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 2qre_1_C DATA FIRST_RESID 450 DATA SEQUENCE NKWHFGVRCR GDAPEILLAV YRALQRAGAQ FTVPKPVNGK YRSDMYTIKS DATA SEQUENCE RWEIPHCKRE GKNTYAYIEL QLYEVMPGCF MLDVKSNGYK DXXXXXXXXX DATA SEQUENCE XXXXXDLKSS FPFLDLCAML VCKLFSA 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 450 N HA 0.000 nan 4.740 nan 0.000 0.220 450 N C 0.000 175.382 175.510 -0.213 0.000 1.280 450 N CA 0.000 52.973 53.050 -0.129 0.000 0.885 450 N CB 0.000 38.399 38.487 -0.146 0.000 1.341 451 K N 0.390 120.691 120.400 -0.165 0.000 2.166 451 K HA 0.525 4.847 4.320 0.003 0.000 0.245 451 K C -0.759 175.698 176.600 -0.238 0.000 0.967 451 K CA -0.621 55.570 56.287 -0.160 0.000 0.863 451 K CB 1.578 34.072 32.500 -0.010 0.000 1.107 451 K HN 0.620 nan 8.250 nan 0.000 0.436 452 W N 2.188 123.426 121.300 -0.103 0.000 2.238 452 W HA 0.079 4.741 4.660 0.003 0.000 0.321 452 W C 0.627 177.048 176.519 -0.164 0.000 1.293 452 W CA 0.323 57.542 57.345 -0.211 0.000 1.204 452 W CB 0.319 29.653 29.460 -0.210 0.000 1.167 452 W HN 0.619 nan 8.180 nan 0.000 0.553 453 H N -0.085 119.047 119.070 0.102 0.000 2.996 453 H HA 0.487 5.044 4.556 0.003 0.000 0.368 453 H C -1.207 174.132 175.328 0.018 0.000 1.185 453 H CA -2.129 53.949 56.048 0.050 0.000 1.160 453 H CB 0.236 30.044 29.762 0.077 0.000 1.820 453 H HN 0.258 nan 8.280 nan 0.000 0.547 454 F N 1.977 122.118 119.950 0.319 0.000 2.506 454 F HA 0.390 4.918 4.527 0.003 0.000 0.351 454 F C 1.836 177.847 175.800 0.350 0.000 1.136 454 F CA 2.029 60.179 58.000 0.250 0.000 1.298 454 F CB 0.433 39.518 39.000 0.143 0.000 1.145 454 F HN 1.181 nan 8.300 nan 0.000 0.593 455 G N 0.724 109.804 108.800 0.466 0.000 2.645 455 G HA2 -0.101 3.861 3.960 0.003 0.000 0.239 455 G HA3 -0.101 3.861 3.960 0.003 0.000 0.239 455 G C -1.346 173.770 174.900 0.360 0.000 1.331 455 G CA -0.416 44.896 45.100 0.354 0.000 0.890 455 G HN 1.230 nan 8.290 nan 0.000 0.572 456 V N 0.596 120.674 119.914 0.273 0.000 2.531 456 V HA 0.775 4.896 4.120 0.003 0.000 0.301 456 V C 0.580 176.788 176.094 0.189 0.000 1.034 456 V CA -0.623 61.838 62.300 0.268 0.000 0.865 456 V CB 1.416 33.365 31.823 0.210 0.000 0.995 456 V HN 0.974 nan 8.190 nan 0.000 0.424 457 R N 4.656 125.231 120.500 0.126 0.000 2.543 457 R HA 0.585 4.927 4.340 0.003 0.000 0.277 457 R C -0.556 175.820 176.300 0.126 0.000 1.074 457 R CA -0.016 56.121 56.100 0.062 0.000 1.076 457 R CB 0.564 30.841 30.300 -0.037 0.000 0.993 457 R HN 0.884 nan 8.270 nan 0.000 0.459 458 C N 1.240 120.634 119.300 0.156 0.000 2.889 458 C HA 0.685 5.147 4.460 0.003 0.000 0.307 458 C C -0.481 174.664 174.990 0.258 0.000 1.251 458 C CA -1.307 57.827 59.018 0.194 0.000 1.593 458 C CB 1.856 29.722 27.740 0.211 0.000 2.104 458 C HN 0.706 nan 8.230 nan 0.000 0.476 459 R N -0.211 120.424 120.500 0.226 0.000 2.888 459 R HA 0.865 5.206 4.340 0.003 0.000 0.266 459 R C 0.703 177.183 176.300 0.301 0.000 1.020 459 R CA 1.036 57.278 56.100 0.236 0.000 0.963 459 R CB 1.207 31.564 30.300 0.095 0.000 1.197 459 R HN 1.582 nan 8.270 nan 0.000 0.481 460 G N 1.029 110.030 108.800 0.336 0.000 2.947 460 G HA2 -0.220 3.742 3.960 0.003 0.000 0.251 460 G HA3 -0.220 3.742 3.960 0.003 0.000 0.251 460 G C -1.232 173.865 174.900 0.329 0.000 1.481 460 G CA 0.004 45.250 45.100 0.245 0.000 1.006 460 G HN 0.523 nan 8.290 nan 0.000 0.561 461 D N 1.655 122.117 120.400 0.104 0.000 2.344 461 D HA 0.686 5.328 4.640 0.003 0.000 0.239 461 D C 1.194 177.316 176.300 -0.297 0.000 1.064 461 D CA 0.423 54.416 54.000 -0.012 0.000 0.829 461 D CB 1.305 42.110 40.800 0.009 0.000 1.129 461 D HN 0.749 nan 8.370 nan 0.000 0.506 462 A N 4.620 127.110 122.820 -0.550 0.000 1.892 462 A HA -0.128 4.194 4.320 0.003 0.000 0.218 462 A C -0.529 176.983 177.584 -0.120 0.000 1.188 462 A CA 1.514 53.177 52.037 -0.624 0.000 0.631 462 A CB -1.180 17.435 19.000 -0.641 0.000 0.822 462 A HN 0.435 nan 