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 3g6t_1_A DATA FIRST_RESID 437 DATA SEQUENCE SHMCLVCSDE ASGCHYGVLT CGSCKVFFKR AVEGRQHNYL CAGRNDCIID DATA SEQUENCE KIRRKNCPAC RYRKCLQAGM NLEARKTK 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 0.000 174.464 174.600 -0.226 0.000 0.000 437 S CA 0.000 58.032 58.200 -0.280 0.000 0.000 437 S CB 0.000 62.883 63.200 -0.528 0.000 0.000 438 H N 1.034 120.096 119.070 -0.013 0.000 2.750 438 H HA 0.667 5.223 4.556 -0.001 0.000 0.252 438 H C -0.192 175.133 175.328 -0.005 0.000 1.176 438 H CA -0.443 55.599 56.048 -0.010 0.000 0.987 438 H CB -0.300 29.458 29.762 -0.007 0.000 1.810 438 H HN 0.220 nan 8.280 nan 0.000 0.630 439 M N 0.832 120.521 119.600 0.148 0.000 2.393 439 M HA 0.257 4.736 4.480 -0.001 0.000 0.316 439 M C -0.339 175.991 176.300 0.050 0.000 1.087 439 M CA -0.972 54.396 55.300 0.113 0.000 0.937 439 M CB 2.549 35.218 32.600 0.114 0.000 1.668 439 M HN 0.314 nan 8.290 nan 0.000 0.438 440 C N 3.938 123.267 119.300 0.049 0.000 2.538 440 C HA 0.046 4.506 4.460 -0.001 0.000 0.408 440 C C 1.644 176.643 174.990 0.015 0.000 1.421 440 C CA 0.013 59.053 59.018 0.037 0.000 1.642 440 C CB -0.663 27.101 27.740 0.040 0.000 2.553 440 C HN 0.928 nan 8.230 nan 0.000 0.604 441 L N 5.276 126.502 121.223 0.005 0.000 2.599 441 L HA 0.020 4.360 4.340 -0.001 0.000 0.230 441 L C 1.760 178.621 176.870 -0.015 0.000 1.141 441 L CA 0.319 55.153 54.840 -0.011 0.000 0.877 441 L CB -0.163 41.882 42.059 -0.024 0.000 1.009 441 L HN 0.773 nan 8.230 nan 0.000 0.447 442 V N -1.232 118.677 119.914 -0.009 0.000 2.581 442 V HA -0.142 3.978 4.120 -0.001 0.000 0.240 442 V C 1.901 177.976 176.094 -0.031 0.000 1.054 442 V CA 1.306 63.595 62.300 -0.019 0.000 1.076 442 V CB 0.738 32.558 31.823 -0.005 0.000 0.748 442 V HN 0.714 nan 8.190 nan 0.000 0.474 443 C N -2.142 117.144 119.300 -0.025 0.000 3.559 443 C HA 0.454 4.913 4.460 -0.001 0.000 0.314 443 C C 1.675 176.654 174.990 -0.018 0.000 1.419 443 C CA 0.137 59.133 59.018 -0.036 0.000 1.775 443 C CB 0.409 28.117 27.740 -0.053 0.000 2.430 443 C HN 0.494 nan 8.230 nan 0.000 0.686 444 S N 0.865 116.563 115.700 -0.003 0.000 2.981 444 S HA -0.208 4.262 4.470 -0.001 0.000 0.274 444 S C 0.100 174.710 174.600 0.016 0.000 1.297 444 S CA 1.579 59.784 58.200 0.009 0.000 1.266 444 S CB -1.784 61.418 63.200 0.003 0.000 1.542 444 S HN 0.917 nan 8.310 nan 0.000 0.674 445 D N 1.677 122.083 120.400 0.010 0.000 2.349 445 D HA 0.113 4.753 4.640 -0.001 0.000 0.239 445 D C 0.444 176.762 176.300 0.030 0.000 1.315 445 D CA 0.139 54.147 54.000 0.012 0.000 0.937 445 D CB 0.281 41.085 40.800 0.007 0.000 1.133 445 D HN 0.417 nan 8.370 nan 0.000 0.489 446 E N -0.406 119.809 120.200 0.024 0.000 2.265 446 E HA 0.329 4.679 4.350 -0.001 0.000 0.272 446 E C -0.835 175.800 