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 1td3_1_C DATA FIRST_RESID 412 DATA SEQUENCE VRIFAGNDPA HTATGSSGIS SPTPALTPLM LDEATGKLVV WDGQKAGSAV DATA SEQUENCE GILVLPLEGT ETALTYYKSG TFATEAIHWP ESVDEHKKAN AFAGSALSHA DATA SEQUENCE ALP 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 412 V HA 0.000 nan 4.120 nan 0.000 0.244 412 V C 0.000 176.086 176.094 -0.014 0.000 1.182 412 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 412 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 413 R N 0.401 120.883 120.500 -0.029 0.000 2.756 413 R HA 0.631 4.972 4.340 0.001 0.000 0.273 413 R C -0.700 175.530 176.300 -0.116 0.000 1.030 413 R CA -0.649 55.419 56.100 -0.054 0.000 0.887 413 R CB 1.589 31.868 30.300 -0.036 0.000 1.274 413 R HN 0.539 nan 8.270 nan 0.000 0.461 414 I N -0.377 120.063 120.570 -0.216 0.000 4.676 414 I HA 0.195 4.366 4.170 0.001 0.000 0.306 414 I C -0.634 175.098 176.117 -0.641 0.000 1.178 414 I CA 0.565 61.606 61.300 -0.432 0.000 1.335 414 I CB 0.739 38.352 38.000 -0.646 0.000 1.541 414 I HN 0.402 nan 8.210 nan 0.000 0.469 415 F N 2.386 122.166 119.950 -0.283 0.000 2.344 415 F HA 0.465 4.993 4.527 0.001 0.000 0.344 415 F C 1.226 176.872 175.800 -0.258 0.000 1.140 415 F CA -0.581 57.155 58.000 -0.441 0.000 1.256 415 F CB 0.491 39.214 39.000 -0.463 0.000 1.573 415 F HN -0.032 nan 8.300 nan 0.000 0.547 416 A N 1.912 124.696 122.820 -0.060 0.000 2.190 416 A HA 0.501 4.821 4.320 0.001 0.000 0.226 416 A C 1.015 178.587 177.584 -0.021 0.000 1.402 416 A CA 0.677 52.705 52.037 -0.016 0.000 1.288 416 A CB -1.127 17.884 19.000 0.018 0.000 0.833 416 A HN 0.692 nan 8.150 nan 0.000 0.564 417 G N -0.818 107.957 108.800 -0.043 0.000 2.673 417 G HA2 0.379 4.340 3.960 0.001 0.000 0.292 417 G HA3 0.379 4.340 3.960 0.001 0.000 0.292 417 G C 0.205 175.043 174.900 -0.103 0.000 1.450 417 G CA 0.021 45.082 45.100 -0.065 0.000 0.837 417 G HN 0.204 nan 8.290 nan 0.000 0.505 418 N N -0.090 118.553 118.700 -0.096 0.000 2.409 418 N HA -0.046 4.695 4.740 0.001 0.000 0.174 418 N C 0.106 175.530 175.510 -0.144 0.000 1.037 418 N CA 0.431 53.412 53.050 -0.114 0.000 0.898 418 N CB -0.051 38.390 38.487 -0.077 0.000 1.010 418 N HN 0.655 nan 8.380 nan 0.000 0.445 419 D N 2.586 122.912 120.400 -0.124 0.000 2.472 419 D HA 0.079 4.720 4.640 0.001 0.000 0.248 419 D C -2.237 173.930 176.300 -0.221 0.000 1.174 419 D CA -1.178 52.746 54.000 -0.127 0.000 0.883 419 D CB 0.123 40.877 40.800 -0.078 0.000 1.149 419 D HN 0.096 nan 8.370 nan 0.000 0.488 420 P HA 0.086 nan 4.420 nan 0.000 0.261 420 P C -0.613 176.321 177.300 -0.609 0.000 1.165 420 P CA 0.141 62.978 63.100 -0.438 0.000 0.759 420 P CB 0.433 31.905 31.700 -0.379 0.000 0.772 421 A N 3.891 126.323 122.820 -0.645 0.000 2.276 421 A HA 0.397 4.717 4.320 0.001 0.000 0.300 421 A C -0.451 176.910 177.584 -0.371 0.000 1.235 421 A CA -0.203 51.556 52.037 -0.463 0.000 0.867 421 A CB -0.177 18.432 19.000 -0.652 0.000 1.137 421 A HN 0.645 nan 8.150 nan 0.000 0.527 422 H N 0.393 119.511 119.070 0.079 0.000 2.670 422 H HA 0.676 5.233 4.556 0.001 0.000 0.361 422 H C 0.558 175.940 175.328 0.089 0.000 1.169 422 H CA -0.069 56.011 56.048 0.053 0.000 1.198 422 H CB 1.992 31.757 29.762 0.005 0.000 1.700 422 H HN 0.729 nan 8.280 nan 0.000 0.542 423 T N -0.755 113.868 114.554 0.115 0.000 2.940 423 T HA 0.899 5.250 4.350 0.001 0.000 0.288 423 T C -0.414 174.160 174.700 -0.210 0.000 1.045 423 T CA -0.746 61.301 62.100 -0.088 0.000 1.018 423 T CB 1.934 70.711 68.868 -0.151 0.000 1.151 423 T HN 0.781 nan 8.240 nan 0.000 0.529 424 A N 0.766 123.313 122.820 -0.454 