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_N DATA FIRST_RESID 502 DATA SEQUENCE EAIVNAQPKc NPNLHYWTTQ XXGAAIGLAW IPYFGPAAEG IYTEGLMHNQ DATA SEQUENCE DGLIcGLRQL ANETTQALQL FLRATTELRT FSILNRKAID FLLQRWG 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 502 E HA 0.000 nan 4.350 nan 0.000 0.291 502 E C 0.000 176.597 176.600 -0.006 0.000 1.382 502 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 502 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 503 A N 1.673 124.490 122.820 -0.005 0.000 2.404 503 A HA 0.628 4.948 4.320 0.000 0.000 0.273 503 A C 0.700 178.280 177.584 -0.006 0.000 1.144 503 A CA 0.081 52.114 52.037 -0.006 0.000 0.806 503 A CB -1.078 17.919 19.000 -0.005 0.000 1.080 503 A HN 1.002 nan 8.150 nan 0.000 0.509 504 I N 0.761 121.326 120.570 -0.008 0.000 2.662 504 I HA 0.602 4.772 4.170 0.000 0.000 0.291 504 I C -0.554 175.559 176.117 -0.006 0.000 1.046 504 I CA -0.774 60.522 61.300 -0.007 0.000 1.361 504 I CB 1.041 39.035 38.000 -0.009 0.000 1.429 504 I HN 0.236 nan 8.210 nan 0.000 0.558 505 V N 3.349 123.261 119.914 -0.004 0.000 2.577 505 V HA 0.293 4.413 4.120 0.000 0.000 0.303 505 V C -0.006 176.086 176.094 -0.002 0.000 1.042 505 V CA -0.786 61.512 62.300 -0.003 0.000 0.872 505 V CB 1.323 33.145 31.823 -0.002 0.000 0.998 505 V HN 0.842 nan 8.190 nan 0.000 0.423 506 N N 3.003 121.702 118.700 -0.001 0.000 2.483 506 N HA 0.275 5.015 4.740 0.000 0.000 0.264 506 N C 0.320 175.831 175.510 0.001 0.000 1.197 506 N CA 0.684 53.734 53.050 -0.000 0.000 0.927 506 N CB 1.841 40.328 38.487 0.001 0.000 1.065 506 N HN 0.943 nan 8.380 nan 0.000 0.461 507 A N 3.348 126.169 122.820 0.002 0.000 2.624 507 A HA 0.120 4.440 4.320 0.000 0.000 0.287 507 A C -0.000 177.586 177.584 0.004 0.000 1.087 507 A CA -0.369 51.669 52.037 0.002 0.000 0.964 507 A CB 0.235 19.236 19.000 0.002 0.000 1.231 507 A HN 0.605 nan 8.150 nan 0.000 0.551 508 Q N 0.338 120.141 119.800 0.004 0.000 2.394 508 Q HA 0.214 4.554 4.340 0.000 0.000 0.248 508 Q C -1.566 174.438 176.000 0.007 0.000 0.992 508 Q CA -1.700 54.106 55.803 0.006 0.000 0.888 508 Q CB 0.288 29.030 28.738 0.007 0.000 1.257 508 Q HN 0.120 nan 8.270 nan 0.000 0.462 509 P HA -0.111 nan 4.420 nan 0.000 0.217 509 P C -0.306 176.999 177.300 0.009 0.000 1.148 509 P CA 1.649 64.754 63.100 0.008 0.000 0.828 509 P CB 0.411 32.115 31.700 0.008 0.000 0.783 510 K N -3.352 117.054 120.400 0.010 0.000 2.466 510 K HA 0.598 4.918 4.320 0.000 0.000 0.277 510 K C -1.646 174.962 176.600 0.014 0.000 1.039 510 K CA -0.806 55.489 56.287 0.012 0.000 0.904 510 K CB 2.180 34.688 32.500 0.014 0.000 1.506 510 K HN -0.206 nan 8.250 nan 0.000 0.441 511 c N 1.674 120.284 118.600 0.016 0.000 3.226 511 c HA 0.302 4.872 4.570 0.000 0.000 0.365 511 c C -1.496 172.608 174.090 0.024 0.000 1.027 511 c CA -0.816 55.523 56.329 0.018 0.000 1.319 511 c CB -0.558 41.960 42.510 0.014 0.000 1.718 511 c HN 0.688 nan 8.230 nan 0.000 0.554 512 N N 5.817 124.535 118.700 0.030 0.000 2.466 512 N HA 0.150 4.890 4.740 0.000 0.000 0.263 512 N C -1.269 174.266 175.510 0.043 0.000 1.178 512 N CA -0.389 52.684 53.050 0.040 0.000 0.983 512 N CB 1.384 39.900 38.487 0.048 0.000 1.331 512 N HN 0.671 nan 8.380 nan 0.000 0.500 513 P HA -0.036 nan 4.420 nan 0.000 0.242 513 P C -0.144 177.174 