176.600 0.058 0.000 1.067 446 E CA -0.614 55.807 56.400 0.035 0.000 0.900 446 E CB 0.462 30.164 29.700 0.002 0.000 1.017 446 E HN 0.406 nan 8.360 nan 0.000 0.431 447 A N 3.346 126.213 122.820 0.078 0.000 2.445 447 A HA 0.118 4.438 4.320 -0.001 0.000 0.242 447 A C 0.838 178.475 177.584 0.088 0.000 1.075 447 A CA 0.309 52.397 52.037 0.084 0.000 0.777 447 A CB 0.542 19.579 19.000 0.061 0.000 1.013 447 A HN 0.742 nan 8.150 nan 0.000 0.493 448 S N 0.456 116.237 115.700 0.135 0.000 2.603 448 S HA 0.555 5.025 4.470 -0.001 0.000 0.232 448 S C 0.622 175.288 174.600 0.110 0.000 1.016 448 S CA 0.508 58.794 58.200 0.143 0.000 0.976 448 S CB -0.133 63.182 63.200 0.192 0.000 0.921 448 S HN 2.294 nan 8.310 nan 0.000 0.516 449 G N -0.034 108.738 108.800 -0.045 0.000 2.315 449 G HA2 0.325 4.285 3.960 -0.001 0.000 0.294 449 G HA3 0.325 4.285 3.960 -0.001 0.000 0.294 449 G C -1.540 172.970 174.900 -0.649 0.000 1.300 449 G CA -0.231 44.654 45.100 -0.358 0.000 0.843 449 G HN 0.570 nan 8.290 nan 0.000 0.527 450 C N 2.016 120.972 119.300 -0.573 0.000 2.200 450 C HA 0.744 5.203 4.460 -0.001 0.000 0.328 450 C C -0.304 174.381 174.990 -0.509 0.000 1.148 450 C CA -0.752 58.022 59.018 -0.408 0.000 1.624 450 C CB -2.048 25.566 27.740 -0.211 0.000 2.167 450 C HN 0.622 nan 8.230 nan 0.000 0.484 451 H N 4.651 123.663 119.070 -0.097 0.000 2.469 451 H HA 0.264 4.819 4.556 -0.000 0.000 0.342 451 H C -0.062 175.180 175.328 -0.143 0.000 1.115 451 H CA -0.325 55.591 56.048 -0.219 0.000 1.204 451 H CB 0.617 30.259 29.762 -0.201 0.000 1.492 451 H HN 0.758 nan 8.280 nan 0.000 0.499 452 Y N 0.993 121.363 120.300 0.118 0.000 3.396 452 Y HA -0.258 4.292 4.550 -0.001 0.000 0.214 452 Y C 1.608 177.488 175.900 -0.034 0.000 1.203 452 Y CA 1.394 59.528 58.100 0.056 0.000 1.401 452 Y CB -1.948 36.552 38.460 0.066 0.000 1.409 452 Y HN 1.175 nan 8.280 nan 0.000 0.594 453 G N -2.589 106.227 108.800 0.027 0.000 2.175 453 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.244 453 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.244 453 G C -0.202 174.672 174.900 -0.043 0.000 0.982 453 G CA -0.157 44.937 45.100 -0.010 0.000 0.641 453 G HN 0.756 nan 8.290 nan 0.000 0.527 454 V N 1.277 121.160 119.914 -0.051 0.000 3.007 454 V HA 0.561 4.681 4.120 -0.001 0.000 0.311 454 V C 0.498 176.552 176.094 -0.068 0.000 1.120 454 V CA -1.142 61.123 62.300 -0.059 0.000 0.980 454 V CB 2.154 33.940 31.823 -0.062 0.000 1.033 454 V HN 0.231 nan 8.190 nan 0.000 0.429 455 L N 4.219 125.404 121.223 -0.064 0.000 2.500 455 L HA 0.434 4.773 4.340 -0.001 0.000 0.272 455 L C 0.337 177.208 176.870 0.002 0.000 1.149 455 L CA 0.913 55.715 54.840 -0.064 0.000 0.897 455 L CB 0.675 42.705 42.059 -0.049 0.000 1.178 455 L HN 1.120 nan 8.230 nan 0.000 0.473 456 T N 0.812 115.410 114.554 