0.000 2.610 424 A HA 0.839 5.160 4.320 0.001 0.000 0.291 424 A C -0.106 177.179 177.584 -0.498 0.000 1.086 424 A CA -0.734 51.015 52.037 -0.481 0.000 0.677 424 A CB 1.088 19.736 19.000 -0.587 0.000 1.278 424 A HN 1.403 nan 8.150 nan 0.000 0.414 425 T N -1.405 113.028 114.554 -0.203 0.000 2.950 425 T HA 0.920 5.271 4.350 0.001 0.000 0.288 425 T C 0.137 174.940 174.700 0.171 0.000 1.035 425 T CA -0.292 61.805 62.100 -0.004 0.000 1.028 425 T CB 1.878 70.745 68.868 -0.002 0.000 1.109 425 T HN 2.260 nan 8.240 nan 0.000 0.514 426 G N 0.178 109.110 108.800 0.220 0.000 2.547 426 G HA2 0.502 4.462 3.960 0.001 0.000 0.291 426 G HA3 0.502 4.462 3.960 0.001 0.000 0.291 426 G C -0.708 174.254 174.900 0.103 0.000 1.471 426 G CA -0.599 44.617 45.100 0.192 0.000 0.798 426 G HN 1.148 nan 8.290 nan 0.000 0.504 427 S N -0.214 115.524 115.700 0.064 0.000 2.516 427 S HA 0.522 4.993 4.470 0.001 0.000 0.282 427 S C 0.521 175.134 174.600 0.023 0.000 1.286 427 S CA 0.181 58.404 58.200 0.037 0.000 1.066 427 S CB 1.409 64.625 63.200 0.027 0.000 0.884 427 S HN 1.238 nan 8.310 nan 0.000 0.491 428 S N 2.111 117.823 115.700 0.019 0.000 2.541 428 S HA 0.641 5.112 4.470 0.001 0.000 0.283 428 S C 0.864 175.466 174.600 0.004 0.000 1.196 428 S CA -0.263 57.942 58.200 0.008 0.000 1.062 428 S CB 0.780 63.987 63.200 0.013 0.000 1.009 428 S HN 1.044 nan 8.310 nan 0.000 0.502 429 G N 3.545 112.344 108.800 -0.002 0.000 3.596 429 G HA2 0.283 4.243 3.960 0.001 0.000 0.274 429 G HA3 0.283 4.243 3.960 0.001 0.000 0.274 429 G C 0.020 174.919 174.900 -0.002 0.000 1.007 429 G CA -0.299 44.800 45.100 -0.001 0.000 0.825 429 G HN 0.674 nan 8.290 nan 0.000 0.508 430 I N 2.324 122.893 120.570 -0.002 0.000 2.416 430 I HA 0.107 4.277 4.170 0.001 0.000 0.288 430 I C 1.569 177.685 176.117 -0.001 0.000 1.051 430 I CA -0.184 61.115 61.300 -0.002 0.000 1.375 430 I CB 1.808 39.807 38.000 -0.001 0.000 1.407 430 I HN 0.181 nan 8.210 nan 0.000 0.516 431 S N 2.714 118.412 115.700 -0.003 0.000 2.499 431 S HA 0.059 4.529 4.470 0.001 0.000 0.225 431 S C 0.830 175.427 174.600 -0.005 0.000 1.050 431 S CA -0.103 58.095 58.200 -0.004 0.000 0.928 431 S CB 0.034 63.231 63.200 -0.004 0.000 0.803 431 S HN 0.676 nan 8.310 nan 0.000 0.506 432 S N 2.047 117.743 115.700 -0.007 0.000 2.730 432 S HA 0.671 5.141 4.470 0.001 0.000 0.284 432 S C -3.202 171.392 174.600 -0.010 0.000 1.153 432 S CA -1.578 56.616 58.200 -0.009 0.000 0.995 432 S CB 0.329 63.522 63.200 -0.012 0.000 1.058 432 S HN 0.069 nan 8.310 nan 0.000 0.552 433 P HA 0.336 nan 4.420 nan 0.000 0.271 433 P C -0.763 176.525 177.300 -0.020 0.000 1.216 433 P CA 0.034 63.126 63.100 -0.014 0.000 0.771 433 P CB 0.858 32.548 31.700 -0.016 0.000 0.864 434 T N 3.374 117.919 114.554 -0.015 0.000 2.921 434 T HA 0.507 4.857 4.350 0.001 0.000 0.297 434 T C -2.891 171.804 174.700 -0.008 0.000 1.013 434 T CA -2.624 59.466 62.100 -0.018 0.000 0.990 434 T CB 1.019 69.885 68.868 -0.003 0.000 1.023 434 T HN 0.131 nan 8.240 nan 0.000 0.447 435 P HA 0.424 nan 4.420 nan 0.000 0.274 435 P C -0.383 176.983 177.300 0.111 0.000 1.246 435 P CA -0.434 62.680 63.100 0.022 0.000 0.795 435 P CB 0.579 32.230 31.700 -0.083 0.000 1.006 436 A N 1.938 124.829 122.820 0.118 0.000 2.448 436 A HA 0.254 4.574 4.320 0.001 0.000 0.239 436 A C 1.048 178.694 177.584 0.103 0.000 1.080 436 A CA -0.140 51.957 52.037 0.099 0.000 0.779 436 A CB -1.013 18.036 19.000 0.083 0.000 1.026 436 A HN 0.730 nan 8.150 nan 0.000 0.499 437 L N -0.850 120.388 121.223 0.026 0.000 4.089 437 L HA -0.164 4.177 4.340 0.001 0.000 0.408 437 L C 0.169 176.929 176.870 -0.183 0.000 1.184 437 L CA 0.486 55.252 54.840 -0.124 0.000 0.947 437 L CB -2.723 39.176 42.059 -0.267 0.000 2.066 437 L HN 0.747 nan 8.230 nan 0.000 0.851 438 T N 0.629 115.158 114.554 -0.043 0.000 2.767 438 T HA 0.469 4.820 4.350 0.001 0.000 0.288 438 T C -2.166 172.486 174.700 -0.080 0.000 0.963 438 T CA -1.166 60.911 62.100 -0.038 0.000 1.019 438 T CB 1.650 70.546 68.868 0.047 0.000 0.923 438 T HN -0.101 nan 8.240 nan 0.000 0.468 439 P HA 0.254 nan 4.420 nan 0.000 0.268 439 P C -0.741 176.582 177.300 0.039 0.000 1.205 439 P CA -0.197 62.858 63.100 -0.075 0.000 0.771 439 P CB 0.524 32.097 31.700 -0.213 0.000 0.858 440 L N 2.865 124.098 121.223 0.017 0.000 2.323 440 L HA 0.709 5.050 4.340 0.001 0.000 0.265 440 L C 0.297 177.184 176.870 0.029 0.000 1.012 440 L CA -0.926 53.919 54.840 0.010 0.000 0.820 440 L CB 1.669 43.662 42.059 -0.111 0.000 1.334 440 L HN 0.411 nan 8.230 nan 0.000 0.427 441 M N 0.796 120.435 119.600 0.066 0.000 2.664 441 M HA 0.599 5.079 4.480 0.001 0.000 0.279 441 M C -1.903 174.415 176.300 0.030 0.000 1.275 441 M CA -0.821 54.539 55.300 0.101 0.000 0.829 441 M CB 2.328 35.089 32.600 0.267 0.000 1.727 441 M HN 0.323 nan 8.290 nan 0.000 0.459 442 L N 1.358 122.600 121.223 0.032 0.000 2.357 442 L HA 0.395 4.736 4.340 0.001 0.000 0.273 442 L C -0.374 176.509 176.870 0.022 0.000 1.080 442 L CA -0.482 54.364 54.840 0.011 0.000 0.803 442 L CB 1.023 43.090 42.059 0.013 0.000 1.174 442 L HN 0.694 nan 8.230 nan 0.000 0.443 443 D N 2.450 122.856 120.400 0.011 0.000 2.396 443 D HA 0.014 4.655 4.640 0.001 0.000 0.225 443 D C 0.858 177.165 176.300 0.011 0.000 1.121 443 D CA -0.160 53.846 54.000 0.010 0.000 0.853 443 D CB 1.293 42.096 40.800 0.004 0.000 1.043 443 D HN 0.463 nan 8.370 nan 0.000 0.500 444 E N 3.048 123.256 120.200 0.013 0.000 2.086 444 E HA -0.242 4.109 4.350 0.001 0.000 0.200 444 E C 1.622 178.228 176.600 0.010 0.000 1.012 444 E CA 1.303 57.711 56.400 0.013 0.000 0.812 444 E CB -0.032 29.676 29.700 0.013 0.000 0.743 444 E HN 0.679 nan 8.360 nan 0.000 0.453 445 A N 0.298 123.122 122.820 0.006 0.000 1.883 445 A HA -0.190 4.130 4.320 0.001 0.000 0.217 445 A C 2.380 179.967 177.584 0.005 0.000 1.186 445 A CA 2.973 55.013 52.037 0.005 0.000 0.624 445 A CB -0.728 18.273 19.000 0.002 0.000 0.822 445 A HN 0.449 nan 8.150 nan 0.000 0.444 446 T N -5.659 108.898 114.554 0.005 0.000 3.023 446 T HA 0.419 4.770 4.350 0.001 0.000 0.249 446 T C 1.482 176.187 174.700 0.008 0.000 1.050 446 T CA 1.128 63.232 62.100 0.006 0.000 1.088 446 T CB 0.238 69.109 68.868 0.004 0.000 0.946 446 T HN 1.787 nan 8.240 nan 0.000 0.480 447 G N 1.581 110.387 108.800 0.009 0.000 2.157 447 G HA2 -0.221 3.740 3.960 0.001 0.000 0.248 447 G HA3 -0.221 3.740 3.960 0.001 0.000 0.248 447 G C -0.049 174.856 174.900 0.008 0.000 0.979 447 G CA 0.220 45.327 45.100 0.011 0.000 0.650 447 G HN 0.683 nan 8.290 nan 0.000 0.529 448 K N -0.462 119.941 120.400 0.004 0.000 2.090 448 K HA 0.698 5.019 4.320 0.001 0.000 0.249 448 K C 0.455 177.046 176.600 -0.014 0.000 0.995 448 K CA -0.768 55.518 56.287 -0.001 0.000 0.914 448 K CB 1.213 33.714 32.500 0.001 0.000 1.057 448 K HN 0.131 nan 8.250 nan 0.000 0.462 449 L N 2.197 123.401 121.223 -0.031 0.000 2.326 449 L HA 0.358 4.698 4.340 0.001 0.000 0.278 449 L C -0.091 176.758 176.870 -0.035 0.000 1.092 449 L CA -0.514 54.289 54.840 -0.062 0.000 0.810 449 L CB 1.124 43.101 42.059 -0.137 0.000 1.153 449 L HN 0.432 nan 8.230 nan 0.000 0.439 450 V N 0.722 120.624 119.914 -0.020 0.000 3.165 450 V HA 0.538 4.658 4.120 0.001 0.000 0.309 450 V C -0.157 175.950 176.094 