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 3csy_1_L DATA FIRST_RESID 503 DATA SEQUENCE AIVNAQPKcN PNLHYWTTQD XXAAIGLAWI PYFGPAAEGI YTEGLMHNQD DATA SEQUENCE GLIcGLRQLA NETTQALQLF LRATTELRTF SILNRKAIDF LLQRW 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 503 A HA 0.000 nan 4.320 nan 0.000 0.244 503 A C 0.000 177.582 177.584 -0.003 0.000 1.274 503 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 503 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 504 I N -1.104 119.464 120.570 -0.005 0.000 2.676 504 I HA 0.862 5.032 4.170 0.000 0.000 0.309 504 I C -0.539 175.576 176.117 -0.003 0.000 0.990 504 I CA -1.358 59.940 61.300 -0.004 0.000 1.168 504 I CB 1.934 39.930 38.000 -0.007 0.000 1.343 504 I HN -0.152 nan 8.210 nan 0.000 0.482 505 V N 2.627 122.540 119.914 -0.002 0.000 2.623 505 V HA 0.304 4.424 4.120 0.000 0.000 0.304 505 V C -0.174 175.920 176.094 -0.001 0.000 1.054 505 V CA -0.712 61.587 62.300 -0.001 0.000 0.882 505 V CB 1.405 33.228 31.823 -0.000 0.000 1.002 505 V HN 0.841 nan 8.190 nan 0.000 0.424 506 N N 2.935 121.635 118.700 0.000 0.000 2.458 506 N HA 0.281 5.021 4.740 0.000 0.000 0.258 506 N C 0.388 175.899 175.510 0.002 0.000 1.219 506 N CA 0.761 53.811 53.050 0.001 0.000 0.902 506 N CB 1.863 40.351 38.487 0.002 0.000 1.076 506 N HN 0.942 nan 8.380 nan 0.000 0.455 507 A N 3.207 126.028 122.820 0.002 0.000 2.661 507 A HA 0.116 4.436 4.320 0.000 0.000 0.278 507 A C 0.056 177.642 177.584 0.003 0.000 1.090 507 A CA -0.331 51.707 52.037 0.002 0.000 0.969 507 A CB 0.228 19.229 19.000 0.002 0.000 1.240 507 A HN 0.600 nan 8.150 nan 0.000 0.578 508 Q N 0.368 120.170 119.800 0.003 0.000 2.394 508 Q HA 0.202 4.542 4.340 0.000 0.000 0.248 508 Q C -1.609 174.394 176.000 0.005 0.000 0.992 508 Q CA -1.605 54.200 55.803 0.004 0.000 0.888 508 Q CB 0.269 29.009 28.738 0.004 0.000 1.257 508 Q HN 0.116 nan 8.270 nan 0.000 0.462 509 P HA -0.086 nan 4.420 nan 0.000 0.219 509 P C -0.452 176.851 177.300 0.006 0.000 1.146 509 P CA 1.552 64.655 63.100 0.005 0.000 0.808 509 P CB 0.440 32.143 31.700 0.005 0.000 0.779 510 K N -2.830 117.574 120.400 0.007 0.000 2.555 510 K HA 0.557 4.877 4.320 0.000 0.000 0.279 510 K C -1.616 174.990 176.600 0.009 0.000 0.986 510 K CA -0.789 55.503 56.287 0.009 0.000 0.880 510 K CB 2.272 34.778 32.500 0.009 0.000 1.474 510 K HN -0.221 nan 8.250 nan 0.000 0.433 511 c N 1.895 120.501 118.600 0.011 0.000 3.078 511 c HA 0.321 4.891 4.570 0.000 0.000 0.320 511 c C -1.142 172.958 174.090 0.017 0.000 1.039 511 c CA -0.800 55.536 56.329 0.012 0.000 1.386 511 c CB -0.689 41.828 42.510 0.011 0.000 1.836 511 c HN 0.723 nan 8.230 nan 0.000 0.514 512 N N 6.087 124.798 118.700 0.018 0.000 2.406 512 N HA 0.117 4.857 4.740 0.000 0.000 0.269 512 N C -1.190 174.336 175.510 0.027 0.000 1.210 512 N CA -0.288 52.776 53.050 0.024 0.000 0.966 512 N CB 1.348 39.850 38.487 0.024 0.000 1.293 512 N HN 0.677 nan 8.380 nan 0.000 0.491 513 P HA -0.063 nan 4.420 nan 0.000 0.226 513 P C -0.142 177.175 177.300 0.029 0.000 1.153 513 P CA 0.630 63.749 63.100 0.031 0.000 0.777 513 P CB 0.433 32.156 31.700 0.039 0.000 0.794 514 N N 1.076 119.790 118.700 0.024 0.000 2.488 514 N HA 0.141 4.881 4.740 