8.150 nan 0.000 0.447 463 P HA -0.138 nan 4.420 nan 0.000 0.216 463 P C 1.119 178.396 177.300 -0.038 0.000 1.150 463 P CA 1.495 64.598 63.100 0.005 0.000 0.837 463 P CB -0.064 31.633 31.700 -0.005 0.000 0.786 464 E N -0.804 119.362 120.200 -0.055 0.000 2.106 464 E HA -0.114 4.238 4.350 0.003 0.000 0.192 464 E C 1.934 178.501 176.600 -0.055 0.000 0.984 464 E CA 0.824 57.196 56.400 -0.046 0.000 0.806 464 E CB -0.500 29.178 29.700 -0.037 0.000 0.750 464 E HN 0.245 nan 8.360 nan 0.000 0.458 465 I N 0.574 121.081 120.570 -0.104 0.000 2.315 465 I HA -0.229 3.943 4.170 0.003 0.000 0.248 465 I C 2.261 178.333 176.117 -0.074 0.000 1.117 465 I CA 0.387 61.623 61.300 -0.106 0.000 1.404 465 I CB -0.034 37.836 38.000 -0.217 0.000 1.071 465 I HN 0.117 nan 8.210 nan 0.000 0.419 466 L N 0.353 121.544 121.223 -0.053 0.000 2.042 466 L HA -0.218 4.124 4.340 0.003 0.000 0.210 466 L C 2.272 179.114 176.870 -0.048 0.000 1.076 466 L CA 1.738 56.538 54.840 -0.066 0.000 0.749 466 L CB -0.620 41.409 42.059 -0.050 0.000 0.893 466 L HN 0.198 nan 8.230 nan 0.000 0.432 467 L N -0.368 120.859 121.223 0.006 0.000 2.017 467 L HA -0.117 4.224 4.340 0.003 0.000 0.208 467 L C 2.531 179.413 176.870 0.019 0.000 1.073 467 L CA 2.126 56.991 54.840 0.041 0.000 0.745 467 L CB -1.118 40.944 42.059 0.006 0.000 0.894 467 L HN 0.245 nan 8.230 nan 0.000 0.432 468 A N -0.881 121.937 122.820 -0.003 0.000 1.927 468 A HA -0.215 4.107 4.320 0.003 0.000 0.220 468 A C 2.230 179.810 177.584 -0.006 0.000 1.185 468 A CA 2.470 54.511 52.037 0.006 0.000 0.639 468 A CB -1.283 17.725 19.000 0.013 0.000 0.820 468 A HN 0.383 nan 8.150 nan 0.000 0.451 469 V N -1.898 117.979 119.914 -0.061 0.000 2.270 469 V HA -0.283 3.839 4.120 0.003 0.000 0.245 469 V C 2.306 178.296 176.094 -0.173 0.000 1.043 469 V CA 1.933 64.159 62.300 -0.123 0.000 1.014 469 V CB -1.242 30.446 31.823 -0.225 0.000 0.645 469 V HN 0.657 nan 8.190 nan 0.000 0.447 470 Y N 0.571 120.744 120.300 -0.211 0.000 2.128 470 Y HA -0.235 4.316 4.550 0.002 0.000 0.284 470 Y C 2.872 178.627 175.900 -0.241 0.000 1.154 470 Y CA 1.759 59.622 58.100 -0.395 0.000 1.149 470 Y CB -0.226 37.964 38.460 -0.450 0.000 0.976 470 Y HN 0.083 nan 8.280 nan 0.000 0.505 471 R N -0.333 120.190 120.500 0.039 0.000 2.105 471 R HA -0.186 4.156 4.340 0.003 0.000 0.239 471 R C 2.420 178.746 176.300 0.043 0.000 1.135 471 R CA 1.094 57.218 56.100 0.041 0.000 0.967 471 R CB -0.536 29.785 30.300 0.035 0.000 0.861 471 R HN 0.326 nan 8.270 nan 0.000 0.442 472 A N 0.997 123.837 122.820 0.033 0.000 1.968 472 A HA -0.049 4.272 4.320 0.003 0.000 0.217 472 A C 2.125 179.742 177.584 0.054 0.000 1.169 472 A CA 0.834 52.903 52.037 0.053 0.000 0.638 472 A CB -0.297 18.741 19.000 0.063 0.000 0.812 472 A HN 0.155 nan 8.150 nan 0.000 0.446 473 L N -1.003 120.236 121.223 0.026 0.000 2.141 473 L HA -0.196 4.146 4.340 0.003 0.000 0.209 473 L C 2.786 179.683 176.870 0.045 0.000 1.094 473 L CA 1.645 56.490 54.840 0.007 0.000 0.763 473 L CB -0.382 41.692 42.059 0.025 0.000 0.908 473 L HN 0.564 nan 8.230 nan 0.000 0.437 474 Q N 0.326 120.208 119.800 0.137 0.000 2.083 474 Q HA -0.134 4.208 4.340 0.003 0.000 0.198 474 Q C 2.233 178.256 176.000 0.038 0.000 0.969 474 Q CA 1.150 57.034 55.803 0.135 0.000 0.838 474 Q CB 0.155 28.993 28.738 0.167 0.000 0.900 474 Q HN 0.372 nan 8.270 nan 0.000 0.436 475 R N -0.387 120.137 120.500 0.039 0.000 2.280 475 R HA 0.026 4.367 4.340 0.003 0.000 0.207 475 R C 1.768 178.087 176.300 0.031 0.000 1.043 475 R CA 0.725 56.847 56.100 0.035 0.000 1.006 475 R CB 0.021 30.350 30.300 0.048 0.000 0.885 475 R HN 0.222 nan 8.270 nan 0.000 0.467 476 A N 0.689 123.510 122.820 0.003 0.000 2.044 476 A HA 0.258 4.580 4.320 0.003 0.000 0.213 476 A C 1.206 178.756 177.584 -0.056 0.000 1.169 476 A CA 0.737 52.784 52.037 0.017 0.000 0.724 476 A CB 0.254 19.271 19.000 0.029 0.000 0.840 476 A HN 0.359 nan 8.150 nan 