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_B 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 0.000 177.579 177.584 -0.008 0.000 1.274 417 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 417 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 418 P HA 0.253 nan 4.420 nan 0.000 0.266 418 P C 1.175 178.471 177.300 -0.007 0.000 1.193 418 P CA -0.258 62.837 63.100 -0.007 0.000 0.770 418 P CB 0.390 32.085 31.700 -0.009 0.000 0.836 419 L N 1.822 123.043 121.223 -0.004 0.000 2.021 419 L HA -0.307 4.038 4.340 0.008 0.000 0.215 419 L C 2.202 179.070 176.870 -0.004 0.000 1.074 419 L CA 2.161 56.999 54.840 -0.003 0.000 0.760 419 L CB -0.951 41.107 42.059 -0.001 0.000 0.889 419 L HN 0.495 nan 8.230 nan 0.000 0.433 420 A N -1.143 121.674 122.820 -0.004 0.000 2.216 420 A HA -0.182 4.143 4.320 0.008 0.000 0.214 420 A C 2.066 179.644 177.584 -0.010 0.000 1.160 420 A CA 1.189 53.223 52.037 -0.005 0.000 0.725 420 A CB -0.332 18.665 19.000 -0.004 0.000 0.784 420 A HN 0.551 nan 8.150 nan 0.000 0.472 421 Q N -1.268 118.524 119.800 -0.012 0.000 2.392 421 Q HA 0.148 4.493 4.340 0.008 0.000 0.203 421 Q C 1.387 177.379 176.000 -0.014 0.000 0.917 421 Q CA 0.243 56.036 55.803 -0.016 0.000 0.939 421 Q CB 0.335 29.062 28.738 -0.017 0.000 1.063 421 Q HN 0.576 nan 8.270 nan 0.000 0.516 422 R N 0.105 120.599 120.500 -0.010 0.000 2.472 422 R HA 0.159 4.504 4.340 0.008 0.000 0.279 422 R C -0.237 176.060 176.300 -0.005 0.000 0.953 422 R CA 0.040 56.135 56.100 -0.008 0.000 1.088 422 R CB 1.188 31.484 30.300 -0.006 0.000 1.197 422 R HN 0.000 nan 8.270 nan 0.000 0.536 423 V N -1.415 118.496 119.914 -0.004 0.000 2.962 423 V HA 0.712 4.837 4.120 0.008 0.000 0.313 423 V C -0.728 175.365 176.094 -0.002 0.000 1.099 423 V CA -1.261 61.038 62.300 -0.001 0.000 0.971 423 V CB 2.194 34.019 31.823 0.003 0.000 1.028 423 V HN 0.244 nan 8.190 nan 0.000 0.430 424 R N 2.257 122.759 120.500 0.003 0.000 2.716 424 R HA 0.772 5.117 4.340 0.008 0.000 0.271 424 R C -2.035 174.276 176.300 0.019 0.000 1.028 424 R CA -1.000 55.103 56.100 0.005 0.000 0.883 424 R CB 2.158 32.453 30.300 -0.009 0.000 1.250 424 R HN 0.680 nan 8.270 nan 0.000 0.465 425 I N 2.171 122.762 120.570 0.036 0.000 2.389 425 I HA 0.399 4.574 4.170 0.008 0.000 0.288 425 I C -0.479 175.676 176.117 0.065 0.000 0.999 425 I CA -0.949 60.382 61.300 0.052 0.000 1.129 425 I CB 1.910 39.952 38.000 0.069 0.000 1.288 425 I HN 0.396 nan 8.210 nan 0.000 0.444 426 M N 3.416 123.047 119.600 0.051 0.000 2.602 426 M HA 0.420 4.905 4.480 0.008 0.000 0.312 426 M C 0.775 177.107 176.300 0.052 0.000 1.181 426 M CA -0.517 54.814 55.300 0.052 0.000 0.910 426 M CB 1.536 34.155 32.600 0.032 0.000 1.723 426 M HN 0.812 nan 8.290 nan 0.000 0.459 427 G N 1.463 110.298 108.800 0.057 0.000 2.160 427 G HA2 -0.152 3.813 3.960 0.008 0.000 0.251 427 G HA3 -0.152 3.813 3.960 0.008 0.000 0.251 427 G C 0.234 175.161 174.900 0.045 0.000 1.008 427 G CA 0.521 45.649 45.100 0.046 0.000 0.724 427 G HN 1.135 nan 8.290 nan 0.000 0.514 428 G N -1.639 107.195 108.800 0.057 0.000 3.214 428 G HA2 0.964 4.928 3.960 0.008 0.000 0.188 428 G HA3 0.964 4.928 3.960 0.008 0.000 0.188 428 G C -0.194 174.731 174.900 0.041 0.000 1.126 428 G CA 0.817 45.943 45.100 0.044 0.000 0.796 428 G HN 1.595 nan 8.290 nan 0.000 0.631 429 T N -1.739 112.828 114.554 0.022 0.000 2.933 429 T HA 0.553 4.908 4.350 0.008 0.000 0.305 429 T C -1.518 173.157 174.700 -0.041 0.000 1.092 429 T CA -0.826 61.261 62.100 -0.021 0.000 1.008 429 T CB 2.161 71.016 68.868 -0.022 0.000 1.102 429 T HN 0.416 nan 8.240 nan 0.000 0.469 430 N N 1.889 