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 2oy3_1_A DATA FIRST_RESID 421 DATA SEQUENCE QRVRIMGGTN RGRAEVYYNN EWGTIcDDDW DNNDATVFcR MLGYSRGRAL DATA SEQUENCE SSYGGGSGNI WLDNVNcRGT ENSLWDcSKN SWGNHNcVHN EDAGVEcS 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 421 Q HA 0.000 nan 4.340 nan 0.000 0.214 421 Q C 0.000 175.724 176.000 -0.460 0.000 1.003 421 Q CA 0.000 55.117 55.803 -1.144 0.000 1.022 421 Q CB 0.000 27.959 28.738 -1.299 0.000 1.108 422 R N 1.314 121.757 120.500 -0.095 0.000 2.407 422 R HA 0.672 4.404 4.340 -1.013 0.000 0.303 422 R C -0.231 176.369 176.300 0.500 0.000 0.981 422 R CA -0.446 55.756 56.100 0.169 0.000 0.905 422 R CB 1.716 32.049 30.300 0.055 0.000 1.099 422 R HN 0.355 nan 8.270 nan 0.000 0.459 423 V N 0.541 120.766 119.914 0.520 0.000 3.040 423 V HA 0.840 4.353 4.120 -1.013 0.000 0.312 423 V C -0.577 175.772 176.094 0.424 0.000 1.115 423 V CA -1.111 61.530 62.300 0.568 0.000 0.998 423 V CB 2.653 34.505 31.823 0.048 0.000 1.042 423 V HN 0.900 nan 8.190 nan 0.000 0.433 424 R N 2.059 122.801 120.500 0.403 0.000 2.710 424 R HA 0.750 4.482 4.340 -1.013 0.000 0.270 424 R C -1.990 174.476 176.300 0.276 0.000 1.021 424 R CA -0.974 55.202 56.100 0.127 0.000 0.889 424 R CB 2.165 32.268 30.300 -0.328 0.000 1.243 424 R HN 0.706 nan 8.270 nan 0.000 0.464 425 I N 2.404 123.075 120.570 0.168 0.000 2.378 425 I HA 0.361 3.924 4.170 -1.013 0.000 0.291 425 I C -0.526 175.589 176.117 -0.002 0.000 0.992 425 I CA -1.054 60.322 61.300 0.127 0.000 1.154 425 I CB 1.893 39.989 38.000 0.160 0.000 1.315 425 I HN 0.389 nan 8.210 nan 0.000 0.448 426 M N 5.345 124.910 119.600 -0.058 0.000 2.190 426 M HA 0.587 4.459 4.480 -1.013 0.000 0.312 426 M C 0.470 176.744 176.300 -0.043 0.000 0.990 426 M CA -0.490 54.776 55.300 -0.057 0.000 0.927 426 M CB 0.741 33.306 32.600 -0.058 0.000 1.571 426 M HN 0.911 nan 8.290 nan 0.000 0.427 427 G N 2.521 111.329 108.800 0.014 0.000 1.838 427 G HA2 0.126 3.478 3.960 -1.013 0.000 0.067 427 G HA3 0.126 3.478 3.960 -1.013 0.000 0.067 427 G C -0.024 174.925 174.900 0.082 0.000 1.666 427 G CA -0.039 45.123 45.100 0.103 0.000 1.135 427 G HN 0.931 nan 8.290 nan 0.000 0.333 428 G N -0.784 108.059 108.800 0.072 0.000 3.008 428 G HA2 0.599 3.951 3.960 -1.013 0.000 0.181 428 G HA3 0.599 3.951 3.960 -1.013 0.000 0.181 428 G C 1.261 176.193 174.900 0.053 0.000 1.309 428 G CA 1.603 46.743 45.100 0.067 0.000 1.009 428 G HN 1.345 nan 8.290 nan 0.000 0.584 429 T N -1.071 113.520 114.554 0.062 0.000 2.837 429 T HA -0.055 3.687 4.350 -1.013 0.000 0.242 429 T C 1.750 176.521 174.700 0.118 0.000 1.044 429 T CA 1.439 63.589 62.100 0.084 0.000 1.202 429 T CB -0.439 68.477 68.868 0.080 0.000 0.905 429 T HN 0.499 nan 8.240 nan 0.000 0.413 430 N N 2.737 121.492 118.700 0.093 0.000 2.398 430 N HA 0.010 4.142 4.740 -1.013 0.000 0.188 430 N C 0.587 176.043 175.510 -0.091 0.000 1.122 430 N CA -0.301 52.761 53.050 0.021 0.000 0.866 430 N CB -0.058 38.424 38.487 -0.009 0.000 0.970 430 N HN 0.758 nan 8.380 nan 0.000 0.462 431 R N -1.442 119.042 120.500 -0.027 0.000 2.837 431 R HA 0.791 4.523 4.340 -1.013 0.000 0.271 431 R C -0.386 175.850 176.300 -0.107 0.000 0.993 431 R CA -0.553 55.512 56.100 -0.057 0.000 0.931 431 R CB 1.851 32.156 30.300 0.008 0.000 1.206 431 R HN -0.033 nan 8.270 nan 0.000 0.474 432 G N 0.856 109.446 108.800 -0.350 0.000 2.341 432 G HA2 0.113 3.465 3.960 -1.013 0.000 0.293 432 G HA3 0.113 3.465 3.960 -1.013 0.000 0.293 432 G C -1.769 172.539 174.900 -0.987 0.000 1.298 