0.000 0.000 0.274 514 N C -0.278 175.227 175.510 -0.008 0.000 1.111 514 N CA -0.260 52.779 53.050 -0.017 0.000 0.974 514 N CB 0.878 39.358 38.487 -0.013 0.000 1.089 514 N HN 0.002 nan 8.380 nan 0.000 0.465 515 L N 4.603 125.803 121.223 -0.038 0.000 2.360 515 L HA 0.178 4.518 4.340 0.000 0.000 0.265 515 L C -0.227 176.646 176.870 0.006 0.000 1.066 515 L CA -0.495 54.358 54.840 0.021 0.000 0.929 515 L CB -0.474 41.614 42.059 0.048 0.000 1.306 515 L HN 0.452 nan 8.230 nan 0.000 0.434 516 H N 4.553 123.600 119.070 -0.038 0.000 3.086 516 H HA 0.129 4.685 4.556 0.000 0.000 0.265 516 H C -0.963 174.350 175.328 -0.027 0.000 1.092 516 H CA 0.470 56.464 56.048 -0.090 0.000 1.487 516 H CB 0.128 29.856 29.762 -0.056 0.000 1.514 516 H HN 0.603 nan 8.280 nan 0.000 0.497 517 Y N 3.675 124.003 120.300 0.047 0.000 2.487 517 Y HA 0.507 5.057 4.550 0.000 0.000 0.337 517 Y C -0.763 175.184 175.900 0.079 0.000 1.076 517 Y CA -1.754 56.317 58.100 -0.048 0.000 1.115 517 Y CB 0.988 39.369 38.460 -0.132 0.000 1.235 517 Y HN 0.390 nan 8.280 nan 0.000 0.468 518 W N 1.357 122.821 121.300 0.272 0.000 2.882 518 W HA 0.760 5.420 4.660 0.000 0.000 0.345 518 W C -1.693 174.985 176.519 0.264 0.000 1.125 518 W CA -0.972 56.503 57.345 0.216 0.000 1.167 518 W CB 1.640 31.130 29.460 0.049 0.000 1.431 518 W HN 0.950 nan 8.180 nan 0.000 0.543 519 T N 0.219 115.180 114.554 0.678 0.000 2.722 519 T HA 0.282 4.632 4.350 0.000 0.000 0.314 519 T C -1.342 173.622 174.700 0.440 0.000 1.675 519 T CA -0.339 62.051 62.100 0.483 0.000 1.003 519 T CB 0.973 69.948 68.868 0.178 0.000 1.602 519 T HN 0.600 nan 8.240 nan 0.000 0.496 520 T N 2.042 116.779 114.554 0.306 0.000 3.029 520 T HA 0.701 5.051 4.350 0.000 0.000 0.346 520 T C -0.400 174.365 174.700 0.107 0.000 1.211 520 T CA -0.674 61.529 62.100 0.172 0.000 1.009 520 T CB 0.490 69.421 68.868 0.105 0.000 1.084 520 T HN 0.558 nan 8.240 nan 0.000 0.536 521 Q N 1.760 121.621 119.800 0.102 0.000 2.421 521 Q HA 0.688 5.028 4.340 0.000 0.000 0.280 521 Q C -1.401 174.641 176.000 0.071 0.000 1.085 521 Q CA -0.854 54.990 55.803 0.069 0.000 0.807 521 Q CB 2.719 31.491 28.738 0.057 0.000 1.405 521 Q HN 0.765 nan 8.270 nan 0.000 0.419 526 A N 1.566 124.441 122.820 0.092 0.000 2.579 526 A HA 0.581 4.901 4.320 0.000 0.000 0.273 526 A C 0.511 178.152 177.584 0.094 0.000 1.363 526 A CA 0.822 52.905 52.037 0.077 0.000 0.953 526 A CB -1.436 17.574 19.000 0.016 0.000 1.034 526 A HN 1.602 nan 8.150 nan 0.000 0.536 527 I N -6.994 113.665 120.570 0.149 0.000 3.458 527 I HA 0.829 4.999 4.170 0.000 0.000 0.316 527 I C 0.918 177.124 176.117 0.147 0.000 1.202 527 I CA -0.780 60.599 61.300 0.132 0.000 0.929 527 I CB 0.730 38.771 38.000 0.070 0.000 1.340 527 I HN 0.442 nan 8.210 nan 0.000 0.481 528 G N 1.351 110.202 108.800 0.085 0.000 2.614 528 G HA2 -0.263 3.697 3.960 0.000 0.000 0.303 528 G HA3 -0.263 3.697 3.960 0.000 0.000 0.303 528 G C 0.111 175.012 174.900 0.001 0.000 1.270 528 G CA 0.750 45.862 45.100 0.020 0.000 0.988 528 G HN 0.819 nan 8.290 nan 0.000 0.551 529 L N 1.108 122.236 121.223 -0.159 0.000 2.965 529 L HA 0.500 4.840 4.340 0.000 0.000 0.254 529 L C 2.615 179.282 176.870 -0.340 0.000 1.220 529 L CA 0.590 55.184 