177.300 0.031 0.000 1.197 513 P CA 0.406 63.526 63.100 0.033 0.000 0.765 513 P CB 0.417 32.137 31.700 0.034 0.000 0.936 514 N N 0.923 119.639 118.700 0.026 0.000 2.530 514 N HA 0.168 4.908 4.740 0.000 0.000 0.277 514 N C -0.232 175.232 175.510 -0.077 0.000 1.168 514 N CA -0.238 52.780 53.050 -0.053 0.000 0.979 514 N CB 1.058 39.491 38.487 -0.090 0.000 1.141 514 N HN 0.014 nan 8.380 nan 0.000 0.459 515 L N 3.608 124.739 121.223 -0.154 0.000 2.445 515 L HA 0.204 4.544 4.340 0.000 0.000 0.252 515 L C -0.591 176.233 176.870 -0.077 0.000 1.105 515 L CA -0.541 54.271 54.840 -0.047 0.000 0.943 515 L CB -0.228 41.838 42.059 0.013 0.000 1.277 515 L HN 0.447 nan 8.230 nan 0.000 0.465 516 H N 4.215 123.290 119.070 0.008 0.000 3.017 516 H HA 0.167 4.723 4.556 0.000 0.000 0.276 516 H C -0.705 174.646 175.328 0.038 0.000 1.062 516 H CA 0.445 56.469 56.048 -0.040 0.000 1.486 516 H CB 0.003 29.753 29.762 -0.020 0.000 1.507 516 H HN 0.601 nan 8.280 nan 0.000 0.508 517 Y N 2.491 122.840 120.300 0.083 0.000 2.675 517 Y HA 0.614 5.164 4.550 0.000 0.000 0.328 517 Y C -0.797 175.173 175.900 0.117 0.000 1.092 517 Y CA -1.803 56.290 58.100 -0.011 0.000 1.190 517 Y CB 1.333 39.714 38.460 -0.132 0.000 1.350 517 Y HN 0.498 nan 8.280 nan 0.000 0.525 518 W N 0.088 121.608 121.300 0.366 0.000 3.296 518 W HA 0.633 5.293 4.660 0.000 0.000 0.314 518 W C -2.093 174.604 176.519 0.298 0.000 1.238 518 W CA -0.876 56.621 57.345 0.254 0.000 1.193 518 W CB 1.436 30.930 29.460 0.056 0.000 1.383 518 W HN 0.937 nan 8.180 nan 0.000 0.545 519 T N 0.423 115.333 114.554 0.593 0.000 2.749 519 T HA 0.347 4.697 4.350 0.000 0.000 0.310 519 T C -0.893 174.046 174.700 0.399 0.000 1.496 519 T CA -0.265 62.085 62.100 0.417 0.000 1.006 519 T CB 1.169 70.126 68.868 0.147 0.000 1.457 519 T HN 0.573 nan 8.240 nan 0.000 0.497 520 T N 2.241 116.958 114.554 0.272 0.000 2.992 520 T HA 0.704 5.054 4.350 0.000 0.000 0.299 520 T C -0.140 174.614 174.700 0.089 0.000 1.027 520 T CA -0.361 61.822 62.100 0.139 0.000 1.001 520 T CB 0.208 69.128 68.868 0.086 0.000 1.005 520 T HN 0.576 nan 8.240 nan 0.000 0.599 525 A N -0.819 122.039 122.820 0.065 0.000 2.899 525 A HA 0.119 4.439 4.320 0.000 0.000 0.257 525 A C 1.628 179.290 177.584 0.131 0.000 1.335 525 A CA 2.020 54.112 52.037 0.090 0.000 0.924 525 A CB -1.414 17.636 19.000 0.084 0.000 1.105 525 A HN 2.631 nan 8.150 nan 0.000 0.765 526 A N -0.468 122.410 122.820 0.097 0.000 2.532 526 A HA 0.585 4.905 4.320 0.000 0.000 0.273 526 A C 0.646 178.290 177.584 0.100 0.000 1.342 526 A CA 0.629 52.715 52.037 0.082 0.000 0.929 526 A CB -0.827 18.188 19.000 0.025 0.000 1.051 526 A HN 1.657 nan 8.150 nan 0.000 0.521 527 I N -6.925 113.736 120.570 0.152 0.000 3.174 527 I HA 0.835 5.005 4.170 0.000 0.000 0.313 527 I C 0.934 177.148 176.117 0.162 0.000 1.155 527 I CA -0.640 60.740 61.300 0.134 0.000 0.977 527 I CB 1.228 39.270 38.000 0.071 0.000 1.248 527 I HN 0.408 nan 8.210 nan 0.000 0.453 528 G N 2.347 111.213 108.800 0.110 0.000 2.634 528 G HA2 -0.286 3.674 3.960 0.000 0.000 0.318 528 G HA3 -0.286 3.674 3.960 0.000 0.000 0.318 528 G C 0.296 175.198 174.900 0.003 0.000 1.207 528 G CA 0.905 46.025 45.100 0.033 0.000 0.987 528 G HN 0.798 nan 8.290 nan 0.000 0.547 529 L N 0.900 122.019 121.223 -0.173 0.000 