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 3g9o_1_A DATA FIRST_RESID 437 DATA SEQUENCE SHMCLVCSDE ASGCHYGVLT CGSCKVFFKR AVEGQHNYLC AGRNDCIIDK DATA SEQUENCE IRRKNCPACR YRKCLQAGMN LEARK 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 437 S HA 0.000 nan 4.470 nan 0.000 0.000 437 S C 0.000 174.525 174.600 -0.125 0.000 0.000 437 S CA 0.000 58.082 58.200 -0.197 0.000 0.000 437 S CB 0.000 63.137 63.200 -0.105 0.000 0.000 438 H N -0.184 118.874 119.070 -0.019 0.000 3.192 438 H HA 0.621 5.178 4.556 0.001 0.000 0.247 438 H C -0.553 174.767 175.328 -0.013 0.000 1.203 438 H CA -0.349 55.689 56.048 -0.018 0.000 0.973 438 H CB -0.825 28.928 29.762 -0.014 0.000 2.500 438 H HN 0.663 nan 8.280 nan 0.000 0.678 439 M N 1.096 120.829 119.600 0.221 0.000 2.465 439 M HA 0.454 4.932 4.480 -0.003 0.000 0.316 439 M C -0.640 175.700 176.300 0.066 0.000 1.121 439 M CA -1.085 54.307 55.300 0.153 0.000 0.934 439 M CB 1.890 34.574 32.600 0.140 0.000 1.692 439 M HN 0.442 nan 8.290 nan 0.000 0.444 440 C N 5.252 124.582 119.300 0.050 0.000 2.634 440 C HA 0.153 4.611 4.460 -0.003 0.000 0.418 440 C C 1.539 176.540 174.990 0.017 0.000 1.373 440 C CA -0.216 58.823 59.018 0.035 0.000 1.756 440 C CB -0.866 26.896 27.740 0.037 0.000 2.589 440 C HN 1.015 nan 8.230 nan 0.000 0.602 441 L N 5.217 126.444 121.223 0.006 0.000 2.478 441 L HA -0.026 4.313 4.340 -0.003 0.000 0.223 441 L C 1.939 178.802 176.870 -0.013 0.000 1.140 441 L CA 0.570 55.405 54.840 -0.008 0.000 0.842 441 L CB -0.276 41.771 42.059 -0.021 0.000 0.953 441 L HN 0.769 nan 8.230 nan 0.000 0.452 442 V N -1.008 118.902 119.914 -0.007 0.000 2.436 442 V HA -0.167 3.951 4.120 -0.003 0.000 0.240 442 V C 2.000 178.081 176.094 -0.022 0.000 1.040 442 V CA 1.467 63.758 62.300 -0.014 0.000 1.052 442 V CB 0.443 32.265 31.823 -0.001 0.000 0.707 442 V HN 0.724 nan 8.190 nan 0.000 0.469 443 C N -1.947 117.343 119.300 -0.017 0.000 3.336 443 C HA 0.471 4.929 4.460 -0.003 0.000 0.291 443 C C 1.585 176.567 174.990 -0.013 0.000 1.363 443 C CA 0.042 59.044 59.018 -0.027 0.000 1.737 443 C CB 0.261 27.976 27.740 -0.042 0.000 2.274 443 C HN 0.525 nan 8.230 nan 0.000 0.663 444 S N 0.809 116.509 115.700 0.000 0.000 3.084 444 S HA -0.189 4.279 4.470 -0.003 0.000 0.277 444 S C -0.054 174.555 174.600 0.015 0.000 1.295 444 S CA 1.444 59.651 58.200 0.011 0.000 1.170 444 S CB -1.814 61.389 63.200 0.006 0.000 1.412 444 S HN 0.909 nan 8.310 nan 0.000 0.669 445 D N 1.661 122.066 120.400 0.008 0.000 2.369 445 D HA 0.315 4.953 4.640 -0.003 0.000 0.241 445 D C 0.431 176.738 176.300 0.012 0.000 1.271 445 D CA 0.032 54.035 54.000 0.005 0.000 0.942 445 D CB 0.403 41.205 40.800 0.003 0.000 1.129 445 D