432 G CA -1.141 43.543 45.100 -0.694 0.000 0.868 432 G HN 0.682 nan 8.290 nan 0.000 0.540 433 R N 0.144 120.117 120.500 -0.879 0.000 2.438 433 R HA 0.600 4.332 4.340 -1.013 0.000 0.287 433 R C 0.420 176.515 176.300 -0.342 0.000 1.077 433 R CA 0.249 56.016 56.100 -0.556 0.000 1.034 433 R CB 0.749 30.933 30.300 -0.193 0.000 0.993 433 R HN 1.034 nan 8.270 nan 0.000 0.459 434 A N 4.928 127.473 122.820 -0.459 0.000 2.350 434 A HA 0.199 3.911 4.320 -1.013 0.000 0.293 434 A C -0.587 176.874 177.584 -0.206 0.000 1.231 434 A CA -0.269 51.390 52.037 -0.630 0.000 0.883 434 A CB 0.240 18.416 19.000 -1.373 0.000 1.133 434 A HN 0.844 nan 8.150 nan 0.000 0.533 435 E N 1.022 121.354 120.200 0.221 0.000 2.227 435 E HA 0.553 4.295 4.350 -1.013 0.000 0.268 435 E C -1.370 175.705 176.600 0.793 0.000 0.907 435 E CA -0.762 55.891 56.400 0.423 0.000 0.786 435 E CB 2.547 32.465 29.700 0.363 0.000 1.191 435 E HN 0.405 nan 8.360 nan 0.000 0.411 436 V N 3.212 123.610 119.914 0.806 0.000 2.709 436 V HA 0.315 3.827 4.120 -1.013 0.000 0.308 436 V C -1.772 174.699 176.094 0.627 0.000 1.062 436 V CA -0.656 62.117 62.300 0.788 0.000 0.901 436 V CB 1.454 33.638 31.823 0.601 0.000 1.003 436 V HN 0.697 nan 8.190 nan 0.000 0.425 437 Y N 7.501 127.840 120.300 0.065 0.000 2.383 437 Y HA 0.659 4.606 4.550 -1.005 0.000 0.344 437 Y C -1.018 174.812 175.900 -0.117 0.000 0.986 437 Y CA -0.164 57.651 58.100 -0.475 0.000 1.175 437 Y CB 0.929 38.578 38.460 -1.351 0.000 1.152 437 Y HN 0.751 nan 8.280 nan 0.000 0.511 438 Y N 5.349 125.115 120.300 -0.889 0.000 2.592 438 Y HA 0.191 4.222 4.550 -0.864 0.000 0.334 438 Y C 0.019 175.168 175.900 -1.252 0.000 1.136 438 Y CA -1.255 56.173 58.100 -1.121 0.000 1.042 438 Y CB 1.200 38.759 38.460 -1.502 0.000 1.325 438 Y HN 0.785 nan 8.280 nan 0.000 0.457 439 N N 4.520 122.066 118.700 -1.922 0.000 2.716 439 N HA -0.299 3.833 4.740 -1.013 0.000 0.250 439 N C -0.555 174.544 175.510 -0.684 0.000 1.033 439 N CA 1.018 53.278 53.050 -1.316 0.000 0.727 439 N CB -0.705 36.929 38.487 -1.422 0.000 0.950 439 N HN 0.897 nan 8.380 nan 0.000 0.541 440 N N -1.927 116.331 118.700 -0.736 0.000 2.863 440 N HA -0.191 3.941 4.740 -1.013 0.000 0.245 440 N C -1.087 174.213 175.510 -0.350 0.000 1.001 440 N CA 1.924 54.702 53.050 -0.454 0.000 0.901 440 N CB -0.997 37.389 38.487 -0.170 0.000 1.124 440 N HN 0.746 nan 8.380 nan 0.000 0.582 441 E N -1.048 118.872 120.200 -0.465 0.000 2.356 441 E HA 0.335 4.077 4.350 -1.013 0.000 0.275 441 E C -0.934 175.717 176.600 0.086 0.000 0.904 441 E CA -0.717 55.697 56.400 0.024 0.000 0.757 441 E CB 0.920 30.809 29.700 0.314 0.000 1.232 441 E HN 0.071 nan 8.360 nan 0.000 0.442 442 W N 1.320 122.859 121.300 0.398 0.000 2.356 442 W HA 0.434 4.490 4.660 -1.007 0.000 0.311 442 W C 0.726 177.401 176.519 0.261 0.000 1.328 442 W CA 0.112 57.703 57.345 0.410 0.000 1.251 442 W CB 1.006 30.655 29.460 0.315 0.000 1.280 442 W HN 0.547 nan 8.180 nan 0.000 0.524 443 G N 1.420 110.532 108.800 0.520 0.000 2.714 443 G HA2 0.688 4.040 3.960 -1.013 0.000 0.292 443 G HA3 0.688 4.040 3.960 -1.013 0.000 0.292 443 G C -0.602 174.406 174.900 0.180 0.000 1.308 443 G CA -0.812 44.289 45.100 0.002 0.000 0.964 443 G HN 0.338 nan 8.290 nan 0.000 0.484 444 T N -2.516 112.037 114.554 -0.002 0.000 2.922 444 T HA 0.743 4.485 4.350 -1.013 0.000 0.281 444 T C -0.307 174.349 174.700 -0.075 0.000 1.005 444 T CA -0.726 61.377 62.100 0.005 0.000 0.982 444 T CB 1.495 70.374 68.868 0.018 0.000 1.158 444 T HN 0.351 nan 8.240 nan 0.000 