0.000 0.463 477 G N -1.353 107.361 108.800 -0.143 0.000 2.742 477 G HA2 0.374 4.335 3.960 0.003 0.000 0.257 477 G HA3 0.374 4.335 3.960 0.003 0.000 0.257 477 G C -0.163 174.555 174.900 -0.302 0.000 1.143 477 G CA 0.096 45.113 45.100 -0.138 0.000 1.064 477 G HN 1.604 nan 8.290 nan 0.000 0.529 478 A N -0.023 122.540 122.820 -0.429 0.000 2.449 478 A HA 0.916 5.238 4.320 0.003 0.000 0.302 478 A C -0.141 177.206 177.584 -0.395 0.000 1.048 478 A CA -0.527 51.121 52.037 -0.648 0.000 0.708 478 A CB 1.555 19.768 19.000 -1.312 0.000 1.274 478 A HN 0.498 nan 8.150 nan 0.000 0.410 479 Q N -0.228 119.354 119.800 -0.363 0.000 2.249 479 Q HA 0.815 5.157 4.340 0.003 0.000 0.226 479 Q C -0.852 174.985 176.000 -0.272 0.000 0.983 479 Q CA 0.346 55.877 55.803 -0.453 0.000 0.930 479 Q CB 0.977 29.534 28.738 -0.301 0.000 1.193 479 Q HN 0.747 nan 8.270 nan 0.000 0.508 480 F N -3.756 116.189 119.950 -0.009 0.000 2.770 480 F HA 0.537 5.065 4.527 0.002 0.000 0.313 480 F C -0.635 175.220 175.800 0.091 0.000 1.154 480 F CA -1.378 56.667 58.000 0.074 0.000 0.923 480 F CB 0.270 39.368 39.000 0.162 0.000 1.301 480 F HN 0.441 nan 8.300 nan 0.000 0.449 481 T N -0.578 114.232 114.554 0.425 0.000 2.882 481 T HA 0.725 5.076 4.350 0.003 0.000 0.287 481 T C -0.758 174.161 174.700 0.366 0.000 1.014 481 T CA -0.647 61.630 62.100 0.295 0.000 1.049 481 T CB 1.643 70.630 68.868 0.199 0.000 1.001 481 T HN 0.712 nan 8.240 nan 0.000 0.525 482 V N 3.106 123.140 119.914 0.200 0.000 2.555 482 V HA 0.420 4.541 4.120 0.003 0.000 0.302 482 V C -2.238 173.907 176.094 0.085 0.000 1.038 482 V CA -2.285 60.070 62.300 0.092 0.000 0.887 482 V CB 1.666 33.506 31.823 0.030 0.000 0.991 482 V HN 0.860 nan 8.190 nan 0.000 0.434 483 P HA 0.033 nan 4.420 nan 0.000 0.250 483 P C -0.655 176.771 177.300 0.210 0.000 1.161 483 P CA 0.128 63.277 63.100 0.082 0.000 0.863 483 P CB -0.072 31.574 31.700 -0.091 0.000 0.827 484 K N 5.276 125.766 120.400 0.151 0.000 2.284 484 K HA 0.279 4.601 4.320 0.003 0.000 0.287 484 K C -2.277 174.366 176.600 0.073 0.000 1.081 484 K CA -1.920 54.429 56.287 0.105 0.000 0.910 484 K CB 0.208 32.743 32.500 0.058 0.000 1.088 484 K HN 0.240 nan 8.250 nan 0.000 0.478 485 P HA 0.053 nan 4.420 nan 0.000 0.268 485 P C -0.532 176.699 177.300 -0.116 0.000 1.204 485 P CA -0.255 62.706 63.100 -0.233 0.000 0.768 485 P CB 0.606 32.000 31.700 -0.511 0.000 0.842 486 V N 3.687 123.550 119.914 -0.085 0.000 2.459 486 V HA 0.258 4.379 4.120 0.003 0.000 0.295 486 V C 0.845 176.901 176.094 -0.062 0.000 1.029 486 V CA -0.670 61.599 62.300 -0.051 0.000 0.874 486 V CB 0.765 32.578 31.823 -0.017 0.000 0.985 486 V HN 0.741 nan 8.190 nan 0.000 0.438 487 N N 3.506 122.174 118.700 -0.053 0.000 2.699 487 N HA -0.217 4.525 4.740 0.003 0.000 0.256 487 N C 0.992 176.459 175.510 -0.071 0.000 0.993 487 N CA 0.841 53.861 53.050 -0.050 0.000 0.759 487 N CB -0.737 37.731 38.487 -0.032 0.000 0.906 487 N HN 1.525 nan 8.380 nan 0.000 0.541 488 G N -1.610 107.128 108.800 -0.103 0.000 2.258 488 G HA2 -0.135 3.827 3.960 0.003 0.000 0.274 488 G HA3 -0.135 3.827 3.960 0.003 0.000 0.274 488 G C -0.013 174.787 174.900 -0.168 0.000 1.021 488 G CA 1.179 46.198 45.100 -0.134 0.000 0.798 488 G HN 0.976 nan 8.290 nan 0.000 0.507 489 K N -0.835 119.452 120.400 -0.188 0.000 2.535 489 K HA 0.718 5.039 4.320 0.003 0.000 0.251 489 K C -0.371 176.131 176.600 -0.163 0.000 0.942 489 K CA -0.824 55.368 56.287 -0.158 0.000 0.798 489 K CB 0.974 33.441 32.500 -0.054 0.000 1.267 489 K HN 0.464 nan 8.250 nan 0.000 0.434 490 Y N 1.311 121.604 120.300 -0.011 0.000 2.326 490 Y HA 0.503 5.055 4.550 0.003 0.000 0.333 490 Y C 1.335 177.229 175.900 -0.009 0.000 1.240 490 Y CA -0.094 57.993 58.100 -0.022 0.000 1.365 490 Y CB 1.161 39.598 38.460 -0.039 0.000 1.289 490 Y HN 0.671 nan 8.280 nan 0.000 0.548 491 R N -0.522 120.084 120.500 0.177 0.000 2.987 491 R HA 0.318 4.659 4.340 