HN 0.303 nan 8.370 nan 0.000 0.476 446 E N -0.069 120.127 120.200 -0.007 0.000 2.415 446 E HA 0.300 4.648 4.350 -0.003 0.000 0.260 446 E C -1.054 175.555 176.600 0.015 0.000 1.016 446 E CA -0.295 56.092 56.400 -0.022 0.000 0.924 446 E CB 0.290 29.955 29.700 -0.058 0.000 0.961 446 E HN 0.362 nan 8.360 nan 0.000 0.459 447 A N 3.781 126.622 122.820 0.035 0.000 2.425 447 A HA 0.287 4.605 4.320 -0.003 0.000 0.249 447 A C 0.960 178.572 177.584 0.047 0.000 1.084 447 A CA 0.292 52.359 52.037 0.050 0.000 0.781 447 A CB 0.402 19.427 19.000 0.043 0.000 1.019 447 A HN 0.835 nan 8.150 nan 0.000 0.490 448 S N 1.189 116.944 115.700 0.092 0.000 2.511 448 S HA 0.521 4.989 4.470 -0.003 0.000 0.214 448 S C 0.815 175.442 174.600 0.045 0.000 0.997 448 S CA 0.629 58.893 58.200 0.107 0.000 0.908 448 S CB -0.201 63.109 63.200 0.184 0.000 0.803 448 S HN 2.301 nan 8.310 nan 0.000 0.504 449 G N -0.182 108.553 108.800 -0.108 0.000 2.345 449 G HA2 0.275 4.233 3.960 -0.003 0.000 0.285 449 G HA3 0.275 4.233 3.960 -0.003 0.000 0.285 449 G C -1.510 173.044 174.900 -0.577 0.000 1.297 449 G CA -0.262 44.643 45.100 -0.325 0.000 0.875 449 G HN 0.604 nan 8.290 nan 0.000 0.506 450 C N 1.733 120.714 119.300 -0.531 0.000 2.239 450 C HA 0.800 5.258 4.460 -0.003 0.000 0.325 450 C C -0.529 174.167 174.990 -0.490 0.000 1.231 450 C CA -0.702 58.078 59.018 -0.397 0.000 1.652 450 C CB -1.616 26.006 27.740 -0.196 0.000 2.284 450 C HN 0.647 nan 8.230 nan 0.000 0.499 451 H N 4.993 123.991 119.070 -0.120 0.000 2.529 451 H HA 0.288 4.841 4.556 -0.006 0.000 0.348 451 H C -0.154 175.067 175.328 -0.179 0.000 1.079 451 H CA -0.241 55.647 56.048 -0.267 0.000 1.198 451 H CB 0.754 30.352 29.762 -0.272 0.000 1.521 451 H HN 0.794 nan 8.280 nan 0.000 0.514 452 Y N 1.142 121.519 120.300 0.129 0.000 3.491 452 Y HA -0.254 4.296 4.550 -0.000 0.000 0.215 452 Y C 1.618 177.506 175.900 -0.021 0.000 1.219 452 Y CA 1.425 59.565 58.100 0.066 0.000 1.485 452 Y CB -1.971 36.538 38.460 0.081 0.000 1.450 452 Y HN 1.144 nan 8.280 nan 0.000 0.603 453 G N -2.784 106.051 108.800 0.058 0.000 2.194 453 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.236 453 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.236 453 G C -0.184 174.698 174.900 -0.030 0.000 0.987 453 G CA -0.173 44.933 45.100 0.010 0.000 0.635 453 G HN 0.758 nan 8.290 nan 0.000 0.520 454 V N 0.980 120.869 119.914 -0.041 0.000 2.789 454 V HA 0.681 4.800 4.120 -0.003 0.000 0.311 454 V C 0.111 176.167 176.094 -0.063 0.000 1.073 454 V CA -0.955 61.313 62.300 -0.054 0.000 0.921 454 V CB 1.937 33.722 31.823 -0.064 0.000 1.009 454 V HN 0.470 nan 8.190 nan 0.000 0.426 455 L N 5.027 126.212 121.223 -0.062 0.000 2.500 