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 1es7_1_C DATA FIRST_RESID 511 DATA SEQUENCE KSScKRHPLY VDFSDVGWND WIVAPPGYHA FYcHGEcPFP LADHLNSTNH DATA SEQUENCE AIVQTLVNSV NSKIPKACcV PTELSAISML YLDENEKVVL KNYQDMVVEG DATA SEQUENCE cGcR 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 511 K HA 0.000 nan 4.320 nan 0.000 0.191 511 K C 0.000 176.646 176.600 0.076 0.000 0.988 511 K CA 0.000 56.335 56.287 0.081 0.000 0.838 511 K CB 0.000 32.550 32.500 0.083 0.000 1.064 512 S N 1.527 117.286 115.700 0.097 0.000 2.690 512 S HA 0.617 5.087 4.470 0.000 0.000 0.285 512 S C 0.482 175.134 174.600 0.085 0.000 1.135 512 S CA -0.404 57.848 58.200 0.085 0.000 1.020 512 S CB 1.349 64.602 63.200 0.089 0.000 1.159 512 S HN 0.323 nan 8.310 nan 0.000 0.534 513 S N -0.365 115.382 115.700 0.078 0.000 2.634 513 S HA 0.238 4.709 4.470 0.000 0.000 0.261 513 S C 0.445 175.098 174.600 0.087 0.000 1.271 513 S CA -0.577 57.665 58.200 0.069 0.000 0.985 513 S CB 0.295 63.539 63.200 0.073 0.000 0.968 513 S HN 0.884 nan 8.310 nan 0.000 0.568 514 c N 2.854 121.490 118.600 0.059 0.000 2.590 514 c HA 0.376 4.947 4.570 0.000 0.000 0.411 514 c C 0.070 174.216 174.090 0.094 0.000 1.420 514 c CA 0.149 56.518 56.329 0.067 0.000 1.643 514 c CB -2.118 40.407 42.510 0.025 0.000 2.528 514 c HN 0.858 nan 8.230 nan 0.000 0.606 515 K N 4.476 124.949 120.400 0.122 0.000 2.615 515 K HA 0.419 4.739 4.320 0.000 0.000 0.291 515 K C -1.276 175.343 176.600 0.033 0.000 1.017 515 K CA -0.958 55.355 56.287 0.044 0.000 0.882 515 K CB 0.744 33.218 32.500 -0.043 0.000 1.522 515 K HN 0.697 nan 8.250 nan 0.000 0.412 516 R N 1.060 121.520 120.500 -0.068 0.000 2.441 516 R HA 0.252 4.593 4.340 0.000 0.000 0.284 516 R C -1.043 175.122 176.300 -0.225 0.000 1.070 516 R CA -0.035 56.031 56.100 -0.057 0.000 1.047 516 R CB 0.469 30.718 30.300 -0.085 0.000 1.016 516 R HN 0.686 nan 8.270 nan 0.000 0.477 517 H N 2.817 121.766 119.070 -0.201 0.000 2.797 517 H HA 0.400 4.956 4.556 0.000 0.000 0.372 517 H C -2.262 173.036 175.328 -0.050 0.000 1.168 517 H CA -1.900 53.975 56.048 -0.288 0.000 1.163 517 H CB 1.925 31.177 29.762 -0.850 0.000 1.778 517 H HN 0.505 nan 8.280 nan 0.000 0.551 518 P HA 0.217 nan 4.420 nan 0.000 0.284 518 P C -1.204 176.117 177.300 0.035 0.000 1.253 518 P CA -0.476 62.622 63.100 -0.003 0.000 0.800 518 P CB 1.509 33.220 31.700 0.018 0.000 0.961 519 L N 4.440 125.584 121.223 -0.132 0.000 2.676 519 L HA 0.407 4.747 4.340 0.000 0.000 0.262 519 L C -1.990 174.711 176.870 -0.282 0.000 0.965 519 L CA -0.874 53.934 54.840 -0.054 0.000 0.920 519 L CB 1.183 43.326 42.059 0.140 0.000 1.260 519 L HN 0.254 nan 8.230 nan 0.000 0.422 520 Y N 4.835 124.886 120.300 -0.415 0.000 2.328 520 Y HA 0.696 5.246 