0.073 0.000 2.816 456 T HA 0.410 4.759 4.350 -0.001 0.000 0.299 456 T C 0.000 174.833 174.700 0.220 0.000 1.230 456 T CA -0.936 61.256 62.100 0.154 0.000 1.007 456 T CB 1.621 70.610 68.868 0.202 0.000 1.289 456 T HN 0.694 nan 8.240 nan 0.000 0.508 457 C N 0.268 119.655 119.300 0.145 0.000 2.480 457 C HA 0.866 5.326 4.460 -0.001 0.000 0.358 457 C C 2.419 177.457 174.990 0.080 0.000 1.309 457 C CA 0.149 59.237 59.018 0.116 0.000 2.465 457 C CB -0.455 27.324 27.740 0.064 0.000 2.379 457 C HN 1.186 nan 8.230 nan 0.000 0.642 458 G N 0.724 109.537 108.800 0.022 0.000 2.422 458 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.218 458 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.218 458 G C 1.638 176.540 174.900 0.004 0.000 1.146 458 G CA 1.423 46.486 45.100 -0.063 0.000 0.769 458 G HN 1.115 nan 8.290 nan 0.000 0.547 459 S N -0.227 115.499 115.700 0.042 0.000 2.371 459 S HA -0.136 4.334 4.470 -0.001 0.000 0.224 459 S C 2.310 176.994 174.600 0.140 0.000 1.029 459 S CA 1.330 59.575 58.200 0.074 0.000 0.978 459 S CB -0.832 62.394 63.200 0.044 0.000 0.833 459 S HN 0.333 nan 8.310 nan 0.000 0.466 460 C N 2.124 121.499 119.300 0.126 0.000 2.435 460 C HA 0.121 4.581 4.460 -0.001 0.000 0.279 460 C C 2.781 177.964 174.990 0.322 0.000 1.321 460 C CA 0.853 59.999 59.018 0.214 0.000 1.752 460 C CB -1.120 26.703 27.740 0.139 0.000 1.959 460 C HN 0.776 nan 8.230 nan 0.000 0.500 461 K N 0.886 121.415 120.400 0.216 0.000 2.044 461 K HA -0.198 4.121 4.320 -0.001 0.000 0.210 461 K C 1.961 178.778 176.600 0.362 0.000 1.049 461 K CA 1.985 58.434 56.287 0.269 0.000 0.927 461 K CB -0.394 32.023 32.500 -0.138 0.000 0.713 461 K HN 0.339 nan 8.250 nan 0.000 0.443 462 V N 0.630 120.683 119.914 0.231 0.000 2.788 462 V HA -0.081 4.038 4.120 -0.001 0.000 0.251 462 V C 1.805 178.015 176.094 0.194 0.000 1.068 462 V CA 1.076 63.494 62.300 0.198 0.000 1.090 462 V CB -0.505 31.392 31.823 0.123 0.000 0.710 462 V HN 0.451 nan 8.190 nan 0.000 0.467 463 F N 0.638 120.659 119.950 0.119 0.000 2.065 463 F HA -0.253 4.273 4.527 -0.001 0.000 0.298 463 F C 1.941 177.821 175.800 0.133 0.000 1.112 463 F CA 2.704 60.766 58.000 0.102 0.000 1.212 463 F CB -0.555 38.503 39.000 0.097 0.000 0.975 463 F HN 0.307 nan 8.300 nan 0.000 0.476 464 F N 1.361 121.406 119.950 0.158 0.000 2.134 464 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 464 F C 2.369 178.085 175.800 -0.140 0.000 1.097 464 F CA 2.048 60.078 58.000 0.051 0.000 1.264 464 F CB -0.639 38.461 39.000 0.165 0.000 1.001 464 F HN -0.052 nan 8.300 nan 0.000 0.479 465 K N 0.715 121.019 120.400 -0.160 0.000 2.057 465 K HA -0.154 4.165 4.320 -0.001 0.000 0.207 465 K C 2.203 178.625 176.600 -0.296 0.000 1.049 465 K CA 1.633 57.725 56.287 -0.325 0.000 0.931 465 K CB -0.364 32.104 32.500 -0.052 