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 1r4r_1_B DATA FIRST_RESID 434 DATA SEQUENCE MKPARPCLVC SDEASGCHYG VLTCGSCKVF FKRAVEGQHN YLCAGRNDCI DATA SEQUENCE IDKIRRKNCP ACRYRKCLQA GMNLEAR 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 434 M HA 0.000 nan 4.480 nan 0.000 0.000 434 M C 0.000 176.302 176.300 0.004 0.000 0.000 434 M CA 0.000 55.302 55.300 0.003 0.000 0.000 434 M CB 0.000 32.602 32.600 0.003 0.000 0.000 435 K N -0.534 119.868 120.400 0.004 0.000 3.281 435 K HA -0.117 nan 4.320 nan 0.000 0.295 435 K C -2.416 174.188 176.600 0.006 0.000 1.233 435 K CA 0.406 56.697 56.287 0.006 0.000 0.866 435 K CB -1.588 30.916 32.500 0.007 0.000 1.265 435 K HN 0.016 8.268 8.250 0.004 0.000 0.482 436 P HA 0.088 nan 4.420 nan 0.000 0.245 436 P C -1.698 175.605 177.300 0.005 0.000 1.740 436 P CA -0.970 62.133 63.100 0.005 0.000 1.125 436 P CB -0.468 31.235 31.700 0.003 0.000 1.747 437 A N 4.527 127.351 122.820 0.007 0.000 3.168 437 A HA 0.102 nan 4.320 nan 0.000 0.260 437 A C -1.327 176.260 177.584 0.004 0.000 1.598 437 A CA -1.086 50.954 52.037 0.005 0.000 1.285 437 A CB -0.861 18.144 19.000 0.008 0.000 1.149 437 A HN -0.271 7.849 8.150 0.009 0.035 0.630 438 R N -0.927 119.574 120.500 0.002 0.000 1.383 438 R HA -0.277 nan 4.340 nan 0.000 0.410 438 R C -2.999 173.304 176.300 0.005 0.000 1.316 438 R CA -0.688 55.412 56.100 -0.000 0.000 1.123 438 R CB -0.915 29.381 30.300 -0.006 0.000 3.323 438 R HN -0.680 7.508 8.270 0.001 0.083 0.492 439 P HA 0.055 nan 4.420 nan 0.000 0.271 439 P C -0.673 176.634 177.300 0.011 0.000 1.216 439 P CA -0.168 62.938 63.100 0.009 0.000 0.776 439 P CB 0.514 32.217 31.700 0.005 0.000 0.881 440 C N 5.058 124.370 119.300 0.021 0.000 2.592 440 C HA -0.097 nan 4.460 nan 0.000 0.408 440 C C 1.139 176.138 174.990 0.016 0.000 1.436 440 C CA 0.385 59.420 59.018 0.029 0.000 1.595 440 C CB -0.271 27.498 27.740 0.047 0.000 2.487 440 C HN 0.492 8.542 8.230 0.024 0.195 0.610 441 L N 8.251 129.478 121.223 0.005 0.000 2.261 441 L HA -0.193 nan 4.340 nan 0.000 0.216 441 L C -0.379 176.486 176.870 -0.008 0.000 1.114 441 L CA 2.724 57.559 54.840 -0.008 0.000 0.777 441 L CB 0.203 42.249 42.059 -0.022 0.000 0.910 441 L HN 0.300 8.432 8.230 0.006 0.102 0.440 442 V N -3.850 116.067 119.914 0.004 0.000 2.300 442 V HA -0.192 nan 4.120 nan 0.000 0.233 442 V C 0.809 176.918 176.094 0.024 0.000 1.052 442 V CA 2.558 64.865 62.300 0.011 0.000 1.026 442 V CB 0.004 31.846 31.823 0.032 0.000 0.661 442 V HN -0.672 7.476 8.190 0.016 0.052 0.470 443 C N -1.384 117.939 119.300 0.038 0.000 4.166 443 C HA 0.060 nan 4.460 nan 0.000 0.291 443 C C 0.212 175.213 174.990 0.019 0.000 1.326 443 C CA 0.705 59.742 59.018 0.030 0.000 1.755 443 C CB 