4.550 0.000 0.000 0.337 520 Y C -0.770 174.828 175.900 -0.502 0.000 1.008 520 Y CA -0.514 57.211 58.100 -0.625 0.000 1.129 520 Y CB 1.523 39.570 38.460 -0.688 0.000 1.185 520 Y HN 0.385 nan 8.280 nan 0.000 0.476 521 V N 7.022 126.216 119.914 -1.201 0.000 2.318 521 V HA 0.126 4.247 4.120 0.000 0.000 0.271 521 V C -0.300 175.178 176.094 -1.027 0.000 1.030 521 V CA -0.785 61.005 62.300 -0.850 0.000 0.844 521 V CB 0.960 32.404 31.823 -0.632 0.000 1.015 521 V HN 0.740 nan 8.190 nan 0.000 0.460 522 D N 4.353 124.420 120.400 -0.556 0.000 2.313 522 D HA 0.216 4.856 4.640 0.000 0.000 0.239 522 D C 0.834 177.002 176.300 -0.220 0.000 1.142 522 D CA -0.354 53.437 54.000 -0.349 0.000 0.847 522 D CB 0.972 41.753 40.800 -0.032 0.000 1.082 522 D HN 0.487 nan 8.370 nan 0.000 0.480 523 F N 1.798 121.702 119.950 -0.077 0.000 2.529 523 F HA -0.155 4.372 4.527 0.000 0.000 0.297 523 F C 2.360 178.133 175.800 -0.044 0.000 1.114 523 F CA -0.010 57.965 58.000 -0.042 0.000 1.467 523 F CB 0.269 39.285 39.000 0.026 0.000 1.096 523 F HN 0.294 nan 8.300 nan 0.000 0.586 524 S N -0.603 115.157 115.700 0.100 0.000 2.421 524 S HA -0.105 4.365 4.470 0.000 0.000 0.224 524 S C 1.471 176.068 174.600 -0.006 0.000 1.035 524 S CA 0.531 58.767 58.200 0.059 0.000 0.953 524 S CB -0.096 63.132 63.200 0.046 0.000 0.810 524 S HN 0.290 nan 8.310 nan 0.000 0.497 525 D N 1.807 122.179 120.400 -0.045 0.000 2.144 525 D HA -0.093 4.547 4.640 0.000 0.000 0.199 525 D C 2.087 178.306 176.300 -0.135 0.000 0.984 525 D CA 1.382 55.334 54.000 -0.081 0.000 0.834 525 D CB -0.418 40.326 40.800 -0.093 0.000 0.955 525 D HN 0.462 nan 8.370 nan 0.000 0.465 526 V N -2.778 117.003 119.914 -0.222 0.000 3.129 526 V HA 0.347 4.467 4.120 0.000 0.000 0.259 526 V C 1.333 177.207 176.094 -0.366 0.000 1.116 526 V CA 0.754 62.812 62.300 -0.404 0.000 1.127 526 V CB -0.433 30.918 31.823 -0.786 0.000 0.742 526 V HN 0.219 nan 8.190 nan 0.000 0.474 527 G N -0.676 108.026 108.800 -0.165 0.000 2.414 527 G HA2 -0.199 3.761 3.960 0.000 0.000 0.256 527 G HA3 -0.199 3.761 3.960 0.000 0.000 0.256 527 G C -0.335 174.726 174.900 0.269 0.000 1.128 527 G CA 0.170 45.286 45.100 0.026 0.000 0.944 527 G HN 0.528 nan 8.290 nan 0.000 0.500 528 W N 0.101 121.474 121.300 0.121 0.000 2.714 528 W HA 0.183 4.843 4.660 0.000 0.000 0.353 528 W C 1.543 177.989 176.519 -0.122 0.000 0.999 528 W CA -0.144 57.236 57.345 0.058 0.000 1.629 528 W CB -0.905 28.459 29.460 -0.160 0.000 1.106 528 W HN 0.687 nan 8.180 nan 0.000 0.545 529 N N 0.968 119.796 118.700 0.214 0.000 2.609 529 N HA -0.145 4.595 4.740 0.000 0.000 0.190 529 N C 0.963 176.545 175.510 0.119 0.000 1.157 529 N CA 1.186 54.313 53.050 0.129 0.000 0.918 529 N CB -0.268 38.301 38.487 0.137 