3.259 529 L HA 0.531 4.871 4.340 0.000 0.000 0.292 529 L C 2.674 179.315 176.870 -0.382 0.000 1.219 529 L CA 0.759 55.310 54.840 -0.481 0.000 1.035 529 L CB 0.211 41.812 42.059 -0.763 0.000 1.424 529 L HN 0.729 nan 8.230 nan 0.000 0.603 530 A N 2.122 124.882 122.820 -0.099 0.000 1.915 530 A HA -0.238 4.082 4.320 0.000 0.000 0.220 530 A C 2.025 179.617 177.584 0.014 0.000 1.198 530 A CA 2.490 54.534 52.037 0.012 0.000 0.647 530 A CB -0.877 18.180 19.000 0.095 0.000 0.825 530 A HN 0.757 nan 8.150 nan 0.000 0.456 531 W N 0.064 121.393 121.300 0.048 0.000 2.402 531 W HA 0.098 4.758 4.660 0.000 0.000 0.286 531 W C 0.345 176.912 176.519 0.079 0.000 1.221 531 W CA 0.065 57.438 57.345 0.047 0.000 1.257 531 W CB -1.149 28.328 29.460 0.028 0.000 1.120 531 W HN 0.189 nan 8.180 nan 0.000 0.551 532 I N 4.420 124.561 120.570 -0.716 0.000 2.680 532 I HA -0.061 4.109 4.170 0.000 0.000 0.286 532 I C -1.053 175.033 176.117 -0.053 0.000 1.144 532 I CA -1.240 59.778 61.300 -0.470 0.000 1.370 532 I CB -0.146 37.531 38.000 -0.538 0.000 1.420 532 I HN -0.351 nan 8.210 nan 0.000 0.540 533 P HA -0.290 nan 4.420 nan 0.000 0.219 533 P C 1.587 178.890 177.300 0.005 0.000 1.158 533 P CA 1.689 64.809 63.100 0.034 0.000 0.895 533 P CB -0.026 31.704 31.700 0.050 0.000 0.792 534 Y N -0.539 119.687 120.300 -0.122 0.000 2.069 534 Y HA -0.176 4.374 4.550 0.000 0.000 0.278 534 Y C 0.807 176.480 175.900 -0.379 0.000 1.175 534 Y CA 1.273 59.210 58.100 -0.272 0.000 1.134 534 Y CB -0.962 37.273 38.460 -0.374 0.000 0.965 534 Y HN -0.224 nan 8.280 nan 0.000 0.498 535 F N 0.326 120.237 119.950 -0.066 0.000 2.412 535 F HA 0.476 5.003 4.527 0.000 0.000 0.348 535 F C 0.846 176.561 175.800 -0.142 0.000 1.102 535 F CA 0.142 58.057 58.000 -0.141 0.000 1.196 535 F CB 0.958 39.890 39.000 -0.113 0.000 1.144 535 F HN 0.021 nan 8.300 nan 0.000 0.541 536 G N 3.027 111.831 108.800 0.006 0.000 2.591 536 G HA2 0.712 4.672 3.960 0.000 0.000 0.306 536 G HA3 0.712 4.672 3.960 0.000 0.000 0.306 536 G C -2.970 171.919 174.900 -0.019 0.000 1.334 536 G CA -1.423 43.653 45.100 -0.039 0.000 0.981 536 G HN 0.361 nan 8.290 nan 0.000 0.491 537 P HA 0.662 nan 4.420 nan 0.000 0.281 537 P C 0.037 177.311 177.300 -0.043 0.000 1.264 537 P CA -0.381 62.704 63.100 -0.025 0.000 0.824 537 P CB 1.605 33.291 31.700 -0.024 0.000 1.092 538 A N 0.737 123.532 122.820 -0.042 0.000 2.274 538 A HA 0.579 4.899 4.320 0.000 0.000 0.297 538 A C 1.534 179.089 177.584 -0.048 0.000 1.191 538 A CA 0.123 52.133 52.037 -0.045 0.000 0.889 538 A CB -0.419 18.560 19.000 -0.034 0.000 1.294 538 A HN 0.514 nan 8.150 nan 0.000 0.506 539 A N -0.502 122.298 122.820 -0.034 0.000 2.032 539 A HA -0.102 4.218 4.320 0.000 0.000 0.221 539 A C 1.225 178.801 177.584 -0.014 0.000 1.165 539 A CA 2.008 54.029 52.037 -0.026 0.000 0.645 539 A CB -0.400 18.602 19.000 0.003 0.000 0.807 539 A HN 0.785 nan 8.150 nan 0.000 0.453 540 E N -0.834 119.384 120.200 0.030 0.000 2.736 540 E HA 0.304 4.654 4.350 0.000 0.000 0.208 540 E C 0.633 177.298 176.600 0.107 0.000 0.996 540 E CA 0.510 57.001 56.400 0.152 0.000 1.104 540 E CB -0.343 29.427 29.700 0.116 0.000 1.111 540 E HN 0.326 nan 8.360 nan 0.000 0.455 541 G N 1.274 110.069 108.800 -0.009 0.000 3.342 541 G HA2 0.141 4.101 3.960 0.000 0.000 0.252 541 