0.000 0.714 465 K HN 0.205 nan 8.250 nan 0.000 0.440 466 R N -0.479 119.891 120.500 -0.218 0.000 2.115 466 R HA 0.013 4.352 4.340 -0.001 0.000 0.230 466 R C 2.236 178.384 176.300 -0.252 0.000 1.111 466 R CA 1.146 57.142 56.100 -0.172 0.000 0.976 466 R CB -0.338 29.891 30.300 -0.118 0.000 0.870 466 R HN 0.304 nan 8.270 nan 0.000 0.445 467 A N 0.501 122.970 122.820 -0.586 0.000 1.898 467 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 467 A C 2.199 179.464 177.584 -0.532 0.000 1.181 467 A CA 1.678 53.252 52.037 -0.773 0.000 0.620 467 A CB -0.451 17.986 19.000 -0.939 0.000 0.819 467 A HN 0.258 nan 8.150 nan 0.000 0.442 468 V N -0.816 118.772 119.914 -0.545 0.000 3.235 468 V HA 0.061 4.180 4.120 -0.001 0.000 0.259 468 V C 0.791 176.727 176.094 -0.264 0.000 1.133 468 V CA 0.799 62.855 62.300 -0.408 0.000 1.128 468 V CB -1.063 30.432 31.823 -0.546 0.000 0.757 468 V HN 0.676 nan 8.190 nan 0.000 0.469 469 E N 0.913 120.968 120.200 -0.240 0.000 2.313 469 E HA 0.516 4.866 4.350 -0.001 0.000 0.272 469 E C 1.018 177.537 176.600 -0.135 0.000 1.038 469 E CA 0.098 56.404 56.400 -0.155 0.000 0.863 469 E CB 1.254 30.877 29.700 -0.128 0.000 1.060 469 E HN 0.478 nan 8.360 nan 0.000 0.402 470 G N 3.111 111.834 108.800 -0.128 0.000 2.815 470 G HA2 -0.422 3.538 3.960 -0.001 0.000 0.326 470 G HA3 -0.422 3.538 3.960 -0.001 0.000 0.326 470 G C 0.277 175.070 174.900 -0.178 0.000 1.191 470 G CA 0.645 45.651 45.100 -0.158 0.000 0.965 470 G HN 0.898 nan 8.290 nan 0.000 0.564 471 R N -1.214 119.139 120.500 -0.246 0.000 3.876 471 R HA -0.168 4.171 4.340 -0.001 0.000 0.488 471 R C 1.275 177.414 176.300 -0.268 0.000 0.241 471 R CA 1.294 57.254 56.100 -0.233 0.000 1.529 471 R CB -1.318 28.889 30.300 -0.154 0.000 1.077 471 R HN 0.991 nan 8.270 nan 0.000 0.529 472 Q N 0.119 119.784 119.800 -0.225 0.000 2.424 472 Q HA -0.036 4.304 4.340 -0.001 0.000 0.204 472 Q C 0.379 176.240 176.000 -0.232 0.000 0.933 472 Q CA 1.166 56.849 55.803 -0.200 0.000 0.929 472 Q CB 0.167 28.819 28.738 -0.144 0.000 1.037 472 Q HN 0.612 nan 8.270 nan 0.000 0.511 473 H N -2.036 116.829 119.070 -0.341 0.000 3.882 473 H HA -0.184 4.372 4.556 -0.001 0.000 0.165 473 H C -0.400 174.686 175.328 -0.403 0.000 0.896 473 H CA 1.017 56.797 56.048 -0.447 0.000 1.243 473 H CB -1.276 27.959 29.762 -0.879 0.000 0.958 473 H HN 0.296 nan 8.280 nan 0.000 0.400 474 N N 0.777 119.366 118.700 -0.185 0.000 2.492 474 N HA 0.054 4.794 4.740 -0.001 0.000 0.260 474 N C -0.464 175.014 175.510 -0.053 0.000 1.215 474 N CA 0.506 53.421 53.050 -0.225 0.000 0.923 474 N CB 0.171 38.576 38.487 -0.135 0.000 1.092 474 N HN 0.096 nan 8.380 nan 0.000 0.448 475 Y N 1.801 122.110 120.300 0.014 0.000 2.330 475 Y HA 0.524 5.074 4.550 -0.001 0.000 0.336 475 Y C -0.023 175.902 175.900 0.042 0.000 1.036 