0.581 28.342 27.740 0.034 0.000 2.155 443 C HN -0.045 8.213 8.230 0.047 0.000 0.516 444 S N -1.380 114.332 115.700 0.020 0.000 1.775 444 S HA -0.056 nan 4.470 nan 0.000 0.162 444 S C -0.902 173.707 174.600 0.017 0.000 0.678 444 S CA 0.045 58.253 58.200 0.014 0.000 1.725 444 S CB 0.619 63.825 63.200 0.009 0.000 1.064 444 S HN -0.143 8.183 8.310 0.027 0.000 0.410 445 D N 3.596 124.009 120.400 0.021 0.000 2.443 445 D HA -0.086 nan 4.640 nan 0.000 0.234 445 D C -0.169 176.146 176.300 0.026 0.000 1.172 445 D CA 1.214 55.227 54.000 0.022 0.000 0.878 445 D CB 1.230 42.046 40.800 0.026 0.000 1.204 445 D HN -0.623 7.761 8.370 0.023 0.000 0.453 446 E N 1.808 122.022 120.200 0.023 0.000 2.168 446 E HA -0.176 nan 4.350 nan 0.000 0.254 446 E C -0.362 176.260 176.600 0.036 0.000 1.228 446 E CA -0.057 56.357 56.400 0.024 0.000 0.956 446 E CB -1.524 28.187 29.700 0.019 0.000 1.031 446 E HN 0.222 8.594 8.360 0.020 0.000 0.441 447 A N 5.124 127.967 122.820 0.039 0.000 2.275 447 A HA 0.057 nan 4.320 nan 0.000 0.276 447 A C -0.821 176.799 177.584 0.060 0.000 1.232 447 A CA 0.449 52.523 52.037 0.061 0.000 0.814 447 A CB 1.164 20.195 19.000 0.052 0.000 1.145 447 A HN -0.088 8.080 8.150 0.030 0.000 0.508 448 S N -1.236 114.513 115.700 0.081 0.000 2.387 448 S HA 0.109 nan 4.470 nan 0.000 0.211 448 S C -0.678 173.889 174.600 -0.055 0.000 1.055 448 S CA -1.002 57.236 58.200 0.064 0.000 1.133 448 S CB 1.337 64.617 63.200 0.132 0.000 1.235 448 S HN -0.125 8.254 8.310 0.116 0.000 0.425 449 G N 2.324 111.030 108.800 -0.157 0.000 2.978 449 G HA2 -0.391 nan 3.960 nan 0.000 0.686 449 G HA3 -0.391 nan 3.960 nan 0.000 0.686 449 G C -0.333 174.205 174.900 -0.605 0.000 1.288 449 G CA -0.770 44.146 45.100 -0.305 0.000 1.026 449 G HN 0.087 8.323 8.290 -0.089 0.000 0.587 450 C N 4.243 123.329 119.300 -0.356 0.000 2.437 450 C HA -0.240 nan 4.460 nan 0.000 0.399 450 C C -0.061 174.691 174.990 -0.395 0.000 1.478 450 C CA 0.593 59.441 59.018 -0.283 0.000 1.538 450 C CB -1.230 26.425 27.740 -0.142 0.000 2.506 450 C HN -0.022 8.068 8.230 -0.233 0.000 0.603 451 H N 4.766 123.837 119.070 0.002 0.000 2.667 451 H HA 0.269 nan 4.556 nan 0.000 0.353 451 H C -0.417 174.966 175.328 0.092 0.000 1.072 451 H CA -1.113 54.935 56.048 0.001 0.000 1.214 451 H CB 2.781 32.608 29.762 0.109 0.000 1.600 451 H HN 0.575 8.725 8.280 -0.035 0.109 0.527 452 Y N 2.794 123.192 120.300 0.163 0.000 3.875 452 Y HA -0.504 nan 4.550 nan 0.000 0.216 452 Y C -0.178 175.740 175.900 0.030 0.000 1.148 452 Y CA 0.916 59.090 58.100 0.124 0.000 1.629 452 Y CB -1.668 36.926 38.460 0.224 0.000 1.506 452 Y HN 0.938 9.025 8.280 -0.322 0.000 0.629 453 G N -5.015 103.831 108.800 0.078 0.000 2.391 453 G HA2 -0.385 nan 3.960 