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 3g9m_1_B DATA FIRST_RESID 438 DATA SEQUENCE HMCLVCSDEA SGCHYGVLTC GSCKVFFKRA VEGQHNYLCA GRNDCIIDKI DATA SEQUENCE RRKNCPACRY RKCLQAGMNL EARKTKKK 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 438 H HA 0.000 nan 4.556 nan 0.000 0.000 438 H C 0.000 175.328 175.328 0.001 0.000 0.000 438 H CA 0.000 56.046 56.048 -0.003 0.000 0.000 438 H CB 0.000 29.757 29.762 -0.008 0.000 0.000 439 M N 1.108 120.798 119.600 0.150 0.000 2.326 439 M HA 0.398 4.882 4.480 0.006 0.000 0.306 439 M C -0.703 175.634 176.300 0.062 0.000 1.054 439 M CA -0.760 54.584 55.300 0.075 0.000 0.922 439 M CB 1.488 34.114 32.600 0.045 0.000 1.632 439 M HN 0.740 nan 8.290 nan 0.000 0.436 440 C N 5.355 124.685 119.300 0.050 0.000 2.596 440 C HA 0.098 4.562 4.460 0.006 0.000 0.414 440 C C 1.568 176.576 174.990 0.030 0.000 1.396 440 C CA -0.103 58.942 59.018 0.043 0.000 1.698 440 C CB -0.730 27.036 27.740 0.042 0.000 2.572 440 C HN 1.017 nan 8.230 nan 0.000 0.604 441 L N 5.215 126.453 121.223 0.025 0.000 2.478 441 L HA -0.023 4.321 4.340 0.006 0.000 0.223 441 L C 1.921 178.799 176.870 0.012 0.000 1.140 441 L CA 0.569 55.418 54.840 0.015 0.000 0.842 441 L CB -0.202 41.861 42.059 0.007 0.000 0.953 441 L HN 0.781 nan 8.230 nan 0.000 0.452 442 V N -1.261 118.663 119.914 0.017 0.000 2.492 442 V HA -0.152 3.972 4.120 0.006 0.000 0.241 442 V C 1.858 177.951 176.094 -0.001 0.000 1.041 442 V CA 1.367 63.676 62.300 0.014 0.000 1.057 442 V CB 0.539 32.380 31.823 0.032 0.000 0.711 442 V HN 0.721 nan 8.190 nan 0.000 0.468 443 C N -2.152 117.146 119.300 -0.004 0.000 3.491 443 C HA 0.512 4.975 4.460 0.006 0.000 0.298 443 C C 1.558 176.543 174.990 -0.008 0.000 1.424 443 C CA 0.028 59.035 59.018 -0.018 0.000 1.772 443 C CB 0.231 27.949 27.740 -0.037 0.000 2.447 443 C HN 0.492 nan 8.230 nan 0.000 0.670 444 S N 0.629 116.331 115.700 0.004 0.000 2.929 444 S HA -0.193 4.281 4.470 0.006 0.000 0.271 444 S C 0.064 174.670 174.600 0.010 0.000 1.295 444 S CA 1.560 59.764 58.200 0.007 0.000 1.277 444 S CB -1.662 61.539 63.200 0.001 0.000 1.557 444 S HN 0.891 nan 8.310 nan 0.000 0.666 445 D N 1.670 122.076 120.400 0.010 0.000 2.349 445 D HA 0.287 4.930 4.640 0.006 0.000 0.239 445 D C 0.472 176.789 176.300 0.028 0.000 1.315 445 D CA 0.132 54.141 54.000 0.014 0.000 0.937 445 D CB 0.356 41.163 40.800 0.011 0.000 1.133 445 D HN 0.510 nan 8.370 nan 0.000 0.489 446 E N -0.415 119.804 120.200 0.031 0.000 2.290 446 E HA 0.410 4.764 4.350 0.006 0.000 0.277 446 E C -1.189 175.447 176.600 0.060 0.000 1.035 446 E CA -0.679 55.748 56.400 0.046 0.000 0.873 446 E CB 0.697 30.421 29.700 0.039 0.000 1.029 446 E HN 0.350 nan 8.360 nan 0.000 0.419 447 A N 3.550 126.416 122.820 0.077 0.000 2.316 447 A HA 0.350 