0.566 445 I N 0.776 121.218 120.570 -0.212 0.000 2.439 445 I HA 0.319 3.881 4.170 -1.013 0.000 0.285 445 I C 0.319 176.209 176.117 -0.379 0.000 1.021 445 I CA -0.936 60.172 61.300 -0.320 0.000 1.091 445 I CB 1.459 39.126 38.000 -0.554 0.000 1.242 445 I HN 0.842 nan 8.210 nan 0.000 0.439 446 c N 5.478 123.910 118.600 -0.278 0.000 2.662 446 c HA 0.036 3.998 4.570 -1.013 0.000 0.420 446 c C 1.626 175.600 174.090 -0.194 0.000 1.314 446 c CA -0.014 56.180 56.329 -0.225 0.000 1.963 446 c CB -0.044 42.374 42.510 -0.154 0.000 2.686 446 c HN 0.935 nan 8.230 nan 0.000 0.609 447 D N 1.773 122.087 120.400 -0.142 0.000 2.340 447 D HA 0.000 4.032 4.640 -1.013 0.000 0.220 447 D C -0.007 176.340 176.300 0.079 0.000 1.039 447 D CA 0.154 54.126 54.000 -0.046 0.000 0.866 447 D CB -0.496 40.277 40.800 -0.045 0.000 0.913 447 D HN 0.574 nan 8.370 nan 0.000 0.523 448 D N 2.459 122.881 120.400 0.037 0.000 2.402 448 D HA -0.012 4.020 4.640 -1.013 0.000 0.268 448 D C 0.250 176.602 176.300 0.086 0.000 1.294 448 D CA 0.616 54.645 54.000 0.049 0.000 0.945 448 D CB 0.398 41.212 40.800 0.024 0.000 1.112 448 D HN 0.111 nan 8.370 nan 0.000 0.517 449 D N 0.229 120.682 120.400 0.088 0.000 3.077 449 D HA -0.201 3.831 4.640 -1.013 0.000 0.212 449 D C -0.083 176.286 176.300 0.115 0.000 1.125 449 D CA 0.384 54.428 54.000 0.074 0.000 0.970 449 D CB -1.387 39.436 40.800 0.038 0.000 1.110 449 D HN 0.656 nan 8.370 nan 0.000 0.419 450 W N 2.795 124.071 121.300 -0.041 0.000 2.446 450 W HA 0.273 4.314 4.660 -1.030 0.000 0.316 450 W C 0.027 176.526 176.519 -0.034 0.000 1.376 450 W CA 0.457 57.774 57.345 -0.046 0.000 1.300 450 W CB 0.437 29.861 29.460 -0.060 0.000 1.351 450 W HN 0.067 nan 8.180 nan 0.000 0.530 451 D N 3.005 123.146 120.400 -0.432 0.000 2.714 451 D HA 0.186 4.218 4.640 -1.013 0.000 0.278 451 D C 0.626 176.647 176.300 -0.464 0.000 1.102 451 D CA -0.554 53.247 54.000 -0.331 0.000 1.108 451 D CB 0.088 40.786 40.800 -0.171 0.000 1.444 451 D HN 0.183 nan 8.370 nan 0.000 0.568 452 N N -0.221 118.323 118.700 -0.260 0.000 2.149 452 N HA -0.138 3.994 4.740 -1.013 0.000 0.188 452 N C 1.121 176.499 175.510 -0.221 0.000 1.019 452 N CA 1.095 54.019 53.050 -0.209 0.000 0.857 452 N CB -0.652 37.767 38.487 -0.113 0.000 0.997 452 N HN 0.491 nan 8.380 nan 0.000 0.426 453 N N 0.526 119.099 118.700 -0.211 0.000 2.120 453 N HA -0.111 4.022 4.740 -1.013 0.000 0.188 453 N C 0.891 176.257 175.510 -0.239 0.000 1.024 453 N CA 1.186 54.132 53.050 -0.175 0.000 0.852 453 N CB 0.009 38.418 38.487 -0.130 0.000 1.003 453 N HN 0.269 nan 8.380 nan 0.000 0.424 454 D N 0.847 120.982 120.400 -0.441 0.000 2.097 454 D HA -0.101 3.931 4.640 -1.013 0.000 0.197 454 D C 1.959 177.876 176.300 -0.638 0.000 0.984 454 D CA 1.013 54.620 54.000 -0.655 0.000 0.826 454 D CB -0.422 39.625 40.800 -1.256 0.000 0.973 454 D HN 0.283 nan 8.370 nan 0.000 0.460 455 A N 0.683 123.075 122.820 -0.714 0.000 1.933 455 A HA -0.154 3.558 4.320 -1.013 0.000 0.218 455 A C 2.392 179.977 177.584 0.002 0.000 1.175 455 A CA 1.946 53.840 52.037 -0.238 0.000 0.628 455 A CB -0.865 18.032 19.000 -0.172 0.000 0.814 455 A HN 0.187 nan 8.150 nan 0.000 0.444 456 T N -0.322 114.193 114.554 -0.064 0.000 2.708 456 T HA -0.120 3.622 4.350 -1.013 0.000 0.266 456 T C 1.915 176.656 174.700 0.069 0.000 1.037 456 T CA 1.609 63.715 62.100 0.010 0.000 1.146 456 T CB -0.460 68.394 68.868 -0.022 0.000 0.865 456 T HN 0.159 nan 8.240 nan 0.000 0.435 457 V N 1.080 121.025 119.914 0.052 0.000 2.282 457 V HA -0.185 3.327 