120.505 118.700 -0.141 0.000 2.469 430 N HA 0.399 5.144 4.740 0.008 0.000 0.253 430 N C -0.463 174.960 175.510 -0.144 0.000 0.970 430 N CA -0.743 52.224 53.050 -0.138 0.000 0.940 430 N CB 0.855 39.210 38.487 -0.220 0.000 1.128 430 N HN 0.878 nan 8.380 nan 0.000 0.503 431 R N 1.939 122.390 120.500 -0.081 0.000 2.750 431 R HA 0.877 5.222 4.340 0.008 0.000 0.281 431 R C -0.373 175.839 176.300 -0.146 0.000 0.972 431 R CA -0.885 55.159 56.100 -0.094 0.000 0.912 431 R CB 1.481 31.766 30.300 -0.026 0.000 1.187 431 R HN 0.479 nan 8.270 nan 0.000 0.464 432 G N 1.411 109.993 108.800 -0.363 0.000 2.333 432 G HA2 0.108 4.073 3.960 0.008 0.000 0.288 432 G HA3 0.108 4.073 3.960 0.008 0.000 0.288 432 G C -1.741 172.542 174.900 -1.028 0.000 1.286 432 G CA -1.150 43.545 45.100 -0.675 0.000 0.865 432 G HN 0.646 nan 8.290 nan 0.000 0.506 433 R N 0.268 120.262 120.500 -0.844 0.000 2.389 433 R HA 0.600 4.945 4.340 0.008 0.000 0.295 433 R C 0.363 176.454 176.300 -0.348 0.000 1.075 433 R CA 0.245 56.011 56.100 -0.556 0.000 1.005 433 R CB 0.728 30.922 30.300 -0.176 0.000 0.987 433 R HN 0.943 nan 8.270 nan 0.000 0.452 434 A N 4.878 127.432 122.820 -0.443 0.000 2.347 434 A HA 0.224 4.549 4.320 0.008 0.000 0.287 434 A C -0.584 176.928 177.584 -0.120 0.000 1.199 434 A CA -0.280 51.450 52.037 -0.511 0.000 0.851 434 A CB 0.355 18.666 19.000 -1.148 0.000 1.118 434 A HN 0.850 nan 8.150 nan 0.000 0.525 435 E N 0.760 121.112 120.200 0.252 0.000 2.277 435 E HA 0.600 4.955 4.350 0.008 0.000 0.266 435 E C -0.898 176.163 176.600 0.767 0.000 0.901 435 E CA -0.914 55.730 56.400 0.406 0.000 0.782 435 E CB 2.335 32.219 29.700 0.306 0.000 1.228 435 E HN 0.618 nan 8.360 nan 0.000 0.424 436 V N -0.800 119.618 119.914 0.841 0.000 2.962 436 V HA 0.487 4.611 4.120 0.008 0.000 0.313 436 V C -1.435 175.115 176.094 0.759 0.000 1.099 436 V CA -0.993 61.831 62.300 0.874 0.000 0.971 436 V CB 1.471 33.696 31.823 0.670 0.000 1.028 436 V HN 0.723 nan 8.190 nan 0.000 0.430 437 Y N 4.108 124.531 120.300 0.205 0.000 2.369 437 Y HA 0.750 5.305 4.550 0.009 0.000 0.337 437 Y C -1.088 174.765 175.900 -0.078 0.000 0.961 437 Y CA -0.621 57.278 58.100 -0.335 0.000 1.186 437 Y CB 1.261 39.054 38.460 -1.113 0.000 1.139 437 Y HN 0.869 nan 8.280 nan 0.000 0.494 438 Y N 5.551 125.430 120.300 -0.702 0.000 2.513 438 Y HA 0.260 4.815 4.550 0.007 0.000 0.340 438 Y C 0.060 175.344 175.900 -1.026 0.000 1.055 438 Y CA -1.484 56.029 58.100 -0.979 0.000 1.020 438 Y CB 1.204 38.775 38.460 -1.480 0.000 1.301 438 Y HN 0.711 nan 8.280 nan 0.000 0.453 439 N N 3.787 121.629 118.700 -1.430 0.000 2.714 439 N HA -0.315 4.429 4.740 0.008 0.000 0.252 439 N C -0.639 174.553 175.510 -0.530 0.000 1.014 439 N CA 1.752 54.259 53.050 -0.905 0.000 0.735 439 N CB -1.400 36.603 38.487 -0.806 0.000 0.924 439 N HN 0.861 nan 8.380 nan 0.000 0.540 440 N N -1.582 116.728 118.700 -0.649 0.000 2.725 440 N HA -0.234 4.511 4.740 0.008 0.000 0.249 440 N C -1.268 173.902 175.510 -0.567 0.000 1.103 440 N CA 1.427 54.151 53.050 -0.544 0.000 0.707 440 N CB -0.726 37.664 38.487 -0.162 0.000 1.043 440 N HN 0.732 nan 8.380 nan 0.000 0.553 441 E N -1.088 118.635 120.200 -0.795 0.000 2.352 441 E HA 0.220 4.575 4.350 0.008 0.000 0.280 441 E C -0.974 175.564 176.600 -0.103 0.000 0.930 441 E CA -0.755 55.514 56.400 -0.219 0.000 0.765 441 E CB 1.033 30.854 29.700 0.201 0.000 1.219 441 E HN 0.129 nan 8.360 nan 0.000 0.434 442 W N 1.219 122.680 121.300 0.268 0.000 2.216 442 W HA 0.457 5.124 4.660 0.011 0.000 0.326 442 W C 0.852 177.537 176.519 0.277 0.000 1.319 442 W CA 0.259 57.834 57.345 0.382 0.000 1.213 442 