4.674 4.320 0.006 0.000 0.284 447 A C 0.609 178.236 177.584 0.072 0.000 1.115 447 A CA -0.027 52.056 52.037 0.077 0.000 0.812 447 A CB 0.862 19.899 19.000 0.061 0.000 1.064 447 A HN 0.838 nan 8.150 nan 0.000 0.489 448 S N 0.515 116.275 115.700 0.100 0.000 2.578 448 S HA 0.551 5.025 4.470 0.006 0.000 0.231 448 S C 0.639 175.257 174.600 0.029 0.000 0.994 448 S CA 0.511 58.773 58.200 0.103 0.000 0.956 448 S CB -0.399 62.895 63.200 0.158 0.000 0.870 448 S HN 2.415 nan 8.310 nan 0.000 0.494 449 G N -0.266 108.466 108.800 -0.113 0.000 2.362 449 G HA2 0.209 4.173 3.960 0.006 0.000 0.288 449 G HA3 0.209 4.173 3.960 0.006 0.000 0.288 449 G C -1.479 173.125 174.900 -0.494 0.000 1.305 449 G CA -0.459 44.431 45.100 -0.350 0.000 0.910 449 G HN 0.324 nan 8.290 nan 0.000 0.518 450 C N 2.386 121.397 119.300 -0.481 0.000 2.116 450 C HA 0.519 4.982 4.460 0.006 0.000 0.367 450 C C 0.122 174.875 174.990 -0.396 0.000 1.039 450 C CA -0.818 57.995 59.018 -0.341 0.000 1.465 450 C CB -1.962 25.655 27.740 -0.204 0.000 1.783 450 C HN 0.517 nan 8.230 nan 0.000 0.470 451 H N 2.223 121.205 119.070 -0.147 0.000 2.620 451 H HA 0.133 4.691 4.556 0.004 0.000 0.313 451 H C 0.229 175.445 175.328 -0.188 0.000 1.075 451 H CA 0.005 55.876 56.048 -0.296 0.000 1.397 451 H CB 0.449 30.032 29.762 -0.300 0.000 1.446 451 H HN 0.687 nan 8.280 nan 0.000 0.493 452 Y N 1.224 121.594 120.300 0.117 0.000 3.825 452 Y HA -0.275 4.277 4.550 0.002 0.000 0.221 452 Y C 1.623 177.521 175.900 -0.004 0.000 1.195 452 Y CA 1.270 59.418 58.100 0.080 0.000 1.699 452 Y CB -1.926 36.614 38.460 0.132 0.000 1.531 452 Y HN 1.095 nan 8.280 nan 0.000 0.640 453 G N -2.838 106.000 108.800 0.065 0.000 2.213 453 G HA2 -0.081 3.883 3.960 0.006 0.000 0.226 453 G HA3 -0.081 3.883 3.960 0.006 0.000 0.226 453 G C -0.262 174.626 174.900 -0.021 0.000 0.992 453 G CA -0.257 44.854 45.100 0.017 0.000 0.632 453 G HN 0.738 nan 8.290 nan 0.000 0.511 454 V N 1.259 121.156 119.914 -0.028 0.000 2.709 454 V HA 0.667 4.791 4.120 0.006 0.000 0.308 454 V C 0.141 176.212 176.094 -0.040 0.000 1.062 454 V CA -0.951 61.328 62.300 -0.036 0.000 0.901 454 V CB 1.915 33.714 31.823 -0.041 0.000 1.003 454 V HN 0.487 nan 8.190 nan 0.000 0.425 455 L N 5.429 126.624 121.223 -0.046 0.000 2.597 455 L HA 0.485 4.829 4.340 0.006 0.000 0.271 455 L C 0.361 177.239 176.870 0.014 0.000 1.157 455 L CA 1.241 56.053 54.840 -0.048 0.000 0.928 455 L CB -0.173 41.859 42.059 -0.046 0.000 1.216 455 L HN 1.034 nan 8.230 nan 0.000 0.481 456 T N 1.429 116.027 114.554 0.074 0.000 2.868 456 T HA 0.511 4.864 4.350 0.006 0.000 0.306 456 T C 0.047 174.861 174.700 0.190 0.000 1.224 456 T CA -0.583 61.599 62.100 0.136 0.000 1.012 456 T CB 0.598 69.568 68.868 0.171 0.000 1.221 456 T HN 0.839 nan 8.240 nan 0.000 