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 2oya_1_A DATA FIRST_RESID 417 DATA SEQUENCE APLAQRVRIM GGTNRGRAEV YYNNEWGTIc DDDWDNNDAT VFcRMLGYSR DATA SEQUENCE GRALSSYGGG SGNIWLDNVN cRGTENSLWD cSKNSWGNHN cVHNEDAGVE DATA SEQUENCE cS 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 417 A HA 0.000 nan 4.320 nan 0.000 0.244 417 A C 0.000 177.578 177.584 -0.009 0.000 1.274 417 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 417 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 418 P HA 0.300 nan 4.420 nan 0.000 0.269 418 P C 1.030 178.325 177.300 -0.007 0.000 1.217 418 P CA -0.404 62.692 63.100 -0.007 0.000 0.783 418 P CB 0.407 32.103 31.700 -0.007 0.000 0.898 419 L N 0.644 121.864 121.223 -0.005 0.000 2.129 419 L HA -0.247 3.769 4.340 -0.539 0.000 0.212 419 L C 2.425 179.292 176.870 -0.004 0.000 1.087 419 L CA 1.824 56.661 54.840 -0.004 0.000 0.757 419 L CB -0.948 41.109 42.059 -0.003 0.000 0.896 419 L HN 0.474 nan 8.230 nan 0.000 0.434 420 A N -0.569 122.249 122.820 -0.005 0.000 2.076 420 A HA -0.229 3.768 4.320 -0.539 0.000 0.220 420 A C 2.040 179.619 177.584 -0.007 0.000 1.160 420 A CA 1.469 53.504 52.037 -0.005 0.000 0.653 420 A CB -0.321 18.677 19.000 -0.004 0.000 0.801 420 A HN 0.563 nan 8.150 nan 0.000 0.455 421 Q N -1.446 118.348 119.800 -0.010 0.000 2.280 421 Q HA 0.171 4.188 4.340 -0.539 0.000 0.201 421 Q C 0.862 176.854 176.000 -0.013 0.000 0.890 421 Q CA -0.036 55.759 55.803 -0.014 0.000 0.947 421 Q CB 0.422 29.151 28.738 -0.016 0.000 1.081 421 Q HN 0.574 nan 8.270 nan 0.000 0.502 422 R N 0.402 120.897 120.500 -0.009 0.000 2.546 422 R HA 0.154 4.171 4.340 -0.539 0.000 0.320 422 R C -0.243 176.054 176.300 -0.006 0.000 1.021 422 R CA -0.019 56.076 56.100 -0.008 0.000 1.088 422 R CB 0.982 31.278 30.300 -0.006 0.000 1.278 422 R HN -0.013 nan 8.270 nan 0.000 0.557 423 V N -1.599 118.312 119.914 -0.006 0.000 2.962 423 V HA 0.724 4.521 4.120 -0.539 0.000 0.313 423 V C -0.656 175.435 176.094 -0.005 0.000 1.099 423 V CA -1.257 61.041 62.300 -0.003 0.000 0.971 423 V CB 2.143 33.967 31.823 0.001 0.000 1.028 423 V HN 0.286 nan 8.190 nan 0.000 0.430 424 R N 2.478 122.978 120.500 -0.001 0.000 2.716 424 R HA 0.754 4.771 4.340 -0.539 0.000 0.271 424 R C -2.033 174.273 176.300 0.011 0.000 1.028 424 R CA -1.004 55.095 56.100 -0.002 0.000 0.883 424 R CB 2.092 32.383 30.300 -0.016 0.000 1.250 424 R HN 0.675 nan 8.270 nan 0.000 0.465 425 I N 2.347 122.930 120.570 0.022 0.000 2.362 425 I HA 0.391 4.237 4.170 -0.539 0.000 0.289 425 I C -0.417 175.730 176.117 0.051 0.000 0.994 425 I CA -0.969 60.357 61.300 0.042 0.000 1.158 425 I CB 1.813 39.851 38.000 0.064 0.000 1.315 425 I HN 0.394 nan 8.210 nan 0.000 0.451 426 M N 3.284 122.911 119.600 0.045 0.000 2.602 426 M HA 0.423 4.580 4.480 -0.539 0.000 0.312 426 M C 0.783 177.116 176.300 0.055 0.000 1.181 426 M CA -0.660 54.668 55.300 0.047 0.000 0.910 426 M CB 1.441 34.056 32.600 0.026 0.000 1.723 426 M HN 0.797 nan 8.290 nan 0.000 0.459 427 G N 1.346 110.183 108.800 0.062 0.000 2.249 427 G HA2 -0.122 3.515 3.960 -0.539 0.000 0.273 427 G HA3 -0.122 3.515 3.960 -0.539 0.000 0.273 427 G C 0.234 175.167 174.900 0.056 0.000 1.036 427 G CA 0.557 45.689 45.100 0.054 0.000 0.824 427 G HN 1.164 nan 8.290 nan 0.000 0.504 428 G N -1.671 107.173 108.800 0.074 0.000 3.214 428 G HA2 0.966 4.603 3.960 -0.539 0.000 0.188 428 G HA3 0.966 4.603 3.960 -0.539 0.000 0.188 428 G C -0.218 174.717 174.900 0.058 0.000 1.126 428 G CA 0.804 45.940 45.100 0.059 0.000 0.796 428 G HN 1.493 nan 8.290 nan 0.000 0.631 429 T N -1.596 112.979 114.554 0.035 0.000 2.912 429 T HA 0.583 4.609 4.350 -0.539 0.000 0.299 