nan 0.000 0.204 453 G HA3 -0.385 nan 3.960 nan 0.000 0.204 453 G C -1.363 173.527 174.900 -0.017 0.000 1.012 453 G CA -0.274 44.837 45.100 0.019 0.000 0.651 453 G HN 0.004 8.284 8.290 0.038 0.033 0.494 454 V N 0.341 120.246 119.914 -0.016 0.000 3.181 454 V HA 0.376 nan 4.120 nan 0.000 0.308 454 V C -1.463 174.612 176.094 -0.032 0.000 1.214 454 V CA -2.000 60.277 62.300 -0.038 0.000 1.053 454 V CB 3.854 35.643 31.823 -0.057 0.000 1.069 454 V HN -0.314 7.888 8.190 0.020 0.000 0.441 455 L N 3.446 124.643 121.223 -0.043 0.000 2.562 455 L HA 0.106 nan 4.340 nan 0.000 0.271 455 L C -1.173 175.707 176.870 0.016 0.000 1.167 455 L CA 1.449 56.265 54.840 -0.039 0.000 0.917 455 L CB -0.489 41.549 42.059 -0.034 0.000 1.187 455 L HN 0.432 8.636 8.230 -0.044 0.000 0.482 456 T N -1.834 112.769 114.554 0.083 0.000 2.883 456 T HA 0.422 nan 4.350 nan 0.000 0.301 456 T C -0.558 174.281 174.700 0.233 0.000 1.158 456 T CA -2.298 59.896 62.100 0.156 0.000 1.007 456 T CB 3.130 72.119 68.868 0.203 0.000 1.186 456 T HN -0.326 7.953 8.240 0.066 0.000 0.499 457 C N -0.899 118.501 119.300 0.168 0.000 2.553 457 C HA 0.461 nan 4.460 nan 0.000 0.345 457 C C 1.608 176.682 174.990 0.139 0.000 1.369 457 C CA -1.364 57.741 59.018 0.144 0.000 2.447 457 C CB 1.119 28.914 27.740 0.092 0.000 2.358 457 C HN 0.274 8.585 8.230 0.135 0.000 0.676 458 G N -1.338 107.515 108.800 0.088 0.000 2.448 458 G HA2 -0.368 nan 3.960 nan 0.000 0.219 458 G HA3 -0.368 nan 3.960 nan 0.000 0.219 458 G C 0.706 175.628 174.900 0.037 0.000 1.127 458 G CA 2.375 47.486 45.100 0.018 0.000 0.766 458 G HN 0.836 9.180 8.290 0.089 0.000 0.552 459 S N 1.628 117.367 115.700 0.064 0.000 2.336 459 S HA -0.264 nan 4.470 nan 0.000 0.214 459 S C 1.800 176.484 174.600 0.140 0.000 1.032 459 S CA 4.047 62.292 58.200 0.075 0.000 1.001 459 S CB -0.128 63.105 63.200 0.054 0.000 0.953 459 S HN -0.490 7.835 8.310 0.066 0.025 0.430 460 C N 2.258 121.658 119.300 0.166 0.000 2.403 460 C HA -0.328 nan 4.460 nan 0.000 0.279 460 C C 1.848 176.980 174.990 0.235 0.000 1.269 460 C CA 3.981 63.147 59.018 0.247 0.000 1.774 460 C CB -1.973 25.883 27.740 0.193 0.000 1.993 460 C HN -0.119 8.191 8.230 0.134 0.000 0.496 461 K N 0.217 120.722 120.400 0.175 0.000 1.991 461 K HA -0.316 nan 4.320 nan 0.000 0.212 461 K C 2.223 178.931 176.600 0.181 0.000 1.049 461 K CA 3.367 59.768 56.287 0.190 0.000 0.932 461 K CB -0.144 32.305 32.500 -0.084 0.000 0.717 461 K HN -0.194 8.118 8.250 0.136 0.020 0.441 462 V N -4.648 115.344 119.914 0.130 0.000 2.626 462 V HA -0.268 nan 4.120 nan 0.000 0.252 462 V C 1.680 177.858 176.094 0.140 0.000 1.067 462 V CA 2.983 65.349 62.300 0.110 0.000 1.081 462 V CB -1.276 30.596 31.823 0.082 0.000 0.686 462 V HN -0.682 7.569 8.190 0.102 0.000 0.468 463 F N 3.035 123.002 119.950 0.028 0.000 2.113 463 F HA -0.443 nan 4.527 nan 0.000 0.297 463 F C 0.774 176.588 175.800 0.023 0.000 1.103 463 F CA 3.349 61.364 58.000 0.024 0.000 1.248 463 F CB 0.939 39.969 39.000 0.050 0.000 0.999 463 F HN -0.424 7.936 8.300 0.299 0.119 0.475 464 F N -0.386 119.349 119.950 -0.358 0.000 2.293 464 F HA -0.405 nan 4.527 nan 0.000 0.300 464 F C 1.444 176.956 175.800 -0.481 0.000 1.086 464 F CA 3.014 60.711 58.000 -0.506 0.000 1.375 464 F CB 0.078 38.834 39.000 -0.407 0.000 1.045 464 F HN 0.145 8.515 8.300 0.117 0.000 0.516 465 K N -0.802 119.287 120.400 -0.519 0.000 2.076 465 K HA -0.273 nan 4.320 nan 0.000 0.204 465 K C 2.040 178.440 176.600 -0.334 0.000 1.051 465 K CA 2.144 58.131 56.287 -0.500 0.000 0.949 465 K CB -0.218 32.157 32.500 -0.207 0.000 0.726 465 K HN -0.532 7.530 8.250 -0.284 0.018 0.443 466 R N -0.914 119.467 120.500 -0.199 0.000 2.115 466 R HA -0.212 nan 4.340 nan 0.000 0.230 466 R C 2.306 178.487 176.300 -0.200 0.000 1.111 466 R CA 2.694 58.730 56.100 -0.106 0.000 0.976 466 R CB -0.165 30.170 30.300 0.059 0.000 0.870 466 R HN -0.096 7.910 8.270 -0.136 0.182 0.445 467 A N -2.912 119.684 122.820 -0.373 0.000 2.067 467 A HA 0.013 nan 4.320 nan 0.000 0.217 467 A C 0.656 177.665 177.584 -0.958 0.000 1.156 467 A CA 2.344 53.988 52.037 -0.654 0.000 0.683 467 A CB -0.111 18.383 19.000 -0.843 0.000 0.808 467 A HN 0.154 7.831 8.150 -0.425 0.218 0.455 468 V N -6.986 112.533 119.914 -0.659 0.000 2.685 468 V HA 0.206 nan 4.120 nan 0.000 0.244 468 V C 1.353 177.293 176.094 -0.256 0.000 1.054 468 V CA 1.388 63.413 62.300 -0.459 0.000 1.076 468 V CB -0.627 30.895 31.823 -0.503 0.000 0.725 468 V HN -0.890 6.889 8.190 -0.632 0.032 0.467 469 E N 1.355 121.414 120.200 -0.235 0.000 2.007 469 E HA -0.111 nan 4.350 nan 0.000 0.194 469 E C 1.138 177.689 176.600 -0.082 0.000 0.999 469 E CA 1.599 57.921 56.400 -0.129 0.000 0.811 469 E CB 0.443 30.078 29.700 -0.107 0.000 0.762 469 E HN -0.473 7.711 8.360 -0.292 0.000 0.450 470 G N -0.660 108.089 108.800 -0.086 0.000 2.572 470 G HA2 -0.045 nan 3.960 nan 0.000 0.261 470 G HA3 -0.045 nan 3.960 nan 0.000 0.261 470 G C -1.768 173.144 174.900 0.020 0.000 1.197 470 G CA -0.633 44.443 45.100 -0.040 0.000 0.870 470 G HN -0.292 7.925 8.290 -0.122 0.000 0.548 471 Q N 0.544 120.345 119.800 0.002 0.000 2.311 471 Q HA -0.050 nan 4.340 nan 0.000 0.272 471 Q C -0.639 175.336 176.000 -0.042 0.000 1.012 471 Q CA 1.359 57.150 55.803 -0.020 0.000 0.891 471 Q CB 0.398 29.098 28.738 -0.064 0.000 1.201 471 Q HN 0.286 8.544 8.270 -0.020 0.000 0.391 472 H N 2.023 120.899 119.070 -0.324 0.000 1.920 472 H HA 0.094 nan 4.556 nan 0.000 0.186 472 H C -0.370 174.595 175.328 -0.604 0.000 0.924 472 H CA -0.590 55.098 56.048 -0.601 0.000 1.039 472 H CB -0.249 28.979 29.762 -0.890 0.000 1.126 472 H HN 0.422 8.499 8.280 -0.338 0.000 0.379 473 N N 0.792 118.937 118.700 -0.924 0.000 2.666 473 N HA -0.403 nan 4.740 nan 0.000 0.274 473 N C -1.154 174.195 175.510 -0.269 0.000 1.043 473 N CA 0.432 53.186 53.050 -0.494 0.000 0.782 473 N CB -0.934 37.362 38.487 -0.317 0.000 0.912 473 N HN 0.029 7.421 8.380 -1.647 0.000 0.556 474 Y N -0.403 119.887 120.300 -0.017 0.000 2.385 474 Y HA -0.148 nan 4.550 nan 0.000 0.346 474 Y C 0.575 176.497 175.900 0.037 0.000 1.270 474 Y CA 0.489 58.618 58.100 0.047 0.000 1.472 474 Y CB 0.878 39.408 38.460 0.116 0.000 1.354 474 Y HN -0.106 8.121 8.280 -0.089 0.000 0.611 475 L N 1.695 123.055 121.223 0.228 0.000 2.446 475 L HA 0.244 nan 4.340 nan 0.000 0.268 475 L C -1.166 175.769 176.870 0.108 0.000 0.975 475 L CA -0.835 54.083 54.840 0.129 0.000 0.848 475 L CB 1.776 43.882 42.059 0.080 0.000 1.225 475 L HN 0.180 8.575 8.230 0.274 0.000 0.410 476 C N 5.520 124.877 119.300 0.095 0.000 2.629 476 C HA 0.073 nan 4.460 nan 0.000 0.410 476 C C 0.994 176.013 174.990 0.048 0.000 1.339 476 C CA 0.076 59.135 59.018 0.068 0.000 1.810 476 C CB 0.213 27.993 27.740 0.067 0.000 2.549 476 C HN 0.480 8.770 8.230 0.100 0.000 0.589 477 A N 8.285 131.127 122.820 0.036 0.000 2.412 477 A HA 0.274 nan 4.320 nan 0.000 0.253 477 A C -1.021 176.576 177.584 0.021 0.000 1.334 477 A CA 0.102 52.155 52.037 0.027 0.000 0.929 477 A CB -0.187 18.826 19.000 0.021 0.000 0.983 477 A HN 0.634 8.804 8.150 0.034 0.000 0.508 478 G N -1.243 107.571 108.800 0.024 0.000 2.933 478 G HA2 0.256 nan 3.960 nan 0.000 0.203 478 G HA3 0.256 nan 3.960 nan 0.000 0.203 478 G C -0.651 174.261 174.900 0.021 0.000 1.170 478 G CA 0.492 45.604 45.100 0.019 0.000 0.880 478 G HN -0.832 7.388 8.290 0.030 0.088 0.573 479 R N 0.739 121.251 120.500 0.019 0.000 3.179 479 R HA 0.157 nan 4.340 nan 0.000 0.317 479 R C -0.596 175.717 176.300 0.022 0.000 1.331 479 R CA -0.729 55.382 56.100 0.019 0.000 1.184 479 R CB -0.305 30.003 30.300 0.014 0.000 1.408 479 R HN 0.384 8.664 8.270 0.016 0.000 0.598 480 N N -2.051 116.666 118.700 0.028 0.000 2.708 480 N HA -0.357 nan 4.740 nan 0.000 0.251 480 N C -1.838 173.688 175.510 0.027 0.000 1.017 480 N CA 1.160 54.230 53.050 0.033 0.000 0.742 480 N CB -0.691 37.817 38.487 0.035 0.000 0.943 480 N HN 0.350 8.676 8.380 0.030 0.072 0.539 481 D N -7.047 113.367 120.400 0.023 0.000 3.629 481 D HA 0.111 nan 4.640 nan 0.000 0.306 481 D C -0.640 175.669 176.300 0.015 0.000 1.431 481 D CA -0.913 53.097 54.000 0.017 0.000 0.748 481 D CB -0.718 40.090 40.800 0.013 0.000 1.315 481 D HN -0.408 7.968 8.370 0.023 