0.003 0.000 0.248 491 R C 0.573 176.939 176.300 0.110 0.000 1.264 491 R CA -0.802 55.365 56.100 0.113 0.000 1.026 491 R CB 1.297 31.647 30.300 0.084 0.000 1.286 491 R HN 0.499 nan 8.270 nan 0.000 0.483 492 S N 0.839 116.623 115.700 0.139 0.000 2.522 492 S HA -0.118 4.354 4.470 0.003 0.000 0.227 492 S C 1.002 175.719 174.600 0.194 0.000 0.986 492 S CA 1.473 59.805 58.200 0.220 0.000 0.929 492 S CB -0.288 63.007 63.200 0.159 0.000 0.769 492 S HN 0.660 nan 8.310 nan 0.000 0.529 493 D N 0.515 120.974 120.400 0.100 0.000 2.363 493 D HA 0.006 4.647 4.640 0.003 0.000 0.220 493 D C 1.683 177.991 176.300 0.013 0.000 0.994 493 D CA 0.284 54.322 54.000 0.064 0.000 0.890 493 D CB -0.198 40.634 40.800 0.053 0.000 0.906 493 D HN 0.254 nan 8.370 nan 0.000 0.530 494 M N -0.462 119.097 119.600 -0.068 0.000 2.143 494 M HA -0.205 4.277 4.480 0.003 0.000 0.258 494 M C 0.503 176.602 176.300 -0.334 0.000 1.071 494 M CA 1.461 56.600 55.300 -0.268 0.000 1.088 494 M CB -0.140 32.127 32.600 -0.556 0.000 1.360 494 M HN 0.157 nan 8.290 nan 0.000 0.404 495 Y N -0.475 119.792 120.300 -0.054 0.000 2.496 495 Y HA 0.123 4.674 4.550 0.002 0.000 0.313 495 Y C 0.018 175.845 175.900 -0.121 0.000 1.184 495 Y CA -0.105 57.930 58.100 -0.109 0.000 1.275 495 Y CB -0.239 38.139 38.460 -0.136 0.000 1.103 495 Y HN -0.024 nan 8.280 nan 0.000 0.513 496 T N 1.659 116.218 114.554 0.007 0.000 3.064 496 T HA 0.431 4.783 4.350 0.003 0.000 0.367 496 T C -0.258 174.454 174.700 0.020 0.000 1.202 496 T CA -0.410 61.694 62.100 0.007 0.000 1.133 496 T CB 0.089 68.969 68.868 0.020 0.000 1.074 496 T HN 0.038 nan 8.240 nan 0.000 0.519 497 I N 2.639 123.209 120.570 0.001 0.000 2.306 497 I HA 0.347 4.519 4.170 0.003 0.000 0.288 497 I C 0.491 176.673 176.117 0.109 0.000 1.036 497 I CA -0.702 60.613 61.300 0.025 0.000 1.221 497 I CB 0.852 38.761 38.000 -0.150 0.000 1.385 497 I HN 0.202 nan 8.210 nan 0.000 0.472 498 K N 4.891 125.384 120.400 0.154 0.000 2.297 498 K HA 0.384 4.705 4.320 0.003 0.000 0.286 498 K C -0.164 176.587 176.600 0.251 0.000 1.053 498 K CA -0.154 56.248 56.287 0.193 0.000 0.940 498 K CB 0.843 33.443 32.500 0.167 0.000 1.019 498 K HN 0.748 nan 8.250 nan 0.000 0.475 499 S N 3.437 119.316 115.700 0.298 0.000 2.538 499 S HA 0.484 4.956 4.470 0.003 0.000 0.288 499 S C -0.850 173.922 174.600 0.286 0.000 1.108 499 S CA -1.087 57.300 58.200 0.311 0.000 0.971 499 S CB 1.903 65.350 63.200 0.410 0.000 1.041 499 S HN 0.651 nan 8.310 nan 0.000 0.483 500 R N 1.664 122.212 120.500 0.080 0.000 2.437 500 R HA 0.553 4.895 4.340 0.003 0.000 0.310 500 R C -1.985 174.329 176.300 0.024 0.000 0.955 500 R CA -0.548 55.531 56.100 -0.034 0.000 0.851 500 R CB 0.906 31.061 30.300 -0.242 0.000 1.161 500 R HN 0.765 nan 8.270 nan 0.000 0.446 501 W N 2.746 124.064 121.300 0.030 0.000 2.471 501 W HA 0.276 4.937 4.660 0.002 0.000 0.318 501 W C -0.275 176.305 176.519 0.101 0.000 1.034 501 W CA -0.677 56.723 57.345 0.091 0.000 1.224 501 W CB 1.568 31.086 29.460 0.096 0.000 1.335 501 W HN 0.483 nan 8.180 nan 0.000 0.452 502 E N 3.945 124.281 120.200 0.227 0.000 1.985 502 E HA 0.007 4.358 4.350 0.003 0.000 0.268 502 E C 0.177 176.816 176.600 0.064 0.000 1.219 502 E CA -0.262 56.150 56.400 0.019 0.000 0.942 502 E CB 0.263 29.957 29.700 -0.010 0.000 1.045 502 E HN 0.341 nan 8.360 nan 0.000 0.413 503 I N 7.039 127.614 120.570 0.008 0.000 2.587 503 I HA 0.014 4.185 4.170 0.003 0.000 0.284 503 I C -1.767 174.333 176.117 -0.029 0.000 1.134 503 I CA -1.784 59.535 61.300 0.032 0.000 1.410 503 I CB 0.898 38.893 38.000 -0.008 0.000 1.392 503 I HN 0.530 nan 8.210 nan 0.000 0.545 504 P HA -0.208 nan 4.420 nan 0.000 0.213 504 P C 1.415 178.725 177.300 0.017 0.000 1.170 504 P CA 1.644 64.770 63.100 0.042 0.000 0.902 504 P CB -0.181 31.573 31.700 0.090 0.000 0.789 505 H N -1.788 117.266 119.070 -0.027 0.000 2.556 505 H HA 0.115 4.672 4.556 0.002 0.000 0.268 505 H