G HA3 0.141 4.101 3.960 0.000 0.000 0.252 541 G C 1.155 176.016 174.900 -0.065 0.000 1.011 541 G CA -0.171 44.927 45.100 -0.003 0.000 0.869 541 G HN 0.322 nan 8.290 nan 0.000 0.514 542 I N -2.635 117.786 120.570 -0.248 0.000 3.684 542 I HA 0.407 4.577 4.170 0.000 0.000 0.304 542 I C -0.106 175.845 176.117 -0.278 0.000 1.278 542 I CA -0.501 60.628 61.300 -0.285 0.000 1.272 542 I CB -0.270 37.508 38.000 -0.370 0.000 1.029 542 I HN -0.089 nan 8.210 nan 0.000 0.458 543 Y N 0.897 121.243 120.300 0.077 0.000 2.376 543 Y HA 0.574 5.124 4.550 0.000 0.000 0.325 543 Y C 0.615 176.590 175.900 0.125 0.000 1.199 543 Y CA -0.707 57.474 58.100 0.135 0.000 1.206 543 Y CB 1.579 40.100 38.460 0.101 0.000 1.229 543 Y HN -0.115 nan 8.280 nan 0.000 0.480 544 T N 1.684 116.447 114.554 0.348 0.000 2.886 544 T HA 0.412 4.762 4.350 0.000 0.000 0.292 544 T C -0.666 174.166 174.700 0.220 0.000 1.012 544 T CA -0.704 61.532 62.100 0.226 0.000 0.982 544 T CB 0.865 69.840 68.868 0.178 0.000 1.018 544 T HN 0.640 nan 8.240 nan 0.000 0.451 545 E N 1.113 121.371 120.200 0.096 0.000 2.385 545 E HA 0.756 5.106 4.350 0.000 0.000 0.254 545 E C 0.317 176.744 176.600 -0.287 0.000 1.228 545 E CA 0.231 56.605 56.400 -0.044 0.000 0.956 545 E CB 0.938 30.617 29.700 -0.035 0.000 1.116 545 E HN 0.981 nan 8.360 nan 0.000 0.507 546 G N -0.441 107.949 108.800 -0.683 0.000 2.404 546 G HA2 0.397 4.357 3.960 0.000 0.000 0.298 546 G HA3 0.397 4.357 3.960 0.000 0.000 0.298 546 G C -2.210 172.136 174.900 -0.924 0.000 1.577 546 G CA -0.879 43.648 45.100 -0.955 0.000 0.847 546 G HN 0.336 nan 8.290 nan 0.000 0.598 547 L N 1.894 122.857 121.223 -0.434 0.000 2.388 547 L HA 0.712 5.052 4.340 0.000 0.000 0.267 547 L C -0.007 176.698 176.870 -0.274 0.000 0.995 547 L CA -0.654 53.953 54.840 -0.388 0.000 0.864 547 L CB 1.206 42.995 42.059 -0.449 0.000 1.216 547 L HN 0.597 nan 8.230 nan 0.000 0.430 548 M N 3.728 123.286 119.600 -0.070 0.000 2.180 548 M HA 0.293 4.773 4.480 0.000 0.000 0.358 548 M C -0.472 175.718 176.300 -0.183 0.000 1.233 548 M CA -0.125 55.141 55.300 -0.056 0.000 1.114 548 M CB 0.759 33.384 32.600 0.041 0.000 1.594 548 M HN 0.630 nan 8.290 nan 0.000 0.467 549 H N 0.803 119.864 119.070 -0.015 0.000 2.495 549 H HA 0.130 4.686 4.556 0.000 0.000 0.350 549 H C 0.246 175.561 175.328 -0.020 0.000 1.202 549 H CA -0.428 55.602 56.048 -0.031 0.000 1.322 549 H CB 0.720 30.468 29.762 -0.025 0.000 1.544 549 H HN 0.504 nan 8.280 nan 0.000 0.565 550 N N 1.771 120.551 118.700 0.133 0.000 3.210 550 N HA -0.079 4.661 4.740 0.000 0.000 0.314 550 N C -0.720 174.817 175.510 0.046 0.000 1.291 550 N CA 0.001 53.087 53.050 0.061 0.000 1.202 550 N CB -0.223 38.291 38.487 0.044 0.000 1.475 550 N HN 0.472 nan 8.380 nan 0.000 0.554 551 Q N 1.384 121.215 119.800 0.051 0.000 2.289 551 Q HA 0.047 4.387 4.340 0.000 0.000 0.273 551 Q C -0.181 175.827 176.000 0.013 0.000 1.029 551 Q CA 0.023 55.843 55.803 0.029 0.000 0.896 551 Q CB 0.422 29.179 28.738 0.033 0.000 1.182 551 Q HN 0.486 nan 8.270 nan 0.000 0.385 552 D N 2.135 122.538 120.400 0.006 0.000 3.215 552 D HA -0.283 4.357 4.640 0.000 0.000 0.194 552 D C 0.648 176.949 176.300 0.003 0.000 1.369 552 D CA 1.857 55.858 54.000 0.002 0.000 1.068 552 D CB -0.884 39.916 40.800 -0.001 0.000 0.604 552 D HN 0.765 