429 T C -1.393 173.287 174.700 -0.034 0.000 1.052 429 T CA -0.849 61.243 62.100 -0.014 0.000 0.996 429 T CB 2.190 71.050 68.868 -0.014 0.000 1.070 429 T HN 0.435 nan 8.240 nan 0.000 0.465 430 N N 1.479 120.092 118.700 -0.145 0.000 2.476 430 N HA 0.367 4.784 4.740 -0.539 0.000 0.257 430 N C -0.899 174.535 175.510 -0.126 0.000 0.970 430 N CA -0.662 52.313 53.050 -0.124 0.000 0.938 430 N CB 1.268 39.649 38.487 -0.177 0.000 1.144 430 N HN 0.777 nan 8.380 nan 0.000 0.500 431 R N 2.655 123.118 120.500 -0.062 0.000 2.534 431 R HA 0.754 4.771 4.340 -0.539 0.000 0.301 431 R C -0.516 175.721 176.300 -0.105 0.000 0.961 431 R CA -0.576 55.489 56.100 -0.058 0.000 0.871 431 R CB 0.950 31.259 30.300 0.015 0.000 1.170 431 R HN 0.663 nan 8.270 nan 0.000 0.446 432 G N 2.429 111.042 108.800 -0.313 0.000 2.323 432 G HA2 0.082 3.719 3.960 -0.539 0.000 0.291 432 G HA3 0.082 3.719 3.960 -0.539 0.000 0.291 432 G C -1.784 172.481 174.900 -1.059 0.000 1.278 432 G CA -1.035 43.675 45.100 -0.651 0.000 0.860 432 G HN 0.585 nan 8.290 nan 0.000 0.504 433 R N 0.232 120.164 120.500 -0.947 0.000 2.438 433 R HA 0.592 4.609 4.340 -0.539 0.000 0.287 433 R C 0.380 176.445 176.300 -0.391 0.000 1.077 433 R CA 0.237 55.957 56.100 -0.634 0.000 1.034 433 R CB 0.723 30.862 30.300 -0.269 0.000 0.993 433 R HN 0.907 nan 8.270 nan 0.000 0.459 434 A N 4.757 127.287 122.820 -0.484 0.000 2.354 434 A HA 0.214 4.210 4.320 -0.539 0.000 0.281 434 A C -0.585 176.901 177.584 -0.164 0.000 1.174 434 A CA -0.229 51.457 52.037 -0.586 0.000 0.828 434 A CB 0.339 18.603 19.000 -1.226 0.000 1.099 434 A HN 0.852 nan 8.150 nan 0.000 0.516 435 E N 0.837 121.168 120.200 0.219 0.000 2.277 435 E HA 0.602 4.629 4.350 -0.539 0.000 0.266 435 E C -1.448 175.621 176.600 0.782 0.000 0.901 435 E CA -0.820 55.823 56.400 0.405 0.000 0.782 435 E CB 2.539 32.417 29.700 0.296 0.000 1.228 435 E HN 0.426 nan 8.360 nan 0.000 0.424 436 V N 2.420 122.850 119.914 0.860 0.000 2.841 436 V HA 0.348 4.145 4.120 -0.539 0.000 0.310 436 V C -1.926 174.623 176.094 0.758 0.000 1.090 436 V CA -0.630 62.192 62.300 0.870 0.000 0.930 436 V CB 1.643 33.873 31.823 0.677 0.000 1.014 436 V HN 0.696 nan 8.190 nan 0.000 0.425 437 Y N 6.947 127.367 120.300 0.199 0.000 2.385 437 Y HA 0.666 4.885 4.550 -0.551 0.000 0.341 437 Y C -1.059 174.793 175.900 -0.080 0.000 0.965 437 Y CA -0.363 57.530 58.100 -0.344 0.000 1.180 437 Y CB 1.075 38.880 38.460 -1.092 0.000 1.139 437 Y HN 0.729 nan 8.280 nan 0.000 0.502 438 Y N 5.508 125.368 120.300 -0.733 0.000 2.504 438 Y HA 0.265 4.498 4.550 -0.529 0.000 0.344 438 Y C 0.178 175.443 175.900 -1.057 0.000 1.023 438 Y CA -1.423 56.053 58.100 -1.040 0.000 1.020 438 Y CB 1.221 38.707 38.460 -1.624 0.000 1.282 438 Y HN 0.693 nan 8.280 nan 0.000 0.454 439 N N 4.268 122.131 118.700 -1.396 0.000 2.716 439 N HA -0.287 4.130 4.740 -0.539 0.000 0.250 439 N C -0.628 174.572 175.510 -0.516 0.000 1.033 439 N CA 1.620 54.142 53.050 -0.880 0.000 0.727 439 N CB -1.098 36.942 38.487 -0.745 0.000 0.950 439 N HN 0.809 nan 8.380 nan 0.000 0.541 440 N N -1.963 116.324 118.700 -0.689 0.000 2.782 440 N HA -0.213 4.204 4.740 -0.539 0.000 0.251 440 N C -1.116 174.050 175.510 -0.573 0.000 1.101 440 N CA 1.565 54.262 53.050 -0.588 0.000 0.764 440 N CB -1.081 37.301 38.487 -0.175 0.000 1.122 440 N HN 0.764 nan 8.380 nan 0.000 0.561 441 E N -0.980 118.792 120.200 -0.714 0.000 2.331 441 E HA 0.262 4.289 4.350 -0.539 0.000 0.275 441 E C -0.767 175.817 176.600 -0.027 0.000 0.895 441 E CA -0.672 55.638 56.400 -0.149 0.000 0.753 441 E CB 1.067 30.897 29.700 0.216 0.000 1.216 441 E HN 0.083 nan 8.360 nan 0.000 0.434 442 W N 1.325 122.838 