455 L HA 0.540 4.879 4.340 -0.003 0.000 0.272 455 L C 0.357 177.219 176.870 -0.013 0.000 1.149 455 L CA 1.202 56.003 54.840 -0.064 0.000 0.897 455 L CB 0.052 42.084 42.059 -0.046 0.000 1.178 455 L HN 1.042 nan 8.230 nan 0.000 0.473 456 T N 1.415 115.984 114.554 0.025 0.000 2.843 456 T HA 0.521 4.869 4.350 -0.003 0.000 0.302 456 T C 0.119 174.926 174.700 0.179 0.000 1.232 456 T CA -0.557 61.612 62.100 0.114 0.000 1.009 456 T CB 0.576 69.548 68.868 0.174 0.000 1.254 456 T HN 0.846 nan 8.240 nan 0.000 0.504 457 C N 0.444 119.824 119.300 0.133 0.000 2.563 457 C HA 0.822 5.280 4.460 -0.003 0.000 0.358 457 C C 2.366 177.427 174.990 0.118 0.000 1.336 457 C CA 0.227 59.316 59.018 0.118 0.000 2.454 457 C CB -0.661 27.117 27.740 0.063 0.000 2.448 457 C HN 1.173 nan 8.230 nan 0.000 0.670 458 G N 0.608 109.447 108.800 0.066 0.000 2.422 458 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.218 458 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.218 458 G C 1.664 176.577 174.900 0.022 0.000 1.140 458 G CA 1.265 46.355 45.100 -0.016 0.000 0.775 458 G HN 1.142 nan 8.290 nan 0.000 0.545 459 S N -0.269 115.463 115.700 0.053 0.000 2.383 459 S HA -0.134 4.334 4.470 -0.003 0.000 0.227 459 S C 2.297 176.984 174.600 0.146 0.000 1.026 459 S CA 1.373 59.621 58.200 0.080 0.000 0.981 459 S CB -0.818 62.411 63.200 0.049 0.000 0.818 459 S HN 0.303 nan 8.310 nan 0.000 0.472 460 C N 1.909 121.291 119.300 0.136 0.000 2.450 460 C HA 0.157 4.615 4.460 -0.003 0.000 0.279 460 C C 2.763 177.945 174.990 0.321 0.000 1.335 460 C CA 0.762 59.909 59.018 0.215 0.000 1.749 460 C CB -1.091 26.730 27.740 0.136 0.000 1.963 460 C HN 0.767 nan 8.230 nan 0.000 0.501 461 K N 0.912 121.442 120.400 0.217 0.000 2.020 461 K HA -0.206 4.112 4.320 -0.003 0.000 0.212 461 K C 1.995 178.810 176.600 0.360 0.000 1.050 461 K CA 2.014 58.445 56.287 0.240 0.000 0.929 461 K CB -0.479 31.898 32.500 -0.205 0.000 0.714 461 K HN 0.323 nan 8.250 nan 0.000 0.443 462 V N 0.762 120.813 119.914 0.229 0.000 2.719 462 V HA -0.126 3.992 4.120 -0.003 0.000 0.252 462 V C 1.899 178.125 176.094 0.220 0.000 1.065 462 V CA 1.382 63.802 62.300 0.200 0.000 1.086 462 V CB -0.507 31.388 31.823 0.120 0.000 0.700 462 V HN 0.455 nan 8.190 nan 0.000 0.467 463 F N 0.328 120.370 119.950 0.153 0.000 2.102 463 F HA -0.201 4.323 4.527 -0.004 0.000 0.298 463 F C 1.915 177.845 175.800 0.216 0.000 1.105 463 F CA 2.443 60.536 58.000 0.155 0.000 1.239 463 F CB -0.542 38.544 39.000 0.144 0.000 0.991 463 F HN 0.293 nan 8.300 nan 0.000 0.474 464 F N 1.447 121.523 119.950 0.211 0.000 2.102 464 F HA -0.140 4.385 4.527 -0.003 0.000 0.298 464 F C 2.453 178.210 175.800 -0.071 0.000 1.105 464 F