475 Y CA -0.742 57.376 58.100 0.031 0.000 1.125 475 Y CB 0.881 39.360 38.460 0.032 0.000 1.194 475 Y HN 0.271 nan 8.280 nan 0.000 0.469 476 L N 2.672 124.021 121.223 0.210 0.000 2.408 476 L HA 0.486 4.826 4.340 -0.001 0.000 0.268 476 L C -0.782 176.149 176.870 0.101 0.000 0.986 476 L CA -0.452 54.467 54.840 0.131 0.000 0.820 476 L CB 1.974 44.088 42.059 0.091 0.000 1.303 476 L HN 0.803 nan 8.230 nan 0.000 0.411 477 C N 2.469 121.818 119.300 0.082 0.000 2.514 477 C HA 0.618 5.077 4.460 -0.001 0.000 0.392 477 C C 1.542 176.557 174.990 0.041 0.000 1.294 477 C CA -0.092 58.959 59.018 0.054 0.000 1.957 477 C CB 0.288 28.058 27.740 0.049 0.000 2.541 477 C HN 0.948 nan 8.230 nan 0.000 0.569 478 A N 4.395 127.233 122.820 0.030 0.000 2.275 478 A HA 0.430 4.750 4.320 -0.001 0.000 0.212 478 A C 1.161 178.756 177.584 0.018 0.000 1.201 478 A CA 0.819 52.870 52.037 0.024 0.000 0.843 478 A CB -0.354 18.658 19.000 0.020 0.000 0.873 478 A HN 1.123 nan 8.150 nan 0.000 0.492 479 G N -0.531 108.279 108.800 0.017 0.000 3.271 479 G HA2 0.422 4.382 3.960 -0.001 0.000 0.174 479 G HA3 0.422 4.382 3.960 -0.001 0.000 0.174 479 G C 0.299 175.208 174.900 0.015 0.000 1.385 479 G CA -0.587 44.520 45.100 0.012 0.000 0.979 479 G HN 0.226 nan 8.290 nan 0.000 0.610 480 R N 0.538 121.046 120.500 0.013 0.000 2.748 480 R HA 0.258 4.597 4.340 -0.001 0.000 0.395 480 R C -0.156 176.155 176.300 0.018 0.000 1.128 480 R CA -0.412 55.697 56.100 0.015 0.000 1.042 480 R CB 0.034 30.341 30.300 0.011 0.000 1.392 480 R HN 0.456 nan 8.270 nan 0.000 0.582 481 N N 2.403 121.116 118.700 0.023 0.000 2.721 481 N HA -0.170 4.569 4.740 -0.001 0.000 0.249 481 N C -0.707 174.814 175.510 0.017 0.000 1.072 481 N CA 1.814 54.880 53.050 0.027 0.000 0.710 481 N CB -0.584 37.923 38.487 0.033 0.000 0.993 481 N HN 0.569 nan 8.380 nan 0.000 0.547 482 D N -2.286 118.120 120.400 0.009 0.000 2.822 482 D HA 0.128 4.767 4.640 -0.001 0.000 0.327 482 D C 0.206 176.504 176.300 -0.004 0.000 1.577 482 D CA -0.390 53.611 54.000 0.003 0.000 0.785 482 D CB -0.967 39.835 40.800 0.002 0.000 1.199 482 D HN 0.097 nan 8.370 nan 0.000 0.443 483 C N 0.878 120.175 119.300 -0.006 0.000 2.702 483 C HA 0.204 4.664 4.460 -0.001 0.000 0.411 483 C C 1.187 176.164 174.990 -0.022 0.000 1.286 483 C CA -0.503 58.506 59.018 -0.015 0.000 1.979 483 C CB -0.300 27.427 27.740 -0.021 0.000 2.728 483 C HN 0.364 nan 8.230 nan 0.000 0.652 484 I N 3.914 124.470 120.570 -0.024 0.000 2.436 484 I HA 0.131 4.300 4.170 -0.001 0.000 0.289 484 I C 0.044 176.136 176.117 -0.041 0.000 1.083 484 I CA 0.479 61.762 61.300 -0.028 0.000 1.372 484 I CB 0.115 38.101 38.000 -0.023 0.000 1.408 484 I HN 0.386 nan 8.210 nan 0.000 0.516 485 I N 7.168 127.709 120.570 -0.048 0.000 2.337 485 I HA 0.273 4.442 4.170 -0.001 0.000 0.285 