0.022 0.000 1.267 450 V CA -1.031 61.269 62.300 -0.001 0.000 1.067 450 V CB 1.760 33.585 31.823 0.003 0.000 1.082 450 V HN 0.297 nan 8.190 nan 0.000 0.451 451 V N 0.783 120.716 119.914 0.032 0.000 2.763 451 V HA 0.034 4.155 4.120 0.001 0.000 0.306 451 V C 0.073 176.243 176.094 0.127 0.000 1.059 451 V CA 0.344 62.685 62.300 0.068 0.000 1.138 451 V CB 0.508 32.357 31.823 0.044 0.000 0.940 451 V HN 0.984 nan 8.190 nan 0.000 0.489 452 W N 5.547 126.825 121.300 -0.036 0.000 2.308 452 W HA 0.229 4.889 4.660 0.001 0.000 0.324 452 W C 1.049 177.565 176.519 -0.006 0.000 1.387 452 W CA -0.675 56.653 57.345 -0.028 0.000 1.250 452 W CB 0.447 29.883 29.460 -0.040 0.000 1.257 452 W HN 0.841 nan 8.180 nan 0.000 0.554 453 D N 2.612 122.766 120.400 -0.410 0.000 2.355 453 D HA 0.095 4.735 4.640 0.001 0.000 0.218 453 D C 1.755 177.592 176.300 -0.771 0.000 1.004 453 D CA 0.692 54.428 54.000 -0.440 0.000 0.880 453 D CB -0.206 40.430 40.800 -0.273 0.000 0.911 453 D HN 0.719 nan 8.370 nan 0.000 0.528 454 G N 0.013 107.766 108.800 -1.745 0.000 2.179 454 G HA2 -0.359 3.601 3.960 0.001 0.000 0.260 454 G HA3 -0.359 3.601 3.960 0.001 0.000 0.260 454 G C 1.192 175.587 174.900 -0.841 0.000 0.977 454 G CA 0.463 44.458 45.100 -1.842 0.000 0.641 454 G HN 0.276 nan 8.290 nan 0.000 0.533 455 Q N -0.131 119.323 119.800 -0.576 0.000 2.230 455 Q HA 0.131 4.471 4.340 0.001 0.000 0.202 455 Q C 1.150 177.085 176.000 -0.108 0.000 0.963 455 Q CA 1.235 56.885 55.803 -0.255 0.000 0.866 455 Q CB 0.174 28.803 28.738 -0.181 0.000 0.931 455 Q HN 0.662 nan 8.270 nan 0.000 0.452 456 K N -0.321 120.065 120.400 -0.022 0.000 2.482 456 K HA 0.587 4.908 4.320 0.001 0.000 0.251 456 K C -1.251 175.551 176.600 0.337 0.000 0.936 456 K CA -0.471 55.898 56.287 0.136 0.000 0.791 456 K CB 2.372 34.943 32.500 0.119 0.000 1.213 456 K HN -0.044 nan 8.250 nan 0.000 0.428 457 A N 0.887 123.852 122.820 0.243 0.000 2.440 457 A HA 0.517 4.837 4.320 0.001 0.000 0.251 457 A C 1.095 178.766 177.584 0.144 0.000 1.089 457 A CA 0.961 53.132 52.037 0.223 0.000 0.779 457 A CB -0.226 18.859 19.000 0.141 0.000 1.022 457 A HN 0.976 nan 8.150 nan 0.000 0.492 458 G N 0.808 109.644 108.800 0.061 0.000 2.176 458 G HA2 -0.277 3.683 3.960 0.001 0.000 0.253 458 G HA3 -0.277 3.683 3.960 0.001 0.000 0.253 458 G C 1.260 176.189 174.900 0.049 0.000 0.979 458 G CA 1.155 46.278 45.100 0.038 0.000 0.641 458 G HN 1.623 nan 8.290 nan 0.000 0.530 459 S N -0.189 115.580 115.700 0.114 0.000 2.439 459 S HA 0.532 5.003 4.470 0.001 0.000 0.224 459 S C 1.695 176.316 174.600 0.035 0.000 1.029 459 S CA 1.459 59.766 58.200 0.179 0.000 0.946 459 S CB -0.203 63.244 63.200 0.411 0.000 0.797 459 S HN 1.780 nan 8.310 nan 0.000 0.504 460 A N 1.819 124.397 122.820 -0.403 0.000 2.476 460 A HA 0.405 4.725 4.320 0.001 0.000 0.275 460 A C 0.880 178.401 177.584 -0.105 0.000 1.133 460 A CA 0.052 51.747 52.037 -0.570 0.000 0.797 460 A CB 0.053 18.163 19.000 -1.482 0.000 1.081 460 A HN 0.930 nan 8.150 nan 0.000 0.510 461 V N 0.952 120.869 119.914 0.006 0.000 3.483 461 V HA 0.634 4.755 4.120 0.001 0.000 0.301 461 V C 0.621 176.781 176.094 0.111 0.000 1.389 461 V CA 0.453 62.802 62.300 0.081 0.000 1.101 461 V CB -0.758 31.082 31.823 0.028 0.000 0.971 461 V HN 1.439 nan 8.190 nan 0.000 0.434 462 G N -0.156 108.709 108.800 0.109 0.000 2.466 462 G HA2 0.606 4.567 3.960 0.001 0.000 0.291 462 G HA3 0.606 4.567 3.960 0.001 0.000 0.291 462 G C -1.819 173.131 174.900 0.084 0.000 1.460 462 G CA -0.774 44.410 45.100 0.141 0.000 0.791 462 G HN 0.172 nan 8.290 nan 0.000 0.505 463 I N 0.690 121.310 120.570 