CA 2.116 60.185 58.000 0.115 0.000 1.239 464 F CB -0.745 38.379 39.000 0.207 0.000 0.991 464 F HN -0.072 nan 8.300 nan 0.000 0.474 465 K N 0.798 121.172 120.400 -0.044 0.000 2.044 465 K HA -0.207 4.111 4.320 -0.003 0.000 0.210 465 K C 2.207 178.657 176.600 -0.251 0.000 1.049 465 K CA 1.856 58.009 56.287 -0.224 0.000 0.927 465 K CB -0.438 32.076 32.500 0.023 0.000 0.713 465 K HN 0.249 nan 8.250 nan 0.000 0.443 466 R N -0.541 119.847 120.500 -0.187 0.000 2.096 466 R HA -0.033 4.305 4.340 -0.003 0.000 0.235 466 R C 2.327 178.445 176.300 -0.303 0.000 1.127 466 R CA 1.258 57.237 56.100 -0.201 0.000 0.968 466 R CB -0.426 29.785 30.300 -0.148 0.000 0.861 466 R HN 0.314 nan 8.270 nan 0.000 0.440 467 A N 0.351 122.896 122.820 -0.458 0.000 1.898 467 A HA -0.086 4.232 4.320 -0.003 0.000 0.216 467 A C 2.285 179.614 177.584 -0.426 0.000 1.181 467 A CA 1.200 52.920 52.037 -0.527 0.000 0.620 467 A CB -0.382 18.164 19.000 -0.757 0.000 0.819 467 A HN 0.122 nan 8.150 nan 0.000 0.442 468 V N -0.159 119.450 119.914 -0.508 0.000 2.453 468 V HA -0.182 3.936 4.120 -0.003 0.000 0.247 468 V C 2.387 178.330 176.094 -0.251 0.000 1.048 468 V CA 2.017 64.080 62.300 -0.395 0.000 1.049 468 V CB -0.574 30.864 31.823 -0.643 0.000 0.672 468 V HN 0.609 nan 8.190 nan 0.000 0.457 469 E N -0.256 119.791 120.200 -0.254 0.000 2.152 469 E HA -0.010 4.338 4.350 -0.003 0.000 0.192 469 E C 1.453 177.955 176.600 -0.164 0.000 0.983 469 E CA 0.956 57.252 56.400 -0.173 0.000 0.818 469 E CB -0.027 29.587 29.700 -0.144 0.000 0.758 469 E HN 0.651 nan 8.360 nan 0.000 0.467 470 G N 0.293 108.975 108.800 -0.197 0.000 3.019 470 G HA2 0.241 4.199 3.960 -0.003 0.000 0.152 470 G HA3 0.241 4.199 3.960 -0.003 0.000 0.152 470 G C -0.604 174.126 174.900 -0.284 0.000 1.320 470 G CA -0.451 44.528 45.100 -0.202 0.000 1.013 470 G HN 0.069 nan 8.290 nan 0.000 0.593 471 Q N -0.885 118.724 119.800 -0.318 0.000 2.221 471 Q HA 0.508 4.846 4.340 -0.003 0.000 0.242 471 Q C -0.433 175.202 176.000 -0.608 0.000 0.940 471 Q CA -0.518 55.005 55.803 -0.466 0.000 0.896 471 Q CB 1.081 29.612 28.738 -0.346 0.000 1.226 471 Q HN 0.805 nan 8.270 nan 0.000 0.463 472 H N 0.096 118.761 119.070 -0.675 0.000 3.038 472 H HA 0.296 4.850 4.556 -0.003 0.000 0.223 472 H C -1.011 173.755 175.328 -0.938 0.000 1.400 472 H CA -0.402 54.921 56.048 -1.208 0.000 1.153 472 H CB -0.088 28.969 29.762 -1.175 0.000 2.234 472 H HN 0.865 nan 8.280 nan 0.000 0.541 473 N N 1.816 120.149 118.700 -0.612 0.000 3.254 473 N HA 0.003 4.741 4.740 -0.003 0.000 0.308 473 N C -0.834 174.597 175.510 -0.131 0.000 1.281 473 N CA -0.279 52.605 53.050 -0.278 0.000 1.212 473 N CB 0.076 38.443 38.487 -0.201 0.000 1.478 473 N