0.499 457 C N 0.432 119.804 119.300 0.120 0.000 2.563 457 C HA 0.826 5.290 4.460 0.006 0.000 0.358 457 C C 2.367 177.385 174.990 0.048 0.000 1.336 457 C CA 0.235 59.309 59.018 0.093 0.000 2.454 457 C CB -0.585 27.188 27.740 0.054 0.000 2.448 457 C HN 1.164 nan 8.230 nan 0.000 0.670 458 G N 0.852 109.657 108.800 0.010 0.000 2.442 458 G HA2 -0.190 3.773 3.960 0.006 0.000 0.219 458 G HA3 -0.190 3.773 3.960 0.006 0.000 0.219 458 G C 1.704 176.589 174.900 -0.026 0.000 1.141 458 G CA 1.453 46.506 45.100 -0.079 0.000 0.763 458 G HN 1.195 nan 8.290 nan 0.000 0.554 459 S N -0.314 115.398 115.700 0.021 0.000 2.383 459 S HA -0.151 4.323 4.470 0.006 0.000 0.227 459 S C 2.319 176.986 174.600 0.113 0.000 1.026 459 S CA 1.510 59.743 58.200 0.054 0.000 0.981 459 S CB -0.854 62.364 63.200 0.031 0.000 0.818 459 S HN 0.325 nan 8.310 nan 0.000 0.472 460 C N 1.924 121.285 119.300 0.102 0.000 2.450 460 C HA 0.159 4.622 4.460 0.006 0.000 0.279 460 C C 2.786 177.947 174.990 0.286 0.000 1.335 460 C CA 0.770 59.903 59.018 0.190 0.000 1.749 460 C CB -1.046 26.771 27.740 0.128 0.000 1.963 460 C HN 0.760 nan 8.230 nan 0.000 0.501 461 K N 0.947 121.434 120.400 0.145 0.000 2.020 461 K HA -0.193 4.131 4.320 0.006 0.000 0.212 461 K C 2.036 178.820 176.600 0.308 0.000 1.050 461 K CA 1.953 58.332 56.287 0.154 0.000 0.929 461 K CB -0.498 31.767 32.500 -0.392 0.000 0.714 461 K HN 0.340 nan 8.250 nan 0.000 0.443 462 V N 0.859 120.885 119.914 0.187 0.000 2.453 462 V HA -0.157 3.967 4.120 0.006 0.000 0.247 462 V C 2.026 178.237 176.094 0.195 0.000 1.048 462 V CA 1.574 63.978 62.300 0.173 0.000 1.049 462 V CB -0.542 31.342 31.823 0.102 0.000 0.672 462 V HN 0.449 nan 8.190 nan 0.000 0.457 463 F N 0.447 120.467 119.950 0.117 0.000 2.091 463 F HA -0.259 4.274 4.527 0.009 0.000 0.299 463 F C 1.936 177.828 175.800 0.153 0.000 1.103 463 F CA 2.579 60.650 58.000 0.119 0.000 1.228 463 F CB -0.591 38.478 39.000 0.115 0.000 0.984 463 F HN 0.310 nan 8.300 nan 0.000 0.477 464 F N 1.247 121.291 119.950 0.157 0.000 2.075 464 F HA -0.139 4.389 4.527 0.003 0.000 0.297 464 F C 2.525 178.253 175.800 -0.121 0.000 1.113 464 F CA 2.274 60.312 58.000 0.063 0.000 1.218 464 F CB -0.843 38.304 39.000 0.246 0.000 0.984 464 F HN -0.044 nan 8.300 nan 0.000 0.472 465 K N 0.158 120.488 120.400 -0.116 0.000 2.063 465 K HA -0.208 4.116 4.320 0.006 0.000 0.208 465 K C 2.284 178.679 176.600 -0.342 0.000 1.048 465 K CA 1.760 57.859 56.287 -0.314 0.000 0.928 465 K CB -0.181 32.271 32.500 -0.081 0.000 0.713 465 K HN 0.198 nan 8.250 nan 0.000 0.442 466 R N -0.266 120.086 120.500 -0.246 0.000 2.096 466 R HA -0.102 4.242 4.340 0.006 0.000 0.235 466 R C 2.347 178.398 176.300 -0.415 0.000 1.127 466 R CA 1.269 57.224 56.100 -0.243 0.000 0.968 466 R CB -0.313 29.921 