485 I C -0.186 175.895 176.117 -0.060 0.000 1.041 485 I CA -0.172 61.086 61.300 -0.070 0.000 1.199 485 I CB 0.185 38.133 38.000 -0.086 0.000 1.370 485 I HN 0.595 nan 8.210 nan 0.000 0.470 486 D N 4.735 125.101 120.400 -0.057 0.000 2.867 486 D HA 0.234 4.874 4.640 -0.001 0.000 0.308 486 D C 0.695 176.967 176.300 -0.047 0.000 1.202 486 D CA -0.692 53.282 54.000 -0.043 0.000 1.035 486 D CB 1.186 41.968 40.800 -0.029 0.000 1.427 486 D HN 0.130 nan 8.370 nan 0.000 0.570 487 K N -0.427 119.953 120.400 -0.033 0.000 2.057 487 K HA -0.053 4.267 4.320 -0.001 0.000 0.207 487 K C 1.952 178.532 176.600 -0.033 0.000 1.049 487 K CA 1.912 58.181 56.287 -0.031 0.000 0.931 487 K CB -0.398 32.090 32.500 -0.019 0.000 0.714 487 K HN 0.591 nan 8.250 nan 0.000 0.440 488 I N -2.649 117.904 120.570 -0.029 0.000 2.761 488 I HA -0.072 4.098 4.170 -0.001 0.000 0.261 488 I C 1.444 177.541 176.117 -0.033 0.000 1.198 488 I CA 0.886 62.171 61.300 -0.026 0.000 1.482 488 I CB -0.126 37.862 38.000 -0.020 0.000 1.100 488 I HN 0.027 nan 8.210 nan 0.000 0.445 489 R N 1.133 121.608 120.500 -0.043 0.000 2.365 489 R HA 0.195 4.534 4.340 -0.001 0.000 0.223 489 R C 2.230 178.484 176.300 -0.078 0.000 0.899 489 R CA -0.025 56.044 56.100 -0.050 0.000 1.059 489 R CB 0.123 30.397 30.300 -0.043 0.000 1.086 489 R HN 0.438 nan 8.270 nan 0.000 0.522 490 R N 1.115 121.555 120.500 -0.100 0.000 2.189 490 R HA -0.050 4.289 4.340 -0.001 0.000 0.223 490 R C 1.087 177.272 176.300 -0.191 0.000 1.092 490 R CA 1.127 57.130 56.100 -0.162 0.000 0.989 490 R CB -0.201 29.989 30.300 -0.184 0.000 0.876 490 R HN 0.049 nan 8.270 nan 0.000 0.457 491 K N 0.598 120.922 120.400 -0.127 0.000 2.283 491 K HA -0.019 4.300 4.320 -0.001 0.000 0.202 491 K C 1.291 177.841 176.600 -0.084 0.000 1.048 491 K CA 1.217 57.444 56.287 -0.101 0.000 0.948 491 K CB -0.067 32.404 32.500 -0.048 0.000 0.742 491 K HN 0.212 nan 8.250 nan 0.000 0.458 492 N N 0.198 118.852 118.700 -0.077 0.000 2.188 492 N HA -0.102 4.637 4.740 -0.001 0.000 0.184 492 N C 0.337 175.809 175.510 -0.062 0.000 1.018 492 N CA 0.774 53.792 53.050 -0.053 0.000 0.858 492 N CB 0.024 38.486 38.487 -0.041 0.000 0.989 492 N HN 0.078 nan 8.380 nan 0.000 0.426 493 C N 1.873 121.114 119.300 -0.098 0.000 3.002 493 C HA 0.403 4.863 4.460 -0.001 0.000 0.248 493 C C -1.640 173.248 174.990 -0.169 0.000 1.153 493 C CA -1.792 57.168 59.018 -0.096 0.000 1.502 493 C CB 0.258 27.965 27.740 -0.055 0.000 1.805 493 C HN 0.194 nan 8.230 nan 0.000 0.450 494 P HA -0.084 nan 4.420 nan 0.000 0.219 494 P C 1.501 178.623 177.300 -0.296 0.000 1.146 494 P CA 1.848 64.691 63.100 -0.428 0.000 0.808 494 P CB 0.163 31.305 31.700 -0.930 0.000 0.779 495 A N -0.667 122.074 122.820 -0.132 0.000 1.858 495 A HA -0.212 4.108 4.320 -0.001 0.000 0.216 495 A C 2.476 