nan 8.370 nan 0.000 0.683 553 G N -0.996 107.804 108.800 -0.000 0.000 3.141 553 G HA2 0.168 4.128 3.960 0.000 0.000 0.218 553 G HA3 0.168 4.128 3.960 0.000 0.000 0.218 553 G C 1.170 176.069 174.900 -0.002 0.000 1.170 553 G CA 0.371 45.470 45.100 -0.001 0.000 0.769 553 G HN 0.322 nan 8.290 nan 0.000 0.546 554 L N 0.472 121.694 121.223 -0.002 0.000 2.021 554 L HA -0.080 4.260 4.340 0.000 0.000 0.215 554 L C 2.411 179.274 176.870 -0.011 0.000 1.074 554 L CA 1.829 56.664 54.840 -0.008 0.000 0.760 554 L CB -0.238 41.817 42.059 -0.006 0.000 0.889 554 L HN 0.286 nan 8.230 nan 0.000 0.433 555 I N -2.549 118.019 120.570 -0.003 0.000 2.731 555 I HA -0.200 3.970 4.170 0.000 0.000 0.260 555 I C 2.256 178.371 176.117 -0.003 0.000 1.138 555 I CA 0.473 61.770 61.300 -0.006 0.000 1.461 555 I CB -0.127 37.874 38.000 0.002 0.000 1.128 555 I HN 0.245 nan 8.210 nan 0.000 0.438 556 c N 1.280 119.882 118.600 0.002 0.000 2.430 556 c HA -0.051 4.519 4.570 0.000 0.000 0.288 556 c C 2.680 176.768 174.090 -0.003 0.000 1.448 556 c CA 0.992 57.322 56.329 0.002 0.000 1.784 556 c CB -1.754 40.758 42.510 0.005 0.000 1.776 556 c HN 0.656 nan 8.230 nan 0.000 0.547 557 G N 0.283 109.078 108.800 -0.007 0.000 2.499 557 G HA2 -0.052 3.908 3.960 0.000 0.000 0.213 557 G HA3 -0.052 3.908 3.960 0.000 0.000 0.213 557 G C 1.444 176.334 174.900 -0.017 0.000 1.230 557 G CA 0.414 45.507 45.100 -0.012 0.000 0.813 557 G HN 0.443 nan 8.290 nan 0.000 0.542 558 L N 0.186 121.396 121.223 -0.023 0.000 2.010 558 L HA -0.256 4.084 4.340 0.000 0.000 0.219 558 L C 2.938 179.793 176.870 -0.025 0.000 1.077 558 L CA 2.022 56.843 54.840 -0.031 0.000 0.773 558 L CB -0.518 41.516 42.059 -0.042 0.000 0.892 558 L HN 0.213 nan 8.230 nan 0.000 0.436 559 R N 0.027 120.517 120.500 -0.017 0.000 2.112 559 R HA -0.299 4.041 4.340 0.000 0.000 0.242 559 R C 2.379 178.674 176.300 -0.009 0.000 1.137 559 R CA 2.390 58.484 56.100 -0.010 0.000 0.944 559 R CB -0.260 30.039 30.300 -0.002 0.000 0.857 559 R HN 0.345 nan 8.270 nan 0.000 0.435 560 Q N -0.095 119.700 119.800 -0.008 0.000 2.245 560 Q HA -0.090 4.250 4.340 0.000 0.000 0.201 560 Q C 1.866 177.860 176.000 -0.010 0.000 0.955 560 Q CA 1.126 56.925 55.803 -0.007 0.000 0.870 560 Q CB -0.173 28.562 28.738 -0.005 0.000 0.945 560 Q HN 0.403 nan 8.270 nan 0.000 0.461 561 L N 0.374 121.588 121.223 -0.015 0.000 1.989 561 L HA -0.050 4.290 4.340 0.000 0.000 0.211 561 L C 2.156 179.014 176.870 -0.020 0.000 1.071 561 L CA 2.451 57.279 54.840 -0.020 0.000 0.749 561 L CB -1.244 40.799 42.059 -0.027 0.000 0.890 561 L HN 0.232 nan 8.230 nan 0.000 0.431 562 A N -0.341 122.466 122.820 -0.021 0.000 1.908 562 A HA -0.316 4.004 4.320 0.000 0.000 0.218 562 A C 2.304 179.881 177.584 -0.011 0.000 1.181 562 A CA 2.042 54.067 52.037 -0.020 0.000 0.627 562 A CB -1.267 17.720 19.000 -0.022 0.000 0.818 562 A HN 0.765 nan 8.150 nan 0.000 0.445 563 N N -0.628 118.068 118.700 -0.007 0.000 2.061 563 N HA -0.225 4.515 4.740 0.000 0.000 0.193 563 N C 1.737 177.246 175.510 -0.003 0.000 1.030 563 N CA 1.637 54.685 53.050 -0.003 0.000 0.856 563 N CB -0.188 38.299 38.487 -0.001 0.000 1.023 563 N HN 0.646 nan 8.380 nan 0.000 0.424 564 E N -0.689 119.508 120.200 -0.006 0.000 2.208 564 E HA -0.114 4.236 4.350 0.000 0.000 0.193 564 E C 2.031 