121.300 0.355 0.000 2.251 442 W HA 0.412 4.724 4.660 -0.581 0.000 0.327 442 W C 0.852 177.551 176.519 0.300 0.000 1.361 442 W CA 0.255 57.858 57.345 0.431 0.000 1.234 442 W CB 0.874 30.544 29.460 0.350 0.000 1.212 442 W HN 0.537 nan 8.180 nan 0.000 0.557 443 G N 1.068 110.234 108.800 0.610 0.000 2.766 443 G HA2 0.674 4.311 3.960 -0.539 0.000 0.288 443 G HA3 0.674 4.311 3.960 -0.539 0.000 0.288 443 G C -0.812 174.242 174.900 0.257 0.000 1.408 443 G CA -0.818 44.349 45.100 0.112 0.000 0.852 443 G HN 0.393 nan 8.290 nan 0.000 0.487 444 T N -2.446 112.145 114.554 0.061 0.000 2.919 444 T HA 0.766 4.793 4.350 -0.539 0.000 0.282 444 T C -0.366 174.287 174.700 -0.078 0.000 1.020 444 T CA -0.743 61.374 62.100 0.029 0.000 0.994 444 T CB 1.588 70.480 68.868 0.041 0.000 1.180 444 T HN 0.399 nan 8.240 nan 0.000 0.566 445 I N 0.754 121.192 120.570 -0.220 0.000 2.439 445 I HA 0.325 4.172 4.170 -0.539 0.000 0.285 445 I C 0.360 176.241 176.117 -0.393 0.000 1.021 445 I CA -0.951 60.145 61.300 -0.341 0.000 1.091 445 I CB 1.513 39.160 38.000 -0.589 0.000 1.242 445 I HN 0.843 nan 8.210 nan 0.000 0.439 446 c N 5.615 124.033 118.600 -0.303 0.000 2.657 446 c HA 0.017 4.263 4.570 -0.539 0.000 0.420 446 c C 1.634 175.595 174.090 -0.214 0.000 1.323 446 c CA -0.093 56.090 56.329 -0.244 0.000 1.894 446 c CB -0.105 42.302 42.510 -0.172 0.000 2.681 446 c HN 0.933 nan 8.230 nan 0.000 0.613 447 D N 2.098 122.403 120.400 -0.159 0.000 2.349 447 D HA -0.014 4.302 4.640 -0.539 0.000 0.224 447 D C 0.226 176.569 176.300 0.072 0.000 1.029 447 D CA 0.137 54.101 54.000 -0.060 0.000 0.879 447 D CB -0.530 40.246 40.800 -0.040 0.000 0.906 447 D HN 0.604 nan 8.370 nan 0.000 0.528 448 D N 1.342 121.759 120.400 0.028 0.000 2.412 448 D HA 0.029 4.346 4.640 -0.539 0.000 0.257 448 D C 0.133 176.482 176.300 0.082 0.000 1.217 448 D CA 0.346 54.372 54.000 0.043 0.000 0.897 448 D CB 0.231 41.039 40.800 0.013 0.000 1.132 448 D HN -0.047 nan 8.370 nan 0.000 0.493 449 D N 1.845 122.295 120.400 0.083 0.000 3.077 449 D HA -0.229 4.088 4.640 -0.539 0.000 0.212 449 D C -0.260 176.113 176.300 0.121 0.000 1.125 449 D CA 0.408 54.453 54.000 0.074 0.000 0.970 449 D CB -1.504 39.321 40.800 0.042 0.000 1.110 449 D HN 0.609 nan 8.370 nan 0.000 0.419 450 W N 2.726 124.002 121.300 -0.041 0.000 2.419 450 W HA 0.298 4.904 4.660 -0.089 0.000 0.312 450 W C -0.025 176.475 176.519 -0.032 0.000 1.323 450 W CA 0.323 57.642 57.345 -0.044 0.000 1.293 450 W CB 0.406 29.831 29.460 -0.058 0.000 1.324 450 W HN 0.051 nan 8.180 nan 0.000 0.512 451 D N 2.914 123.052 120.400 -0.437 0.000 2.714 451 D HA 0.182 4.499 4.640 -0.539 0.000 0.278 451 D C 0.592 176.622 176.300 -0.450 0.000 1.102 451 D CA -0.580 53.226 54.000 -0.322 0.000 1.108 451 D CB 0.163 40.864 40.800 -0.164 0.000 1.444 451 D HN 0.176 nan 8.370 nan 0.000 0.568 452 N N -0.302 118.247 118.700 -0.252 0.000 2.205 452 N HA -0.123 4.293 4.740 -0.539 0.000 0.186 452 N C 1.012 176.393 175.510 -0.216 0.000 1.015 452 N CA 0.758 53.684 53.050 -0.207 0.000 0.862 452 N CB -0.397 38.025 38.487 -0.109 0.000 0.986 452 N HN 0.379 nan 8.380 nan 0.000 0.429 453 N N 1.310 119.886 118.700 -0.207 0.000 2.142 453 N HA -0.099 4.317 4.740 -0.539 0.000 0.186 453 N C 1.010 176.385 175.510 -0.224 0.000 1.023 453 N CA 0.912 53.864 53.050 -0.162 0.000 0.852 453 N CB -0.356 38.060 38.487 -0.119 0.000 0.998 453 N HN 0.291 nan 8.380 nan 0.000 0.424 454 D N 1.035 121.190 120.400 -0.408 0.000 2.097 454 D HA -0.072 4.245 4.640 -0.539 0.000 0.195 454 D C 1.835 177.757 176.300 -0.631 0.000 0.989 454 D CA 1.129 54.770 54.000 -0.599 0.000 0.827 454 D CB -0.356 39.782 40.800 -1.103 0.000 0.966 