54.840 -0.410 0.000 1.023 529 L CB 0.069 41.685 42.059 -0.737 0.000 1.355 529 L HN 0.730 nan 8.230 nan 0.000 0.545 530 A N 1.711 124.482 122.820 -0.081 0.000 1.917 530 A HA -0.201 4.119 4.320 0.000 0.000 0.219 530 A C 2.044 179.649 177.584 0.036 0.000 1.182 530 A CA 1.990 54.038 52.037 0.018 0.000 0.633 530 A CB -0.635 18.422 19.000 0.095 0.000 0.819 530 A HN 0.768 nan 8.150 nan 0.000 0.448 531 W N 0.134 121.457 121.300 0.039 0.000 2.436 531 W HA 0.146 4.806 4.660 0.000 0.000 0.284 531 W C 0.279 176.840 176.519 0.070 0.000 1.225 531 W CA -0.131 57.238 57.345 0.040 0.000 1.271 531 W CB -1.183 28.292 29.460 0.024 0.000 1.114 531 W HN 0.142 nan 8.180 nan 0.000 0.559 532 I N 4.137 124.286 120.570 -0.701 0.000 2.664 532 I HA -0.057 4.113 4.170 0.000 0.000 0.284 532 I C -1.083 174.992 176.117 -0.071 0.000 1.154 532 I CA -1.299 59.697 61.300 -0.507 0.000 1.402 532 I CB -0.028 37.589 38.000 -0.639 0.000 1.395 532 I HN -0.356 nan 8.210 nan 0.000 0.545 533 P HA -0.264 nan 4.420 nan 0.000 0.216 533 P C 1.598 178.902 177.300 0.007 0.000 1.157 533 P CA 1.548 64.665 63.100 0.028 0.000 0.880 533 P CB -0.017 31.711 31.700 0.046 0.000 0.791 534 Y N -0.756 119.477 120.300 -0.111 0.000 2.114 534 Y HA -0.171 4.379 4.550 0.000 0.000 0.282 534 Y C 1.059 176.746 175.900 -0.356 0.000 1.165 534 Y CA 1.282 59.230 58.100 -0.253 0.000 1.148 534 Y CB -0.811 37.434 38.460 -0.359 0.000 0.972 534 Y HN -0.217 nan 8.280 nan 0.000 0.504 535 F N -0.754 119.150 119.950 -0.077 0.000 2.364 535 F HA 0.472 4.999 4.527 0.000 0.000 0.316 535 F C 1.360 177.071 175.800 -0.148 0.000 1.133 535 F CA 0.244 58.154 58.000 -0.150 0.000 1.051 535 F CB 0.093 39.031 39.000 -0.103 0.000 1.342 535 F HN 0.263 nan 8.300 nan 0.000 0.507 536 G N 0.211 109.074 108.800 0.106 0.000 2.509 536 G HA2 -0.181 3.779 3.960 0.000 0.000 0.256 536 G HA3 -0.181 3.779 3.960 0.000 0.000 0.256 536 G C -2.582 172.312 174.900 -0.009 0.000 1.152 536 G CA -0.816 44.305 45.100 0.036 0.000 0.951 536 G HN 0.582 nan 8.290 nan 0.000 0.559 537 P HA 0.633 nan 4.420 nan 0.000 0.274 537 P C 0.257 177.526 177.300 -0.051 0.000 1.246 537 P CA 0.447 63.529 63.100 -0.030 0.000 0.795 537 P CB 0.863 32.544 31.700 -0.033 0.000 1.006 538 A N 0.596 123.387 122.820 -0.049 0.000 2.326 538 A HA 0.629 4.949 4.320 0.000 0.000 0.303 538 A C 1.356 178.910 177.584 -0.050 0.000 1.164 538 A CA 0.052 52.058 52.037 -0.052 0.000 0.929 538 A CB -0.025 18.950 19.000 -0.043 0.000 1.363 538 A HN 0.461 nan 8.150 nan 0.000 0.498 539 A N -0.567 122.231 122.820 -0.036 0.000 2.070 539 A HA -0.033 4.287 4.320 0.000 0.000 0.220 539 A C 1.205 178.786 177.584 -0.004 0.000 1.159 539 A CA 1.799 53.818 52.037 -0.030 0.000 0.656 539 A CB -0.350 18.649 19.000 -0.001 0.000 0.800 539 A HN 0.745 nan 8.150 nan 0.000 0.453 540 E N -0.789 119.433 120.200 0.036 0.000 2.585 540 E HA 0.264 4.614 4.350 0.000 0.000 0.206 540 E C 0.767 177.449 176.600 0.137 0.000 1.007 540 E CA 0.602 57.095 56.400 0.155 0.000 1.028 540 E CB -0.229 29.517 29.700 0.077 0.000 1.087 540 E HN 0.343 nan 8.360 nan 0.000 0.455 541 G N 1.407 110.217 108.800 0.017 0.000 3.215 541 G HA2 0.102 4.062 3.960 0.000 0.000 0.236 541 G HA3 0.102 4.062 3.960 0.000 0.000 0.236 