178.627 176.600 -0.006 0.000 0.988 564 E CA 1.447 57.844 56.400 -0.005 0.000 0.828 564 E CB 0.048 29.744 29.700 -0.007 0.000 0.763 564 E HN 0.616 nan 8.360 nan 0.000 0.478 565 T N -1.566 112.982 114.554 -0.010 0.000 2.812 565 T HA -0.102 4.248 4.350 0.000 0.000 0.264 565 T C 2.043 176.741 174.700 -0.004 0.000 1.042 565 T CA 1.431 63.523 62.100 -0.013 0.000 1.140 565 T CB -0.543 68.311 68.868 -0.023 0.000 0.870 565 T HN -0.083 nan 8.240 nan 0.000 0.445 566 T N 2.138 116.691 114.554 -0.001 0.000 2.567 566 T HA -0.357 3.993 4.350 0.000 0.000 0.261 566 T C 1.855 176.563 174.700 0.015 0.000 1.123 566 T CA 2.393 64.498 62.100 0.007 0.000 1.166 566 T CB -0.834 68.038 68.868 0.007 0.000 0.860 566 T HN 0.653 nan 8.240 nan 0.000 0.436 567 Q N 0.664 120.472 119.800 0.013 0.000 2.062 567 Q HA -0.247 4.093 4.340 0.000 0.000 0.209 567 Q C 2.511 178.528 176.000 0.028 0.000 0.996 567 Q CA 2.083 57.897 55.803 0.018 0.000 0.859 567 Q CB -0.433 28.314 28.738 0.014 0.000 0.920 567 Q HN 0.587 nan 8.270 nan 0.000 0.415 568 A N 0.896 123.731 122.820 0.025 0.000 1.851 568 A HA -0.226 4.094 4.320 0.000 0.000 0.216 568 A C 2.058 179.680 177.584 0.064 0.000 1.195 568 A CA 1.655 53.713 52.037 0.036 0.000 0.622 568 A CB -1.110 17.898 19.000 0.014 0.000 0.831 568 A HN 0.543 nan 8.150 nan 0.000 0.444 569 L N -0.409 120.840 121.223 0.043 0.000 1.997 569 L HA -0.272 4.068 4.340 0.000 0.000 0.216 569 L C 2.446 179.392 176.870 0.127 0.000 1.074 569 L CA 3.007 57.889 54.840 0.069 0.000 0.763 569 L CB -1.128 40.947 42.059 0.027 0.000 0.890 569 L HN 0.499 nan 8.230 nan 0.000 0.434 570 Q N -0.492 119.354 119.800 0.075 0.000 2.062 570 Q HA -0.250 4.090 4.340 0.000 0.000 0.209 570 Q C 2.208 178.247 176.000 0.065 0.000 0.996 570 Q CA 2.742 58.581 55.803 0.060 0.000 0.859 570 Q CB -0.611 28.148 28.738 0.035 0.000 0.920 570 Q HN 0.656 nan 8.270 nan 0.000 0.415 571 L N -0.894 120.372 121.223 0.072 0.000 1.989 571 L HA -0.179 4.161 4.340 0.000 0.000 0.211 571 L C 2.238 179.153 176.870 0.076 0.000 1.071 571 L CA 1.485 56.362 54.840 0.061 0.000 0.749 571 L CB -0.618 41.478 42.059 0.062 0.000 0.890 571 L HN 0.326 nan 8.230 nan 0.000 0.431 572 F N 0.597 120.542 119.950 -0.009 0.000 2.091 572 F HA -0.289 4.238 4.527 0.000 0.000 0.299 572 F C 2.238 178.030 175.800 -0.014 0.000 1.103 572 F CA 1.634 59.628 58.000 -0.010 0.000 1.228 572 F CB -0.279 38.715 39.000 -0.010 0.000 0.984 572 F HN -0.104 nan 8.300 nan 0.000 0.477 573 L N 0.250 121.478 121.223 0.008 0.000 2.042 573 L HA -0.265 4.075 4.340 0.000 0.000 0.210 573 L C 2.794 179.564 176.870 -0.165 0.000 1.076 573 L CA 1.910 56.687 54.840 -0.105 0.000 0.749 573 L CB -0.761 41.311 42.059 0.021 0.000 0.893 573 L HN 0.187 nan 8.230 nan 0.000 0.432 574 R N 0.308 120.749 120.500 -0.099 0.000 2.120 574 R HA -0.179 4.161 4.340 0.000 0.000 0.234 574 R C 2.137 178.362 176.300 -0.125 0.000 1.123 574 R CA 1.425 57.474 56.100 -0.086 0.000 0.975 574 R CB -0.134 30.139 30.300 -0.044 0.000 0.866 574 R HN 0.357 nan 8.270 nan 0.000 0.446 575 A N 0.301 123.009 122.820 -0.185 0.000 2.016 575 A HA 0.061 4.381 4.320 0.000 0.000 0.217 575 A C 0.926 178.353 177.584 -0.262 0.000 1.162 575 A CA 0.800 52.718 52.037 -0.198 0.000 0.662 575 A CB -0.163 18.724 19.000 -0.189 0.000 0.812 575 A HN 0.329 nan 