454 D HN 0.210 nan 8.370 nan 0.000 0.456 455 A N 0.601 122.970 122.820 -0.751 0.000 1.908 455 A HA -0.182 3.815 4.320 -0.539 0.000 0.218 455 A C 2.402 179.989 177.584 0.006 0.000 1.181 455 A CA 2.206 54.065 52.037 -0.297 0.000 0.627 455 A CB -0.961 17.896 19.000 -0.238 0.000 0.818 455 A HN 0.218 nan 8.150 nan 0.000 0.445 456 T N -0.375 114.149 114.554 -0.049 0.000 2.746 456 T HA -0.107 3.919 4.350 -0.539 0.000 0.267 456 T C 1.890 176.642 174.700 0.087 0.000 1.039 456 T CA 1.548 63.667 62.100 0.032 0.000 1.142 456 T CB -0.413 68.454 68.868 -0.003 0.000 0.866 456 T HN 0.170 nan 8.240 nan 0.000 0.444 457 V N 1.121 121.075 119.914 0.066 0.000 2.295 457 V HA -0.135 3.662 4.120 -0.539 0.000 0.246 457 V C 1.955 178.178 176.094 0.214 0.000 1.049 457 V CA 1.717 64.089 62.300 0.120 0.000 1.024 457 V CB -0.761 31.123 31.823 0.102 0.000 0.648 457 V HN 0.457 nan 8.190 nan 0.000 0.447 458 F N 0.570 120.606 119.950 0.144 0.000 2.095 458 F HA -0.261 4.027 4.527 -0.398 0.000 0.298 458 F C 2.458 178.390 175.800 0.220 0.000 1.104 458 F CA 2.198 60.348 58.000 0.250 0.000 1.232 458 F CB -0.533 38.692 39.000 0.374 0.000 0.987 458 F HN 0.150 nan 8.300 nan 0.000 0.475 459 c N 0.741 119.585 118.600 0.408 0.000 2.425 459 c HA -0.124 4.122 4.570 -0.539 0.000 0.277 459 c C 2.804 177.047 174.090 0.254 0.000 1.280 459 c CA 1.196 57.719 56.329 0.323 0.000 1.744 459 c CB -1.428 41.238 42.510 0.259 0.000 1.989 459 c HN 0.534 nan 8.230 nan 0.000 0.491 460 R N 0.768 121.370 120.500 0.171 0.000 2.105 460 R HA -0.145 3.871 4.340 -0.539 0.000 0.239 460 R C 2.111 178.447 176.300 0.060 0.000 1.135 460 R CA 1.674 57.840 56.100 0.110 0.000 0.967 460 R CB -0.313 30.039 30.300 0.087 0.000 0.861 460 R HN 0.491 nan 8.270 nan 0.000 0.442 461 M N 0.282 119.902 119.600 0.034 0.000 2.202 461 M HA -0.168 3.989 4.480 -0.539 0.000 0.262 461 M C 1.692 177.972 176.300 -0.033 0.000 1.063 461 M CA 1.445 56.736 55.300 -0.015 0.000 1.097 461 M CB -0.021 32.549 32.600 -0.050 0.000 1.382 461 M HN 0.203 nan 8.290 nan 0.000 0.413 462 L N -0.810 120.412 121.223 -0.003 0.000 2.592 462 L HA 0.201 4.218 4.340 -0.539 0.000 0.227 462 L C 1.274 178.083 176.870 -0.101 0.000 1.127 462 L CA 0.166 55.019 54.840 0.022 0.000 0.884 462 L CB -0.221 41.952 42.059 0.190 0.000 1.065 462 L HN 0.603 nan 8.230 nan 0.000 0.457 463 G N -1.330 107.421 108.800 -0.082 0.000 2.157 463 G HA2 -0.298 3.339 3.960 -0.539 0.000 0.239 463 G HA3 -0.298 3.339 3.960 -0.539 0.000 0.239 463 G C 0.026 174.794 174.900 -0.221 0.000 0.982 463 G CA -0.411 44.588 45.100 -0.167 0.000 0.650 463 G HN 0.250 nan 8.290 nan 0.000 0.527 464 Y N 0.803 121.116 120.300 0.023 0.000 2.298 464 Y HA 0.442 4.668 4.550 -0.540 0.000 0.329 464 Y C 1.906 177.825 175.900 0.032 0.000 1.293 464 Y CA 0.308 58.428 58.100 0.034 0.000 1.388 464 Y CB 1.298 39.791 38.460 0.054 0.000 1.309 464 Y HN 0.238 nan 8.280 nan 0.000 0.544 465 S N -0.021 115.800 115.700 0.202 0.000 2.502 465 S HA 0.255 4.402 4.470 -0.539 0.000 0.215 465 S C 0.404 175.066 174.600 0.103 0.000 1.009 465 S CA -0.247 58.023 58.200 0.116 0.000 0.908 465 S CB 0.310 63.557 63.200 0.077 0.000 0.801 465 S HN 0.680 nan 8.310 nan 0.000 0.505 466 R N -0.414 120.157 120.500 0.118 0.000 2.698 466 R HA 0.596 4.613 4.340 -0.539 0.000 0.275 466 R C -1.270 175.069 176.300 0.064 0.000 1.001 466 R CA -0.376 55.767 56.100 0.071 0.000 0.896 466 R CB 1.756 32.083 30.300 0.046 0.000 1.218 466 R HN 0.290 nan 8.270 nan 0.000 0.462 467 G N 2.392 111.215 108.800 0.039 0.000 2.542 467 G HA2 0.520 4.157 3.960 -0.539 0.000 0.311 467 G HA3 0.520 4.157 3.960 -0.539 0.000 0.311 467 G C -1.251 173.641 174.900 -0.013 0.000 