0.084 0.000 2.466 463 I HA 0.311 4.481 4.170 0.001 0.000 0.289 463 I C -0.270 175.916 176.117 0.116 0.000 1.026 463 I CA -0.882 60.409 61.300 -0.015 0.000 1.078 463 I CB 2.007 39.802 38.000 -0.342 0.000 1.249 463 I HN 0.449 nan 8.210 nan 0.000 0.429 464 L N 7.410 128.665 121.223 0.053 0.000 2.559 464 L HA 0.040 4.380 4.340 0.001 0.000 0.274 464 L C 0.715 177.602 176.870 0.028 0.000 1.205 464 L CA 0.784 55.653 54.840 0.049 0.000 0.907 464 L CB 1.063 43.141 42.059 0.033 0.000 1.153 464 L HN 0.505 nan 8.230 nan 0.000 0.490 465 V N 5.300 125.155 119.914 -0.097 0.000 2.273 465 V HA -0.044 4.076 4.120 0.001 0.000 0.242 465 V C 0.935 177.017 176.094 -0.020 0.000 1.035 465 V CA 0.993 63.174 62.300 -0.199 0.000 1.013 465 V CB -0.486 31.095 31.823 -0.403 0.000 0.652 465 V HN 0.610 nan 8.190 nan 0.000 0.452 466 L N 1.412 122.622 121.223 -0.021 0.000 2.330 466 L HA 0.464 4.805 4.340 0.001 0.000 0.271 466 L C -2.436 174.446 176.870 0.020 0.000 1.013 466 L CA -1.991 52.855 54.840 0.010 0.000 0.816 466 L CB 1.521 43.581 42.059 0.001 0.000 1.287 466 L HN 0.076 nan 8.230 nan 0.000 0.435 467 P HA 0.187 nan 4.420 nan 0.000 0.272 467 P C -1.179 176.130 177.300 0.015 0.000 1.223 467 P CA -0.115 63.000 63.100 0.024 0.000 0.784 467 P CB 1.089 32.803 31.700 0.024 0.000 0.923 468 L N 1.884 123.113 121.223 0.011 0.000 2.342 468 L HA 0.292 4.633 4.340 0.001 0.000 0.271 468 L C 1.692 178.564 176.870 0.003 0.000 1.008 468 L CA -0.753 54.091 54.840 0.007 0.000 0.818 468 L CB 1.664 43.728 42.059 0.008 0.000 1.296 468 L HN 0.269 nan 8.230 nan 0.000 0.427 469 E N 1.652 121.854 120.200 0.002 0.000 2.076 469 E HA 0.024 4.375 4.350 0.001 0.000 0.190 469 E C 1.318 177.917 176.600 -0.002 0.000 0.979 469 E CA 1.138 57.538 56.400 -0.000 0.000 0.807 469 E CB 0.250 29.951 29.700 0.001 0.000 0.761 469 E HN 0.969 nan 8.360 nan 0.000 0.454 470 G N 0.386 109.186 108.800 -0.000 0.000 2.183 470 G HA2 -0.207 3.754 3.960 0.001 0.000 0.168 470 G HA3 -0.207 3.754 3.960 0.001 0.000 0.168 470 G C 0.913 175.813 174.900 0.000 0.000 1.008 470 G CA 0.738 45.837 45.100 -0.001 0.000 0.677 470 G HN 0.326 nan 8.290 nan 0.000 0.498 471 T N -1.733 112.822 114.554 0.001 0.000 3.043 471 T HA 0.455 4.806 4.350 0.001 0.000 0.272 471 T C 0.436 175.139 174.700 0.004 0.000 0.990 471 T CA 0.565 62.667 62.100 0.002 0.000 0.897 471 T CB 0.841 69.709 68.868 0.001 0.000 1.111 471 T HN 0.222 nan 8.240 nan 0.000 0.529 472 E N 2.374 122.577 120.200 0.005 0.000 2.383 472 E HA 0.331 4.682 4.350 0.001 0.000 0.264 472 E C 1.394 178.000 176.600 0.009 0.000 1.050 472 E CA 0.377 56.782 56.400 0.008 0.000 0.896 472 E CB 1.076 30.782 29.700 0.010 0.000 0.982 472 E HN 0.407 nan 8.360 nan 0.000 0.424 473 T N -1.285 113.275 114.554 0.011 0.000 3.051 473 T HA 0.402 4.752 4.350 0.001 0.000 0.255 473 T C 0.668 175.379 174.700 0.018 0.000 1.085 473 T CA 0.152 62.259 62.100 0.012 0.000 1.109 473 T CB 0.338 69.213 68.868 0.011 0.000 0.921 473 T HN 0.394 nan 8.240 nan 0.000 0.488 474 A N 1.153 123.986 122.820 0.021 0.000 2.423 474 A HA 0.835 5.155 4.320 0.001 0.000 0.304 474 A C -1.136 176.470 177.584 0.037 0.000 1.104 474 A CA -1.121 50.935 52.037 0.032 0.000 0.757 474 A CB 1.391 20.409 19.000 0.030 0.000 1.313 474 A HN 0.674 nan 8.150 nan 0.000 0.423 475 L N -2.308 118.951 121.223 0.061 0.000 2.479 475 L HA 0.927 5.268 4.340 0.001 0.000 0.255 475 L C -0.575 176.363 176.870 0.114 0.000 1.026 475 L CA -0.419 54.463 54.840 0.071 0.000 0.842 475 L CB 1.559 43.657 42.059 0.066 0.000 1.444 475 L HN 0.417 nan 8.230 nan 0.000 0.409 476 T N 1.395 115.997 114.554 0.081 0.000 