541 G C 1.359 176.225 174.900 -0.057 0.000 1.029 541 G CA 0.032 45.143 45.100 0.018 0.000 0.909 541 G HN 0.278 nan 8.290 nan 0.000 0.543 542 I N -2.000 118.409 120.570 -0.268 0.000 2.756 542 I HA 0.185 4.355 4.170 0.000 0.000 0.262 542 I C 0.595 176.563 176.117 -0.248 0.000 1.225 542 I CA 0.026 61.135 61.300 -0.317 0.000 1.472 542 I CB -0.457 37.266 38.000 -0.461 0.000 1.094 542 I HN -0.026 nan 8.210 nan 0.000 0.454 543 Y N 1.351 121.693 120.300 0.071 0.000 2.300 543 Y HA 0.483 5.033 4.550 0.000 0.000 0.328 543 Y C 0.740 176.720 175.900 0.133 0.000 1.270 543 Y CA -0.532 57.650 58.100 0.135 0.000 1.352 543 Y CB 0.727 39.252 38.460 0.109 0.000 1.286 543 Y HN -0.126 nan 8.280 nan 0.000 0.536 544 T N 1.203 115.966 114.554 0.348 0.000 2.881 544 T HA 0.394 4.744 4.350 0.000 0.000 0.290 544 T C -0.621 174.224 174.700 0.242 0.000 1.000 544 T CA -0.795 61.449 62.100 0.239 0.000 0.978 544 T CB 0.631 69.614 68.868 0.191 0.000 0.997 544 T HN 0.652 nan 8.240 nan 0.000 0.443 545 E N 1.458 121.740 120.200 0.137 0.000 2.421 545 E HA 0.685 5.035 4.350 0.000 0.000 0.253 545 E C 0.483 176.963 176.600 -0.199 0.000 1.277 545 E CA 0.359 56.777 56.400 0.030 0.000 0.968 545 E CB 0.542 30.265 29.700 0.038 0.000 1.040 545 E HN 0.997 nan 8.360 nan 0.000 0.512 546 G N -0.681 107.781 108.800 -0.564 0.000 2.384 546 G HA2 0.380 4.340 3.960 0.000 0.000 0.300 546 G HA3 0.380 4.340 3.960 0.000 0.000 0.300 546 G C -2.247 171.958 174.900 -1.158 0.000 1.582 546 G CA -0.946 43.555 45.100 -0.998 0.000 0.875 546 G HN 0.318 nan 8.290 nan 0.000 0.628 547 L N 1.699 122.523 121.223 -0.666 0.000 2.372 547 L HA 0.812 5.152 4.340 0.000 0.000 0.274 547 L C -0.162 176.562 176.870 -0.243 0.000 0.988 547 L CA -0.711 53.786 54.840 -0.572 0.000 0.833 547 L CB 1.532 43.211 42.059 -0.634 0.000 1.236 547 L HN 0.620 nan 8.230 nan 0.000 0.410 548 M N 4.649 124.199 119.600 -0.083 0.000 2.238 548 M HA 0.390 4.870 4.480 0.000 0.000 0.350 548 M C -0.630 175.586 176.300 -0.140 0.000 1.138 548 M CA -0.536 54.762 55.300 -0.003 0.000 1.040 548 M CB 1.112 33.775 32.600 0.105 0.000 1.639 548 M HN 0.557 nan 8.290 nan 0.000 0.451 549 H N 1.513 120.590 119.070 0.013 0.000 2.488 549 H HA 0.114 4.670 4.556 0.000 0.000 0.347 549 H C -0.230 175.102 175.328 0.006 0.000 1.174 549 H CA -0.262 55.788 56.048 0.003 0.000 1.307 549 H CB 0.908 30.668 29.762 -0.002 0.000 1.517 549 H HN 0.498 nan 8.280 nan 0.000 0.554 550 N N 1.963 120.744 118.700 0.134 0.000 3.103 550 N HA -0.088 4.652 4.740 0.000 0.000 0.305 550 N C -0.266 175.282 175.510 0.064 0.000 1.232 550 N CA 0.032 53.126 53.050 0.072 0.000 1.190 550 N CB -0.209 38.311 38.487 0.055 0.000 1.461 550 N HN 0.442 nan 8.380 nan 0.000 0.538 551 Q N 2.199 122.038 119.800 0.064 0.000 2.286 551 Q HA 0.103 4.443 4.340 0.000 0.000 0.265 551 Q C -0.713 175.299 176.000 0.021 0.000 1.080 551 Q CA -0.112 55.713 55.803 0.037 0.000 0.906 551 Q CB 0.112 28.871 28.738 0.034 0.000 1.227 551 Q HN 0.502 nan 8.270 nan 0.000 0.409 552 D N 2.032 122.441 120.400 0.014 0.000 4.658 552 D HA -0.197 4.443 4.640 0.000 0.000 0.304 552 D C 0.393 176.700 176.300 0.011 0.000 2.363 552 D CA 1.224 55.229 54.000 0.009 0.000 1.179 552 D CB -0.667 40.136 40.800 0.005 