1.298 467 G CA -0.697 44.419 45.100 0.027 0.000 0.973 467 G HN 0.447 nan 8.290 nan 0.000 0.487 468 R N 0.603 121.098 120.500 -0.008 0.000 2.445 468 R HA 0.617 4.634 4.340 -0.539 0.000 0.308 468 R C 0.063 176.368 176.300 0.008 0.000 0.961 468 R CA -0.598 55.493 56.100 -0.016 0.000 0.862 468 R CB 2.196 32.496 30.300 0.001 0.000 1.144 468 R HN 0.638 nan 8.270 nan 0.000 0.447 469 A N 4.430 127.234 122.820 -0.028 0.000 2.409 469 A HA 0.331 4.327 4.320 -0.539 0.000 0.262 469 A C -0.215 177.468 177.584 0.166 0.000 1.113 469 A CA -0.258 51.820 52.037 0.069 0.000 0.790 469 A CB 0.152 19.081 19.000 -0.119 0.000 1.046 469 A HN 0.617 nan 8.150 nan 0.000 0.496 470 L N 2.883 124.260 121.223 0.257 0.000 2.298 470 L HA 0.364 4.381 4.340 -0.539 0.000 0.284 470 L C 0.638 177.631 176.870 0.204 0.000 1.013 470 L CA -0.362 54.598 54.840 0.200 0.000 0.824 470 L CB 1.592 43.784 42.059 0.221 0.000 1.221 470 L HN 0.704 nan 8.230 nan 0.000 0.418 471 S N 1.502 117.294 115.700 0.153 0.000 2.565 471 S HA 0.193 4.340 4.470 -0.539 0.000 0.276 471 S C 0.783 175.423 174.600 0.067 0.000 1.326 471 S CA -0.178 58.089 58.200 0.112 0.000 1.045 471 S CB 0.558 63.810 63.200 0.086 0.000 0.918 471 S HN 0.728 nan 8.310 nan 0.000 0.505 472 S N 2.725 118.444 115.700 0.032 0.000 3.559 472 S HA -0.208 3.939 4.470 -0.539 0.000 0.369 472 S C 0.263 174.874 174.600 0.018 0.000 0.987 472 S CA 1.037 59.242 58.200 0.008 0.000 1.187 472 S CB -2.129 61.066 63.200 -0.008 0.000 0.914 472 S HN 0.845 nan 8.310 nan 0.000 0.480 473 Y N 1.693 121.954 120.300 -0.065 0.000 2.181 473 Y HA 0.166 4.405 4.550 -0.518 0.000 0.288 473 Y C 1.618 177.485 175.900 -0.054 0.000 1.146 473 Y CA 2.430 60.495 58.100 -0.058 0.000 1.164 473 Y CB -0.411 38.001 38.460 -0.080 0.000 0.982 473 Y HN 0.907 nan 8.280 nan 0.000 0.515 474 G N -1.312 107.562 108.800 0.123 0.000 2.750 474 G HA2 0.094 3.731 3.960 -0.539 0.000 0.228 474 G HA3 0.094 3.731 3.960 -0.539 0.000 0.228 474 G C 0.701 175.669 174.900 0.113 0.000 1.367 474 G CA 0.004 45.142 45.100 0.064 0.000 0.871 474 G HN 1.413 nan 8.290 nan 0.000 0.560 475 G N -2.114 106.717 108.800 0.051 0.000 2.175 475 G HA2 0.266 3.903 3.960 -0.539 0.000 0.244 475 G HA3 0.266 3.903 3.960 -0.539 0.000 0.244 475 G C 1.649 176.530 174.900 -0.032 0.000 0.982 475 G CA 1.127 46.239 45.100 0.020 0.000 0.641 475 G HN 2.468 nan 8.290 nan 0.000 0.527 476 G N -0.311 108.463 108.800 -0.045 0.000 2.563 476 G HA2 0.791 4.427 3.960 -0.539 0.000 0.283 476 G HA3 0.791 4.427 3.960 -0.539 0.000 0.283 476 G C 0.315 174.790 174.900 -0.709 0.000 1.309 476 G CA 0.980 45.959 45.100 -0.201 0.000 1.022 476 G HN 1.785 nan 8.290 nan 0.000 0.501 477 S N -2.597 112.621 115.700 -0.802 0.000 2.688 477 S HA 0.827 4.974 4.470 -0.539 0.000 0.275 477 S C 0.445 174.780 174.600 -0.442 0.000 1.175 477 S CA 0.505 58.186 58.200 -0.865 0.000 0.818 477 S CB 1.182 64.179 63.200 -0.339 0.000 1.157 477 S HN 2.576 nan 8.310 nan 0.000 0.482 478 G N 1.618 110.323 108.800 -0.158 0.000 2.552 478 G HA2 -0.218 3.419 3.960 -0.539 0.000 0.265 478 G HA3 -0.218 3.419 3.960 -0.539 0.000 0.265 478 G C -0.572 174.323 174.900 -0.009 0.000 1.234 478 G CA -0.063 45.011 45.100 -0.042 0.000 0.944 478 G HN 1.042 nan 8.290 nan 0.000 0.568 479 N N 0.564 119.098 118.700 -0.276 0.000 2.492 479 N HA 0.244 4.661 4.740 -0.539 0.000 0.262 479 N C 0.229 175.404 175.510 -0.557 0.000 1.202 479 N CA 0.357 53.032 53.050 -0.626 0.000 0.926 479 N CB 0.643 38.182 38.487 -1.580 0.000 1.078 479 N HN 0.451 nan 8.380 nan 0.000 0.454 480 I N 1.988 122.223 120.570 -0.558 0.000 2.291 480 I HA 0.115 3.962 4.170 -0.539 0.000 0.290 480 I C 0.729 176.660 176.117 -0.311 