30.300 -0.109 0.000 0.861 466 R HN 0.275 nan 8.270 nan 0.000 0.440 467 A N 0.445 122.897 122.820 -0.613 0.000 1.897 467 A HA -0.079 4.245 4.320 0.006 0.000 0.215 467 A C 2.313 179.381 177.584 -0.859 0.000 1.181 467 A CA 1.168 52.708 52.037 -0.828 0.000 0.620 467 A CB -0.386 17.842 19.000 -1.287 0.000 0.821 467 A HN 0.106 nan 8.150 nan 0.000 0.443 468 V N 0.101 119.559 119.914 -0.761 0.000 2.358 468 V HA -0.222 3.902 4.120 0.006 0.000 0.246 468 V C 2.286 178.115 176.094 -0.442 0.000 1.047 468 V CA 2.188 64.161 62.300 -0.545 0.000 1.035 468 V CB -0.755 30.688 31.823 -0.633 0.000 0.658 468 V HN 0.616 nan 8.190 nan 0.000 0.452 469 E N 0.024 119.960 120.200 -0.441 0.000 2.358 469 E HA -0.021 4.333 4.350 0.006 0.000 0.195 469 E C 2.158 178.528 176.600 -0.383 0.000 1.010 469 E CA 0.747 56.946 56.400 -0.335 0.000 0.856 469 E CB -0.114 29.430 29.700 -0.260 0.000 0.795 469 E HN 0.637 nan 8.360 nan 0.000 0.504 470 G N 0.187 108.617 108.800 -0.616 0.000 2.777 470 G HA2 -0.155 3.808 3.960 0.006 0.000 0.211 470 G HA3 -0.155 3.808 3.960 0.006 0.000 0.211 470 G C 0.414 174.863 174.900 -0.752 0.000 1.149 470 G CA -0.208 44.385 45.100 -0.844 0.000 0.785 470 G HN 0.147 nan 8.290 nan 0.000 0.536 471 Q N 0.240 119.680 119.800 -0.600 0.000 2.411 471 Q HA -0.223 4.120 4.340 0.006 0.000 0.305 471 Q C -0.457 175.312 176.000 -0.386 0.000 1.273 471 Q CA 0.250 55.819 55.803 -0.389 0.000 0.895 471 Q CB -1.779 26.818 28.738 -0.235 0.000 1.198 471 Q HN 0.816 nan 8.270 nan 0.000 0.470 472 H N -0.016 118.784 119.070 -0.450 0.000 2.871 472 H HA 0.133 4.695 4.556 0.009 0.000 0.355 472 H C 0.438 175.440 175.328 -0.542 0.000 1.092 472 H CA -0.310 55.385 56.048 -0.589 0.000 1.420 472 H CB 0.533 29.673 29.762 -1.036 0.000 1.400 472 H HN 0.150 nan 8.280 nan 0.000 0.604 473 N N 2.843 121.394 118.700 -0.247 0.000 2.706 473 N HA 0.062 4.805 4.740 0.006 0.000 0.240 473 N C -1.143 174.342 175.510 -0.041 0.000 1.039 473 N CA -0.304 52.681 53.050 -0.108 0.000 0.888 473 N CB 0.529 38.997 38.487 -0.031 0.000 1.128 473 N HN 0.411 nan 8.380 nan 0.000 0.512 474 Y N 0.838 121.214 120.300 0.127 0.000 2.301 474 Y HA 0.351 4.905 4.550 0.006 0.000 0.328 474 Y C 0.463 176.424 175.900 0.102 0.000 1.242 474 Y CA -0.619 57.547 58.100 0.110 0.000 1.323 474 Y CB 0.795 39.353 38.460 0.163 0.000 1.266 474 Y HN 0.308 nan 8.280 nan 0.000 0.527 475 L N 2.675 124.053 121.223 0.257 0.000 2.385 475 L HA 0.519 4.863 4.340 0.006 0.000 0.273 475 L C -0.818 176.123 176.870 0.119 0.000 0.990 475 L CA -0.828 54.105 54.840 0.154 0.000 0.821 475 L CB 1.293 43.415 42.059 0.105 0.000 1.279 475 L HN 0.851 nan 8.230 nan 0.000 0.412 476 C N 3.838 123.197 119.300 0.097 0.000 2.644 476 C HA 0.607 5.071 4.460 0.006 0.000 0.417 476 C C 1.654 176.671 174.990 0.046 