2.807 476 T HA 0.769 5.119 4.350 0.001 0.000 0.279 476 T C -1.312 173.423 174.700 0.058 0.000 0.993 476 T CA -0.172 61.943 62.100 0.025 0.000 0.970 476 T CB 0.894 69.723 68.868 -0.066 0.000 0.950 476 T HN 0.738 nan 8.240 nan 0.000 0.441 477 Y N -0.032 120.194 120.300 -0.124 0.000 2.588 477 Y HA 0.717 5.267 4.550 0.001 0.000 0.343 477 Y C -1.465 174.362 175.900 -0.123 0.000 1.065 477 Y CA -2.127 55.887 58.100 -0.143 0.000 1.038 477 Y CB 0.673 39.109 38.460 -0.040 0.000 1.297 477 Y HN 0.543 nan 8.280 nan 0.000 0.467 478 Y N 2.141 122.530 120.300 0.148 0.000 2.359 478 Y HA 0.257 4.808 4.550 0.001 0.000 0.334 478 Y C 1.095 177.081 175.900 0.142 0.000 1.058 478 Y CA -0.241 57.940 58.100 0.135 0.000 1.244 478 Y CB 1.317 39.946 38.460 0.282 0.000 1.187 478 Y HN 0.730 nan 8.280 nan 0.000 0.510 479 K N 0.100 120.635 120.400 0.226 0.000 2.358 479 K HA 0.324 4.645 4.320 0.001 0.000 0.200 479 K C -0.226 176.495 176.600 0.200 0.000 1.030 479 K CA 0.116 56.527 56.287 0.207 0.000 1.097 479 K CB 0.469 33.022 32.500 0.088 0.000 0.862 479 K HN 0.509 nan 8.250 nan 0.000 0.534 480 S N -1.297 114.541 115.700 0.231 0.000 2.636 480 S HA 0.750 5.221 4.470 0.001 0.000 0.268 480 S C -0.304 174.409 174.600 0.189 0.000 1.159 480 S CA -0.362 57.943 58.200 0.175 0.000 0.815 480 S CB 1.418 64.716 63.200 0.163 0.000 1.130 480 S HN 0.643 nan 8.310 nan 0.000 0.471 481 G N -0.238 108.610 108.800 0.080 0.000 2.479 481 G HA2 0.305 4.265 3.960 0.001 0.000 0.686 481 G HA3 0.305 4.265 3.960 0.001 0.000 0.686 481 G C -0.891 174.031 174.900 0.037 0.000 1.295 481 G CA -0.358 44.718 45.100 -0.040 0.000 0.922 481 G HN 1.287 nan 8.290 nan 0.000 0.582 482 T N 1.405 115.892 114.554 -0.111 0.000 2.809 482 T HA 0.635 4.985 4.350 0.001 0.000 0.296 482 T C -0.557 174.095 174.700 -0.080 0.000 1.015 482 T CA -0.092 62.011 62.100 0.004 0.000 0.954 482 T CB 0.421 69.278 68.868 -0.020 0.000 0.950 482 T HN 0.467 nan 8.240 nan 0.000 0.450 483 F N 1.541 121.471 119.950 -0.033 0.000 2.450 483 F HA 0.685 5.213 4.527 0.001 0.000 0.328 483 F C 0.792 176.600 175.800 0.014 0.000 1.068 483 F CA -1.546 56.403 58.000 -0.085 0.000 1.007 483 F CB 0.809 39.674 39.000 -0.225 0.000 1.251 483 F HN 0.519 nan 8.300 nan 0.000 0.492 484 A N 1.112 124.014 122.820 0.138 0.000 2.347 484 A HA 0.348 4.669 4.320 0.001 0.000 0.287 484 A C 1.047 178.743 177.584 0.187 0.000 1.199 484 A CA -0.269 51.844 52.037 0.125 0.000 0.851 484 A CB -0.279 18.739 19.000 0.031 0.000 1.118 484 A HN 0.905 nan 8.150 nan 0.000 0.525 485 T N 2.345 117.084 114.554 0.309 0.000 2.649 485 T HA -0.224 4.127 4.350 0.001 0.000 0.268 485 T C 1.408 176.314 174.700 0.342 0.000 1.036 485 T CA 2.523 64.868 62.100 0.409 0.000 1.157 485 T CB -0.242 68.891 68.868 0.442 0.000 0.861 485 T HN 0.829 nan 8.240 nan 0.000 0.445 486 E N 1.077 121.400 120.200 0.206 0.000 2.401 486 E HA 0.109 4.460 4.350 0.001 0.000 0.199 486 E C 2.074 178.706 176.600 0.053 0.000 1.023 486 E CA 0.774 57.260 56.400 0.143 0.000 0.859 486 E CB -0.293 29.463 29.700 0.094 0.000 0.780 486 E HN 0.583 nan 8.360 nan 0.000 0.523 487 A N 0.236 123.050 122.820 -0.010 0.000 2.147 487 A HA 0.170 4.491 4.320 0.001 0.000 0.211 487 A C 0.828 178.226 177.584 -0.310 0.000 1.160 487 A CA -0.100 51.858 52.037 -0.132 0.000 0.781 487 A CB 0.043 18.968 19.000 -0.125 0.000 0.842 487 A HN 0.099 nan 8.150 nan 0.000 0.475 488 I N 0.969 121.338 120.570 -0.335 0.000 2.472 488 I HA 0.161 4.331 4.170 0.001 0.000 0.290 488 I C -0.231 175.464 176.117 -0.703 0.000 1.016 488 I CA -0.678 60.230 61.300 -0.652 0.000 1.348 488 I CB 0.681 38.112 38.000 -0.948 