0.008 0.667 482 C N 0.797 120.107 119.300 0.017 0.000 2.527 482 C HA 0.125 nan 4.460 nan 0.000 0.396 482 C C 0.449 175.445 174.990 0.010 0.000 1.289 482 C CA -0.250 58.776 59.018 0.012 0.000 2.047 482 C CB 0.149 27.896 27.740 0.012 0.000 2.568 482 C HN -0.358 7.886 8.230 0.023 0.000 0.573 483 I N 4.304 124.877 120.570 0.005 0.000 2.710 483 I HA -0.110 nan 4.170 nan 0.000 0.286 483 I C -0.247 175.870 176.117 0.001 0.000 1.181 483 I CA 0.900 62.202 61.300 0.003 0.000 1.430 483 I CB 0.707 38.708 38.000 0.001 0.000 1.367 483 I HN 0.326 8.538 8.210 0.004 0.000 0.577 484 I N 3.813 124.385 120.570 0.004 0.000 3.424 484 I HA 0.205 nan 4.170 nan 0.000 0.339 484 I C -1.333 174.785 176.117 0.003 0.000 1.549 484 I CA -3.104 58.198 61.300 0.003 0.000 1.049 484 I CB -0.657 37.353 38.000 0.017 0.000 1.439 484 I HN -0.060 8.154 8.210 0.006 0.000 0.500 485 D N 1.149 121.548 120.400 -0.000 0.000 2.372 485 D HA -0.063 nan 4.640 nan 0.000 0.243 485 D C 0.306 176.605 176.300 -0.003 0.000 1.297 485 D CA -0.456 53.545 54.000 0.001 0.000 0.958 485 D CB 0.397 41.197 40.800 -0.000 0.000 1.114 485 D HN -0.587 7.782 8.370 -0.002 0.000 0.496 486 K N -2.520 117.880 120.400 -0.000 0.000 2.173 486 K HA -0.335 nan 4.320 nan 0.000 0.207 486 K C 0.357 176.951 176.600 -0.010 0.000 1.046 486 K CA 2.470 58.756 56.287 -0.002 0.000 0.929 486 K CB -0.255 32.246 32.500 0.002 0.000 0.720 486 K HN 0.291 8.543 8.250 0.002 0.000 0.453 487 I N -3.797 116.766 120.570 -0.011 0.000 2.404 487 I HA -0.164 nan 4.170 nan 0.000 0.231 487 I C 1.608 177.712 176.117 -0.023 0.000 1.064 487 I CA 2.105 63.396 61.300 -0.015 0.000 1.383 487 I CB 0.249 38.242 38.000 -0.011 0.000 1.171 487 I HN -0.824 7.497 8.210 -0.008 -0.116 0.422 488 R N -0.948 119.540 120.500 -0.020 0.000 2.397 488 R HA -0.338 nan 4.340 nan 0.000 0.213 488 R C 2.039 178.316 176.300 -0.038 0.000 1.102 488 R CA 2.178 58.263 56.100 -0.025 0.000 1.040 488 R CB -1.252 29.038 30.300 -0.017 0.000 0.844 488 R HN -0.504 7.953 8.270 -0.015 -0.196 0.478 489 R N -2.546 117.929 120.500 -0.042 0.000 2.241 489 R HA -0.271 nan 4.340 nan 0.000 0.224 489 R C 0.624 176.855 176.300 -0.115 0.000 1.101 489 R CA 2.199 58.262 56.100 -0.062 0.000 0.995 489 R CB -0.909 29.363 30.300 -0.047 0.000 0.870 489 R HN -0.610 7.540 8.270 -0.034 0.099 0.463 490 K N -2.968 117.370 120.400 -0.104 0.000 2.211 490 K HA -0.016 nan 4.320 nan 0.000 0.201 490 K C 1.269 177.799 176.600 -0.116 0.000 1.052 490 K CA 1.115 57.323 56.287 -0.132 0.000 0.973 490 K CB -0.230 32.214 32.500 -0.094 0.000 0.766 490 K HN -0.686 7.470 8.250 -0.075 0.049 0.466 491 N N -0.621 118.032 118.700 -0.077 0.000 2.036 491 N HA -0.287 nan 4.740 nan 0.000 0.199 491 N C -0.173 175.301 175.510 -0.059 0.000 1.036 491 N CA 2.303 55.320 53.050 -0.055 0.000 0.870 491 N CB 0.213 38.679 38.487 -0.035 0.000 1.055 491 N HN -0.420 7.821 8.380 -0.066 0.099 0.436 492 C N 0.340 119.599 119.300 -0.069 0.000 2.521 492 C HA 0.526 nan 4.460 nan 0.000 0.291 492 C C -1.970 172.955 174.990 -0.108 0.000 1.074 492 C CA -3.547 55.435 59.018 -0.061 0.000 1.495 492 C CB 0.455 28.186 27.740 -0.015 0.000 1.862 492 C HN -0.109 8.078 8.230 -0.072 0.000 0.418 493 P HA -0.024 nan 4.420 nan 0.000 0.242 493 P C -0.286 176.871 177.300 -0.238 0.000 1.197 493 P CA 1.678 64.538 63.100 -0.400 0.000 0.765 493 P CB 0.007 31.226 31.700 -0.802 0.000 0.936 494 A N -1.906 120.872 122.820 -0.070 0.000 1.970 494 A HA -0.061 nan 4.320 nan 0.000 0.216 494 A C 1.771 179.461 177.584 0.177 0.000 1.170 494 A CA 2.617 54.736 52.037 0.136 0.000 0.645 494 A CB -0.435 18.663 19.000 0.163 0.000 0.816 494 A HN -0.242 7.793 8.150 -0.059 0.080 0.447 495 C N -1.395 117.970 119.300 0.109 0.000 2.519 495 C HA -0.036 nan 4.460 nan 0.000 0.281 495 C C 1.531 176.598 174.990 0.128 0.000 1.331 495 C CA 2.683 61.762 59.018 0.102 0.000 1.725 495 C CB -1.087 26.687 27.740 0.056 0.000 2.079 495 C HN -0.553 7.616 8.230 0.058 0.095 0.496 496 R N 0.349 120.939 120.500 0.150 0.000 2.105 496 R HA -0.382 nan 4.340 nan 0.000 0.239 496 R C 1.483 177.996 176.300 0.354 0.000 1.135 496 R CA 3.812 60.052 56.100 0.234 0.000 0.967 496 R CB -0.177 30.264 30.300 0.235 0.000 0.861 496 R HN -0.238 8.087 8.270 0.091 0.000 0.442 497 Y N -1.095 119.370 120.300 0.275 0.000 2.200 497 Y HA -0.337 nan 4.550 nan 0.000 0.290 497 Y C 1.139 177.100 175.900 0.101 0.000 1.137 497 Y CA 2.856 61.043 58.100 0.145 0.000 1.163 497 Y CB -0.001 38.572 38.460 0.188 0.000 0.988 497 Y HN -0.627 7.941 8.280 0.488 0.004 0.518 498 R N -1.183 119.368 120.500 0.086 0.000 2.091 498 R HA -0.462 nan 4.340 nan 0.000 0.238 498 R C 2.287 178.540 176.300 -0.079 0.000 1.136 498 R CA 3.409 59.491 56.100 -0.029 0.000 0.959 498 R CB -0.331 30.000 30.300 0.050 0.000 0.856 498 R HN -0.619 7.717 8.270 0.228 0.070 0.437 499 K N -1.158 119.230 120.400 -0.021 0.000 2.097 499 K HA -0.205 nan 4.320 nan 0.000 0.206 499 K C 2.577 179.112 176.600 -0.108 0.000 1.049 499 K CA 2.453 58.718 56.287 -0.036 0.000 0.933 499 K CB -0.579 31.930 32.500 0.015 0.000 0.717 499 K HN 0.158 8.231 8.250 0.043 0.202 0.442 500 C N 0.293 119.496 119.300 -0.162 0.000 2.462 500 C HA -0.180 nan 4.460 nan 0.000 0.278 500 C C 2.292 177.014 174.990 -0.447 0.000 1.253 500 C CA 4.215 63.032 59.018 -0.335 0.000 1.713 500 C CB -1.275 26.235 27.740 -0.383 0.000 2.049 500 C HN 0.008 8.066 8.230 -0.098 0.114 0.477 501 L N -1.881 119.076 121.223 -0.443 0.000 2.353 501 L HA -0.303 nan 4.340 nan 