0.000 1.304 476 C CA 0.148 59.205 59.018 0.065 0.000 2.035 476 C CB 0.283 28.059 27.740 0.059 0.000 2.673 476 C HN 0.990 nan 8.230 nan 0.000 0.602 477 A N 3.932 126.771 122.820 0.031 0.000 2.308 477 A HA 0.439 4.763 4.320 0.006 0.000 0.217 477 A C 1.180 178.775 177.584 0.018 0.000 1.216 477 A CA 0.807 52.858 52.037 0.024 0.000 0.864 477 A CB -0.324 18.685 19.000 0.016 0.000 0.902 477 A HN 1.151 nan 8.150 nan 0.000 0.499 478 G N -0.349 108.462 108.800 0.019 0.000 2.930 478 G HA2 0.394 4.358 3.960 0.006 0.000 0.209 478 G HA3 0.394 4.358 3.960 0.006 0.000 0.209 478 G C 0.568 175.478 174.900 0.017 0.000 2.018 478 G CA -0.300 44.809 45.100 0.015 0.000 0.751 478 G HN 0.244 nan 8.290 nan 0.000 0.770 479 R N -0.272 120.239 120.500 0.017 0.000 2.592 479 R HA 0.306 4.650 4.340 0.006 0.000 0.439 479 R C -0.002 176.311 176.300 0.021 0.000 0.995 479 R CA -0.102 56.009 56.100 0.017 0.000 1.141 479 R CB 0.014 30.321 30.300 0.013 0.000 1.495 479 R HN 0.575 nan 8.270 nan 0.000 0.579 480 N N 1.092 119.808 118.700 0.027 0.000 2.747 480 N HA -0.203 4.541 4.740 0.006 0.000 0.249 480 N C -0.682 174.843 175.510 0.025 0.000 1.107 480 N CA 0.935 54.004 53.050 0.032 0.000 0.707 480 N CB -0.382 38.124 38.487 0.033 0.000 1.054 480 N HN 0.214 nan 8.380 nan 0.000 0.555 481 D N 0.142 120.554 120.400 0.019 0.000 3.078 481 D HA 0.212 4.856 4.640 0.006 0.000 0.363 481 D C -0.489 175.816 176.300 0.008 0.000 1.391 481 D CA -0.251 53.757 54.000 0.013 0.000 0.754 481 D CB -0.177 40.629 40.800 0.010 0.000 1.238 481 D HN 0.199 nan 8.370 nan 0.000 0.500 482 C N 0.713 120.017 119.300 0.007 0.000 2.676 482 C HA 0.341 4.805 4.460 0.006 0.000 0.416 482 C C 1.191 176.176 174.990 -0.007 0.000 1.299 482 C CA -0.610 58.407 59.018 -0.002 0.000 2.048 482 C CB -0.229 27.507 27.740 -0.007 0.000 2.713 482 C HN 0.346 nan 8.230 nan 0.000 0.624 483 I N 4.269 124.832 120.570 -0.012 0.000 2.517 483 I HA 0.107 4.281 4.170 0.006 0.000 0.285 483 I C 0.062 176.163 176.117 -0.027 0.000 1.106 483 I CA 0.667 61.958 61.300 -0.016 0.000 1.402 483 I CB 0.102 38.093 38.000 -0.015 0.000 1.399 483 I HN 0.376 nan 8.210 nan 0.000 0.535 484 I N 6.882 127.435 120.570 -0.029 0.000 2.371 484 I HA 0.275 4.448 4.170 0.006 0.000 0.282 484 I C -0.299 175.794 176.117 -0.039 0.000 1.031 484 I CA -0.304 60.968 61.300 -0.046 0.000 1.180 484 I CB 0.353 38.321 38.000 -0.052 0.000 1.336 484 I HN 0.581 nan 8.210 nan 0.000 0.467 485 D N 4.741 125.116 120.400 -0.041 0.000 2.758 485 D HA 0.267 4.911 4.640 0.006 0.000 0.279 485 D C 0.784 177.061 176.300 -0.038 0.000 1.111 485 D CA -0.763 53.218 54.000 -0.031 0.000 1.109 485 D CB 1.177 41.964 40.800 -0.022 0.000 1.428 485 D HN 0.170 nan 8.370 nan 0.000 0.586 486 K N -0.590 119.794 120.400 -0.027 0.000 2.103 486 K HA -0.099 