HN 0.215 nan 8.380 nan 0.000 0.548 474 Y N 0.463 120.793 120.300 0.049 0.000 2.316 474 Y HA 0.377 4.925 4.550 -0.003 0.000 0.324 474 Y C 0.231 176.171 175.900 0.067 0.000 1.267 474 Y CA -0.678 57.461 58.100 0.065 0.000 1.311 474 Y CB 0.786 39.311 38.460 0.108 0.000 1.267 474 Y HN 0.142 nan 8.280 nan 0.000 0.516 475 L N 1.885 123.246 121.223 0.230 0.000 2.409 475 L HA 0.438 4.777 4.340 -0.003 0.000 0.272 475 L C -0.867 176.070 176.870 0.113 0.000 0.980 475 L CA -0.670 54.253 54.840 0.138 0.000 0.826 475 L CB 1.452 43.568 42.059 0.095 0.000 1.268 475 L HN 0.862 nan 8.230 nan 0.000 0.407 476 C N 3.322 122.680 119.300 0.096 0.000 2.536 476 C HA 0.647 5.106 4.460 -0.003 0.000 0.396 476 C C 1.592 176.611 174.990 0.049 0.000 1.279 476 C CA 0.040 59.099 59.018 0.069 0.000 2.148 476 C CB 0.483 28.262 27.740 0.066 0.000 2.584 476 C HN 0.968 nan 8.230 nan 0.000 0.579 477 A N 4.036 126.878 122.820 0.036 0.000 2.238 477 A HA 0.443 4.761 4.320 -0.003 0.000 0.210 477 A C 1.147 178.744 177.584 0.022 0.000 1.179 477 A CA 0.848 52.901 52.037 0.027 0.000 0.827 477 A CB -0.354 18.659 19.000 0.021 0.000 0.856 477 A HN 1.142 nan 8.150 nan 0.000 0.488 478 G N -0.557 108.256 108.800 0.023 0.000 3.410 478 G HA2 0.415 4.373 3.960 -0.003 0.000 0.189 478 G HA3 0.415 4.373 3.960 -0.003 0.000 0.189 478 G C 0.353 175.266 174.900 0.022 0.000 1.404 478 G CA -0.509 44.602 45.100 0.018 0.000 0.898 478 G HN 0.194 nan 8.290 nan 0.000 0.650 479 R N 0.145 120.657 120.500 0.020 0.000 2.700 479 R HA 0.262 4.600 4.340 -0.003 0.000 0.399 479 R C -0.188 176.128 176.300 0.026 0.000 1.115 479 R CA -0.134 55.979 56.100 0.022 0.000 1.058 479 R CB -0.128 30.182 30.300 0.016 0.000 1.389 479 R HN 0.609 nan 8.270 nan 0.000 0.582 480 N N 1.815 120.534 118.700 0.032 0.000 2.741 480 N HA -0.178 4.560 4.740 -0.003 0.000 0.250 480 N C -0.703 174.825 175.510 0.031 0.000 1.115 480 N CA 1.338 54.412 53.050 0.040 0.000 0.724 480 N CB -0.513 38.001 38.487 0.046 0.000 1.090 480 N HN 0.505 nan 8.380 nan 0.000 0.558 481 D N -1.560 118.853 120.400 0.021 0.000 2.865 481 D HA 0.164 4.802 4.640 -0.003 0.000 0.347 481 D C -0.326 175.978 176.300 0.007 0.000 1.498 481 D CA -0.397 53.611 54.000 0.014 0.000 0.787 481 D CB -0.782 40.024 40.800 0.011 0.000 1.190 481 D HN 0.148 nan 8.370 nan 0.000 0.445 482 C N 0.943 120.247 119.300 0.007 0.000 2.657 482 C HA 0.238 4.696 4.460 -0.003 0.000 0.420 482 C C 1.206 176.190 174.990 -0.011 0.000 1.323 482 C CA -0.527 58.489 59.018 -0.003 0.000 1.894 482 C CB -0.491 27.246 27.740 -0.006 0.000 2.681 482 C HN 0.370 nan 8.230 nan 0.000 0.613 483 I N 4.491 125.053 120.570 -0.014 0.000 2.533 483 I HA 0.132 4.300 4.170 -0.003 0.000 0.284 