0.000 1.050 480 I CA -0.416 60.549 61.300 -0.558 0.000 1.245 480 I CB 0.494 37.886 38.000 -1.012 0.000 1.405 480 I HN 0.570 nan 8.210 nan 0.000 0.478 481 W N 5.291 126.557 121.300 -0.057 0.000 2.523 481 W HA 0.185 4.496 4.660 -0.581 0.000 0.278 481 W C 0.424 176.848 176.519 -0.159 0.000 1.236 481 W CA -0.225 57.117 57.345 -0.005 0.000 1.306 481 W CB 0.361 29.912 29.460 0.151 0.000 1.101 481 W HN 0.294 nan 8.180 nan 0.000 0.577 482 L N 0.545 121.758 121.223 -0.016 0.000 2.354 482 L HA 0.472 4.489 4.340 -0.539 0.000 0.269 482 L C -1.018 175.750 176.870 -0.170 0.000 1.005 482 L CA -0.841 53.859 54.840 -0.234 0.000 0.819 482 L CB 1.893 43.752 42.059 -0.333 0.000 1.311 482 L HN -0.336 nan 8.230 nan 0.000 0.423 483 D N 0.485 120.795 120.400 -0.150 0.000 2.655 483 D HA 0.260 4.577 4.640 -0.539 0.000 0.229 483 D C -0.716 175.546 176.300 -0.063 0.000 1.229 483 D CA -0.498 53.455 54.000 -0.078 0.000 0.807 483 D CB 1.482 42.273 40.800 -0.016 0.000 1.514 483 D HN 0.554 nan 8.370 nan 0.000 0.444 484 N N 0.246 118.936 118.700 -0.015 0.000 2.727 484 N HA -0.164 4.252 4.740 -0.539 0.000 0.249 484 N C -0.530 174.976 175.510 -0.006 0.000 1.048 484 N CA 0.497 53.546 53.050 -0.002 0.000 0.714 484 N CB -0.882 37.594 38.487 -0.020 0.000 0.959 484 N HN 0.155 nan 8.380 nan 0.000 0.544 485 V N 0.531 120.472 119.914 0.045 0.000 2.529 485 V HA 0.064 3.861 4.120 -0.539 0.000 0.292 485 V C 0.858 176.967 176.094 0.025 0.000 1.028 485 V CA 0.199 62.529 62.300 0.050 0.000 1.074 485 V CB 1.102 33.053 31.823 0.213 0.000 0.958 485 V HN 0.422 nan 8.190 nan 0.000 0.481 486 N N 3.641 122.332 118.700 -0.015 0.000 2.791 486 N HA 0.288 4.705 4.740 -0.539 0.000 0.265 486 N C -0.654 174.837 175.510 -0.031 0.000 1.580 486 N CA -0.326 52.707 53.050 -0.028 0.000 0.809 486 N CB 0.477 38.950 38.487 -0.023 0.000 1.178 486 N HN 0.672 nan 8.380 nan 0.000 0.499 487 c N 0.954 119.527 118.600 -0.045 0.000 2.604 487 c HA 0.264 4.511 4.570 -0.539 0.000 0.396 487 c C 2.069 176.138 174.090 -0.035 0.000 1.282 487 c CA -0.481 55.830 56.329 -0.031 0.000 2.292 487 c CB 0.497 42.985 42.510 -0.038 0.000 2.633 487 c HN 0.603 nan 8.230 nan 0.000 0.620 488 R N 1.083 121.573 120.500 -0.015 0.000 2.115 488 R HA 0.120 4.137 4.340 -0.539 0.000 0.226 488 R C 1.775 178.063 176.300 -0.021 0.000 1.100 488 R CA 1.229 57.321 56.100 -0.015 0.000 0.980 488 R CB -0.141 30.159 30.300 -0.001 0.000 0.875 488 R HN 1.117 nan 8.270 nan 0.000 0.445 489 G N -0.348 108.441 108.800 -0.019 0.000 2.231 489 G HA2 -0.260 3.377 3.960 -0.539 0.000 0.206 489 G HA3 -0.260 3.377 3.960 -0.539 0.000 0.206 489 G C 0.938 175.839 174.900 0.002 0.000 0.996 489 G CA 0.406 45.493 45.100 -0.021 0.000 0.645 489 G HN 0.420 nan 8.290 nan 0.000 0.498 490 T N -0.830 113.730 114.554 0.011 0.000 3.069 490 T HA 0.463 4.490 4.350 -0.539 0.000 0.252 490 T C 0.598 175.318 174.700 0.033 0.000 1.053 490 T CA 0.696 62.807 62.100 0.020 0.000 0.964 490 T CB 0.646 69.523 68.868 0.015 0.000 1.005 490 T HN 0.338 nan 8.240 nan 0.000 0.532 491 E N 2.063 122.288 120.200 0.042 0.000 2.398 491 E HA 0.261 4.288 4.350 -0.539 0.000 0.263 491 E C 0.540 177.183 176.600 0.072 0.000 1.046 491 E CA 0.009 56.447 56.400 0.063 0.000 0.908 491 E CB 0.368 30.117 29.700 0.082 0.000 0.963 491 E HN 0.415 nan 8.360 nan 0.000 0.431 492 N N 0.114 118.859 118.700 0.075 0.000 2.463 492 N HA -0.001 4.416 4.740 -0.539 0.000 0.181 492 N C -0.320 175.248 175.510 0.096 0.000 1.078 492 N CA 0.180 53.271 53.050 0.068 0.000 0.902 492 N CB 0.439 38.954 38.487 0.046 0.000 0.970 492 N HN 0.224 nan 8.380 nan 0.000 0.451 493 S N -0.800 114.989 115.700 0.148 0.000 2.537 493 S HA 0.309 4.456 