0.000 1.091 552 D HN 0.704 nan 8.370 nan 0.000 1.274 553 G N -0.623 108.181 108.800 0.007 0.000 3.234 553 G HA2 0.115 4.075 3.960 0.000 0.000 0.221 553 G HA3 0.115 4.075 3.960 0.000 0.000 0.221 553 G C 1.212 176.114 174.900 0.004 0.000 1.229 553 G CA 0.337 45.440 45.100 0.006 0.000 0.909 553 G HN 0.370 nan 8.290 nan 0.000 0.510 554 L N 0.203 121.429 121.223 0.005 0.000 2.013 554 L HA -0.060 4.280 4.340 0.000 0.000 0.212 554 L C 2.503 179.370 176.870 -0.004 0.000 1.073 554 L CA 1.726 56.565 54.840 -0.002 0.000 0.753 554 L CB -0.222 41.837 42.059 0.000 0.000 0.890 554 L HN 0.312 nan 8.230 nan 0.000 0.432 555 I N -2.236 118.336 120.570 0.004 0.000 2.339 555 I HA -0.263 3.907 4.170 0.000 0.000 0.245 555 I C 2.372 178.489 176.117 0.001 0.000 1.096 555 I CA 0.813 62.114 61.300 0.001 0.000 1.408 555 I CB -0.249 37.758 38.000 0.011 0.000 1.092 555 I HN 0.282 nan 8.210 nan 0.000 0.423 556 c N 1.131 119.734 118.600 0.006 0.000 2.409 556 c HA -0.123 4.447 4.570 0.000 0.000 0.284 556 c C 2.834 176.924 174.090 -0.001 0.000 1.354 556 c CA 1.140 57.471 56.329 0.004 0.000 1.787 556 c CB -1.741 40.773 42.510 0.007 0.000 1.900 556 c HN 0.684 nan 8.230 nan 0.000 0.520 557 G N 0.281 109.079 108.800 -0.004 0.000 2.404 557 G HA2 -0.102 3.858 3.960 0.000 0.000 0.214 557 G HA3 -0.102 3.858 3.960 0.000 0.000 0.214 557 G C 1.502 176.394 174.900 -0.014 0.000 1.189 557 G CA 0.503 45.598 45.100 -0.008 0.000 0.789 557 G HN 0.499 nan 8.290 nan 0.000 0.533 558 L N -0.205 121.007 121.223 -0.018 0.000 2.012 558 L HA -0.045 4.295 4.340 0.000 0.000 0.210 558 L C 2.920 179.777 176.870 -0.022 0.000 1.073 558 L CA 1.413 56.238 54.840 -0.027 0.000 0.748 558 L CB -0.419 41.619 42.059 -0.035 0.000 0.891 558 L HN 0.136 nan 8.230 nan 0.000 0.431 559 R N -0.170 120.321 120.500 -0.015 0.000 2.105 559 R HA -0.251 4.089 4.340 0.000 0.000 0.239 559 R C 2.397 178.692 176.300 -0.009 0.000 1.135 559 R CA 1.753 57.847 56.100 -0.011 0.000 0.967 559 R CB -0.101 30.196 30.300 -0.004 0.000 0.861 559 R HN 0.253 nan 8.270 nan 0.000 0.442 560 Q N 0.376 120.171 119.800 -0.008 0.000 2.049 560 Q HA -0.132 4.208 4.340 0.000 0.000 0.198 560 Q C 1.933 177.928 176.000 -0.009 0.000 0.971 560 Q CA 1.558 57.357 55.803 -0.006 0.000 0.833 560 Q CB -0.370 28.365 28.738 -0.005 0.000 0.896 560 Q HN 0.375 nan 8.270 nan 0.000 0.434 561 L N 0.308 121.523 121.223 -0.014 0.000 2.012 561 L HA -0.119 4.221 4.340 0.000 0.000 0.210 561 L C 2.148 179.006 176.870 -0.019 0.000 1.073 561 L CA 2.407 57.237 54.840 -0.017 0.000 0.748 561 L CB -0.976 41.069 42.059 -0.023 0.000 0.891 561 L HN 0.271 nan 8.230 nan 0.000 0.431 562 A N -0.646 122.161 122.820 -0.021 0.000 1.972 562 A HA -0.283 4.037 4.320 0.000 0.000 0.219 562 A C 2.273 179.849 177.584 -0.013 0.000 1.169 562 A CA 1.960 53.985 52.037 -0.021 0.000 0.635 562 A CB -1.100 17.885 19.000 -0.024 0.000 0.810 562 A HN 0.751 nan 8.150 nan 0.000 0.446 563 N N -0.681 118.014 118.700 -0.009 0.000 2.216 563 N HA -0.140 4.600 4.740 0.000 0.000 0.183 563 N C 1.610 177.118 175.510 -0.004 0.000 1.017 563 N CA 1.212 54.259 53.050 -0.004 0.000 0.861 563 N CB -0.116 38.370 38.487 -0.003 0.000 0.986 563 N HN 0.609 nan 8.380 nan 0.000 0.428 564 E N -0.467 