W CB 0.999 30.658 29.460 0.332 0.000 1.171 442 W HN 0.544 nan 8.180 nan 0.000 0.557 443 G N 0.889 110.036 108.800 0.578 0.000 2.766 443 G HA2 0.659 4.624 3.960 0.008 0.000 0.288 443 G HA3 0.659 4.624 3.960 0.008 0.000 0.288 443 G C -0.740 174.283 174.900 0.205 0.000 1.408 443 G CA -0.834 44.288 45.100 0.037 0.000 0.852 443 G HN 0.401 nan 8.290 nan 0.000 0.487 444 T N -2.377 112.185 114.554 0.014 0.000 2.893 444 T HA 0.758 5.112 4.350 0.008 0.000 0.279 444 T C -0.229 174.423 174.700 -0.079 0.000 0.991 444 T CA -0.713 61.392 62.100 0.009 0.000 0.950 444 T CB 1.447 70.327 68.868 0.019 0.000 1.223 444 T HN 0.398 nan 8.240 nan 0.000 0.585 445 I N 0.603 121.047 120.570 -0.210 0.000 2.439 445 I HA 0.314 4.489 4.170 0.008 0.000 0.285 445 I C 0.299 176.195 176.117 -0.369 0.000 1.021 445 I CA -0.962 60.145 61.300 -0.321 0.000 1.091 445 I CB 1.539 39.210 38.000 -0.548 0.000 1.242 445 I HN 0.837 nan 8.210 nan 0.000 0.439 446 c N 5.629 124.061 118.600 -0.281 0.000 2.657 446 c HA 0.006 4.580 4.570 0.008 0.000 0.420 446 c C 1.651 175.625 174.090 -0.193 0.000 1.323 446 c CA -0.036 56.162 56.329 -0.219 0.000 1.894 446 c CB -0.133 42.292 42.510 -0.141 0.000 2.681 446 c HN 0.935 nan 8.230 nan 0.000 0.613 447 D N 2.099 122.414 120.400 -0.142 0.000 2.349 447 D HA 0.001 4.646 4.640 0.008 0.000 0.224 447 D C -0.067 176.281 176.300 0.079 0.000 1.029 447 D CA 0.165 54.135 54.000 -0.050 0.000 0.879 447 D CB -0.487 40.291 40.800 -0.037 0.000 0.906 447 D HN 0.549 nan 8.370 nan 0.000 0.528 448 D N 2.030 122.452 120.400 0.037 0.000 2.412 448 D HA 0.043 4.688 4.640 0.008 0.000 0.257 448 D C 0.463 176.815 176.300 0.087 0.000 1.217 448 D CA 0.403 54.432 54.000 0.049 0.000 0.897 448 D CB 0.565 41.376 40.800 0.019 0.000 1.132 448 D HN 0.019 nan 8.370 nan 0.000 0.493 449 D N 0.236 120.687 120.400 0.085 0.000 3.028 449 D HA -0.199 4.446 4.640 0.008 0.000 0.207 449 D C -0.244 176.127 176.300 0.118 0.000 1.100 449 D CA 0.439 54.483 54.000 0.074 0.000 0.995 449 D CB -1.221 39.605 40.800 0.043 0.000 1.108 449 D HN 0.639 nan 8.370 nan 0.000 0.421 450 W N 2.858 124.134 121.300 -0.040 0.000 2.419 450 W HA 0.307 4.971 4.660 0.006 0.000 0.312 450 W C -0.032 176.467 176.519 -0.033 0.000 1.323 450 W CA 0.280 57.599 57.345 -0.044 0.000 1.293 450 W CB 0.401 29.826 29.460 -0.059 0.000 1.324 450 W HN 0.042 nan 8.180 nan 0.000 0.512 451 D N 2.929 123.064 120.400 -0.440 0.000 2.687 451 D HA 0.196 4.841 4.640 0.008 0.000 0.264 451 D C 0.550 176.582 176.300 -0.446 0.000 1.091 451 D CA -0.561 53.244 54.000 -0.324 0.000 1.123 451 D CB 0.203 40.902 40.800 -0.168 0.000 1.407 451 D HN 0.174 nan 8.370 nan 0.000 0.591 452 N N -0.345 118.205 118.700 -0.250 0.000 2.223 452 N HA -0.096 4.649 4.740 0.008 0.000 0.185 452 N C 1.057 176.439 175.510 -0.214 0.000 1.016 452 N CA 0.770 53.696 53.050 -0.208 0.000 0.863 452 N CB -0.526 37.895 38.487 -0.109 0.000 0.983 452 N HN 0.486 nan 8.380 nan 0.000 0.429 453 N N 0.568 119.147 118.700 -0.203 0.000 2.084 453 N HA -0.109 4.636 4.740 0.008 0.000 0.190 453 N C 0.788 176.163 175.510 -0.225 0.000 1.030 453 N CA 1.007 53.960 53.050 -0.162 0.000 0.849 453 N CB 0.033 38.448 38.487 -0.120 0.000 1.012 453 N HN 0.209 nan 8.380 nan 0.000 0.423 454 D N 1.005 121.157 120.400 -0.414 0.000 2.097 454 D HA -0.113 4.532 4.640 0.008 0.000 0.195 454 D C 1.945 177.871 176.300 -0.622 0.000 0.989 454 D CA 0.948 54.583 54.000 -0.610 0.000 0.827 454 D CB -0.417 39.687 40.800 -1.160 0.000 0.966 454 D HN 0.269 nan 8.370 nan 0.000 0.456 455 A N 0.529 122.919 122.820 -0.716 0.000 1.933 455 A HA -0.157 4.168 4.320 0.008 0.000 0.218 455 A