4.470 -0.539 0.000 0.270 493 S C 0.365 175.160 174.600 0.324 0.000 1.142 493 S CA -0.741 57.604 58.200 0.241 0.000 0.870 493 S CB 0.763 64.102 63.200 0.232 0.000 1.112 493 S HN 0.031 nan 8.310 nan 0.000 0.466 494 L N 2.826 124.315 121.223 0.443 0.000 2.265 494 L HA -0.050 3.967 4.340 -0.539 0.000 0.215 494 L C 1.822 178.891 176.870 0.331 0.000 1.117 494 L CA 1.073 56.129 54.840 0.359 0.000 0.782 494 L CB -0.200 42.078 42.059 0.365 0.000 0.914 494 L HN 0.745 nan 8.230 nan 0.000 0.441 495 W N 0.435 121.872 121.300 0.228 0.000 2.392 495 W HA -0.179 4.163 4.660 -0.529 0.000 0.279 495 W C 1.689 178.310 176.519 0.170 0.000 1.225 495 W CA 0.666 58.176 57.345 0.276 0.000 1.233 495 W CB -0.101 29.515 29.460 0.261 0.000 1.122 495 W HN 0.282 nan 8.180 nan 0.000 0.561 496 D N -0.595 120.000 120.400 0.325 0.000 2.355 496 D HA 0.016 4.333 4.640 -0.539 0.000 0.218 496 D C 0.511 176.883 176.300 0.119 0.000 1.004 496 D CA 0.579 54.694 54.000 0.192 0.000 0.880 496 D CB -0.023 40.869 40.800 0.154 0.000 0.911 496 D HN -0.101 nan 8.370 nan 0.000 0.528 497 c N 0.782 119.442 118.600 0.101 0.000 2.539 497 c HA 0.319 4.566 4.570 -0.539 0.000 0.392 497 c C 1.140 175.226 174.090 -0.008 0.000 1.269 497 c CA -0.907 55.445 56.329 0.038 0.000 2.250 497 c CB 0.875 43.402 42.510 0.029 0.000 2.584 497 c HN 0.127 nan 8.230 nan 0.000 0.589 498 S N 2.685 118.377 115.700 -0.014 0.000 2.560 498 S HA 0.401 4.547 4.470 -0.539 0.000 0.284 498 S C -0.235 174.320 174.600 -0.074 0.000 1.327 498 S CA 0.172 58.350 58.200 -0.036 0.000 1.055 498 S CB -0.085 63.102 63.200 -0.022 0.000 0.868 498 S HN 0.893 nan 8.310 nan 0.000 0.506 499 K N 2.902 123.233 120.400 -0.115 0.000 2.711 499 K HA 0.227 4.223 4.320 -0.539 0.000 0.294 499 K C -1.143 175.355 176.600 -0.170 0.000 1.037 499 K CA -0.972 55.217 56.287 -0.163 0.000 0.858 499 K CB 0.279 32.610 32.500 -0.282 0.000 1.521 499 K HN 0.612 nan 8.250 nan 0.000 0.386 500 N N 0.650 119.252 118.700 -0.164 0.000 2.307 500 N HA 0.007 4.423 4.740 -0.539 0.000 0.230 500 N C -0.353 175.043 175.510 -0.190 0.000 1.297 500 N CA 0.178 53.149 53.050 -0.133 0.000 0.884 500 N CB 0.431 38.861 38.487 -0.094 0.000 1.115 500 N HN 0.437 nan 8.380 nan 0.000 0.436 501 S N 0.454 116.096 115.700 -0.097 0.000 2.561 501 S HA -0.133 4.014 4.470 -0.539 0.000 0.294 501 S C -0.328 174.223 174.600 -0.081 0.000 1.294 501 S CA 0.093 58.266 58.200 -0.046 0.000 1.055 501 S CB 0.026 63.245 63.200 0.031 0.000 0.819 501 S HN 0.314 nan 8.310 nan 0.000 0.503 502 W N 1.429 122.621 121.300 -0.180 0.000 2.347 502 W HA 0.364 4.703 4.660 -0.536 0.000 0.333 502 W C 1.508 177.973 176.519 -0.091 0.000 1.383 502 W CA 1.240 58.373 57.345 -0.355 0.000 1.283 502 W CB -0.340 28.548 29.460 -0.954 0.000 1.253 502 W HN 1.037 nan 8.180 nan 0.000 0.563 503 G N 2.407 111.399 108.800 0.319 0.000 2.179 503 G HA2 -0.365 3.272 3.960 -0.539 0.000 0.260 503 G HA3 -0.365 3.272 3.960 -0.539 0.000 0.260 503 G C 0.286 175.347 174.900 0.268 0.000 0.977 503 G CA 0.078 45.442 45.100 0.440 0.000 0.641 503 G HN 0.636 nan 8.290 nan 0.000 0.533 504 N N 0.693 119.478 118.700 0.143 0.000 2.469 504 N HA 0.458 4.874 4.740 -0.539 0.000 0.239 504 N C -0.012 175.527 175.510 0.049 0.000 1.053 504 N CA 0.158 53.234 53.050 0.043 0.000 0.937 504 N CB 0.180 38.675 38.487 0.014 0.000 1.163 504 N HN 0.759 nan 8.380 nan 0.000 0.509 505 H N 0.727 119.776 119.070 -0.036 0.000 3.008 505 H HA 0.373 4.612 4.556 -0.527 0.000 0.354 505 H C -1.309 173.984 175.328 -0.057 0.000 1.252 505 H CA -1.065 54.947 56.048 -0.061 0.000 1.117 505 H CB 0.604 30.312 29.762 -0.090 0.000 1.857 505 H HN 0.346 nan 8.280 nan 0.000 0.547 506 N N 1.184 119.885 