119.730 120.200 -0.006 0.000 2.285 564 E HA -0.074 4.276 4.350 0.000 0.000 0.194 564 E C 1.719 178.315 176.600 -0.006 0.000 0.997 564 E CA 1.159 57.556 56.400 -0.005 0.000 0.845 564 E CB 0.199 29.895 29.700 -0.007 0.000 0.782 564 E HN 0.564 nan 8.360 nan 0.000 0.491 565 T N -2.235 112.313 114.554 -0.011 0.000 3.014 565 T HA -0.037 4.313 4.350 0.000 0.000 0.263 565 T C 2.009 176.706 174.700 -0.006 0.000 1.078 565 T CA 0.988 63.079 62.100 -0.014 0.000 1.135 565 T CB -0.256 68.598 68.868 -0.024 0.000 0.895 565 T HN -0.120 nan 8.240 nan 0.000 0.480 566 T N 2.239 116.792 114.554 -0.002 0.000 2.564 566 T HA -0.307 4.043 4.350 0.000 0.000 0.264 566 T C 1.850 176.559 174.700 0.015 0.000 1.100 566 T CA 2.204 64.308 62.100 0.007 0.000 1.171 566 T CB -0.673 68.199 68.868 0.006 0.000 0.863 566 T HN 0.582 nan 8.240 nan 0.000 0.430 567 Q N 0.466 120.274 119.800 0.013 0.000 1.998 567 Q HA -0.245 4.095 4.340 0.000 0.000 0.209 567 Q C 2.557 178.576 176.000 0.030 0.000 1.002 567 Q CA 2.072 57.887 55.803 0.019 0.000 0.858 567 Q CB -0.445 28.302 28.738 0.014 0.000 0.932 567 Q HN 0.565 nan 8.270 nan 0.000 0.416 568 A N 0.729 123.565 122.820 0.026 0.000 1.859 568 A HA -0.241 4.079 4.320 0.000 0.000 0.217 568 A C 2.059 179.685 177.584 0.069 0.000 1.198 568 A CA 1.745 53.806 52.037 0.039 0.000 0.629 568 A CB -1.166 17.843 19.000 0.015 0.000 0.830 568 A HN 0.553 nan 8.150 nan 0.000 0.446 569 L N -0.552 120.698 121.223 0.044 0.000 2.089 569 L HA -0.262 4.078 4.340 0.000 0.000 0.213 569 L C 2.463 179.416 176.870 0.139 0.000 1.079 569 L CA 2.889 57.771 54.840 0.070 0.000 0.758 569 L CB -0.654 41.419 42.059 0.023 0.000 0.891 569 L HN 0.547 nan 8.230 nan 0.000 0.433 570 Q N -0.883 118.968 119.800 0.085 0.000 2.123 570 Q HA -0.108 4.232 4.340 0.000 0.000 0.199 570 Q C 2.144 178.186 176.000 0.069 0.000 0.966 570 Q CA 1.720 57.564 55.803 0.067 0.000 0.845 570 Q CB -0.266 28.494 28.738 0.037 0.000 0.907 570 Q HN 0.624 nan 8.270 nan 0.000 0.439 571 L N -0.488 120.782 121.223 0.079 0.000 2.093 571 L HA -0.099 4.241 4.340 0.000 0.000 0.208 571 L C 2.045 178.968 176.870 0.088 0.000 1.085 571 L CA 0.888 55.767 54.840 0.065 0.000 0.755 571 L CB -0.482 41.614 42.059 0.062 0.000 0.904 571 L HN 0.294 nan 8.230 nan 0.000 0.435 572 F N 0.838 120.784 119.950 -0.007 0.000 2.043 572 F HA -0.294 4.233 4.527 0.000 0.000 0.297 572 F C 2.207 178.001 175.800 -0.010 0.000 1.121 572 F CA 1.732 59.727 58.000 -0.007 0.000 1.199 572 F CB -0.454 38.541 39.000 -0.008 0.000 0.968 572 F HN -0.133 nan 8.300 nan 0.000 0.478 573 L N 0.255 121.435 121.223 -0.072 0.000 2.089 573 L HA -0.294 4.046 4.340 0.000 0.000 0.213 573 L C 2.758 179.512 176.870 -0.194 0.000 1.079 573 L CA 1.925 56.655 54.840 -0.183 0.000 0.758 573 L CB -0.830 41.217 42.059 -0.021 0.000 0.891 573 L HN 0.257 nan 8.230 nan 0.000 0.433 574 R N 0.422 120.851 120.500 -0.117 0.000 2.073 574 R HA -0.185 4.155 4.340 0.000 0.000 0.234 574 R C 2.351 178.575 176.300 -0.126 0.000 1.134 574 R CA 1.562 57.607 56.100 -0.092 0.000 0.952 574 R CB -0.263 30.010 30.300 -0.046 0.000 0.850 574 R HN 0.307 nan 8.270 nan 0.000 0.433 575 A N 0.763 123.486 122.820 -0.162 0.000 1.877 575 A HA -0.044 4.276 4.320 0.000 