C 0.899 176.201 175.328 -0.044 0.000 0.996 505 H CA 0.675 56.701 56.048 -0.036 0.000 1.157 505 H CB -0.881 28.855 29.762 -0.044 0.000 1.355 505 H HN 0.133 nan 8.280 nan 0.000 0.597 506 C N 0.541 119.559 119.300 -0.471 0.000 2.527 506 C HA 0.067 4.529 4.460 0.003 0.000 0.280 506 C C 2.736 177.611 174.990 -0.193 0.000 1.353 506 C CA 0.578 59.367 59.018 -0.380 0.000 1.749 506 C CB 0.018 27.524 27.740 -0.390 0.000 2.088 506 C HN 0.492 nan 8.230 nan 0.000 0.508 507 K N 1.884 122.191 120.400 -0.155 0.000 2.025 507 K HA -0.056 4.266 4.320 0.003 0.000 0.207 507 K C 2.044 178.607 176.600 -0.061 0.000 1.049 507 K CA 1.578 57.804 56.287 -0.101 0.000 0.933 507 K CB -0.441 32.008 32.500 -0.087 0.000 0.714 507 K HN 0.335 nan 8.250 nan 0.000 0.438 508 R N 0.045 120.520 120.500 -0.042 0.000 2.119 508 R HA -0.103 4.239 4.340 0.003 0.000 0.246 508 R C 0.199 176.489 176.300 -0.017 0.000 1.146 508 R CA 1.621 57.711 56.100 -0.016 0.000 0.962 508 R CB -0.223 30.082 30.300 0.009 0.000 0.863 508 R HN 0.171 nan 8.270 nan 0.000 0.442 509 E N -0.347 119.837 120.200 -0.026 0.000 2.101 509 E HA 0.194 4.546 4.350 0.003 0.000 0.260 509 E C -0.758 175.816 176.600 -0.042 0.000 0.897 509 E CA -0.182 56.204 56.400 -0.024 0.000 0.744 509 E CB 1.553 31.248 29.700 -0.008 0.000 1.140 509 E HN 0.285 nan 8.360 nan 0.000 0.419 510 G N 4.545 113.324 108.800 -0.035 0.000 2.735 510 G HA2 -0.253 3.709 3.960 0.003 0.000 0.314 510 G HA3 -0.253 3.709 3.960 0.003 0.000 0.314 510 G C -0.255 174.618 174.900 -0.044 0.000 0.407 510 G CA 0.585 45.663 45.100 -0.038 0.000 1.432 510 G HN 0.275 nan 8.290 nan 0.000 0.308 511 K N 1.673 122.030 120.400 -0.071 0.000 2.613 511 K HA 0.125 4.446 4.320 0.003 0.000 0.248 511 K C -0.745 175.791 176.600 -0.106 0.000 0.959 511 K CA -0.817 55.426 56.287 -0.073 0.000 0.855 511 K CB 1.434 33.888 32.500 -0.078 0.000 1.143 511 K HN 0.157 nan 8.250 nan 0.000 0.437 512 N N 2.212 120.866 118.700 -0.078 0.000 2.971 512 N HA 0.003 4.745 4.740 0.003 0.000 0.294 512 N C -0.711 174.730 175.510 -0.115 0.000 1.210 512 N CA 0.140 53.118 53.050 -0.120 0.000 1.157 512 N CB 0.346 38.819 38.487 -0.024 0.000 1.450 512 N HN 0.460 nan 8.380 nan 0.000 0.527 513 T N -1.824 112.620 114.554 -0.184 0.000 2.824 513 T HA 0.479 4.831 4.350 0.003 0.000 0.280 513 T C -0.401 174.175 174.700 -0.205 0.000 0.995 513 T CA -0.631 61.426 62.100 -0.073 0.000 1.009 513 T CB 0.991 69.843 68.868 -0.026 0.000 0.955 513 T HN 0.095 nan 8.240 nan 0.000 0.452 514 Y N 0.471 120.828 120.300 0.096 0.000 2.528 514 Y HA 0.645 5.197 4.550 0.003 0.000 0.335 514 Y C 0.332 176.301 175.900 0.115 0.000 1.093 514 Y CA -1.172 56.944 58.100 0.026 0.000 1.134 514 Y CB 1.961 40.329 38.460 -0.153 0.000 1.253 514 Y HN 1.016 nan 8.280 nan 0.000 0.478 515 A N 1.809 124.785 122.820 0.259 0.000 2.318 515 A HA 0.680 5.001 4.320 0.003 0.000 0.317 515 A C -2.022 175.653 177.584 0.151 0.000 1.159 515 A CA -0.565 51.671 52.037 0.331 0.000 0.799 515 A CB 0.078 19.294 19.000 0.360 0.000 1.194 515 A HN 0.714 nan 8.150 nan 0.000 0.479 516 Y N 3.494 123.920 120.300 0.210 0.000 2.369 516 Y HA 0.458 5.010 4.550 0.003 0.000 0.337 516 Y C 0.056 176.025 175.900 0.115 0.000 0.961 516 Y CA -0.674 57.533 58.100 0.179 0.000 1.186 516 Y CB 1.135 39.647 38.460 0.086 0.000 1.139 516 Y HN 0.415 nan 8.280 nan 0.000 0.494 517 I N 2.911 123.672 120.570 0.319 0.000 2.441 517 I HA 0.290 4.462 4.170 0.003 0.000 0.295 517 I C -0.167 176.108 176.117 0.264 0.000 0.994 517 I CA -1.121 60.333 61.300 0.257 0.000 1.144 517 I CB 1.811 39.962 38.000 0.252 0.000 1.314 517 I HN 0.629 nan 8.210 nan 0.000 0.445 518 E N 5.895 126.206 120.200 0.185 0.000 2.113 518 E HA 0.394 4.745 4.350 0.003 0.000 0.273 518 E C -1.268 175.418 176.600 0.143 0.000 0.924 518 E CA -0.683 55.809 56.400 0.153 0.000 0.764 518 E CB 1.244 31.003 29.700 0.099 0.000 1.104 518 E HN 0.350 nan 8.360 nan 0.000 0.406 519 L N 