483 I C 0.139 176.238 176.117 -0.030 0.000 1.109 483 I CA 0.603 61.891 61.300 -0.019 0.000 1.412 483 I CB 0.223 38.213 38.000 -0.016 0.000 1.396 483 I HN 0.379 nan 8.210 nan 0.000 0.543 484 I N 6.430 126.978 120.570 -0.036 0.000 2.371 484 I HA 0.278 4.446 4.170 -0.003 0.000 0.282 484 I C -0.356 175.734 176.117 -0.046 0.000 1.031 484 I CA -0.394 60.873 61.300 -0.055 0.000 1.180 484 I CB 0.253 38.214 38.000 -0.066 0.000 1.336 484 I HN 0.576 nan 8.210 nan 0.000 0.467 485 D N 4.469 124.842 120.400 -0.044 0.000 2.687 485 D HA 0.282 4.921 4.640 -0.003 0.000 0.264 485 D C 0.818 177.096 176.300 -0.038 0.000 1.091 485 D CA -0.776 53.204 54.000 -0.033 0.000 1.123 485 D CB 1.257 42.043 40.800 -0.023 0.000 1.407 485 D HN 0.164 nan 8.370 nan 0.000 0.591 486 K N -0.580 119.804 120.400 -0.027 0.000 2.063 486 K HA -0.063 4.256 4.320 -0.003 0.000 0.208 486 K C 1.724 178.305 176.600 -0.031 0.000 1.048 486 K CA 1.520 57.790 56.287 -0.027 0.000 0.928 486 K CB -0.223 32.267 32.500 -0.018 0.000 0.713 486 K HN 0.519 nan 8.250 nan 0.000 0.442 487 I N -0.126 120.427 120.570 -0.028 0.000 2.400 487 I HA -0.115 4.053 4.170 -0.003 0.000 0.248 487 I C 2.093 178.188 176.117 -0.036 0.000 1.109 487 I CA 0.647 61.931 61.300 -0.028 0.000 1.425 487 I CB -0.022 37.966 38.000 -0.020 0.000 1.094 487 I HN 0.092 nan 8.210 nan 0.000 0.425 488 R N 1.006 121.482 120.500 -0.039 0.000 2.299 488 R HA -0.009 4.329 4.340 -0.003 0.000 0.197 488 R C 2.198 178.455 176.300 -0.070 0.000 0.971 488 R CA 0.159 56.231 56.100 -0.046 0.000 1.030 488 R CB -0.118 30.160 30.300 -0.037 0.000 0.932 488 R HN 0.432 nan 8.270 nan 0.000 0.477 489 R N 1.173 121.621 120.500 -0.086 0.000 2.152 489 R HA -0.105 4.233 4.340 -0.003 0.000 0.232 489 R C 1.203 177.400 176.300 -0.172 0.000 1.117 489 R CA 1.255 57.270 56.100 -0.141 0.000 0.981 489 R CB -0.217 29.993 30.300 -0.150 0.000 0.870 489 R HN 0.077 nan 8.270 nan 0.000 0.451 490 K N 0.389 120.720 120.400 -0.114 0.000 2.283 490 K HA -0.029 4.289 4.320 -0.003 0.000 0.202 490 K C 1.290 177.837 176.600 -0.088 0.000 1.048 490 K CA 1.181 57.410 56.287 -0.098 0.000 0.948 490 K CB -0.070 32.398 32.500 -0.053 0.000 0.742 490 K HN 0.233 nan 8.250 nan 0.000 0.458 491 N N 0.359 119.012 118.700 -0.078 0.000 2.106 491 N HA -0.114 4.625 4.740 -0.003 0.000 0.188 491 N C 0.440 175.914 175.510 -0.061 0.000 1.029 491 N CA 0.836 53.853 53.050 -0.055 0.000 0.848 491 N CB -0.023 38.440 38.487 -0.041 0.000 1.007 491 N HN 0.072 nan 8.380 nan 0.000 0.423 492 C N 1.594 120.842 119.300 -0.085 0.000 2.653 492 C HA 0.428 4.886 4.460 -0.003 0.000 0.291 492 C C -1.651 173.267 174.990 -0.120 0.000 1.064 492 C CA -1.785 57.190 59.018 -0.072 0.000 1.469 