4.120 -1.013 0.000 0.249 457 V C 1.975 178.182 176.094 0.189 0.000 1.057 457 V CA 1.899 64.261 62.300 0.104 0.000 1.032 457 V CB -0.736 31.140 31.823 0.087 0.000 0.645 457 V HN 0.437 nan 8.190 nan 0.000 0.447 458 F N 0.264 120.289 119.950 0.125 0.000 2.075 458 F HA -0.233 3.679 4.527 -1.025 0.000 0.297 458 F C 2.503 178.427 175.800 0.207 0.000 1.113 458 F CA 2.110 60.246 58.000 0.228 0.000 1.218 458 F CB -0.529 38.681 39.000 0.350 0.000 0.984 458 F HN 0.142 nan 8.300 nan 0.000 0.472 459 c N 0.668 119.492 118.600 0.374 0.000 2.413 459 c HA -0.162 3.801 4.570 -1.013 0.000 0.277 459 c C 2.719 176.959 174.090 0.251 0.000 1.265 459 c CA 1.126 57.636 56.329 0.301 0.000 1.752 459 c CB -1.382 41.238 42.510 0.182 0.000 1.998 459 c HN 0.431 nan 8.230 nan 0.000 0.489 460 R N 0.219 120.818 120.500 0.166 0.000 2.148 460 R HA -0.032 3.701 4.340 -1.013 0.000 0.227 460 R C 2.062 178.402 176.300 0.067 0.000 1.103 460 R CA 1.141 57.311 56.100 0.117 0.000 0.983 460 R CB -0.242 30.112 30.300 0.089 0.000 0.874 460 R HN 0.589 nan 8.270 nan 0.000 0.451 461 M N 0.030 119.649 119.600 0.032 0.000 2.460 461 M HA -0.091 3.781 4.480 -1.013 0.000 0.263 461 M C 1.143 177.429 176.300 -0.023 0.000 1.071 461 M CA 1.266 56.558 55.300 -0.014 0.000 1.096 461 M CB 0.208 32.771 32.600 -0.063 0.000 1.408 461 M HN 0.107 nan 8.290 nan 0.000 0.463 462 L N -0.708 120.523 121.223 0.013 0.000 2.818 462 L HA 0.328 4.060 4.340 -1.013 0.000 0.243 462 L C 1.043 177.884 176.870 -0.047 0.000 1.185 462 L CA -0.140 54.714 54.840 0.022 0.000 0.988 462 L CB 0.169 42.295 42.059 0.111 0.000 1.292 462 L HN 0.519 nan 8.230 nan 0.000 0.519 463 G N -1.160 107.623 108.800 -0.029 0.000 2.157 463 G HA2 -0.319 3.033 3.960 -1.013 0.000 0.248 463 G HA3 -0.319 3.033 3.960 -1.013 0.000 0.248 463 G C 0.036 174.849 174.900 -0.144 0.000 0.979 463 G CA -0.237 44.803 45.100 -0.100 0.000 0.650 463 G HN 0.280 nan 8.290 nan 0.000 0.529 464 Y N 0.330 120.646 120.300 0.026 0.000 2.334 464 Y HA 0.512 4.453 4.550 -1.015 0.000 0.325 464 Y C 1.950 177.868 175.900 0.031 0.000 1.308 464 Y CA 0.304 58.424 58.100 0.034 0.000 1.389 464 Y CB 1.215 39.706 38.460 0.052 0.000 1.328 464 Y HN 0.035 nan 8.280 nan 0.000 0.532 465 S N -0.133 115.701 115.700 0.223 0.000 2.439 465 S HA 0.094 3.956 4.470 -1.013 0.000 0.224 465 S C 0.055 174.716 174.600 0.102 0.000 1.029 465 S CA 0.272 58.546 58.200 0.124 0.000 0.946 465 S CB 0.042 63.296 63.200 0.090 0.000 0.797 465 S HN 0.624 nan 8.310 nan 0.000 0.504 466 R N -0.784 119.779 120.500 0.105 0.000 2.728 466 R HA 0.659 4.391 4.340 -1.013 0.000 0.274 466 R C -1.154 175.158 176.300 0.021 0.000 1.030 466 R CA -1.002 55.129 56.100 0.052 0.000 0.876 466 R CB 0.721 31.038 30.300 0.029 0.000 1.259 466 R HN 0.085 nan 8.270 nan 0.000 0.468 467 G N 0.737 109.537 108.800 -0.001 0.000 2.696 467 G HA2 0.506 3.858 3.960 -1.013 0.000 0.295 467 G HA3 0.506 3.858 3.960 -1.013 0.000 0.295 467 G C -1.722 173.155 174.900 -0.038 0.000 1.398 467 G CA -1.026 44.059 45.100 -0.024 0.000 0.920 467 G HN 0.567 nan 8.290 nan 0.000 0.492 468 R N 1.023 121.503 120.500 -0.032 0.000 2.346 468 R HA 0.643 4.375 4.340 -1.013 0.000 0.311 468 R C 0.399 176.700 176.300 0.001 0.000 0.983 468 R CA -0.496 55.588 56.100 -0.026 0.000 0.880 468 R CB 1.201 31.495 30.300 -0.009 0.000 1.100 468 R HN 0.693 nan 8.270 nan 0.000 0.453 469 A N 5.638 128.441 122.820 -0.029 0.000 2.520 469 A HA 0.214 3.927 4.320 -1.013 0.000 0.245 469 A C -0.291 177.394 177.584 0.168 0.000 1.072 469 A CA -0.015 52.061 