3.351 124.646 121.223 0.120 0.000 2.375 519 L HA 0.401 4.743 4.340 0.003 0.000 0.271 519 L C -0.101 176.786 176.870 0.028 0.000 1.107 519 L CA -0.159 54.727 54.840 0.078 0.000 0.806 519 L CB 1.048 43.125 42.059 0.029 0.000 1.146 519 L HN 0.658 nan 8.230 nan 0.000 0.447 520 Q N 2.149 121.956 119.800 0.012 0.000 2.320 520 Q HA 0.535 4.876 4.340 0.003 0.000 0.272 520 Q C -2.001 173.907 176.000 -0.153 0.000 1.023 520 Q CA -0.366 55.374 55.803 -0.106 0.000 0.855 520 Q CB 2.291 30.939 28.738 -0.150 0.000 1.367 520 Q HN 0.496 nan 8.270 nan 0.000 0.406 521 L N 4.198 125.274 121.223 -0.245 0.000 2.322 521 L HA 0.672 5.014 4.340 0.003 0.000 0.281 521 L C -1.687 174.963 176.870 -0.367 0.000 1.014 521 L CA -0.309 54.426 54.840 -0.175 0.000 0.815 521 L CB 1.008 43.004 42.059 -0.106 0.000 1.247 521 L HN 0.733 nan 8.230 nan 0.000 0.421 522 Y N 2.153 122.485 120.300 0.054 0.000 2.468 522 Y HA 0.452 5.004 4.550 0.003 0.000 0.342 522 Y C -0.148 175.814 175.900 0.103 0.000 1.021 522 Y CA -0.761 57.363 58.100 0.039 0.000 1.079 522 Y CB 1.589 40.063 38.460 0.023 0.000 1.226 522 Y HN 0.499 nan 8.280 nan 0.000 0.460 523 E N 1.159 121.487 120.200 0.213 0.000 2.229 523 E HA 0.343 4.695 4.350 0.003 0.000 0.283 523 E C -0.461 176.105 176.600 -0.058 0.000 1.030 523 E CA -0.175 56.238 56.400 0.022 0.000 0.836 523 E CB 1.025 30.739 29.700 0.023 0.000 1.068 523 E HN 0.636 nan 8.360 nan 0.000 0.401 524 V N 4.624 124.427 119.914 -0.185 0.000 2.690 524 V HA 0.161 4.283 4.120 0.003 0.000 0.240 524 V C 0.894 176.893 176.094 -0.158 0.000 1.078 524 V CA 0.617 62.837 62.300 -0.133 0.000 1.102 524 V CB -0.021 31.732 31.823 -0.117 0.000 0.800 524 V HN 0.704 nan 8.190 nan 0.000 0.479 525 M N -0.769 118.684 119.600 -0.246 0.000 2.791 525 M HA 0.486 4.967 4.480 0.003 0.000 0.286 525 M C -2.778 173.371 176.300 -0.252 0.000 1.238 525 M CA -1.792 53.388 55.300 -0.199 0.000 0.762 525 M CB 2.377 34.880 32.600 -0.162 0.000 1.758 525 M HN -0.091 nan 8.290 nan 0.000 0.447 526 P HA 0.145 nan 4.420 nan 0.000 0.265 526 P C 0.092 177.296 177.300 -0.160 0.000 1.222 526 P CA 0.589 63.613 63.100 -0.126 0.000 0.767 526 P CB -0.114 31.550 31.700 -0.060 0.000 0.801 527 G N 2.457 111.149 108.800 -0.181 0.000 2.338 527 G HA2 -0.228 3.734 3.960 0.003 0.000 0.296 527 G HA3 -0.228 3.734 3.960 0.003 0.000 0.296 527 G C -0.160 174.547 174.900 -0.321 0.000 1.040 527 G CA -0.295 44.748 45.100 -0.095 0.000 1.004 527 G HN 0.660 nan 8.290 nan 0.000 0.509 528 C N -0.609 118.145 119.300 -0.910 0.000 2.642 528 C HA 0.765 5.227 4.460 0.003 0.000 0.344 528 C C -0.343 174.091 174.990 -0.927 0.000 1.110 528 C CA -1.174 57.462 59.018 -0.637 0.000 1.298 528 C CB 0.757 28.311 27.740 -0.311 0.000 1.827 528 C HN 0.415 nan 8.230 nan 0.000 0.467 529 F N 2.095 122.039 119.950 -0.011 0.000 2.603 529 F HA 0.711 5.239 4.527 0.003 0.000 0.317 529 F C 0.003 175.819 175.800 0.026 0.000 1.066 529 F CA -0.968 57.033 58.000 0.002 0.000 0.941 529 F CB 1.468 40.457 39.000 -0.018 0.000 1.291 529 F HN 0.401 nan 8.300 nan 0.000 0.472 530 M N 3.262 123.016 119.600 0.258 0.000 2.181 530 M HA 0.486 4.968 4.480 0.003 0.000 0.323 530 M C -1.594 174.851 176.300 0.240 0.000 1.004 530 M CA -1.129 54.304 55.300 0.223 0.000 0.941 530 M CB 1.261 33.996 32.600 0.224 0.000 1.579 530 M HN 0.622 nan 8.290 nan 0.000 0.427 531 L N 5.811 127.150 121.223 0.193 0.000 2.404 531 L HA 0.284 4.626 4.340 0.003 0.000 0.277 531 L C -0.600 176.390 176.870 0.201 0.000 1.184 531 L CA 0.408 55.342 54.840 0.157 0.000 1.013 531 L CB -0.298 41.833 42.059 0.121 0.000 1.318 531 L HN 0.717 nan 8.230 nan 0.000 0.435 532 D N 2.573 123.123 120.400 0.249 0.000 2.382 532 D HA 0.235 4.877 4.640 0.003 0.000 0.245 532 D C -0.615 175.818 176.300 0.221 0.000 1.120 532 D CA -0.085 54.087 54.000 0.287 0.000 0.890 532 D CB 1.037 42.093 40.800 0.428 0.000 1.201 532 D HN 0.260 nan 8.370 nan 0.000 0.433 533 V N 4.569 