8.150 nan 0.000 0.450 576 T N -0.655 113.658 114.554 -0.402 0.000 2.856 576 T HA 0.294 4.644 4.350 0.000 0.000 0.306 576 T C 1.150 175.736 174.700 -0.191 0.000 1.062 576 T CA 0.904 62.784 62.100 -0.365 0.000 1.083 576 T CB 1.343 69.943 68.868 -0.448 0.000 0.984 576 T HN 0.284 nan 8.240 nan 0.000 0.542 577 T N 0.113 114.588 114.554 -0.132 0.000 2.959 577 T HA 0.128 4.478 4.350 0.000 0.000 0.254 577 T C 0.567 175.233 174.700 -0.057 0.000 1.003 577 T CA -0.260 61.792 62.100 -0.080 0.000 0.950 577 T CB 0.020 68.853 68.868 -0.057 0.000 1.090 577 T HN 0.755 nan 8.240 nan 0.000 0.503 578 E N 0.961 121.128 120.200 -0.055 0.000 2.374 578 E HA 0.309 4.659 4.350 0.000 0.000 0.260 578 E C 0.399 176.971 176.600 -0.048 0.000 1.101 578 E CA -0.443 55.939 56.400 -0.030 0.000 0.907 578 E CB 0.847 30.545 29.700 -0.003 0.000 1.014 578 E HN 0.174 nan 8.360 nan 0.000 0.427 579 L N 0.634 121.838 121.223 -0.032 0.000 2.298 579 L HA 0.186 4.526 4.340 0.000 0.000 0.209 579 L C 1.089 177.911 176.870 -0.080 0.000 1.084 579 L CA 0.613 55.428 54.840 -0.042 0.000 0.816 579 L CB -0.253 41.798 42.059 -0.014 0.000 0.967 579 L HN 0.415 nan 8.230 nan 0.000 0.460 580 R N 0.169 120.600 120.500 -0.116 0.000 2.352 580 R HA 0.385 4.725 4.340 0.000 0.000 0.304 580 R C -0.780 175.190 176.300 -0.551 0.000 1.104 580 R CA -0.183 55.725 56.100 -0.321 0.000 0.991 580 R CB 1.078 31.225 30.300 -0.254 0.000 1.140 580 R HN -0.040 nan 8.270 nan 0.000 0.540 581 T N 3.456 117.755 114.554 -0.424 0.000 2.799 581 T HA 0.144 4.494 4.350 0.000 0.000 0.296 581 T C 0.602 174.999 174.700 -0.504 0.000 0.947 581 T CA 0.342 62.273 62.100 -0.280 0.000 1.141 581 T CB 0.294 69.156 68.868 -0.010 0.000 0.891 581 T HN 0.394 nan 8.240 nan 0.000 0.533 582 F N 0.444 120.439 119.950 0.075 0.000 2.667 582 F HA 0.119 4.646 4.527 0.000 0.000 0.288 582 F C 2.195 178.022 175.800 0.044 0.000 1.086 582 F CA -0.590 57.441 58.000 0.053 0.000 1.297 582 F CB 0.146 39.172 39.000 0.044 0.000 1.059 582 F HN 0.501 nan 8.300 nan 0.000 0.624 583 S N 1.253 117.086 115.700 0.220 0.000 2.930 583 S HA 0.202 4.672 4.470 0.000 0.000 0.257 583 S C 1.091 175.742 174.600 0.086 0.000 1.208 583 S CA -0.049 58.241 58.200 0.149 0.000 1.233 583 S CB -1.262 62.027 63.200 0.148 0.000 0.900 583 S HN 0.339 nan 8.310 nan 0.000 0.472 584 I N -0.032 120.563 120.570 0.041 0.000 2.628 584 I HA 0.023 4.193 4.170 0.000 0.000 0.255 584 I C 1.993 178.073 176.117 -0.062 0.000 1.119 584 I CA 0.611 61.872 61.300 -0.065 0.000 1.448 584 I CB -0.135 37.786 38.000 -0.132 0.000 1.133 584 I HN 0.414 nan 8.210 nan 0.000 0.438 585 L N 0.425 121.633 121.223 -0.025 0.000 2.217 585 L HA -0.098 4.242 4.340 0.000 0.000 0.211 585 L C 1.968 178.832 176.870 -0.010 0.000 1.107 585 L CA 1.208 56.031 54.840 -0.029 0.000 0.783 585 L CB -0.676 41.369 42.059 -0.023 0.000 0.919 585 L HN 0.335 nan 8.230 nan 0.000 0.442 586 N N -0.503 118.206 118.700 0.014 0.000 2.354 586 N HA -0.097 4.643 4.740 0.000 0.000 0.179 586 N C 1.921 177.448 175.510 0.028 0.000 1.021 586 N CA 0.210 53.276 53.050 0.026 0.000 0.887 586 N CB 0.201 38.714 38.487 0.043 0.000 0.974 586 N HN 0.218 nan 8.380 nan 0.000 0.437 587 R N 1.835 122.347 120.500 0.019 0.000 2.070 587 R HA -0.005 4.335 4.340 0.000 0.000 0.232 587 R C 1.953 178.259 176.300 0.011 