C 2.380 179.968 177.584 0.007 0.000 1.175 455 A CA 2.003 53.877 52.037 -0.271 0.000 0.628 455 A CB -0.854 18.015 19.000 -0.219 0.000 0.814 455 A HN 0.206 nan 8.150 nan 0.000 0.444 456 T N -0.371 114.153 114.554 -0.051 0.000 2.777 456 T HA -0.107 4.248 4.350 0.008 0.000 0.266 456 T C 1.901 176.652 174.700 0.086 0.000 1.040 456 T CA 1.525 63.642 62.100 0.029 0.000 1.141 456 T CB -0.422 68.442 68.868 -0.006 0.000 0.868 456 T HN 0.160 nan 8.240 nan 0.000 0.444 457 V N 1.139 121.094 119.914 0.069 0.000 2.287 457 V HA -0.163 3.962 4.120 0.008 0.000 0.248 457 V C 1.966 178.190 176.094 0.216 0.000 1.053 457 V CA 1.817 64.192 62.300 0.125 0.000 1.027 457 V CB -0.751 31.142 31.823 0.117 0.000 0.646 457 V HN 0.440 nan 8.190 nan 0.000 0.447 458 F N 0.431 120.468 119.950 0.145 0.000 2.069 458 F HA -0.268 4.262 4.527 0.006 0.000 0.298 458 F C 2.483 178.411 175.800 0.214 0.000 1.113 458 F CA 2.248 60.395 58.000 0.244 0.000 1.214 458 F CB -0.537 38.678 39.000 0.358 0.000 0.978 458 F HN 0.155 nan 8.300 nan 0.000 0.474 459 c N 0.631 119.481 118.600 0.416 0.000 2.425 459 c HA -0.125 4.450 4.570 0.008 0.000 0.277 459 c C 2.728 176.981 174.090 0.271 0.000 1.280 459 c CA 1.044 57.573 56.329 0.333 0.000 1.744 459 c CB -1.353 41.305 42.510 0.247 0.000 1.989 459 c HN 0.441 nan 8.230 nan 0.000 0.491 460 R N 0.188 120.797 120.500 0.181 0.000 2.115 460 R HA -0.034 4.310 4.340 0.008 0.000 0.230 460 R C 2.211 178.552 176.300 0.069 0.000 1.111 460 R CA 1.164 57.335 56.100 0.119 0.000 0.976 460 R CB -0.274 30.079 30.300 0.089 0.000 0.870 460 R HN 0.573 nan 8.270 nan 0.000 0.445 461 M N 0.351 119.981 119.600 0.051 0.000 2.149 461 M HA -0.195 4.290 4.480 0.008 0.000 0.261 461 M C 1.740 178.029 176.300 -0.019 0.000 1.064 461 M CA 1.634 56.934 55.300 0.001 0.000 1.102 461 M CB -0.176 32.404 32.600 -0.033 0.000 1.369 461 M HN 0.146 nan 8.290 nan 0.000 0.408 462 L N -0.762 120.465 121.223 0.005 0.000 2.599 462 L HA 0.118 4.462 4.340 0.008 0.000 0.230 462 L C 1.367 178.194 176.870 -0.071 0.000 1.141 462 L CA 0.318 55.175 54.840 0.029 0.000 0.877 462 L CB -0.383 41.782 42.059 0.176 0.000 1.009 462 L HN 0.647 nan 8.230 nan 0.000 0.447 463 G N -1.579 107.184 108.800 -0.061 0.000 2.176 463 G HA2 -0.299 3.665 3.960 0.008 0.000 0.232 463 G HA3 -0.299 3.665 3.960 0.008 0.000 0.232 463 G C 0.093 174.870 174.900 -0.206 0.000 0.986 463 G CA -0.419 44.587 45.100 -0.156 0.000 0.643 463 G HN 0.241 nan 8.290 nan 0.000 0.522 464 Y N 0.612 120.927 120.300 0.025 0.000 2.299 464 Y HA 0.531 5.083 4.550 0.003 0.000 0.335 464 Y C 1.908 177.827 175.900 0.032 0.000 1.287 464 Y CA 0.673 58.793 58.100 0.034 0.000 1.424 464 Y CB 1.144 39.636 38.460 0.054 0.000 1.326 464 Y HN 0.076 nan 8.280 nan 0.000 0.567 465 S N 0.153 115.974 115.700 0.201 0.000 2.371 465 S HA 0.170 4.645 4.470 0.008 0.000 0.221 465 S C 0.421 175.088 174.600 0.111 0.000 1.036 465 S CA 0.574 58.844 58.200 0.116 0.000 0.965 465 S CB 0.101 63.353 63.200 0.086 0.000 0.845 465 S HN 0.590 nan 8.310 nan 0.000 0.475 466 R N -0.541 120.032 120.500 0.121 0.000 2.803 466 R HA 0.637 4.982 4.340 0.008 0.000 0.276 466 R C -0.561 175.779 176.300 0.066 0.000 0.978 466 R CA -0.516 55.629 56.100 0.074 0.000 0.939 466 R CB 1.960 32.289 30.300 0.049 0.000 1.179 466 R HN 0.301 nan 8.270 nan 0.000 0.472 467 G N 1.025 109.849 108.800 0.040 0.000 2.638 467 G HA2 0.513 4.477 3.960 0.008 0.000 0.302 467 G HA3 0.513 4.477 3.960 0.008 0.000 0.302 467 G C -1.469 173.424 174.900 -0.012 0.000 1.365 467 G CA -0.629 44.488 45.100 0.028 0.000 0.987 467 G HN 0.421 nan 8.290 nan 0.000 0.495 468 R N 1.307 121.800 