124.628 119.914 0.242 0.000 2.315 533 V HA 0.176 4.298 4.120 0.003 0.000 0.265 533 V C 0.264 176.535 176.094 0.295 0.000 1.019 533 V CA -0.856 61.592 62.300 0.247 0.000 0.824 533 V CB 0.534 32.487 31.823 0.216 0.000 1.072 533 V HN 0.548 nan 8.190 nan 0.000 0.448 534 K N 1.761 122.272 120.400 0.185 0.000 2.258 534 K HA 0.448 4.770 4.320 0.003 0.000 0.264 534 K C 0.300 176.893 176.600 -0.012 0.000 1.007 534 K CA 0.037 56.369 56.287 0.074 0.000 0.941 534 K CB 1.001 33.527 32.500 0.043 0.000 0.966 534 K HN 0.631 nan 8.250 nan 0.000 0.480 535 S N 2.220 117.757 115.700 -0.272 0.000 2.473 535 S HA 0.263 4.735 4.470 0.003 0.000 0.307 535 S C -0.225 174.202 174.600 -0.288 0.000 1.094 535 S CA -0.682 57.243 58.200 -0.460 0.000 1.070 535 S CB 1.077 63.532 63.200 -1.241 0.000 1.019 535 S HN 0.732 nan 8.310 nan 0.000 0.480 536 N N 2.726 121.326 118.700 -0.168 0.000 2.282 536 N HA 0.443 5.185 4.740 0.003 0.000 0.185 536 N C 0.785 176.164 175.510 -0.219 0.000 1.099 536 N CA 0.421 53.384 53.050 -0.145 0.000 0.878 536 N CB 0.699 39.150 38.487 -0.059 0.000 0.993 536 N HN 0.991 nan 8.380 nan 0.000 0.481 537 G N -0.077 108.516 108.800 -0.345 0.000 2.428 537 G HA2 -0.168 3.794 3.960 0.003 0.000 0.202 537 G HA3 -0.168 3.794 3.960 0.003 0.000 0.202 537 G C -1.787 172.792 174.900 -0.535 0.000 1.247 537 G CA -0.869 43.790 45.100 -0.735 0.000 1.020 537 G HN 0.103 nan 8.290 nan 0.000 0.529 538 Y N 0.280 120.682 120.300 0.170 0.000 2.462 538 Y HA 0.861 5.412 4.550 0.003 0.000 0.346 538 Y C 0.386 176.406 175.900 0.201 0.000 0.976 538 Y CA -0.951 57.277 58.100 0.212 0.000 1.044 538 Y CB 2.391 40.936 38.460 0.142 0.000 1.230 538 Y HN 0.675 nan 8.280 nan 0.000 0.455 539 K N 1.787 122.434 120.400 0.412 0.000 2.523 539 K HA 0.317 4.638 4.320 0.003 0.000 0.257 539 K C -1.682 175.092 176.600 0.290 0.000 0.932 539 K CA -0.592 55.876 56.287 0.301 0.000 0.812 539 K CB 2.712 35.376 32.500 0.273 0.000 1.326 539 K HN 0.888 nan 8.250 nan 0.000 0.433 556 L N 1.589 122.841 121.223 0.048 0.000 2.454 556 L HA 0.644 4.985 4.340 0.003 0.000 0.284 556 L C 1.059 177.978 176.870 0.081 0.000 1.139 556 L CA -0.462 54.413 54.840 0.058 0.000 0.911 556 L CB -0.060 42.037 42.059 0.063 0.000 1.262 556 L HN 0.406 nan 8.230 nan 0.000 0.453 557 K N 3.696 124.129 120.400 0.055 0.000 2.278 557 K HA 0.230 4.551 4.320 0.003 0.000 0.237 557 K C 0.768 177.415 176.600 0.078 0.000 1.229 557 K CA 0.169 56.486 56.287 0.050 0.000 1.155 557 K CB 0.244 32.736 32.500 -0.014 0.000 1.590 557 K HN 0.783 nan 8.250 nan 0.000 0.290 558 S N 0.268 116.069 115.700 0.169 0.000 2.589 558 S HA 0.018 4.489 4.470 0.003 0.000 0.265 558 S C 1.142 175.853 174.600 0.185 0.000 1.342 558 S CA -0.182 58.123 58.200 0.174 0.000 1.005 558 S CB 1.070 64.391 63.200 0.201 0.000 0.909 558 S HN 0.459 nan 8.310 nan 0.000 0.555 559 S N 1.475 117.227 115.700 0.087 0.000 2.556 559 S HA 0.370 4.841 4.470 0.003 0.000 0.216 559 S C -0.556 173.986 174.600 -0.096 0.000 0.970 559 S CA -0.455 57.733 58.200 -0.019 0.000 0.912 559 S CB -0.374 62.714 63.200 -0.186 0.000 0.790 559 S HN 0.583 nan 8.310 nan 0.000 0.504 560 F N 1.784 121.841 119.950 0.178 0.000 2.522 560 F HA 0.455 4.984 4.527 0.003 0.000 0.324 560 F C -1.792 174.021 175.800 0.022 0.000 1.077 560 F CA -2.180 55.882 58.000 0.103 0.000 0.944 560 F CB 1.618 40.622 39.000 0.007 0.000 1.175 560 F HN -0.089 nan 8.300 nan 0.000 0.468 561 P HA -0.020 nan 4.420 nan 0.000 0.255 561 P C 1.186 178.626 177.300 0.233 0.000 1.427 561 P CA 0.331 63.575 63.100 0.240 0.000 0.863 561 P CB -0.390 31.388 31.700 0.130 0.000 1.444 562 F N 1.647 121.678 119.950 0.135 0.000 2.075 562 F HA -0.180 4.350 4.527 0.004 0.000 0.297 562 F C 1.948 177.703 175.800 -0.075 0.000 1.113 562 F CA 1.496 59.509 58.000 0.021 0.000 1.218 562 F CB -0.861 38.162 39.000 0.038 0.000 0.984 562 F HN -0.237 nan 8.300 nan 0.000 0.472 563 L N 0.071 121.115 121.223 -0.299 