0.000 1.417 488 I HN 0.186 nan 8.210 nan 0.000 0.521 489 H N 5.325 124.144 119.070 -0.418 0.000 3.008 489 H HA 0.110 4.667 4.556 0.001 0.000 0.268 489 H C -0.823 174.359 175.328 -0.244 0.000 1.323 489 H CA -0.527 55.383 56.048 -0.229 0.000 1.401 489 H CB -0.300 29.392 29.762 -0.118 0.000 1.556 489 H HN 0.444 nan 8.280 nan 0.000 0.502 490 W N 4.449 125.834 121.300 0.142 0.000 2.202 490 W HA 0.220 4.881 4.660 0.002 0.000 0.332 490 W C -1.448 175.136 176.519 0.109 0.000 1.263 490 W CA -1.682 55.745 57.345 0.136 0.000 1.223 490 W CB 0.115 29.638 29.460 0.105 0.000 1.128 490 W HN 0.418 nan 8.180 nan 0.000 0.573 491 P HA 0.032 nan 4.420 nan 0.000 0.271 491 P C -0.658 176.715 177.300 0.121 0.000 1.216 491 P CA -0.034 63.160 63.100 0.156 0.000 0.776 491 P CB 0.737 32.467 31.700 0.050 0.000 0.881 492 E N 1.036 121.276 120.200 0.067 0.000 2.452 492 E HA -0.006 4.345 4.350 0.001 0.000 0.261 492 E C 0.676 177.281 176.600 0.008 0.000 0.987 492 E CA 0.435 56.861 56.400 0.043 0.000 0.926 492 E CB -0.012 29.701 29.700 0.022 0.000 0.934 492 E HN 0.568 nan 8.360 nan 0.000 0.452 493 S N 1.392 117.095 115.700 0.005 0.000 3.127 493 S HA -0.192 4.279 4.470 0.001 0.000 0.281 493 S C 0.269 174.838 174.600 -0.051 0.000 1.293 493 S CA 0.554 58.738 58.200 -0.026 0.000 1.156 493 S CB -1.203 61.977 63.200 -0.033 0.000 1.389 493 S HN 0.468 nan 8.310 nan 0.000 0.672 494 V N 2.085 121.973 119.914 -0.044 0.000 2.953 494 V HA 0.184 4.304 4.120 0.001 0.000 0.304 494 V C 0.629 176.665 176.094 -0.097 0.000 1.138 494 V CA 0.923 63.173 62.300 -0.083 0.000 1.266 494 V CB 0.638 32.444 31.823 -0.028 0.000 0.923 494 V HN 0.621 nan 8.190 nan 0.000 0.505 495 D N 4.594 124.927 120.400 -0.111 0.000 2.425 495 D HA 0.059 4.700 4.640 0.001 0.000 0.247 495 D C 1.030 177.249 176.300 -0.135 0.000 1.147 495 D CA 0.115 54.035 54.000 -0.134 0.000 0.879 495 D CB 1.009 41.737 40.800 -0.120 0.000 1.179 495 D HN 0.629 nan 8.370 nan 0.000 0.456 496 E N 2.486 122.564 120.200 -0.203 0.000 2.118 496 E HA -0.211 4.140 4.350 0.001 0.000 0.195 496 E C 1.584 178.172 176.600 -0.020 0.000 0.992 496 E CA 1.297 57.607 56.400 -0.150 0.000 0.804 496 E CB -0.290 29.325 29.700 -0.143 0.000 0.741 496 E HN 0.725 nan 8.360 nan 0.000 0.458 497 H N 0.265 119.319 119.070 -0.027 0.000 2.395 497 H HA 0.061 4.618 4.556 0.001 0.000 0.299 497 H C 2.020 177.356 175.328 0.014 0.000 1.070 497 H CA 0.812 56.854 56.048 -0.011 0.000 1.356 497 H CB 0.187 29.947 29.762 -0.004 0.000 1.401 497 H HN 0.015 nan 8.280 nan 0.000 0.524 498 K N 0.897 121.384 120.400 0.146 0.000 2.288 498 K HA -0.093 4.228 4.320 0.001 0.000 0.201 498 K C 2.059 178.811 176.600 0.253 0.000 1.048 498 K CA 0.597 57.000 56.287 0.194 0.000 0.956 498 K CB 0.174 32.779 32.500 0.175 0.000 0.746 498 K HN 0.204 nan 8.250 nan 0.000 0.461 499 K N 1.332 121.793 120.400 0.103 0.000 2.007 499 K HA -0.074 4.247 4.320 0.001 0.000 0.206 499 K C 2.190 178.722 176.600 -0.113 0.000 1.047 499 K CA 1.156 57.360 56.287 -0.137 0.000 0.937 499 K CB -0.116 32.128 32.500 -0.426 0.000 0.718 499 K HN 0.059 nan 8.250 nan 0.000 0.438 500 A N 1.522 124.337 122.820 -0.008 0.000 1.940 500 A HA -0.134 4.187 4.320 0.001 0.000 0.219 500 A C 1.293 178.888 177.584 0.019 0.000 1.176 500 A CA 1.696 53.748 52.037 0.024 0.000 0.631 500 A CB -0.377 18.617 19.000 -0.009 0.000 0.814 500 A HN 0.435 nan 8.150 nan 0.000 0.446 501 N N -0.389 118.335 118.700 0.040 0.000 2.279 501 N HA 0.333 5.074 4.740 0.001 0.000 0.226 501 N C 1.243 176.742 175.510 -0.018 0.000 1.126 501 N CA 0.682 53.751 53.050 0.032 0.000 0.846 501 N CB 0.183 38.696 38.487 