0.000 1.138 587 R CA 1.070 57.180 56.100 0.017 0.000 0.936 587 R CB -0.450 29.846 30.300 -0.007 0.000 0.839 587 R HN 0.155 nan 8.270 nan 0.000 0.429 588 K N 0.342 120.733 120.400 -0.015 0.000 2.160 588 K HA -0.124 4.196 4.320 0.000 0.000 0.206 588 K C 1.950 178.578 176.600 0.047 0.000 1.047 588 K CA 1.393 57.679 56.287 -0.002 0.000 0.930 588 K CB -0.218 32.260 32.500 -0.038 0.000 0.720 588 K HN 0.178 nan 8.250 nan 0.000 0.450 589 A N 1.318 124.161 122.820 0.038 0.000 1.898 589 A HA -0.094 4.226 4.320 0.000 0.000 0.216 589 A C 2.217 179.876 177.584 0.124 0.000 1.181 589 A CA 0.984 53.062 52.037 0.069 0.000 0.620 589 A CB -0.410 18.610 19.000 0.035 0.000 0.819 589 A HN 0.158 nan 8.150 nan 0.000 0.442 590 I N -0.213 120.405 120.570 0.080 0.000 2.179 590 I HA -0.245 3.925 4.170 0.000 0.000 0.242 590 I C 2.031 178.190 176.117 0.070 0.000 1.088 590 I CA 1.543 62.885 61.300 0.070 0.000 1.357 590 I CB -0.543 37.485 38.000 0.048 0.000 1.051 590 I HN 0.379 nan 8.210 nan 0.000 0.409 591 D N 0.745 121.187 120.400 0.071 0.000 2.106 591 D HA -0.266 4.374 4.640 0.000 0.000 0.191 591 D C 1.995 178.343 176.300 0.079 0.000 0.997 591 D CA 1.784 55.821 54.000 0.062 0.000 0.834 591 D CB -0.312 40.523 40.800 0.057 0.000 0.956 591 D HN 0.273 nan 8.370 nan 0.000 0.448 592 F N 1.828 121.770 119.950 -0.013 0.000 2.091 592 F HA -0.199 4.328 4.527 0.000 0.000 0.299 592 F C 2.280 178.075 175.800 -0.009 0.000 1.103 592 F CA 1.260 59.252 58.000 -0.012 0.000 1.228 592 F CB -0.498 38.493 39.000 -0.015 0.000 0.984 592 F HN -0.116 nan 8.300 nan 0.000 0.477 593 L N -0.133 121.029 121.223 -0.100 0.000 2.046 593 L HA -0.232 4.108 4.340 0.000 0.000 0.208 593 L C 2.511 179.259 176.870 -0.202 0.000 1.077 593 L CA 1.200 55.910 54.840 -0.217 0.000 0.747 593 L CB -0.761 41.301 42.059 0.005 0.000 0.896 593 L HN 0.266 nan 8.230 nan 0.000 0.432 594 L N -1.012 120.145 121.223 -0.110 0.000 2.083 594 L HA -0.222 4.118 4.340 0.000 0.000 0.209 594 L C 2.811 179.608 176.870 -0.121 0.000 1.083 594 L CA 0.974 55.763 54.840 -0.085 0.000 0.752 594 L CB -0.609 41.427 42.059 -0.039 0.000 0.899 594 L HN 0.335 nan 8.230 nan 0.000 0.433 595 Q N 0.586 120.289 119.800 -0.163 0.000 2.096 595 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 595 Q C 2.077 177.960 176.000 -0.195 0.000 0.982 595 Q CA 1.918 57.625 55.803 -0.160 0.000 0.850 595 Q CB -0.262 28.381 28.738 -0.158 0.000 0.901 595 Q HN 0.579 nan 8.270 nan 0.000 0.422 596 R N -0.958 119.354 120.500 -0.313 0.000 4.031 596 R HA 0.266 4.606 4.340 0.000 0.000 0.269 596 R C 0.721 176.918 176.300 -0.172 0.000 1.668 596 R CA 0.850 56.795 56.100 -0.259 0.000 1.432 596 R CB -1.959 28.116 30.300 -0.376 0.000 1.374 596 R HN 0.496 nan 8.270 nan 0.000 0.681 597 W N -1.713 119.513 121.300 -0.125 0.000 0.946 597 W HA 0.583 5.243 4.660 0.000 0.000 0.183 597 W C 0.243 176.726 176.519 -0.059 0.000 0.724 597 W CA -0.047 57.249 57.345 -0.082 0.000 1.066 597 W CB -0.316 29.099 29.460 -0.076 0.000 0.789 597 W HN 0.966 nan 8.180 nan 0.000 0.380 598 G N 0.000 108.764 108.800 -0.059 0.000 5.446 598 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 598 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 598 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 598 G HN 0.000 nan 8.290 nan 0.000 0.925