0.000 2.083 563 L HA -0.232 4.110 4.340 0.003 0.000 0.209 563 L C 2.233 178.989 176.870 -0.190 0.000 1.083 563 L CA 1.525 56.133 54.840 -0.386 0.000 0.752 563 L CB -0.955 40.912 42.059 -0.320 0.000 0.899 563 L HN 0.157 nan 8.230 nan 0.000 0.433 564 D N 0.064 120.479 120.400 0.026 0.000 2.117 564 D HA -0.170 4.472 4.640 0.003 0.000 0.197 564 D C 2.225 178.465 176.300 -0.100 0.000 0.987 564 D CA 1.150 55.166 54.000 0.027 0.000 0.829 564 D CB -0.102 40.756 40.800 0.097 0.000 0.961 564 D HN 0.152 nan 8.370 nan 0.000 0.460 565 L N 0.851 121.951 121.223 -0.205 0.000 2.005 565 L HA -0.134 4.208 4.340 0.003 0.000 0.207 565 L C 2.738 179.316 176.870 -0.486 0.000 1.072 565 L CA 1.072 55.658 54.840 -0.424 0.000 0.744 565 L CB -0.888 40.769 42.059 -0.670 0.000 0.895 565 L HN 0.112 nan 8.230 nan 0.000 0.433 566 C N -0.676 118.299 119.300 -0.542 0.000 2.375 566 C HA -0.320 4.142 4.460 0.003 0.000 0.274 566 C C 2.984 177.823 174.990 -0.252 0.000 1.190 566 C CA 0.847 59.604 59.018 -0.435 0.000 1.775 566 C CB -1.531 25.860 27.740 -0.581 0.000 2.067 566 C HN 0.651 nan 8.230 nan 0.000 0.463 567 A N -0.539 122.158 122.820 -0.206 0.000 2.024 567 A HA -0.195 4.127 4.320 0.003 0.000 0.220 567 A C 2.081 179.617 177.584 -0.080 0.000 1.164 567 A CA 1.970 53.930 52.037 -0.127 0.000 0.643 567 A CB -0.511 18.443 19.000 -0.077 0.000 0.806 567 A HN 0.679 nan 8.150 nan 0.000 0.451 568 M N -1.132 118.442 119.600 -0.043 0.000 2.077 568 M HA -0.035 4.446 4.480 0.003 0.000 0.261 568 M C 2.256 178.598 176.300 0.069 0.000 1.070 568 M CA 1.398 56.731 55.300 0.056 0.000 1.125 568 M CB -0.397 32.313 32.600 0.184 0.000 1.339 568 M HN 0.475 nan 8.290 nan 0.000 0.409 569 L N 0.063 121.335 121.223 0.081 0.000 1.989 569 L HA -0.244 4.097 4.340 0.003 0.000 0.211 569 L C 2.397 179.248 176.870 -0.033 0.000 1.071 569 L CA 1.425 56.335 54.840 0.118 0.000 0.749 569 L CB -0.273 41.858 42.059 0.119 0.000 0.890 569 L HN 0.103 nan 8.230 nan 0.000 0.431 570 V N -0.636 119.173 119.914 -0.174 0.000 2.324 570 V HA -0.394 3.727 4.120 0.003 0.000 0.250 570 V C 2.596 178.407 176.094 -0.471 0.000 1.060 570 V CA 2.104 64.133 62.300 -0.452 0.000 1.042 570 V CB -0.605 30.889 31.823 -0.549 0.000 0.650 570 V HN 0.632 nan 8.190 nan 0.000 0.450 571 C N -0.510 118.664 119.300 -0.209 0.000 2.440 571 C HA -0.079 4.382 4.460 0.003 0.000 0.278 571 C C 2.698 177.718 174.990 0.049 0.000 1.295 571 C CA 0.505 59.490 59.018 -0.055 0.000 1.738 571 C CB -0.903 26.834 27.740 -0.006 0.000 1.987 571 C HN 0.477 nan 8.230 nan 0.000 0.492 572 K N 0.871 121.301 120.400 0.050 0.000 2.217 572 K HA 0.096 4.417 4.320 0.003 0.000 0.202 572 K C 1.740 178.407 176.600 0.112 0.000 1.051 572 K CA 0.898 57.237 56.287 0.087 0.000 0.952 572 K CB -0.474 32.083 32.500 0.094 0.000 0.736 572 K HN 0.520 nan 8.250 nan 0.000 0.453 573 L N -0.757 120.539 121.223 0.121 0.000 2.156 573 L HA -0.008 4.334 4.340 0.003 0.000 0.208 573 L C 2.158 179.254 176.870 0.377 0.000 1.095 573 L CA 1.041 56.006 54.840 0.208 0.000 0.770 573 L CB -0.273 41.909 42.059 0.206 0.000 0.914 573 L HN 0.049 nan 8.230 nan 0.000 0.439 574 F N -0.903 119.069 119.950 0.038 0.000 2.473 574 F HA -0.083 4.445 4.527 0.002 0.000 0.294 574 F C 2.604 178.421 175.800 0.027 0.000 1.103 574 F CA 0.523 58.542 58.000 0.031 0.000 1.442 574 F CB 0.220 39.238 39.000 0.031 0.000 1.097 574 F HN 0.133 nan 8.300 nan 0.000 0.547 575 S N -0.069 115.764 115.700 0.221 0.000 2.511 575 S HA 0.331 4.802 4.470 0.003 0.000 0.214 575 S C 1.106 175.761 174.600 0.092 0.000 0.997 575 S CA 0.056 58.331 58.200 0.125 0.000 0.908 575 S CB -0.314 62.949 63.200 0.105 0.000 0.803 575 S HN 0.106 nan 8.310 nan 0.000 0.504 576 A N 0.000 122.883 122.820 0.105 0.000 2.254 576 A HA 0.000 4.322 4.320 0.003 0.000 0.244 576 A CA 0.000 52.083 52.037 0.077 0.000 0.836 576 A CB 0.000 19.051 19.000 0.085 0.000 0.831 576 A HN 0.000 nan 8.150 nan 0.000 0.486