0.042 0.000 1.050 501 N HN 0.424 nan 8.380 nan 0.000 0.502 502 A N 0.330 123.061 122.820 -0.148 0.000 1.917 502 A HA -0.134 4.186 4.320 0.001 0.000 0.219 502 A C 1.230 178.407 177.584 -0.679 0.000 1.182 502 A CA 1.326 52.976 52.037 -0.645 0.000 0.633 502 A CB -0.621 17.601 19.000 -1.296 0.000 0.819 502 A HN 0.278 nan 8.150 nan 0.000 0.448 503 F N -0.212 119.701 119.950 -0.061 0.000 2.695 503 F HA 0.484 5.011 4.527 0.001 0.000 0.303 503 F C 1.337 177.140 175.800 0.005 0.000 1.091 503 F CA -0.312 57.662 58.000 -0.044 0.000 1.300 503 F CB -0.246 38.759 39.000 0.008 0.000 1.071 503 F HN 0.168 nan 8.300 nan 0.000 0.578 504 A N 0.938 123.840 122.820 0.136 0.000 2.573 504 A HA 0.369 4.690 4.320 0.001 0.000 0.250 504 A C 1.476 179.115 177.584 0.091 0.000 1.049 504 A CA 1.148 53.247 52.037 0.102 0.000 0.767 504 A CB -0.851 18.188 19.000 0.064 0.000 0.965 504 A HN 0.922 nan 8.150 nan 0.000 0.514 505 G N 1.374 110.228 108.800 0.091 0.000 2.391 505 G HA2 -0.129 3.832 3.960 0.001 0.000 0.204 505 G HA3 -0.129 3.832 3.960 0.001 0.000 0.204 505 G C 0.778 175.733 174.900 0.091 0.000 1.012 505 G CA 0.660 45.807 45.100 0.079 0.000 0.651 505 G HN 2.050 nan 8.290 nan 0.000 0.494 506 S N 0.121 115.893 115.700 0.120 0.000 2.647 506 S HA 0.787 5.258 4.470 0.001 0.000 0.284 506 S C 1.483 176.152 174.600 0.116 0.000 1.134 506 S CA 0.582 58.858 58.200 0.127 0.000 1.027 506 S CB 1.571 64.870 63.200 0.166 0.000 1.180 506 S HN 1.630 nan 8.310 nan 0.000 0.521 507 A N -0.572 122.316 122.820 0.114 0.000 2.275 507 A HA 0.453 4.774 4.320 0.001 0.000 0.212 507 A C 0.590 178.228 177.584 0.091 0.000 1.201 507 A CA -0.293 51.803 52.037 0.099 0.000 0.843 507 A CB -0.738 18.327 19.000 0.108 0.000 0.873 507 A HN 0.638 nan 8.150 nan 0.000 0.492 508 L N 0.402 121.672 121.223 0.077 0.000 2.416 508 L HA 0.584 4.925 4.340 0.001 0.000 0.262 508 L C 0.521 177.407 176.870 0.027 0.000 1.093 508 L CA -0.124 54.701 54.840 -0.024 0.000 0.801 508 L CB 1.581 43.434 42.059 -0.343 0.000 1.191 508 L HN 0.369 nan 8.230 nan 0.000 0.459 509 S N -0.974 114.730 115.700 0.006 0.000 2.627 509 S HA 0.638 5.109 4.470 0.001 0.000 0.268 509 S C -1.337 173.401 174.600 0.231 0.000 1.130 509 S CA -1.044 57.244 58.200 0.147 0.000 0.819 509 S CB 1.787 65.043 63.200 0.093 0.000 1.100 509 S HN 0.879 nan 8.310 nan 0.000 0.465 510 H N -0.922 118.270 119.070 0.204 0.000 3.017 510 H HA 0.961 5.517 4.556 0.001 0.000 0.346 510 H C -0.725 174.705 175.328 0.171 0.000 1.286 510 H CA -0.641 55.540 56.048 0.222 0.000 1.120 510 H CB 1.120 31.098 29.762 0.359 0.000 1.860 510 H HN 1.419 nan 8.280 nan 0.000 0.542 511 A N 0.768 123.731 122.820 0.237 0.000 2.511 511 A HA 0.766 5.086 4.320 0.001 0.000 0.293 511 A C -0.974 176.703 177.584 0.156 0.000 1.098 511 A CA -0.726 51.387 52.037 0.127 0.000 0.643 511 A CB 0.344 19.372 19.000 0.048 0.000 1.302 511 A HN 1.422 nan 8.150 nan 0.000 0.446 512 A N -0.105 122.776 122.820 0.102 0.000 2.531 512 A HA 0.438 4.759 4.320 0.001 0.000 0.236 512 A C 1.343 178.966 177.584 0.066 0.000 1.062 512 A CA 0.481 52.569 52.037 0.086 0.000 0.760 512 A CB -0.342 18.692 19.000 0.057 0.000 0.995 512 A HN 2.026 nan 8.150 nan 0.000 0.501 513 L N 2.401 123.659 121.223 0.058 0.000 2.107 513 L HA -0.158 4.183 4.340 0.001 0.000 0.242 513 L C -1.128 175.756 176.870 0.023 0.000 1.115 513 L CA 3.462 58.322 54.840 0.035 0.000 0.842 513 L CB -1.029 41.046 42.059 0.026 0.000 0.941 513 L HN 0.755 nan 8.230 nan 0.000 0.448 514 P HA 0.000 nan 4.420 nan 0.000 0.216 514 P CA 0.000 63.112 63.100 0.020 0.000 0.800 514 P CB 0.000 31.712 31.700 0.020 0.000 0.726