4.224 4.320 0.006 0.000 0.207 486 K C 1.717 178.297 176.600 -0.033 0.000 1.048 486 K CA 1.413 57.683 56.287 -0.028 0.000 0.930 486 K CB -0.298 32.192 32.500 -0.016 0.000 0.716 486 K HN 0.513 nan 8.250 nan 0.000 0.444 487 I N 0.315 120.867 120.570 -0.030 0.000 2.277 487 I HA -0.146 4.027 4.170 0.006 0.000 0.243 487 I C 2.213 178.305 176.117 -0.041 0.000 1.094 487 I CA 1.021 62.303 61.300 -0.030 0.000 1.393 487 I CB -0.144 37.842 38.000 -0.023 0.000 1.078 487 I HN -0.025 nan 8.210 nan 0.000 0.417 488 R N 1.121 121.595 120.500 -0.043 0.000 2.299 488 R HA 0.018 4.362 4.340 0.006 0.000 0.197 488 R C 2.200 178.453 176.300 -0.079 0.000 0.971 488 R CA 0.220 56.289 56.100 -0.052 0.000 1.030 488 R CB -0.226 30.050 30.300 -0.041 0.000 0.932 488 R HN 0.465 nan 8.270 nan 0.000 0.477 489 R N 1.032 121.473 120.500 -0.097 0.000 2.152 489 R HA -0.102 4.242 4.340 0.006 0.000 0.232 489 R C 1.243 177.420 176.300 -0.205 0.000 1.117 489 R CA 1.196 57.201 56.100 -0.159 0.000 0.981 489 R CB -0.233 29.965 30.300 -0.169 0.000 0.870 489 R HN 0.083 nan 8.270 nan 0.000 0.451 490 K N 0.372 120.688 120.400 -0.141 0.000 2.288 490 K HA -0.006 4.318 4.320 0.006 0.000 0.201 490 K C 1.210 177.744 176.600 -0.111 0.000 1.048 490 K CA 1.025 57.237 56.287 -0.126 0.000 0.956 490 K CB -0.042 32.414 32.500 -0.073 0.000 0.746 490 K HN 0.217 nan 8.250 nan 0.000 0.461 491 N N 0.246 118.888 118.700 -0.096 0.000 2.171 491 N HA -0.096 4.648 4.740 0.006 0.000 0.184 491 N C 0.346 175.810 175.510 -0.076 0.000 1.021 491 N CA 0.748 53.756 53.050 -0.070 0.000 0.854 491 N CB 0.076 38.532 38.487 -0.052 0.000 0.994 491 N HN 0.057 nan 8.380 nan 0.000 0.426 492 C N 1.559 120.799 119.300 -0.099 0.000 2.653 492 C HA 0.418 4.882 4.460 0.006 0.000 0.291 492 C C -1.646 173.264 174.990 -0.133 0.000 1.064 492 C CA -1.803 57.165 59.018 -0.084 0.000 1.469 492 C CB 0.376 28.093 27.740 -0.038 0.000 1.861 492 C HN 0.202 nan 8.230 nan 0.000 0.434 493 P HA -0.095 nan 4.420 nan 0.000 0.218 493 P C 1.520 178.756 177.300 -0.106 0.000 1.148 493 P CA 1.917 64.818 63.100 -0.331 0.000 0.822 493 P CB 0.191 31.316 31.700 -0.959 0.000 0.784 494 A N -0.897 121.928 122.820 0.008 0.000 1.858 494 A HA -0.229 4.095 4.320 0.006 0.000 0.216 494 A C 2.410 180.135 177.584 0.234 0.000 1.190 494 A CA 1.907 54.105 52.037 0.267 0.000 0.617 494 A CB -1.669 17.459 19.000 0.214 0.000 0.827 494 A HN 0.225 nan 8.150 nan 0.000 0.443 495 C N -1.449 117.921 119.300 0.116 0.000 2.450 495 C HA 0.025 4.489 4.460 0.006 0.000 0.279 495 C C 2.793 177.841 174.990 0.096 0.000 1.335 495 C CA 0.981 60.051 59.018 0.087 0.000 1.749 495 C CB -1.283 26.478 27.740 0.035 0.000 1.963 495 C HN 0.700 nan 8.230 nan 0.000 0.501 496 R N -0.425 120.113 120.500 0.063 0.000 2.073 496 R HA -0.169 4.175 4.340 