB -0.276 28.467 28.738 0.009 0.000 0.896 525 Q HN 0.365 nan 8.270 nan 0.000 0.428 526 L N 0.785 122.007 121.223 -0.001 0.000 2.012 526 L HA -0.164 4.176 4.340 0.001 0.000 0.210 526 L C 2.167 179.026 176.870 -0.018 0.000 1.073 526 L CA 2.207 57.042 54.840 -0.007 0.000 0.748 526 L CB -0.854 41.202 42.059 -0.006 0.000 0.891 526 L HN 0.158 nan 8.230 nan 0.000 0.431 527 A N -0.454 122.352 122.820 -0.023 0.000 1.902 527 A HA -0.218 4.103 4.320 0.001 0.000 0.217 527 A C 2.420 179.987 177.584 -0.028 0.000 1.181 527 A CA 1.865 53.882 52.037 -0.034 0.000 0.623 527 A CB -0.557 18.416 19.000 -0.046 0.000 0.818 527 A HN 0.541 nan 8.150 nan 0.000 0.443 528 R N -1.175 119.312 120.500 -0.021 0.000 2.090 528 R HA -0.102 4.239 4.340 0.001 0.000 0.228 528 R C 2.430 178.731 176.300 0.003 0.000 1.110 528 R CA 1.393 57.491 56.100 -0.003 0.000 0.973 528 R CB -0.263 30.041 30.300 0.007 0.000 0.869 528 R HN 0.514 nan 8.270 nan 0.000 0.440 529 R N 1.725 122.224 120.500 -0.002 0.000 2.073 529 R HA -0.058 4.283 4.340 0.001 0.000 0.234 529 R C 1.873 178.171 176.300 -0.005 0.000 1.134 529 R CA 1.584 57.684 56.100 -0.001 0.000 0.952 529 R CB -0.673 29.626 30.300 -0.002 0.000 0.850 529 R HN 0.189 nan 8.270 nan 0.000 0.433 530 I N 0.208 120.771 120.570 -0.012 0.000 2.394 530 I HA -0.188 3.983 4.170 0.001 0.000 0.251 530 I C 2.278 178.389 176.117 -0.010 0.000 1.136 530 I CA 1.256 62.547 61.300 -0.015 0.000 1.425 530 I CB -0.240 37.744 38.000 -0.028 0.000 1.079 530 I HN 0.189 nan 8.210 nan 0.000 0.425 531 R N 0.629 121.126 120.500 -0.006 0.000 2.235 531 R HA -0.017 4.323 4.340 0.001 0.000 0.213 531 R C 1.424 177.729 176.300 0.010 0.000 1.059 531 R CA 0.861 56.963 56.100 0.003 0.000 0.997 531 R CB -0.074 30.234 30.300 0.013 0.000 0.884 531 R HN 0.522 nan 8.270 nan 0.000 0.462 532 G N 0.351 109.156 108.800 0.008 0.000 2.131 532 G HA2 -0.259 3.701 3.960 0.001 0.000 0.223 532 G HA3 -0.259 3.701 3.960 0.001 0.000 0.223 532 G C 0.417 175.324 174.900 0.012 0.000 0.990 532 G CA 0.302 45.407 45.100 0.008 0.000 0.671 532 G HN 0.436 nan 8.290 nan 0.000 0.521 533 E N -0.819 119.393 120.200 0.020 0.000 2.340 533 E HA 0.155 4.506 4.350 0.001 0.000 0.194 533 E C 2.004 178.615 176.600 0.018 0.000 0.996 533 E CA 0.072 56.487 56.400 0.025 0.000 0.869 533 E CB 0.321 30.053 29.700 0.052 0.000 0.835 533 E HN 0.359 nan 8.360 nan 0.000 0.493 534 R N 0.566 121.075 120.500 0.015 0.000 2.652 534 R HA 0.347 4.688 4.340 0.001 0.000 0.372 534 R C -0.700 175.604 176.300 0.007 0.000 1.104 534 R CA 0.435 56.542 56.100 0.011 0.000 1.072 534 R CB 0.270 30.577 30.300 0.011 0.000 1.367 534 R HN 0.104 nan 8.270 nan 0.000 0.577 535 A N 0.000 122.823 122.820 0.006 0.000 2.254 535 A HA 0.000 4.320 4.320 0.001 0.000 0.244 535 A CA 0.000 52.039 52.037 0.003 0.000 0.836 535 A CB 0.000 19.002 19.000 0.003 0.000 0.831 535 A HN 0.000 nan 8.150 nan 0.000 0.486