52.037 0.066 0.000 0.761 469 A CB 0.083 19.029 19.000 -0.089 0.000 1.004 469 A HN 0.706 nan 8.150 nan 0.000 0.499 470 L N 3.504 124.885 121.223 0.264 0.000 2.280 470 L HA 0.333 4.065 4.340 -1.013 0.000 0.287 470 L C 0.444 177.434 176.870 0.200 0.000 1.023 470 L CA -0.441 54.517 54.840 0.197 0.000 0.819 470 L CB 1.518 43.695 42.059 0.196 0.000 1.212 470 L HN 0.819 nan 8.230 nan 0.000 0.420 471 S N 0.756 116.549 115.700 0.156 0.000 2.537 471 S HA 0.292 4.154 4.470 -1.013 0.000 0.275 471 S C 0.580 175.221 174.600 0.069 0.000 1.272 471 S CA -0.621 57.647 58.200 0.113 0.000 1.050 471 S CB 1.477 64.734 63.200 0.094 0.000 0.961 471 S HN 0.627 nan 8.310 nan 0.000 0.496 472 S N 1.018 116.737 115.700 0.032 0.000 3.550 472 S HA -0.211 3.651 4.470 -1.013 0.000 0.372 472 S C 0.263 174.882 174.600 0.031 0.000 0.966 472 S CA 0.709 58.917 58.200 0.014 0.000 1.229 472 S CB -1.987 61.212 63.200 -0.002 0.000 0.917 472 S HN 0.851 nan 8.310 nan 0.000 0.496 473 Y N 1.568 121.831 120.300 -0.061 0.000 2.242 473 Y HA 0.196 4.139 4.550 -1.013 0.000 0.291 473 Y C 1.581 177.452 175.900 -0.048 0.000 1.137 473 Y CA 2.360 60.428 58.100 -0.053 0.000 1.181 473 Y CB -0.335 38.083 38.460 -0.070 0.000 0.989 473 Y HN 0.911 nan 8.280 nan 0.000 0.527 474 G N -1.174 107.688 108.800 0.104 0.000 2.750 474 G HA2 0.090 3.442 3.960 -1.013 0.000 0.228 474 G HA3 0.090 3.442 3.960 -1.013 0.000 0.228 474 G C 0.691 175.643 174.900 0.087 0.000 1.367 474 G CA -0.034 45.094 45.100 0.046 0.000 0.871 474 G HN 1.386 nan 8.290 nan 0.000 0.560 475 G N -1.978 106.841 108.800 0.031 0.000 2.176 475 G HA2 0.260 3.612 3.960 -1.013 0.000 0.253 475 G HA3 0.260 3.612 3.960 -1.013 0.000 0.253 475 G C 1.623 176.500 174.900 -0.038 0.000 0.979 475 G CA 1.170 46.270 45.100 -0.000 0.000 0.641 475 G HN 2.463 nan 8.290 nan 0.000 0.530 476 G N -0.410 108.360 108.800 -0.049 0.000 2.588 476 G HA2 0.800 4.152 3.960 -1.013 0.000 0.281 476 G HA3 0.800 4.152 3.960 -1.013 0.000 0.281 476 G C 0.289 174.785 174.900 -0.673 0.000 1.236 476 G CA 0.937 45.927 45.100 -0.183 0.000 0.969 476 G HN 1.776 nan 8.290 nan 0.000 0.504 477 S N -2.297 112.979 115.700 -0.707 0.000 2.705 477 S HA 0.849 4.711 4.470 -1.013 0.000 0.280 477 S C 0.435 174.808 174.600 -0.379 0.000 1.174 477 S CA 0.550 58.269 58.200 -0.802 0.000 0.823 477 S CB 1.250 64.249 63.200 -0.335 0.000 1.162 477 S HN 2.596 nan 8.310 nan 0.000 0.487 478 G N 1.645 110.357 108.800 -0.147 0.000 2.512 478 G HA2 -0.216 3.136 3.960 -1.013 0.000 0.254 478 G HA3 -0.216 3.136 3.960 -1.013 0.000 0.254 478 G C -0.507 174.370 174.900 -0.038 0.000 1.199 478 G CA 0.082 45.149 45.100 -0.054 0.000 0.941 478 G HN 1.120 nan 8.290 nan 0.000 0.569 479 N N 0.184 118.685 118.700 -0.331 0.000 2.520 479 N HA 0.493 4.625 4.740 -1.013 0.000 0.273 479 N C 0.144 175.252 175.510 -0.669 0.000 1.155 479 N CA -0.132 52.496 53.050 -0.703 0.000 0.967 479 N CB 0.843 38.339 38.487 -1.653 0.000 1.092 479 N HN 0.517 nan 8.380 nan 0.000 0.457 480 I N 1.746 121.960 120.570 -0.593 0.000 2.301 480 I HA 0.074 3.636 4.170 -1.013 0.000 0.292 480 I C 0.242 176.205 176.117 -0.256 0.000 1.046 480 I CA -0.189 60.775 61.300 -0.559 0.000 1.282 480 I CB 0.629 38.051 38.000 -0.964 0.000 1.409 480 I HN 0.676 nan 8.210 nan 0.000 0.484 481 W N 5.372 126.670 121.300 -0.003 0.000 2.630 481 W HA 0.282 4.335 4.660 -1.011 0.000 0.271 481 W C 0.352 176.882 176.519 0.018 0.000 1.244 481 W CA -0.310 57.115 57.345 0.133 0.000 1.353 481 W CB 0.510 30.150 29.460 0.299 0.000 1.080 481 W HN 0.299 nan 