0.000 0.216 575 A C 1.125 178.580 177.584 -0.215 0.000 1.186 575 A CA 1.527 53.468 52.037 -0.159 0.000 0.620 575 A CB -0.878 18.041 19.000 -0.136 0.000 0.822 575 A HN 0.445 nan 8.150 nan 0.000 0.443 576 T N 0.142 114.465 114.554 -0.385 0.000 2.923 576 T HA 0.155 4.505 4.350 0.000 0.000 0.304 576 T C 1.271 175.858 174.700 -0.189 0.000 1.044 576 T CA 1.155 63.039 62.100 -0.359 0.000 1.141 576 T CB 0.859 69.413 68.868 -0.524 0.000 1.023 576 T HN 0.452 nan 8.240 nan 0.000 0.533 577 T N 1.855 116.335 114.554 -0.123 0.000 3.040 577 T HA 0.064 4.414 4.350 0.000 0.000 0.252 577 T C 0.759 175.427 174.700 -0.053 0.000 1.064 577 T CA 0.054 62.110 62.100 -0.073 0.000 1.110 577 T CB 0.004 68.844 68.868 -0.046 0.000 0.921 577 T HN 0.798 nan 8.240 nan 0.000 0.480 578 E N 0.942 121.113 120.200 -0.050 0.000 2.390 578 E HA 0.217 4.567 4.350 0.000 0.000 0.261 578 E C 0.551 177.135 176.600 -0.028 0.000 1.076 578 E CA -0.366 56.024 56.400 -0.017 0.000 0.905 578 E CB 0.814 30.522 29.700 0.014 0.000 0.984 578 E HN 0.208 nan 8.360 nan 0.000 0.427 579 L N 1.162 122.383 121.223 -0.004 0.000 2.084 579 L HA 0.115 4.455 4.340 0.000 0.000 0.202 579 L C 1.255 178.109 176.870 -0.025 0.000 1.074 579 L CA 1.029 55.862 54.840 -0.011 0.000 0.757 579 L CB -0.506 41.559 42.059 0.010 0.000 0.918 579 L HN 0.406 nan 8.230 nan 0.000 0.444 580 R N -0.203 120.294 120.500 -0.006 0.000 2.474 580 R HA 0.573 4.913 4.340 0.000 0.000 0.295 580 R C -0.845 175.368 176.300 -0.145 0.000 0.980 580 R CA -0.252 55.789 56.100 -0.098 0.000 0.934 580 R CB 1.264 31.560 30.300 -0.007 0.000 1.101 580 R HN -0.028 nan 8.270 nan 0.000 0.469 581 T N 2.882 117.228 114.554 -0.347 0.000 2.864 581 T HA 0.324 4.674 4.350 0.000 0.000 0.299 581 T C -0.138 174.344 174.700 -0.364 0.000 1.011 581 T CA -0.429 61.565 62.100 -0.177 0.000 0.975 581 T CB 0.471 69.353 68.868 0.024 0.000 0.962 581 T HN 0.440 nan 8.240 nan 0.000 0.448 582 F N 0.640 120.639 119.950 0.082 0.000 2.712 582 F HA 0.112 4.639 4.527 0.000 0.000 0.297 582 F C 2.569 178.401 175.800 0.053 0.000 1.114 582 F CA -0.320 57.717 58.000 0.061 0.000 1.305 582 F CB 0.102 39.131 39.000 0.049 0.000 1.086 582 F HN 0.567 nan 8.300 nan 0.000 0.599 583 S N 0.717 116.561 115.700 0.240 0.000 2.537 583 S HA -0.133 4.337 4.470 0.000 0.000 0.240 583 S C 1.838 176.492 174.600 0.091 0.000 0.981 583 S CA 0.699 58.994 58.200 0.160 0.000 0.948 583 S CB -0.994 62.300 63.200 0.158 0.000 0.759 583 S HN 0.431 nan 8.310 nan 0.000 0.531 584 I N 0.996 121.600 120.570 0.056 0.000 2.163 584 I HA -0.181 3.989 4.170 0.000 0.000 0.243 584 I C 2.420 178.504 176.117 -0.055 0.000 1.085 584 I CA 1.469 62.733 61.300 -0.061 0.000 1.347 584 I CB -0.380 37.546 38.000 -0.124 0.000 1.044 584 I HN 0.359 nan 8.210 nan 0.000 0.408 585 L N 0.282 121.495 121.223 -0.016 0.000 2.156 585 L HA -0.140 4.200 4.340 0.000 0.000 0.208 585 L C 1.874 178.738 176.870 -0.009 0.000 1.095 585 L CA 1.081 55.907 54.840 -0.022 0.000 0.770 585 L CB -0.570 41.481 42.059 -0.013 0.000 0.914 585 L HN 0.305 nan 8.230 nan 0.000 0.439 586 N N -0.491 118.219 118.700 0.016 0.000 2.494 586 N HA -0.061 4.679 4.740 0.000 0.000 0.182 586 N C 1.798 177.324 175.510 0.026 0.000 1.076 586 N CA 0.405 