180.146 177.584 0.143 0.000 1.190 495 A CA 1.866 53.980 52.037 0.129 0.000 0.617 495 A CB -1.665 17.429 19.000 0.155 0.000 0.827 495 A HN 0.217 nan 8.150 nan 0.000 0.443 496 C N -1.375 117.955 119.300 0.050 0.000 2.440 496 C HA -0.012 4.448 4.460 -0.001 0.000 0.278 496 C C 2.831 177.833 174.990 0.020 0.000 1.295 496 C CA 1.121 60.160 59.018 0.034 0.000 1.738 496 C CB -1.264 26.473 27.740 -0.006 0.000 1.987 496 C HN 0.712 nan 8.230 nan 0.000 0.492 497 R N -0.588 119.883 120.500 -0.047 0.000 2.081 497 R HA -0.180 4.159 4.340 -0.001 0.000 0.235 497 R C 2.270 178.643 176.300 0.121 0.000 1.131 497 R CA 1.816 57.836 56.100 -0.133 0.000 0.960 497 R CB -0.598 29.375 30.300 -0.544 0.000 0.856 497 R HN 0.612 nan 8.270 nan 0.000 0.436 498 Y N 1.372 121.809 120.300 0.228 0.000 2.242 498 Y HA -0.186 4.364 4.550 0.000 0.000 0.291 498 Y C 2.435 178.487 175.900 0.254 0.000 1.137 498 Y CA 1.969 60.323 58.100 0.424 0.000 1.181 498 Y CB -0.262 38.451 38.460 0.422 0.000 0.989 498 Y HN 0.029 nan 8.280 nan 0.000 0.527 499 R N 0.564 121.144 120.500 0.132 0.000 2.096 499 R HA -0.156 4.183 4.340 -0.001 0.000 0.235 499 R C 2.115 178.388 176.300 -0.046 0.000 1.127 499 R CA 1.762 57.856 56.100 -0.010 0.000 0.968 499 R CB -0.192 30.142 30.300 0.057 0.000 0.861 499 R HN 0.274 nan 8.270 nan 0.000 0.440 500 K N -0.102 120.294 120.400 -0.007 0.000 2.097 500 K HA -0.097 4.223 4.320 -0.001 0.000 0.205 500 K C 2.206 178.780 176.600 -0.043 0.000 1.050 500 K CA 1.389 57.661 56.287 -0.025 0.000 0.938 500 K CB -0.097 32.389 32.500 -0.023 0.000 0.718 500 K HN 0.267 nan 8.250 nan 0.000 0.442 501 C N 1.105 120.395 119.300 -0.015 0.000 2.413 501 C HA -0.135 4.324 4.460 -0.001 0.000 0.277 501 C C 2.542 177.421 174.990 -0.184 0.000 1.228 501 C CA 0.727 59.709 59.018 -0.060 0.000 1.731 501 C CB -0.904 26.939 27.740 0.171 0.000 2.042 501 C HN 0.433 nan 8.230 nan 0.000 0.468 502 L N 0.067 121.167 121.223 -0.204 0.000 2.046 502 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 502 L C 2.768 179.570 176.870 -0.113 0.000 1.077 502 L CA 1.643 56.378 54.840 -0.174 0.000 0.747 502 L CB -0.841 41.083 42.059 -0.225 0.000 0.896 502 L HN 0.489 nan 8.230 nan 0.000 0.432 503 Q N -0.432 119.312 119.800 -0.093 0.000 2.224 503 Q HA -0.111 4.229 4.340 -0.001 0.000 0.203 503 Q C 2.237 178.201 176.000 -0.061 0.000 0.970 503 Q CA 1.261 57.028 55.803 -0.060 0.000 0.865 503 Q CB -0.124 28.589 28.738 -0.042 0.000 0.922 503 Q HN 0.543 nan 8.270 nan 0.000 0.445 504 A N -0.192 122.582 122.820 -0.078 0.000 2.167 504 A HA 0.234 4.554 4.320 -0.001 0.000 0.214 504 A C 1.502 179.036 177.584 -0.084 0.000 1.151 504 A CA 0.985 52.978 52.037 -0.073 0.000 0.735 504 A CB -0.078 18.878 19.000 -0.074 0.000 0.802 504 A HN 0.454 nan 8.150 nan 0.000 0.467 505 G N -1.855 106.884 108.800 -0.103 