8.180 nan 0.000 0.594 482 L N 0.363 121.650 121.223 0.106 0.000 2.354 482 L HA 0.490 4.222 4.340 -1.013 0.000 0.264 482 L C -1.083 175.726 176.870 -0.101 0.000 1.008 482 L CA -0.856 53.914 54.840 -0.117 0.000 0.819 482 L CB 2.055 43.973 42.059 -0.236 0.000 1.339 482 L HN -0.362 nan 8.230 nan 0.000 0.420 483 D N 0.482 120.825 120.400 -0.096 0.000 2.655 483 D HA 0.266 4.298 4.640 -1.013 0.000 0.229 483 D C -0.806 175.471 176.300 -0.039 0.000 1.229 483 D CA -0.264 53.709 54.000 -0.046 0.000 0.807 483 D CB 1.446 42.255 40.800 0.015 0.000 1.514 483 D HN 0.519 nan 8.370 nan 0.000 0.444 484 N N 0.855 119.558 118.700 0.006 0.000 2.738 484 N HA -0.126 4.006 4.740 -1.013 0.000 0.249 484 N C -0.529 174.984 175.510 0.005 0.000 1.047 484 N CA 0.503 53.560 53.050 0.012 0.000 0.707 484 N CB -1.229 37.249 38.487 -0.014 0.000 0.937 484 N HN 0.202 nan 8.380 nan 0.000 0.545 485 V N 1.389 121.344 119.914 0.069 0.000 2.572 485 V HA 0.057 3.570 4.120 -1.013 0.000 0.291 485 V C 1.050 177.153 176.094 0.016 0.000 1.039 485 V CA 0.080 62.417 62.300 0.062 0.000 1.055 485 V CB 1.009 32.980 31.823 0.247 0.000 0.969 485 V HN 0.301 nan 8.190 nan 0.000 0.482 486 N N 2.784 121.467 118.700 -0.028 0.000 2.679 486 N HA 0.200 4.332 4.740 -1.013 0.000 0.302 486 N C -0.546 174.936 175.510 -0.047 0.000 1.941 486 N CA -0.290 52.734 53.050 -0.042 0.000 0.875 486 N CB 0.978 39.443 38.487 -0.036 0.000 1.278 486 N HN 0.547 nan 8.380 nan 0.000 0.490 487 c N 0.811 119.374 118.600 -0.061 0.000 2.662 487 c HA 0.173 4.135 4.570 -1.013 0.000 0.420 487 c C 2.082 176.140 174.090 -0.053 0.000 1.314 487 c CA -0.472 55.828 56.329 -0.049 0.000 1.963 487 c CB 0.708 43.183 42.510 -0.059 0.000 2.686 487 c HN 0.422 nan 8.230 nan 0.000 0.609 488 R N 1.549 122.030 120.500 -0.031 0.000 2.148 488 R HA 0.086 3.818 4.340 -1.013 0.000 0.223 488 R C 1.780 178.059 176.300 -0.034 0.000 1.088 488 R CA 1.133 57.216 56.100 -0.029 0.000 0.985 488 R CB -0.696 29.596 30.300 -0.014 0.000 0.880 488 R HN 1.162 nan 8.270 nan 0.000 0.451 489 G N -0.179 108.602 108.800 -0.032 0.000 2.201 489 G HA2 -0.268 3.084 3.960 -1.013 0.000 0.212 489 G HA3 -0.268 3.084 3.960 -1.013 0.000 0.212 489 G C 0.860 175.756 174.900 -0.007 0.000 0.994 489 G CA 0.622 45.703 45.100 -0.032 0.000 0.644 489 G HN 0.421 nan 8.290 nan 0.000 0.508 490 T N -1.201 113.354 114.554 0.002 0.000 3.022 490 T HA 0.436 4.178 4.350 -1.013 0.000 0.250 490 T C 0.698 175.413 174.700 0.025 0.000 1.060 490 T CA 0.762 62.870 62.100 0.012 0.000 1.013 490 T CB 0.649 69.522 68.868 0.009 0.000 0.982 490 T HN 0.318 nan 8.240 nan 0.000 0.508 491 E N 2.163 122.383 120.200 0.033 0.000 2.418 491 E HA 0.241 3.983 4.350 -1.013 0.000 0.261 491 E C 0.837 177.475 176.600 0.063 0.000 1.070 491 E CA -0.029 56.402 56.400 0.052 0.000 0.931 491 E CB 0.361 30.102 29.700 0.067 0.000 0.954 491 E HN 0.251 nan 8.360 nan 0.000 0.439 492 N N 0.047 118.788 118.700 0.067 0.000 2.415 492 N HA -0.012 4.120 4.740 -1.013 0.000 0.176 492 N C -0.619 174.945 175.510 0.090 0.000 1.042 492 N CA 0.312 53.401 53.050 0.064 0.000 0.902 492 N CB 0.500 39.015 38.487 0.047 0.000 0.986 492 N HN 0.245 nan 8.380 nan 0.000 0.447 493 S N -1.229 114.552 115.700 0.134 0.000 2.541 493 S HA 0.265 4.127 4.470 -1.013 0.000 0.271 493 S C 0.312 175.081 174.600 0.282 0.000 1.133 493 S CA -0.716 57.614 58.200 0.217 0.000 0.876 493 S CB 0.756 64.092 63.200 0.226 0.000 1.105 493 S HN 0.063 nan 8.310 nan 0.000 0.470 494 L N 3.847 125.296 121.223 0.377 0.000 2.127 494 L HA 0.085 3.817 