120.500 -0.011 0.000 2.562 468 R HA 0.684 5.029 4.340 0.008 0.000 0.298 468 R C 0.055 176.356 176.300 0.001 0.000 0.961 468 R CA -0.614 55.475 56.100 -0.019 0.000 0.881 468 R CB 1.608 31.906 30.300 -0.003 0.000 1.159 468 R HN 0.677 nan 8.270 nan 0.000 0.450 469 A N 5.301 128.103 122.820 -0.029 0.000 2.401 469 A HA 0.358 4.683 4.320 0.008 0.000 0.259 469 A C -0.494 177.186 177.584 0.160 0.000 1.103 469 A CA -0.363 51.718 52.037 0.073 0.000 0.789 469 A CB 0.270 19.199 19.000 -0.118 0.000 1.035 469 A HN 0.688 nan 8.150 nan 0.000 0.491 470 L N 2.826 124.194 121.223 0.242 0.000 2.294 470 L HA 0.334 4.679 4.340 0.008 0.000 0.283 470 L C 0.684 177.671 176.870 0.194 0.000 1.015 470 L CA -0.355 54.596 54.840 0.184 0.000 0.831 470 L CB 1.533 43.703 42.059 0.185 0.000 1.217 470 L HN 0.733 nan 8.230 nan 0.000 0.420 471 S N 1.532 117.324 115.700 0.153 0.000 2.576 471 S HA 0.163 4.638 4.470 0.008 0.000 0.276 471 S C 0.784 175.428 174.600 0.072 0.000 1.339 471 S CA -0.165 58.102 58.200 0.112 0.000 1.039 471 S CB 0.497 63.748 63.200 0.086 0.000 0.902 471 S HN 0.744 nan 8.310 nan 0.000 0.516 472 S N 2.493 118.214 115.700 0.036 0.000 3.631 472 S HA -0.206 4.269 4.470 0.008 0.000 0.366 472 S C 0.210 174.818 174.600 0.014 0.000 0.993 472 S CA 1.078 59.284 58.200 0.010 0.000 1.167 472 S CB -2.229 60.968 63.200 -0.005 0.000 0.909 472 S HN 0.831 nan 8.310 nan 0.000 0.478 473 Y N 1.788 122.049 120.300 -0.064 0.000 2.200 473 Y HA 0.215 4.769 4.550 0.007 0.000 0.290 473 Y C 1.610 177.477 175.900 -0.055 0.000 1.137 473 Y CA 2.378 60.442 58.100 -0.061 0.000 1.163 473 Y CB -0.413 37.997 38.460 -0.084 0.000 0.988 473 Y HN 0.968 nan 8.280 nan 0.000 0.518 474 G N -1.442 107.412 108.800 0.089 0.000 2.782 474 G HA2 0.151 4.115 3.960 0.008 0.000 0.228 474 G HA3 0.151 4.115 3.960 0.008 0.000 0.228 474 G C 0.641 175.580 174.900 0.066 0.000 1.372 474 G CA -0.063 45.056 45.100 0.031 0.000 0.862 474 G HN 1.391 nan 8.290 nan 0.000 0.547 475 G N -1.977 106.834 108.800 0.018 0.000 2.175 475 G HA2 0.284 4.249 3.960 0.008 0.000 0.244 475 G HA3 0.284 4.249 3.960 0.008 0.000 0.244 475 G C 1.627 176.486 174.900 -0.068 0.000 0.982 475 G CA 1.086 46.176 45.100 -0.017 0.000 0.641 475 G HN 2.495 nan 8.290 nan 0.000 0.527 476 G N -0.091 108.656 108.800 -0.088 0.000 2.599 476 G HA2 0.705 4.670 3.960 0.008 0.000 0.264 476 G HA3 0.705 4.670 3.960 0.008 0.000 0.264 476 G C 0.381 174.797 174.900 -0.807 0.000 1.200 476 G CA 1.064 46.009 45.100 -0.259 0.000 0.896 476 G HN 1.712 nan 8.290 nan 0.000 0.536 477 S N -1.606 113.679 115.700 -0.692 0.000 2.697 477 S HA 0.872 5.347 4.470 0.008 0.000 0.289 477 S C 0.577 174.993 174.600 -0.307 0.000 1.149 477 S CA 0.433 58.241 58.200 -0.653 0.000 0.850 477 S CB 1.322 64.361 63.200 -0.268 0.000 1.151 477 S HN 2.533 nan 8.310 nan 0.000 0.491 478 G N 1.655 110.395 108.800 -0.100 0.000 2.547 478 G HA2 -0.240 3.725 3.960 0.008 0.000 0.271 478 G HA3 -0.240 3.725 3.960 0.008 0.000 0.271 478 G C -0.487 174.400 174.900 -0.022 0.000 1.209 478 G CA 0.144 45.223 45.100 -0.035 0.000 0.959 478 G HN 1.108 nan 8.290 nan 0.000 0.563 479 N N 0.047 118.550 118.700 -0.328 0.000 2.525 479 N HA 0.490 5.234 4.740 0.008 0.000 0.271 479 N C 0.142 175.264 175.510 -0.647 0.000 1.194 479 N CA -0.057 52.589 53.050 -0.673 0.000 0.964 479 N CB 0.856 38.376 38.487 -1.611 0.000 1.126 479 N HN 0.530 nan 8.380 nan 0.000 0.452 480 I N 1.483 121.669 120.570 -0.640 0.000 2.291 480 I HA 0.099 4.273 4.170 0.008 0.000 0.290 480 I C 0.197 176.104 176.117 -0.350 0.000 1.050 480 I CA -0.285 60.649 61.300 -0.610 0.000 1.245 480 I CB 0.561 37.941 38.000 -1.034 0.000 1.405 480 I HN 0.668 nan 8.210 nan 0.000 0.478 481 W N 5.215 126.463 121.300 -0.086 0.000 2.576 481 W HA 0.214 4.878 4.660 0.007 0.000 0.275 481 W C 0.455 176.872 176.519 -0.170 0.000 1.241 481 W CA -0.270 57.060 57.345 -0.025 0.000 1.328 481 W CB 0.406 29.942 29.460 0.126 0.000 1.092 481 W HN 0.299 nan 8.180 nan 0.000 0.586 482 L N 0.485 121.696 121.223 -0.020 0.000 2.341 482 L HA 0.497 4.842 4.340 0.008 0.000 0.267 482 L C -1.005 175.768 176.870 -0.162 0.000 1.009 482 L CA -0.862 53.839 54.840 -0.232 0.000 0.819 482 L CB 1.824 43.667 42.059 -0.360 0.000 1.323 482 L HN -0.341 nan 8.230 nan 0.000 0.425 483 D N 0.573 120.885 120.400 -0.147 0.000 2.736 483 D HA 0.249 4.894 4.640 0.008 0.000 0.223 483 D C -0.699 175.563 176.300 -0.064 0.000 1.231 483 D CA -0.275 53.682 54.000 -0.071 0.000 0.818 483 D CB 1.363 42.161 40.800 -0.004 0.000 1.587 483 D HN 0.505 nan 8.370 nan 0.000 0.463 484 N N 0.891 119.582 118.700 -0.015 0.000 2.727 484 N HA -0.131 4.614 4.740 0.008 0.000 0.249 484 N C -0.487 175.020 175.510 -0.005 0.000 1.048 484 N CA 0.557 53.606 53.050 -0.002 0.000 0.714 484 N CB -1.364 37.111 38.487 -0.020 0.000 0.959 484 N HN 0.220 nan 8.380 nan 0.000 0.544 485 V N 0.908 120.848 119.914 0.043 0.000 2.529 485 V HA 0.063 4.188 4.120 0.008 0.000 0.292 485 V C 0.883 176.993 176.094 0.028 0.000 1.028 485 V CA 0.038 62.367 62.300 0.048 0.000 1.074 485 V CB 1.077 33.026 31.823 0.210 0.000 0.958 485 V HN 0.362 nan 8.190 nan 0.000 0.481 486 N N 4.008 122.700 118.700 -0.012 0.000 2.540 486 N HA 0.404 5.149 4.740 0.008 0.000 0.275 486 N C -1.017 174.477 175.510 -0.028 0.000 1.053 486 N CA -0.306 52.728 53.050 -0.027 0.000 0.876 486 N CB 1.124 39.598 38.487 -0.022 0.000 1.284 486 N HN 0.652 nan 8.380 nan 0.000 0.518 487 c N 2.416 120.988 118.600 -0.046 0.000 2.397 487 c HA 0.479 5.054 4.570 0.008 0.000 0.343 487 c C 1.945 176.013 174.090 -0.035 0.000 1.188 487 c CA -0.720 55.591 56.329 -0.030 0.000 1.992 487 c CB 1.471 43.960 42.510 -0.035 0.000 2.358 487 c HN 0.719 nan 8.230 nan 0.000 0.518 488 R N 1.054 121.546 120.500 -0.014 0.000 2.092 488 R HA 0.130 4.475 4.340 0.008 0.000 0.231 488 R C 1.681 177.969 176.300 -0.020 0.000 1.119 488 R CA 1.405 57.497 56.100 -0.014 0.000 0.970 488 R CB -0.142 30.159 30.300 0.000 0.000 0.864 488 R HN 1.124 nan 8.270 nan 0.000 0.440 489 G N -0.404 108.387 108.800 -0.015 0.000 2.284 489 G HA2 -0.240 3.725 3.960 0.008 0.000 0.201 489 G HA3 -0.240 3.725 3.960 0.008 0.000 0.201 489 G C 0.936 175.842 174.900 0.011 0.000 0.998 489 G CA 0.325 45.417 45.100 -0.014 0.000 0.651 489 G HN 0.401 nan 8.290 nan 0.000 0.489 490 T N -0.520 114.045 114.554 0.017 0.000 3.069 490 T HA 0.463 4.818 4.350 0.008 0.000 0.252 490 T C 0.588 175.311 174.700 0.039 0.000 1.053 490 T CA 0.573 62.689 62.100 0.026 0.000 0.964 490 T CB 0.730 69.610 68.868 0.019 0.000 1.005 490 T HN 0.318 nan 8.240 nan 0.000 0.532 491 E N 2.420 122.650 120.200 0.050 0.000 2.415 491 E HA 0.140 4.495 4.350 0.008 0.000 0.262 491 E C 1.342 177.990 176.600 0.080 0.000 1.038 491 E CA -0.160 56.282 56.400 0.071 0.000 0.921 491 E CB 0.380 30.136 29.700 0.093 0.000 0.950 491 E HN 0.190 nan 8.360 nan 0.000 0.438 492 N N 1.174 119.921 118.700 0.079 0.000 2.149 492 N HA -0.164 4.581 4.740 0.008 0.000 0.188 492 N C -0.118 175.451 175.510 0.098 0.000 1.019 492 N CA 1.370 54.462 53.050 0.069 0.000 0.857 492 N CB 0.241 38.760 38.487 0.054 0.000 0.997 492 N HN 0.436 nan 8.380 nan 0.000 0.426 493 S N -2.083 113.715 115.700 0.164 0.000 2.636 493 S HA 0.271 4.746 4.470 0.008 0.000 0.268 493 S C 0.798 175.614 174.600 0.362 