53.468 53.050 0.021 0.000 0.908 586 N CB -0.046 38.462 38.487 0.035 0.000 0.967 586 N HN 0.141 nan 8.380 nan 0.000 0.449 587 R N 1.080 121.592 120.500 0.019 0.000 2.057 587 R HA 0.079 4.419 4.340 0.000 0.000 0.229 587 R C 1.709 178.018 176.300 0.015 0.000 1.136 587 R CA 0.807 56.918 56.100 0.018 0.000 0.952 587 R CB -0.215 30.084 30.300 -0.002 0.000 0.848 587 R HN 0.164 nan 8.270 nan 0.000 0.430 588 K N 0.657 121.052 120.400 -0.009 0.000 2.044 588 K HA -0.137 4.183 4.320 0.000 0.000 0.210 588 K C 2.034 178.666 176.600 0.053 0.000 1.049 588 K CA 1.593 57.883 56.287 0.006 0.000 0.927 588 K CB -0.425 32.057 32.500 -0.029 0.000 0.713 588 K HN 0.158 nan 8.250 nan 0.000 0.443 589 A N 1.407 124.243 122.820 0.028 0.000 1.908 589 A HA -0.163 4.157 4.320 0.000 0.000 0.218 589 A C 2.293 179.953 177.584 0.128 0.000 1.181 589 A CA 1.377 53.440 52.037 0.044 0.000 0.627 589 A CB -0.519 18.483 19.000 0.002 0.000 0.818 589 A HN 0.203 nan 8.150 nan 0.000 0.445 590 I N -0.756 119.866 120.570 0.088 0.000 2.110 590 I HA -0.233 3.937 4.170 0.000 0.000 0.236 590 I C 2.169 178.343 176.117 0.094 0.000 1.068 590 I CA 1.580 62.930 61.300 0.084 0.000 1.333 590 I CB -0.645 37.388 38.000 0.054 0.000 1.054 590 I HN 0.294 nan 8.210 nan 0.000 0.402 591 D N 0.569 121.015 120.400 0.076 0.000 2.248 591 D HA -0.301 4.339 4.640 0.000 0.000 0.191 591 D C 1.917 178.266 176.300 0.081 0.000 1.013 591 D CA 1.901 55.939 54.000 0.064 0.000 0.883 591 D CB -0.292 40.541 40.800 0.056 0.000 0.915 591 D HN 0.316 nan 8.370 nan 0.000 0.448 592 F N 0.891 120.834 119.950 -0.012 0.000 2.113 592 F HA -0.109 4.418 4.527 0.000 0.000 0.297 592 F C 2.342 178.137 175.800 -0.008 0.000 1.103 592 F CA 1.026 59.019 58.000 -0.012 0.000 1.248 592 F CB -0.334 38.658 39.000 -0.014 0.000 0.999 592 F HN -0.093 nan 8.300 nan 0.000 0.475 593 L N -0.017 121.269 121.223 0.106 0.000 2.027 593 L HA -0.229 4.111 4.340 0.000 0.000 0.206 593 L C 2.536 179.349 176.870 -0.096 0.000 1.074 593 L CA 1.168 56.002 54.840 -0.010 0.000 0.745 593 L CB -0.900 41.223 42.059 0.107 0.000 0.898 593 L HN 0.242 nan 8.230 nan 0.000 0.433 594 L N -0.733 120.463 121.223 -0.046 0.000 2.043 594 L HA -0.280 4.060 4.340 0.000 0.000 0.212 594 L C 2.894 179.709 176.870 -0.092 0.000 1.075 594 L CA 1.269 56.080 54.840 -0.049 0.000 0.752 594 L CB -0.651 41.396 42.059 -0.021 0.000 0.891 594 L HN 0.419 nan 8.230 nan 0.000 0.432 595 Q N 0.414 120.128 119.800 -0.143 0.000 1.956 595 Q HA -0.215 4.125 4.340 0.000 0.000 0.208 595 Q C 2.004 177.888 176.000 -0.194 0.000 0.998 595 Q CA 2.276 57.974 55.803 -0.175 0.000 0.855 595 Q CB -0.375 28.217 28.738 -0.244 0.000 0.928 595 Q HN 0.564 nan 8.270 nan 0.000 0.418 596 R N -0.623 119.695 120.500 -0.302 0.000 4.609 596 R HA 0.385 4.725 4.340 0.000 0.000 0.235 596 R C 0.044 176.254 176.300 -0.151 0.000 1.836 596 R CA 0.951 56.908 56.100 -0.238 0.000 1.564 596 R CB -1.769 28.334 30.300 -0.327 0.000 1.382 596 R HN 0.410 nan 8.270 nan 0.000 0.776 597 W N 0.000 121.237 121.300 -0.106 0.000 2.388 597 W HA 0.000 4.660 4.660 0.000 0.000 0.303 597 W CA 0.000 57.308 57.345 -0.061 0.000 1.226 597 W CB 0.000 29.432 29.460 -0.047 0.000 1.126 597 W HN 0.000 nan 8.180 nan 0.000 0.535