0.006 0.000 0.234 496 R C 2.319 178.810 176.300 0.318 0.000 1.134 496 R CA 1.727 57.839 56.100 0.021 0.000 0.952 496 R CB -0.594 29.486 30.300 -0.368 0.000 0.850 496 R HN 0.563 nan 8.270 nan 0.000 0.433 497 Y N 1.522 122.073 120.300 0.418 0.000 2.181 497 Y HA -0.185 4.367 4.550 0.003 0.000 0.288 497 Y C 2.379 178.480 175.900 0.334 0.000 1.146 497 Y CA 1.811 60.239 58.100 0.546 0.000 1.164 497 Y CB -0.430 38.378 38.460 0.580 0.000 0.982 497 Y HN 0.032 nan 8.280 nan 0.000 0.515 498 R N 0.496 121.116 120.500 0.200 0.000 2.081 498 R HA -0.171 4.173 4.340 0.006 0.000 0.235 498 R C 2.217 178.544 176.300 0.045 0.000 1.131 498 R CA 1.895 58.017 56.100 0.038 0.000 0.960 498 R CB -0.140 30.197 30.300 0.062 0.000 0.856 498 R HN 0.280 nan 8.270 nan 0.000 0.436 499 K N -0.244 120.208 120.400 0.086 0.000 2.097 499 K HA -0.123 4.201 4.320 0.006 0.000 0.205 499 K C 2.245 178.877 176.600 0.053 0.000 1.050 499 K CA 1.510 57.830 56.287 0.056 0.000 0.938 499 K CB -0.152 32.376 32.500 0.048 0.000 0.718 499 K HN 0.266 nan 8.250 nan 0.000 0.442 500 C N 1.050 120.423 119.300 0.122 0.000 2.393 500 C HA -0.134 4.330 4.460 0.006 0.000 0.276 500 C C 2.548 177.508 174.990 -0.050 0.000 1.215 500 C CA 0.756 59.810 59.018 0.060 0.000 1.743 500 C CB -0.867 27.052 27.740 0.298 0.000 2.044 500 C HN 0.421 nan 8.230 nan 0.000 0.464 501 L N -0.032 121.198 121.223 0.011 0.000 2.056 501 L HA -0.191 4.152 4.340 0.006 0.000 0.207 501 L C 2.758 179.610 176.870 -0.030 0.000 1.078 501 L CA 1.479 56.309 54.840 -0.016 0.000 0.749 501 L CB -0.719 41.288 42.059 -0.087 0.000 0.901 501 L HN 0.468 nan 8.230 nan 0.000 0.433 502 Q N -0.390 119.396 119.800 -0.023 0.000 2.297 502 Q HA -0.085 4.258 4.340 0.006 0.000 0.204 502 Q C 2.174 178.163 176.000 -0.017 0.000 0.962 502 Q CA 1.142 56.935 55.803 -0.016 0.000 0.879 502 Q CB -0.099 28.635 28.738 -0.007 0.000 0.947 502 Q HN 0.529 nan 8.270 nan 0.000 0.462 503 A N 0.101 122.906 122.820 -0.026 0.000 2.208 503 A HA 0.257 4.581 4.320 0.006 0.000 0.209 503 A C 1.416 178.976 177.584 -0.040 0.000 1.161 503 A CA 0.843 52.862 52.037 -0.029 0.000 0.782 503 A CB -0.152 18.830 19.000 -0.030 0.000 0.816 503 A HN 0.431 nan 8.150 nan 0.000 0.477 504 G N -1.377 107.394 108.800 -0.049 0.000 2.131 504 G HA2 -0.200 3.764 3.960 0.006 0.000 0.201 504 G HA3 -0.200 3.764 3.960 0.006 0.000 0.201 504 G C 0.087 174.945 174.900 -0.070 0.000 1.000 504 G CA 0.095 45.172 45.100 -0.039 0.000 0.680 504 G HN 0.345 nan 8.290 nan 0.000 0.514 505 M N 0.042 119.532 119.600 -0.182 0.000 2.238 505 M HA 0.390 4.873 4.480 0.006 0.000 0.347 505 M C 0.451 176.655 176.300 -0.159 0.000 1.173 505 M CA 0.331 55.416 55.300 -0.359 0.000 1.147 505 M CB 0.932 32.919 32.600 -1.021 0.000 1.547 505 M HN 0.371 nan 8.290 nan 0.000 0.455 