0.000 1.159 493 S CA -0.836 57.524 58.200 0.266 0.000 0.815 493 S CB 0.367 63.735 63.200 0.280 0.000 1.130 493 S HN 0.004 nan 8.310 nan 0.000 0.471 494 L N 0.418 121.936 121.223 0.492 0.000 2.187 494 L HA -0.049 4.296 4.340 0.008 0.000 0.213 494 L C 1.982 179.062 176.870 0.349 0.000 1.100 494 L CA 1.319 56.389 54.840 0.382 0.000 0.765 494 L CB -0.415 41.857 42.059 0.355 0.000 0.904 494 L HN 0.680 nan 8.230 nan 0.000 0.437 495 W N 0.531 121.982 121.300 0.251 0.000 2.421 495 W HA -0.182 4.483 4.660 0.007 0.000 0.270 495 W C 1.725 178.353 176.519 0.182 0.000 1.233 495 W CA 0.664 58.190 57.345 0.302 0.000 1.226 495 W CB -0.157 29.471 29.460 0.279 0.000 1.121 495 W HN 0.334 nan 8.180 nan 0.000 0.579 496 D N -0.681 119.921 120.400 0.337 0.000 2.333 496 D HA 0.011 4.655 4.640 0.008 0.000 0.208 496 D C 0.814 177.187 176.300 0.122 0.000 0.984 496 D CA 0.541 54.659 54.000 0.198 0.000 0.873 496 D CB -0.015 40.880 40.800 0.159 0.000 0.935 496 D HN -0.076 nan 8.370 nan 0.000 0.521 497 c N 0.889 119.551 118.600 0.103 0.000 2.595 497 c HA 0.258 4.833 4.570 0.008 0.000 0.384 497 c C 1.269 175.357 174.090 -0.005 0.000 1.289 497 c CA -0.752 55.601 56.329 0.040 0.000 2.372 497 c CB 0.798 43.327 42.510 0.032 0.000 2.593 497 c HN 0.138 nan 8.230 nan 0.000 0.639 498 S N 2.073 117.764 115.700 -0.015 0.000 2.560 498 S HA 0.384 4.859 4.470 0.008 0.000 0.284 498 S C -0.285 174.266 174.600 -0.082 0.000 1.327 498 S CA 0.173 58.350 58.200 -0.038 0.000 1.055 498 S CB -0.119 63.066 63.200 -0.024 0.000 0.868 498 S HN 0.869 nan 8.310 nan 0.000 0.506 499 K N 2.821 123.146 120.400 -0.124 0.000 2.685 499 K HA 0.213 4.538 4.320 0.008 0.000 0.290 499 K C -1.189 175.301 176.600 -0.183 0.000 1.018 499 K CA -0.933 55.244 56.287 -0.182 0.000 0.860 499 K CB 0.282 32.583 32.500 -0.332 0.000 1.498 499 K HN 0.626 nan 8.250 nan 0.000 0.390 500 N N 0.665 119.264 118.700 -0.169 0.000 2.307 500 N HA 0.003 4.748 4.740 0.008 0.000 0.230 500 N C -0.342 175.064 175.510 -0.174 0.000 1.297 500 N CA 0.186 53.160 53.050 -0.127 0.000 0.884 500 N CB 0.406 38.840 38.487 -0.088 0.000 1.115 500 N HN 0.446 nan 8.380 nan 0.000 0.436 501 S N 0.411 116.062 115.700 -0.081 0.000 2.561 501 S HA -0.135 4.339 4.470 0.008 0.000 0.294 501 S C -0.280 174.285 174.600 -0.057 0.000 1.294 501 S CA 0.091 58.274 58.200 -0.028 0.000 1.055 501 S CB 0.015 63.238 63.200 0.038 0.000 0.819 501 S HN 0.308 nan 8.310 nan 0.000 0.503 502 W N 1.388 122.580 121.300 -0.181 0.000 2.314 502 W HA 0.343 5.007 4.660 0.007 0.000 0.339 502 W C 1.543 177.987 176.519 -0.126 0.000 1.293 502 W CA 1.368 58.492 57.345 -0.369 0.000 1.288 502 W CB -0.272 28.631 29.460 -0.929 0.000 1.186 502 W HN 1.039 nan 8.180 nan 0.000 0.566 503 G N 2.162 111.130 108.800 0.279 0.000 2.212 503 G HA2 -0.362 3.603 3.960 0.008 0.000 0.266 503 G HA3 -0.362 3.603 3.960 0.008 0.000 0.266 503 G C 0.282 175.358 174.900 0.294 0.000 0.978 503 G CA 0.147 45.518 45.100 0.452 0.000 0.632 503 G HN 0.637 nan 8.290 nan 0.000 0.537 504 N N 0.665 119.460 118.700 0.157 0.000 2.462 504 N HA 0.457 5.202 4.740 0.008 0.000 0.242 504 N C -0.090 175.456 175.510 0.060 0.000 1.010 504 N CA 0.191 53.280 53.050 0.064 0.000 0.939 504 N CB 0.348 38.850 38.487 0.024 0.000 1.127 504 N HN 0.751 nan 8.380 nan 0.000 0.509 505 H N 0.663 119.715 119.070 -0.030 0.000 2.977 505 H HA 0.427 4.989 4.556 0.009 0.000 0.350 505 H C -1.297 173.999 175.328 -0.053 0.000 1.238 505 H CA -0.914 55.100 56.048 -0.057 0.000 1.124 505 H CB 0.892 30.605 29.762 -0.083 0.000 1.866 505 H HN 0.232 nan 8.280 nan 0.000 0.550 506 N N 1.391 120.075 118.700 -0.025 0.000 2.696 