492 C CB 0.415 28.137 27.740 -0.030 0.000 1.861 492 C HN 0.234 nan 8.230 nan 0.000 0.434 493 P HA -0.060 nan 4.420 nan 0.000 0.218 493 P C 1.537 178.792 177.300 -0.074 0.000 1.149 493 P CA 1.776 64.701 63.100 -0.291 0.000 0.817 493 P CB 0.162 31.354 31.700 -0.846 0.000 0.785 494 A N -0.642 122.204 122.820 0.042 0.000 1.865 494 A HA -0.247 4.071 4.320 -0.003 0.000 0.217 494 A C 2.403 180.131 177.584 0.240 0.000 1.191 494 A CA 2.047 54.259 52.037 0.293 0.000 0.623 494 A CB -1.718 17.425 19.000 0.237 0.000 0.826 494 A HN 0.234 nan 8.150 nan 0.000 0.444 495 C N -1.588 117.783 119.300 0.118 0.000 2.450 495 C HA 0.052 4.510 4.460 -0.003 0.000 0.279 495 C C 2.763 177.795 174.990 0.069 0.000 1.335 495 C CA 0.880 59.946 59.018 0.081 0.000 1.749 495 C CB -1.292 26.466 27.740 0.030 0.000 1.963 495 C HN 0.687 nan 8.230 nan 0.000 0.501 496 R N -0.407 120.110 120.500 0.029 0.000 2.081 496 R HA -0.171 4.167 4.340 -0.003 0.000 0.235 496 R C 2.225 178.662 176.300 0.229 0.000 1.131 496 R CA 1.685 57.762 56.100 -0.039 0.000 0.960 496 R CB -0.484 29.546 30.300 -0.450 0.000 0.856 496 R HN 0.623 nan 8.270 nan 0.000 0.436 497 Y N 1.164 121.671 120.300 0.346 0.000 2.242 497 Y HA -0.152 4.396 4.550 -0.004 0.000 0.291 497 Y C 2.406 178.448 175.900 0.236 0.000 1.137 497 Y CA 1.795 60.163 58.100 0.446 0.000 1.181 497 Y CB -0.225 38.496 38.460 0.436 0.000 0.989 497 Y HN -0.006 nan 8.280 nan 0.000 0.527 498 R N 0.593 121.169 120.500 0.126 0.000 2.081 498 R HA -0.161 4.178 4.340 -0.003 0.000 0.235 498 R C 2.164 178.436 176.300 -0.047 0.000 1.131 498 R CA 1.836 57.931 56.100 -0.008 0.000 0.960 498 R CB -0.193 30.143 30.300 0.060 0.000 0.856 498 R HN 0.246 nan 8.270 nan 0.000 0.436 499 K N -0.215 120.184 120.400 -0.001 0.000 2.097 499 K HA -0.101 4.217 4.320 -0.003 0.000 0.205 499 K C 2.171 178.743 176.600 -0.047 0.000 1.050 499 K CA 1.371 57.645 56.287 -0.020 0.000 0.938 499 K CB -0.071 32.422 32.500 -0.010 0.000 0.718 499 K HN 0.295 nan 8.250 nan 0.000 0.442 500 C N 0.943 120.224 119.300 -0.031 0.000 2.432 500 C HA -0.075 4.383 4.460 -0.003 0.000 0.277 500 C C 2.559 177.424 174.990 -0.209 0.000 1.249 500 C CA 0.563 59.523 59.018 -0.097 0.000 1.725 500 C CB -0.797 26.996 27.740 0.088 0.000 2.028 500 C HN 0.420 nan 8.230 nan 0.000 0.477 501 L N 0.243 121.326 121.223 -0.232 0.000 2.046 501 L HA -0.223 4.115 4.340 -0.003 0.000 0.208 501 L C 2.699 179.495 176.870 -0.123 0.000 1.077 501 L CA 1.731 56.452 54.840 -0.198 0.000 0.747 501 L CB -0.823 41.081 42.059 -0.257 0.000 0.896 501 L HN 0.406 nan 8.230 nan 0.000 0.432 502 Q N 0.030 119.771 119.800 -0.099 0.000 2.124 502 Q HA -0.178 4.160 4.340 -0.003 0.000 0.202 502 Q C 2.130 178.092 