118.700 0.000 0.000 2.735 506 N HA 0.302 4.719 4.740 -0.539 0.000 0.312 506 N C -1.365 174.197 175.510 0.087 0.000 1.843 506 N CA -0.297 52.737 53.050 -0.027 0.000 0.945 506 N CB -0.279 38.183 38.487 -0.043 0.000 1.299 506 N HN 0.579 nan 8.380 nan 0.000 0.489 507 c N -0.418 118.365 118.600 0.305 0.000 2.913 507 c HA 0.853 5.100 4.570 -0.539 0.000 0.322 507 c C 0.460 174.553 174.090 0.006 0.000 1.292 507 c CA -0.821 55.564 56.329 0.092 0.000 1.649 507 c CB 1.664 44.144 42.510 -0.051 0.000 2.139 507 c HN 0.426 nan 8.230 nan 0.000 0.475 508 V N -0.869 118.988 119.914 -0.094 0.000 3.113 508 V HA 0.535 4.331 4.120 -0.539 0.000 0.316 508 V C 0.698 176.668 176.094 -0.208 0.000 1.125 508 V CA -0.394 61.826 62.300 -0.135 0.000 1.026 508 V CB 1.145 32.946 31.823 -0.037 0.000 1.080 508 V HN 0.914 nan 8.190 nan 0.000 0.444 509 H N 0.566 119.590 119.070 -0.077 0.000 2.524 509 H HA 0.010 4.238 4.556 -0.548 0.000 0.282 509 H C 1.521 176.810 175.328 -0.065 0.000 1.016 509 H CA 1.559 57.555 56.048 -0.087 0.000 1.270 509 H CB 0.031 29.747 29.762 -0.077 0.000 1.394 509 H HN 0.688 nan 8.280 nan 0.000 0.568 510 N N 1.198 119.920 118.700 0.038 0.000 2.348 510 N HA -0.120 4.297 4.740 -0.539 0.000 0.185 510 N C 1.090 176.589 175.510 -0.018 0.000 1.019 510 N CA 0.791 53.844 53.050 0.005 0.000 0.880 510 N CB -0.020 38.463 38.487 -0.006 0.000 0.965 510 N HN 0.609 nan 8.380 nan 0.000 0.437 511 E N 0.045 120.218 120.200 -0.045 0.000 2.463 511 E HA 0.040 4.067 4.350 -0.539 0.000 0.193 511 E C -0.613 175.928 176.600 -0.098 0.000 1.041 511 E CA -0.265 56.097 56.400 -0.064 0.000 0.879 511 E CB 0.239 29.893 29.700 -0.076 0.000 0.997 511 E HN 0.219 nan 8.360 nan 0.000 0.478 512 D N 1.938 122.291 120.400 -0.079 0.000 2.487 512 D HA 0.071 4.387 4.640 -0.539 0.000 0.243 512 D C 0.023 176.230 176.300 -0.156 0.000 1.154 512 D CA 0.281 54.210 54.000 -0.118 0.000 0.876 512 D CB 0.802 41.593 40.800 -0.014 0.000 1.161 512 D HN 0.102 nan 8.370 nan 0.000 0.478 513 A N 2.288 124.883 122.820 -0.375 0.000 2.407 513 A HA 0.588 4.585 4.320 -0.539 0.000 0.248 513 A C 0.743 178.043 177.584 -0.473 0.000 1.082 513 A CA 0.074 51.770 52.037 -0.568 0.000 0.785 513 A CB 0.678 18.817 19.000 -1.435 0.000 1.020 513 A HN 0.525 nan 8.150 nan 0.000 0.489 514 G N -0.911 107.741 108.800 -0.247 0.000 2.788 514 G HA2 0.720 4.356 3.960 -0.539 0.000 0.293 514 G HA3 0.720 4.356 3.960 -0.539 0.000 0.293 514 G C -0.628 174.238 174.900 -0.057 0.000 1.305 514 G CA 0.037 44.957 45.100 -0.300 0.000 1.005 514 G HN 1.908 nan 8.290 nan 0.000 0.496 515 V N -2.750 117.077 119.914 -0.145 0.000 2.971 515 V HA 0.785 4.582 4.120 -0.539 0.000 0.309 515 V C -0.932 175.136 176.094 -0.043 0.000 1.130 515 V CA -1.063 61.233 62.300 -0.007 0.000 0.964 515 V CB 1.998 33.817 31.823 -0.007 0.000 1.029 515 V HN 0.828 nan 8.190 nan 0.000 0.427 516 E N 2.092 122.287 120.200 -0.008 0.000 2.102 516 E HA 0.484 4.511 4.350 -0.539 0.000 0.263 516 E C -1.152 175.403 176.600 -0.075 0.000 0.894 516 E CA -0.474 55.903 56.400 -0.039 0.000 0.746 516 E CB 1.268 30.965 29.700 -0.005 0.000 1.129 516 E HN 0.959 nan 8.360 nan 0.000 0.416 517 c N 3.210 121.695 118.600 -0.192 0.000 2.401 517 c HA 0.707 4.954 4.570 -0.539 0.000 0.365 517 c C 0.367 174.242 174.090 -0.358 0.000 1.250 517 c CA -0.406 55.718 56.329 -0.341 0.000 2.131 517 c CB 0.209 42.239 42.510 -0.799 0.000 2.445 517 c HN 0.818 nan 8.230 nan 0.000 0.550 518 S N 0.000 115.631 115.700 -0.115 0.000 2.498 518 S HA 0.000 4.147 4.470 -0.539 0.000 0.327 518 S CA 0.000 58.244 58.200 0.073 0.000 1.107 518 S CB 0.000 63.224 63.200 0.039 0.000 0.593 518 S HN 0.000 nan 8.310 nan 0.000 0.517