506 N N 1.455 120.194 118.700 0.066 0.000 2.521 506 N HA 0.243 4.987 4.740 0.006 0.000 0.269 506 N C -0.275 175.403 175.510 0.280 0.000 1.079 506 N CA -0.501 52.703 53.050 0.257 0.000 0.980 506 N CB 1.083 39.656 38.487 0.143 0.000 1.667 506 N HN 0.695 nan 8.380 nan 0.000 0.498 507 L N 1.267 122.609 121.223 0.198 0.000 2.191 507 L HA -0.003 4.341 4.340 0.006 0.000 0.212 507 L C 0.685 177.648 176.870 0.154 0.000 1.103 507 L CA 1.120 55.969 54.840 0.016 0.000 0.769 507 L CB -0.115 41.849 42.059 -0.158 0.000 0.908 507 L HN 0.654 nan 8.230 nan 0.000 0.438 508 E N -0.194 120.081 120.200 0.124 0.000 2.403 508 E HA 0.089 4.443 4.350 0.006 0.000 0.188 508 E C 1.732 178.400 176.600 0.113 0.000 1.056 508 E CA 0.346 56.809 56.400 0.105 0.000 0.892 508 E CB 0.229 29.968 29.700 0.065 0.000 1.049 508 E HN 0.298 nan 8.360 nan 0.000 0.465 509 A N 0.632 123.545 122.820 0.155 0.000 1.908 509 A HA -0.227 4.097 4.320 0.006 0.000 0.218 509 A C 2.111 179.742 177.584 0.079 0.000 1.181 509 A CA 1.528 53.634 52.037 0.115 0.000 0.627 509 A CB -0.193 18.890 19.000 0.138 0.000 0.818 509 A HN 0.188 nan 8.150 nan 0.000 0.445 510 R N -0.368 120.185 120.500 0.089 0.000 2.115 510 R HA -0.067 4.277 4.340 0.006 0.000 0.226 510 R C 2.269 178.596 176.300 0.045 0.000 1.100 510 R CA 1.466 57.598 56.100 0.054 0.000 0.980 510 R CB -0.151 30.181 30.300 0.054 0.000 0.875 510 R HN 0.594 nan 8.270 nan 0.000 0.445 511 K N -0.655 119.779 120.400 0.056 0.000 2.155 511 K HA -0.066 4.258 4.320 0.006 0.000 0.203 511 K C 1.330 177.950 176.600 0.034 0.000 1.052 511 K CA 1.629 57.941 56.287 0.043 0.000 0.948 511 K CB 0.114 32.642 32.500 0.046 0.000 0.728 511 K HN 0.054 nan 8.250 nan 0.000 0.448 512 T N 0.770 115.347 114.554 0.038 0.000 2.809 512 T HA -0.048 4.306 4.350 0.006 0.000 0.260 512 T C 2.237 176.950 174.700 0.022 0.000 1.039 512 T CA 2.012 64.129 62.100 0.029 0.000 1.141 512 T CB -0.064 68.824 68.868 0.034 0.000 0.869 512 T HN 0.455 nan 8.240 nan 0.000 0.437 513 K N 1.706 122.120 120.400 0.023 0.000 2.097 513 K HA 0.013 4.337 4.320 0.006 0.000 0.205 513 K C 2.000 178.607 176.600 0.010 0.000 1.050 513 K CA 1.930 58.226 56.287 0.014 0.000 0.938 513 K CB -0.696 31.811 32.500 0.011 0.000 0.718 513 K HN 0.299 nan 8.250 nan 0.000 0.442 514 K N 0.885 121.293 120.400 0.013 0.000 2.113 514 K HA -0.089 4.235 4.320 0.006 0.000 0.208 514 K C 0.855 177.460 176.600 0.009 0.000 1.047 514 K CA 1.443 57.736 56.287 0.010 0.000 0.928 514 K CB -0.163 32.345 32.500 0.014 0.000 0.716 514 K HN 0.513 nan 8.250 nan 0.000 0.446 515 K N 0.000 120.407 120.400 0.011 0.000 2.780 515 K HA 0.000 4.324 4.320 0.006 0.000 0.191 515 K CA 0.000 56.293 56.287 0.010 0.000 0.838 515 K CB 0.000 32.507 32.500 0.011 0.000 1.064 515 K HN 0.000 nan 8.250 nan 0.000 0.543