506 N HA 0.318 5.063 4.740 0.008 0.000 0.308 506 N C -1.306 174.242 175.510 0.062 0.000 1.915 506 N CA -0.065 52.950 53.050 -0.059 0.000 0.906 506 N CB 0.666 39.122 38.487 -0.052 0.000 1.284 506 N HN 0.417 nan 8.380 nan 0.000 0.488 507 c N -0.035 118.724 118.600 0.266 0.000 3.213 507 c HA 0.720 5.295 4.570 0.008 0.000 0.319 507 c C 0.235 174.356 174.090 0.051 0.000 1.386 507 c CA -0.795 55.605 56.329 0.120 0.000 1.494 507 c CB 1.651 44.171 42.510 0.016 0.000 1.905 507 c HN 0.260 nan 8.230 nan 0.000 0.456 508 V N -0.986 118.892 119.914 -0.060 0.000 3.074 508 V HA 0.546 4.671 4.120 0.008 0.000 0.314 508 V C 0.719 176.714 176.094 -0.165 0.000 1.117 508 V CA -0.371 61.868 62.300 -0.102 0.000 1.014 508 V CB 1.235 33.042 31.823 -0.025 0.000 1.057 508 V HN 0.918 nan 8.190 nan 0.000 0.438 509 H N 0.919 119.947 119.070 -0.070 0.000 2.489 509 H HA -0.030 4.530 4.556 0.008 0.000 0.293 509 H C 1.609 176.898 175.328 -0.066 0.000 1.066 509 H CA 1.916 57.914 56.048 -0.084 0.000 1.305 509 H CB 0.009 29.726 29.762 -0.076 0.000 1.386 509 H HN 0.714 nan 8.280 nan 0.000 0.551 510 N N 1.113 119.838 118.700 0.043 0.000 2.289 510 N HA -0.120 4.624 4.740 0.008 0.000 0.184 510 N C 1.224 176.725 175.510 -0.014 0.000 1.016 510 N CA 0.750 53.804 53.050 0.006 0.000 0.872 510 N CB -0.093 38.391 38.487 -0.006 0.000 0.973 510 N HN 0.602 nan 8.380 nan 0.000 0.433 511 E N 0.263 120.442 120.200 -0.035 0.000 2.476 511 E HA 0.017 4.372 4.350 0.008 0.000 0.191 511 E C -0.574 175.975 176.600 -0.084 0.000 1.064 511 E CA -0.195 56.173 56.400 -0.053 0.000 0.866 511 E CB 0.122 29.786 29.700 -0.060 0.000 0.952 511 E HN 0.260 nan 8.360 nan 0.000 0.492 512 D N 1.852 122.213 120.400 -0.066 0.000 2.493 512 D HA 0.055 4.700 4.640 0.008 0.000 0.240 512 D C 0.044 176.256 176.300 -0.145 0.000 1.142 512 D CA 0.311 54.249 54.000 -0.102 0.000 0.872 512 D CB 0.743 41.544 40.800 0.002 0.000 1.173 512 D HN 0.099 nan 8.370 nan 0.000 0.467 513 A N 2.159 124.762 122.820 -0.362 0.000 2.351 513 A HA 0.609 4.934 4.320 0.008 0.000 0.257 513 A C 0.719 178.022 177.584 -0.468 0.000 1.087 513 A CA 0.109 51.807 52.037 -0.564 0.000 0.798 513 A CB 0.729 18.878 19.000 -1.419 0.000 1.033 513 A HN 0.531 nan 8.150 nan 0.000 0.488 514 G N -1.181 107.448 108.800 -0.285 0.000 2.816 514 G HA2 0.732 4.697 3.960 0.008 0.000 0.288 514 G HA3 0.732 4.697 3.960 0.008 0.000 0.288 514 G C -0.690 174.149 174.900 -0.102 0.000 1.334 514 G CA 0.044 44.941 45.100 -0.340 0.000 0.978 514 G HN 1.926 nan 8.290 nan 0.000 0.493 515 V N -2.699 117.108 119.914 -0.178 0.000 3.049 515 V HA 0.839 4.964 4.120 0.008 0.000 0.309 515 V C -1.028 175.024 176.094 -0.070 0.000 1.148 515 V CA -1.071 61.211 62.300 -0.031 0.000 0.990 515 V CB 1.942 33.748 31.823 -0.028 0.000 1.039 515 V HN 0.905 nan 8.190 nan 0.000 0.430 516 E N 1.808 121.991 120.200 -0.029 0.000 2.186 516 E HA 0.525 4.879 4.350 0.008 0.000 0.255 516 E C -1.331 175.217 176.600 -0.087 0.000 0.881 516 E CA -0.479 55.886 56.400 -0.058 0.000 0.752 516 E CB 1.466 31.154 29.700 -0.020 0.000 1.176 516 E HN 0.956 nan 8.360 nan 0.000 0.421 517 c N 3.526 122.002 118.600 -0.206 0.000 2.350 517 c HA 0.727 5.301 4.570 0.008 0.000 0.348 517 c C 0.238 174.123 174.090 -0.342 0.000 1.260 517 c CA -0.379 55.738 56.329 -0.354 0.000 1.966 517 c CB 0.057 42.061 42.510 -0.844 0.000 2.380 517 c HN 0.814 nan 8.230 nan 0.000 0.535 518 S N 0.000 115.642 115.700 -0.097 0.000 2.498 518 S HA 0.000 4.475 4.470 0.008 0.000 0.327 518 S CA 0.000 58.235 58.200 0.058 0.000 1.107 518 S CB 0.000 63.218 63.200 0.030 0.000 0.593 518 S HN 0.000 nan 8.310 nan 0.000 0.517