176.000 -0.063 0.000 0.977 502 Q CA 1.700 57.466 55.803 -0.063 0.000 0.850 502 Q CB -0.076 28.635 28.738 -0.045 0.000 0.901 502 Q HN 0.492 nan 8.270 nan 0.000 0.429 503 A N -0.788 121.984 122.820 -0.079 0.000 2.168 503 A HA 0.217 4.535 4.320 -0.003 0.000 0.215 503 A C 1.535 179.069 177.584 -0.084 0.000 1.152 503 A CA 1.007 52.999 52.037 -0.075 0.000 0.716 503 A CB -0.489 18.464 19.000 -0.079 0.000 0.794 503 A HN 0.656 nan 8.150 nan 0.000 0.465 504 G N -1.945 106.795 108.800 -0.100 0.000 2.144 504 G HA2 -0.207 3.752 3.960 -0.003 0.000 0.218 504 G HA3 -0.207 3.752 3.960 -0.003 0.000 0.218 504 G C 0.151 174.981 174.900 -0.116 0.000 0.988 504 G CA 0.044 45.095 45.100 -0.082 0.000 0.659 504 G HN 0.355 nan 8.290 nan 0.000 0.522 505 M N 0.680 120.131 119.600 -0.248 0.000 2.251 505 M HA 0.318 4.796 4.480 -0.003 0.000 0.343 505 M C 0.619 176.789 176.300 -0.217 0.000 1.245 505 M CA 1.023 56.066 55.300 -0.429 0.000 1.061 505 M CB 0.153 32.071 32.600 -1.137 0.000 1.723 505 M HN 0.666 nan 8.290 nan 0.000 0.449 506 N N 1.400 120.112 118.700 0.020 0.000 2.504 506 N HA 0.316 5.054 4.740 -0.003 0.000 0.268 506 N C -0.387 175.291 175.510 0.280 0.000 1.184 506 N CA -0.907 52.282 53.050 0.231 0.000 0.875 506 N CB 1.096 39.664 38.487 0.135 0.000 1.630 506 N HN 0.570 nan 8.380 nan 0.000 0.486 507 L N -0.636 120.724 121.223 0.228 0.000 2.156 507 L HA 0.052 4.390 4.340 -0.003 0.000 0.208 507 L C 0.943 177.933 176.870 0.199 0.000 1.095 507 L CA 1.263 56.188 54.840 0.143 0.000 0.770 507 L CB -0.126 41.932 42.059 -0.001 0.000 0.914 507 L HN 0.748 nan 8.230 nan 0.000 0.439 508 E N -0.054 120.233 120.200 0.145 0.000 2.311 508 E HA 0.133 4.481 4.350 -0.003 0.000 0.198 508 E C 1.277 177.947 176.600 0.116 0.000 1.115 508 E CA 0.161 56.632 56.400 0.117 0.000 1.140 508 E CB 0.222 29.969 29.700 0.078 0.000 1.204 508 E HN 0.259 nan 8.360 nan 0.000 0.446 509 A N 0.572 123.485 122.820 0.156 0.000 1.877 509 A HA -0.195 4.123 4.320 -0.003 0.000 0.216 509 A C 2.108 179.742 177.584 0.084 0.000 1.186 509 A CA 1.105 53.212 52.037 0.116 0.000 0.620 509 A CB -0.143 18.940 19.000 0.138 0.000 0.822 509 A HN 0.212 nan 8.150 nan 0.000 0.443 510 R N 0.276 120.833 120.500 0.094 0.000 2.127 510 R HA -0.090 4.248 4.340 -0.003 0.000 0.228 510 R C 0.554 176.885 176.300 0.051 0.000 1.125 510 R CA 1.375 57.514 56.100 0.064 0.000 0.904 510 R CB -0.525 29.818 30.300 0.071 0.000 0.831 510 R HN 0.456 nan 8.270 nan 0.000 0.431 511 K N 0.000 120.434 120.400 0.056 0.000 2.780 511 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 511 K CA 0.000 56.313 56.287 0.043 0.000 0.838 511 K CB 0.000 32.526 32.500 0.043 0.000 1.064 511 K HN 0.000 nan 8.250 nan 0.000 0.543