4.340 -1.013 0.000 0.211 494 L C 1.864 178.891 176.870 0.261 0.000 1.089 494 L CA 1.830 56.862 54.840 0.319 0.000 0.757 494 L CB -0.454 41.830 42.059 0.375 0.000 0.899 494 L HN 0.831 nan 8.230 nan 0.000 0.434 495 W N -0.290 121.105 121.300 0.160 0.000 2.392 495 W HA -0.174 3.935 4.660 -0.919 0.000 0.279 495 W C 1.557 178.136 176.519 0.100 0.000 1.225 495 W CA 0.973 58.422 57.345 0.174 0.000 1.233 495 W CB -0.173 29.407 29.460 0.199 0.000 1.122 495 W HN 0.297 nan 8.180 nan 0.000 0.561 496 D N -0.685 119.885 120.400 0.284 0.000 2.355 496 D HA 0.013 4.045 4.640 -1.013 0.000 0.218 496 D C 0.552 176.904 176.300 0.086 0.000 1.004 496 D CA 0.578 54.674 54.000 0.160 0.000 0.880 496 D CB -0.215 40.665 40.800 0.134 0.000 0.911 496 D HN -0.129 nan 8.370 nan 0.000 0.528 497 c N 1.261 119.900 118.600 0.064 0.000 2.536 497 c HA 0.298 4.260 4.570 -1.013 0.000 0.396 497 c C 1.051 175.118 174.090 -0.037 0.000 1.279 497 c CA -0.680 55.656 56.329 0.012 0.000 2.148 497 c CB 0.636 43.151 42.510 0.009 0.000 2.584 497 c HN 0.107 nan 8.230 nan 0.000 0.579 498 S N 3.159 118.836 115.700 -0.038 0.000 2.549 498 S HA 0.310 4.172 4.470 -1.013 0.000 0.286 498 S C 0.014 174.555 174.600 -0.097 0.000 1.314 498 S CA 0.121 58.283 58.200 -0.063 0.000 1.062 498 S CB 0.056 63.231 63.200 -0.043 0.000 0.865 498 S HN 0.836 nan 8.310 nan 0.000 0.498 499 K N 1.922 122.234 120.400 -0.146 0.000 2.642 499 K HA 0.263 3.975 4.320 -1.013 0.000 0.290 499 K C -1.294 175.179 176.600 -0.213 0.000 1.006 499 K CA -0.914 55.259 56.287 -0.190 0.000 0.869 499 K CB 0.814 33.131 32.500 -0.304 0.000 1.499 499 K HN 0.487 nan 8.250 nan 0.000 0.403 500 N N 0.726 119.314 118.700 -0.188 0.000 2.305 500 N HA -0.002 4.130 4.740 -1.013 0.000 0.232 500 N C -0.340 175.010 175.510 -0.266 0.000 1.274 500 N CA 0.289 53.239 53.050 -0.166 0.000 0.870 500 N CB 0.491 38.912 38.487 -0.110 0.000 1.105 500 N HN 0.451 nan 8.380 nan 0.000 0.436 501 S N 0.620 116.216 115.700 -0.173 0.000 2.563 501 S HA -0.081 3.781 4.470 -1.013 0.000 0.284 501 S C -0.261 174.244 174.600 -0.159 0.000 1.331 501 S CA -0.136 57.968 58.200 -0.160 0.000 1.047 501 S CB 0.123 63.312 63.200 -0.019 0.000 0.859 501 S HN 0.335 nan 8.310 nan 0.000 0.514 502 W N 0.919 122.120 121.300 -0.165 0.000 2.295 502 W HA 0.352 4.881 4.660 -0.218 0.000 0.335 502 W C 1.528 178.088 176.519 0.069 0.000 1.351 502 W CA 1.049 58.258 57.345 -0.228 0.000 1.273 502 W CB -0.303 28.748 29.460 -0.682 0.000 1.214 502 W HN 1.039 nan 8.180 nan 0.000 0.563 503 G N 2.286 111.390 108.800 0.506 0.000 2.175 503 G HA2 -0.394 2.958 3.960 -1.013 0.000 0.265 503 G HA3 -0.394 2.958 3.960 -1.013 0.000 0.265 503 G C 0.043 175.143 174.900 0.333 0.000 0.979 503 G CA 0.171 45.599 45.100 0.546 0.000 0.663 503 G HN 0.552 nan 8.290 nan 0.000 0.533 504 N N 0.804 119.622 118.700 0.197 0.000 2.462 504 N HA 0.535 4.667 4.740 -1.013 0.000 0.242 504 N C -0.133 175.431 175.510 0.091 0.000 1.010 504 N CA -0.141 52.955 53.050 0.077 0.000 0.939 504 N CB 0.214 38.716 38.487 0.026 0.000 1.127 504 N HN 0.801 nan 8.380 nan 0.000 0.509 505 H N -0.173 118.893 119.070 -0.008 0.000 3.014 505 H HA 0.422 4.361 4.556 -1.027 0.000 0.337 505 H C -0.926 174.380 175.328 -0.036 0.000 1.320 505 H CA -0.992 55.035 56.048 -0.035 0.000 1.128 505 H CB 0.523 30.251 29.762 -0.056 0.000 1.862 505 H HN 0.276 nan 8.280 nan 0.000 0.536 506 N N 0.835 119.550 118.700 0.025 0.000 2.416 506 N HA 0.204 4.336 4.740 -1.013 0.000 0.267 506 N C -1.144 174.423 175.510 0.096 0.000 1.294 506 N CA -0.208 52.833 53.050 -0.015 0.000 0.891 506 N CB -0.428 38.041 38.487 -0.029 0.000 1.238 506 N HN 0.530 nan 8.380 nan 0.000 0.508 507 c N -0.043 118.750 118.600 0.321 0.000 2.407 507 c HA 0.831 4.793 4.570 -1.013 0.000 0.366 507 c C 0.783 174.883 174.090 0.016 0.000 1.213 507 c CA -0.880 55.511 56.329 0.104 0.000 2.011 507 c CB 1.456 43.946 42.510 -0.034 0.000 2.306 507 c HN 0.328 nan 8.230 nan 0.000 0.527 508 V N -0.800 119.073 119.914 -0.068 0.000 3.103 508 V HA 0.488 4.000 4.120 -1.013 0.000 0.318 508 V C 0.858 176.854 176.094 -0.164 0.000 1.114 508 V CA -0.362 61.878 62.300 -0.100 0.000 1.020 508 V CB 0.950 32.760 31.823 -0.021 0.000 1.085 508 V HN 0.884 nan 8.190 nan 0.000 0.446 509 H N 0.887 119.914 119.070 -0.072 0.000 2.491 509 H HA -0.040 3.909 4.556 -1.011 0.000 0.290 509 H C 1.717 177.006 175.328 -0.064 0.000 1.050 509 H CA 1.922 57.919 56.048 -0.084 0.000 1.309 509 H CB -0.011 29.706 29.762 -0.076 0.000 1.392 509 H HN 0.733 nan 8.280 nan 0.000 0.554 510 N N 1.201 119.929 118.700 0.048 0.000 2.192 510 N HA -0.145 3.987 4.740 -1.013 0.000 0.188 510 N C 1.327 176.831 175.510 -0.011 0.000 1.013 510 N CA 0.939 53.994 53.050 0.009 0.000 0.863 510 N CB -0.212 38.273 38.487 -0.004 0.000 0.990 510 N HN 0.585 nan 8.380 nan 0.000 0.430 511 E N 0.273 120.453 120.200 -0.034 0.000 2.489 511 E HA 0.015 3.757 4.350 -1.013 0.000 0.193 511 E C -0.603 175.940 176.600 -0.095 0.000 1.057 511 E CA -0.177 56.190 56.400 -0.056 0.000 0.866 511 E CB 0.074 29.737 29.700 -0.061 0.000 0.916 511 E HN 0.272 nan 8.360 nan 0.000 0.500 512 D N 1.917 122.269 120.400 -0.079 0.000 2.520 512 D HA 0.030 4.062 4.640 -1.013 0.000 0.243 512 D C 0.030 176.234 176.300 -0.160 0.000 1.160 512 D CA 0.310 54.239 54.000 -0.118 0.000 0.877 512 D CB 0.612 41.407 40.800 -0.007 0.000 1.150 512 D HN 0.117 nan 8.370 nan 0.000 0.494 513 A N 2.429 125.018 122.820 -0.384 0.000 2.445 513 A HA 0.569 4.282 4.320 -1.013 0.000 0.242 513 A C 0.826 178.114 177.584 -0.495 0.000 1.075 513 A CA 0.265 51.944 52.037 -0.598 0.000 0.777 513 A CB 0.597 18.667 19.000 -1.550 0.000 1.013 513 A HN 0.542 nan 8.150 nan 0.000 0.493 514 G N -1.183 107.445 108.800 -0.287 0.000 3.042 514 G HA2 0.732 4.084 3.960 -1.013 0.000 0.278 514 G HA3 0.732 4.084 3.960 -1.013 0.000 0.278 514 G C -0.710 174.162 174.900 -0.047 0.000 1.371 514 G CA 0.054 44.966 45.100 -0.313 0.000 1.009 514 G HN 1.966 nan 8.290 nan 0.000 0.523 515 V N -2.712 117.138 119.914 -0.106 0.000 2.971 515 V HA 0.822 4.334 4.120 -1.013 0.000 0.309 515 V C -1.095 174.971 176.094 -0.045 0.000 1.130 515 V CA -1.039 61.274 62.300 0.023 0.000 0.964 515 V CB 1.855 33.729 31.823 0.085 0.000 1.029 515 V HN 0.878 nan 8.190 nan 0.000 0.427 516 E N 2.498 122.681 120.200 -0.029 0.000 2.141 516 E HA 0.573 4.315 4.350 -1.013 0.000 0.259 516 E C -0.918 175.599 176.600 -0.139 0.000 0.883 516 E CA -0.425 55.931 56.400 -0.073 0.000 0.744 516 E CB 1.246 30.933 29.700 -0.020 0.000 1.150 516 E HN 0.992 nan 8.360 nan 0.000 0.420 517 c N 2.869 121.278 118.600 -0.318 0.000 2.351 517 c HA 0.810 4.772 4.570 -1.013 0.000 0.359 517 c C 0.305 174.143 174.090 -0.421 0.000 1.193 517 c CA -0.502 55.519 56.329 -0.514 0.000 2.270 517 c CB 0.613 42.360 42.510 -1.272 0.000 2.369 517 c HN 0.857 nan 8.230 nan 0.000 0.553 518 S N 0.000 115.594 115.700 -0.177 0.000 2.498 518 S HA 0.000 3.862 4.470 -1.013 0.000 0.327 518 S CA 0.000 58.235 58.200 0.058 0.000 1.107 518 S CB 0.000 63.220 63.200 0.033 0.000 0.593 518 S HN 0.000 nan 8.310 nan 0.000 0.517