0.000 0.220 501 L C 1.861 178.606 176.870 -0.208 0.000 1.133 501 L CA 2.797 57.429 54.840 -0.345 0.000 0.798 501 L CB -0.429 41.414 42.059 -0.359 0.000 0.922 501 L HN 0.344 8.282 8.230 -0.487 0.000 0.445 502 Q N -2.445 117.250 119.800 -0.174 0.000 2.339 502 Q HA -0.050 nan 4.340 nan 0.000 0.205 502 Q C 0.647 176.581 176.000 -0.109 0.000 0.925 502 Q CA 1.720 57.457 55.803 -0.110 0.000 0.898 502 Q CB 0.727 29.420 28.738 -0.075 0.000 1.013 502 Q HN -0.262 7.738 8.270 -0.188 0.157 0.504 503 A N -1.476 121.260 122.820 -0.141 0.000 2.291 503 A HA 0.157 nan 4.320 nan 0.000 0.220 503 A C -0.130 177.368 177.584 -0.143 0.000 1.262 503 A CA -0.087 51.876 52.037 -0.123 0.000 0.867 503 A CB -0.756 18.172 19.000 -0.121 0.000 0.888 503 A HN -0.357 7.583 8.150 -0.175 0.105 0.487 504 G N -2.308 106.400 108.800 -0.153 0.000 2.187 504 G HA2 -0.389 nan 3.960 nan 0.000 0.261 504 G HA3 -0.389 nan 3.960 nan 0.000 0.261 504 G C 0.308 175.101 174.900 -0.179 0.000 1.000 504 G CA 0.321 45.340 45.100 -0.133 0.000 0.718 504 G HN -0.454 7.624 8.290 -0.152 0.120 0.519 505 M N -0.090 119.298 119.600 -0.352 0.000 2.252 505 M HA -0.215 nan 4.480 nan 0.000 0.329 505 M C -1.016 175.072 176.300 -0.352 0.000 1.101 505 M CA 1.760 56.744 55.300 -0.527 0.000 1.117 505 M CB 0.328 32.198 32.600 -1.216 0.000 1.563 505 M HN -0.560 7.446 8.290 -0.391 0.049 0.445 506 N N 1.903 120.642 118.700 0.065 0.000 3.322 506 N HA 0.018 nan 4.740 nan 0.000 0.233 506 N C -1.658 174.140 175.510 0.480 0.000 1.399 506 N CA -0.486 52.787 53.050 0.371 0.000 0.894 506 N CB 1.813 40.406 38.487 0.175 0.000 1.440 506 N HN 0.465 8.811 8.380 0.131 0.113 0.503 507 L N -0.527 120.934 121.223 0.397 0.000 2.599 507 L HA 0.096 nan 4.340 nan 0.000 0.230 507 L C 0.414 177.417 176.870 0.222 0.000 1.141 507 L CA 0.528 55.601 54.840 0.388 0.000 0.877 507 L CB -0.928 41.276 42.059 0.241 0.000 1.009 507 L HN 0.418 8.834 8.230 0.310 0.000 0.447 508 E N -2.711 117.589 120.200 0.168 0.000 4.277 508 E HA -0.512 nan 4.350 nan 0.000 0.189 508 E C 0.101 176.745 176.600 0.073 0.000 1.264 508 E CA 1.710 58.169 56.400 0.097 0.000 2.321 508 E CB -1.178 28.564 29.700 0.070 0.000 1.841 508 E HN 0.040 8.673 8.360 0.186 -0.161 0.373 509 A N 0.235 123.097 122.820 0.071 0.000 6.250 509 A HA -0.280 nan 4.320 nan 0.000 0.247 509 A C -1.448 176.157 177.584 0.036 0.000 2.386 509 A CA 0.407 52.475 52.037 0.052 0.000 0.667 509 A CB -0.218 18.810 19.000 0.046 0.000 1.109 509 A HN -0.158 7.986 8.150 0.082 0.056 0.353 510 R N 0.000 120.517 120.500 0.028 0.000 0.000 510 R HA 0.000 nan 4.340 nan 0.000 0.000 510 R CA 0.000 56.112 56.100 0.020 0.000 0.000 510 R CB 0.000 30.311 30.300 0.017 0.000 0.000 510 R HN 0.000 8.287 8.270 0.028 0.000 0.000