0.000 2.168 505 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.197 505 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.197 505 G C 0.165 174.984 174.900 -0.134 0.000 0.997 505 G CA -0.014 45.033 45.100 -0.089 0.000 0.658 505 G HN 0.324 nan 8.290 nan 0.000 0.513 506 M N 1.627 121.063 119.600 -0.273 0.000 2.248 506 M HA 0.292 4.772 4.480 -0.001 0.000 0.345 506 M C 0.460 176.567 176.300 -0.322 0.000 1.243 506 M CA 0.591 55.599 55.300 -0.487 0.000 1.090 506 M CB 0.229 32.115 32.600 -1.190 0.000 1.683 506 M HN 0.578 nan 8.290 nan 0.000 0.450 507 N N 2.661 121.324 118.700 -0.061 0.000 2.446 507 N HA 0.154 4.893 4.740 -0.001 0.000 0.272 507 N C -0.512 175.177 175.510 0.299 0.000 1.127 507 N CA -0.670 52.498 53.050 0.196 0.000 0.896 507 N CB 1.277 39.839 38.487 0.125 0.000 1.658 507 N HN 0.432 nan 8.380 nan 0.000 0.483 508 L N 0.971 122.373 121.223 0.298 0.000 2.046 508 L HA -0.027 4.312 4.340 -0.001 0.000 0.208 508 L C 1.820 178.848 176.870 0.263 0.000 1.077 508 L CA 1.843 56.831 54.840 0.246 0.000 0.747 508 L CB -0.553 41.561 42.059 0.092 0.000 0.896 508 L HN 0.644 nan 8.230 nan 0.000 0.432 509 E N -0.647 119.658 120.200 0.174 0.000 2.485 509 E HA 0.070 4.420 4.350 -0.001 0.000 0.194 509 E C 1.971 178.644 176.600 0.122 0.000 1.098 509 E CA 0.611 57.089 56.400 0.130 0.000 0.878 509 E CB -0.071 29.682 29.700 0.088 0.000 0.939 509 E HN 0.438 nan 8.360 nan 0.000 0.503 510 A N 0.800 123.714 122.820 0.156 0.000 1.978 510 A HA -0.199 4.120 4.320 -0.001 0.000 0.220 510 A C 2.200 179.830 177.584 0.076 0.000 1.170 510 A CA 1.149 53.250 52.037 0.106 0.000 0.636 510 A CB -0.214 18.855 19.000 0.115 0.000 0.810 510 A HN 0.114 nan 8.150 nan 0.000 0.448 511 R N -0.130 120.426 120.500 0.093 0.000 2.055 511 R HA -0.036 4.304 4.340 -0.001 0.000 0.228 511 R C 1.516 177.844 176.300 0.048 0.000 1.143 511 R CA 1.523 57.657 56.100 0.056 0.000 0.945 511 R CB -0.231 30.105 30.300 0.060 0.000 0.841 511 R HN 0.458 nan 8.270 nan 0.000 0.429 512 K N -0.119 120.317 120.400 0.059 0.000 2.616 512 K HA -0.011 4.309 4.320 -0.001 0.000 0.192 512 K C 0.934 177.557 176.600 0.038 0.000 1.031 512 K CA 0.714 57.028 56.287 0.045 0.000 1.004 512 K CB 0.235 32.764 32.500 0.049 0.000 0.810 512 K HN 0.098 nan 8.250 nan 0.000 0.497 513 T N 1.455 116.033 114.554 0.040 0.000 3.144 513 T HA 0.059 4.408 4.350 -0.001 0.000 0.249 513 T C 0.270 174.983 174.700 0.021 0.000 1.089 513 T CA 0.666 62.785 62.100 0.031 0.000 0.989 513 T CB -0.237 68.652 68.868 0.035 0.000 0.992 513 T HN 0.492 nan 8.240 nan 0.000 0.540 514 K N 0.000 120.412 120.400 0.019 0.000 2.780 514 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 514 K CA 0.000 56.294 56.287 0.012 0.000 0.838 514 K CB 0.000 32.506 32.500 0.010 0.000 1.064 514 K HN 0.000 nan 8.250 nan 0.000 0.543