0.000 0.978 529 N HN 0.072 nan 8.380 nan 0.000 0.448 530 D N 0.806 121.324 120.400 0.197 0.000 2.305 530 D HA -0.129 4.511 4.640 0.000 0.000 0.206 530 D C 1.393 177.853 176.300 0.266 0.000 0.974 530 D CA 0.270 54.397 54.000 0.212 0.000 0.871 530 D CB -0.491 40.448 40.800 0.233 0.000 0.947 530 D HN 0.718 nan 8.370 nan 0.000 0.516 531 W N 0.753 122.085 121.300 0.053 0.000 2.868 531 W HA 0.428 5.088 4.660 0.000 0.000 0.320 531 W C -0.200 176.343 176.519 0.041 0.000 1.076 531 W CA -0.587 56.777 57.345 0.031 0.000 1.576 531 W CB 0.104 29.555 29.460 -0.015 0.000 1.030 531 W HN -0.283 nan 8.180 nan 0.000 0.558 532 I N 3.198 123.480 120.570 -0.479 0.000 2.328 532 I HA 0.028 4.198 4.170 0.000 0.000 0.287 532 I C 1.664 177.694 176.117 -0.145 0.000 1.012 532 I CA -0.456 60.545 61.300 -0.498 0.000 1.195 532 I CB 1.971 39.420 38.000 -0.918 0.000 1.350 532 I HN -0.203 nan 8.210 nan 0.000 0.464 533 V N 4.222 124.107 119.914 -0.048 0.000 2.649 533 V HA 0.377 4.497 4.120 0.000 0.000 0.248 533 V C 0.749 176.867 176.094 0.041 0.000 1.054 533 V CA 1.009 63.317 62.300 0.012 0.000 1.073 533 V CB 0.089 31.922 31.823 0.016 0.000 0.699 533 V HN 0.693 nan 8.190 nan 0.000 0.463 534 A N 0.733 123.578 122.820 0.043 0.000 2.566 534 A HA 0.815 5.135 4.320 0.000 0.000 0.297 534 A C -3.147 174.501 177.584 0.106 0.000 1.059 534 A CA -1.219 50.868 52.037 0.084 0.000 0.691 534 A CB 1.285 20.323 19.000 0.062 0.000 1.282 534 A HN 0.225 nan 8.150 nan 0.000 0.401 535 P HA 0.361 nan 4.420 nan 0.000 0.279 535 P C -2.173 175.259 177.300 0.219 0.000 1.282 535 P CA -1.071 62.125 63.100 0.160 0.000 0.788 535 P CB 0.690 32.469 31.700 0.132 0.000 1.139 536 P HA 0.125 nan 4.420 nan 0.000 0.240 536 P C 0.643 177.869 177.300 -0.124 0.000 1.190 536 P CA 0.844 64.005 63.100 0.101 0.000 0.781 536 P CB 0.199 31.945 31.700 0.076 0.000 0.931 537 G N -0.634 107.974 108.800 -0.320 0.000 2.342 537 G HA2 0.495 4.455 3.960 0.000 0.000 0.297 537 G HA3 0.495 4.455 3.960 0.000 0.000 0.297 537 G C -2.288 172.305 174.900 -0.512 0.000 1.313 537 G CA -0.692 43.906 45.100 -0.837 0.000 0.830 537 G HN 0.191 nan 8.290 nan 0.000 0.506 538 Y N -1.543 118.079 120.300 -1.131 0.000 2.662 538 Y HA 0.660 5.210 4.550 0.000 0.000 0.334 538 Y C -1.415 174.108 175.900 -0.630 0.000 1.185 538 Y CA -1.368 56.413 58.100 -0.531 0.000 1.074 538 Y CB 0.946 39.272 38.460 -0.222 0.000 1.330 538 Y HN 0.647 nan 8.280 nan 0.000 0.458 539 H N 2.361 121.305 119.070 -0.210 0.000 2.782 539 H HA 0.544 5.100 4.556 0.000 0.000 0.285 539 H C 0.075 175.234 175.328 -0.282 0.000 1.093 539 H CA 0.631 56.481 56.048 -0.329 0.000 1.410 539 H CB 1.993 31.667 29.762 -0.147 0.000 1.439 539 H HN 0.912 nan 8.280 nan 0.000 0.469 540 A N 4.273 126.815 122.820 -0.462 0.000 1.973 540 A HA 0.204 4.524 4.320 0.000 0.000 0.210 540 A C 0.122 177.904 177.584 0.330 0.000 1.200 540 A CA 0.047 52.041 52.037 -0.072 0.000 0.707 540 A CB 0.126 18.941 19.000 -0.308 0.000 0.862 540 A HN 0.692 nan 8.150 nan 0.000 0.461 541 F N -3.517 116.486 119.950 0.089 0.000 2.183 541 F HA -0.053 4.474 4.527 0.000 0.000 0.318 541 F C -0.214 175.744 175.800 0.262 0.000 0.210 541 F CA 1.097 59.190 58.000 0.154 0.000 0.912 541 F CB -1.118 37.942 39.000 0.100 0.000 4.135 541 F HN 0.833 nan 8.300 nan 0.000 0.137 542 Y N -2.285 118.214 120.300 0.332 0.000 2.662 542 Y HA 0.663 5.213 4.550 0.000 0.000 0.334 542 Y C -1.284 174.776 175.900 0.266 0.000 1.185 542 Y CA -1.994 56.242 58.100 0.226 0.000 1.074 542 Y CB 0.771 39.311 38.460 0.133 0.000 1.330 542 Y HN 0.805 nan 8.280 nan 0.000 0.458 543 c N 3.813 122.611 118.600 0.329 0.000 2.358 543 c HA 0.772 5.343 4.570 0.000 0.000 0.342 543 c C -0.577 173.729 174.090 0.360 0.000 1.234 543 c CA 0.027 56.505 56.329 0.248 0.000 1.969 543 c CB 0.360 42.978 42.510 0.181 0.000 2.346 543 c HN 0.966 nan 8.230 nan 0.000 0.525 544 H N -0.207 118.963 119.070 0.168 0.000 3.060 544 H HA 0.544 5.101 4.556 0.000 0.000 0.330 544 H C -0.399 175.011 175.328 0.138 0.000 1.305 544 H CA 0.863 56.982 56.048 0.119 0.000 1.209 544 H CB 1.768 31.545 29.762 0.025 0.000 1.913 544 H HN 1.139 nan 8.280 nan 0.000 0.534 545 G N 2.409 110.994 108.800 -0.359 0.000 2.362 545 G HA2 -0.035 3.925 3.960 0.000 0.000 0.656 545 G HA3 -0.035 3.925 3.960 0.000 0.000 0.656 545 G C -1.159 173.676 174.900 -0.109 0.000 1.376 545 G CA -0.427 44.613 45.100 -0.099 0.000 0.971 545 G HN 0.663 nan 8.290 nan 0.000 0.636 546 E N -1.241 118.935 120.200 -0.040 0.000 2.374 546 E HA 0.475 4.825 4.350 0.000 0.000 0.260 546 E C -0.296 176.299 176.600 -0.008 0.000 1.101 546 E CA -0.430 55.955 56.400 -0.025 0.000 0.907 546 E CB 0.704 30.405 29.700 0.001 0.000 1.014 546 E HN 0.568 nan 8.360 nan 0.000 0.427 547 c N 5.885 124.483 118.600 -0.004 0.000 2.357 547 c HA 0.436 5.006 4.570 0.000 0.000 0.300 547 c C -2.092 172.011 174.090 0.021 0.000 1.074 547 c CA -1.277 55.052 56.329 0.000 0.000 1.566 547 c CB -0.299 42.213 42.510 0.003 0.000 1.791 547 c HN 0.597 nan 8.230 nan 0.000 0.415 548 P HA 0.422 nan 4.420 nan 0.000 0.297 548 P C -0.998 176.354 177.300 0.086 0.000 1.307 548 P CA -0.473 62.662 63.100 0.058 0.000 0.773 548 P CB 1.095 32.819 31.700 0.040 0.000 1.265 549 F N 1.593 121.535 119.950 -0.013 0.000 2.436 549 F HA 0.517 5.044 4.527 0.000 0.000 0.340 549 F C -2.039 173.755 175.800 -0.010 0.000 1.113 549 F CA -2.220 55.772 58.000 -0.015 0.000 1.022 549 F CB 0.732 39.724 39.000 -0.013 0.000 1.128 549 F HN 0.185 nan 8.300 nan 0.000 0.466 550 P HA 0.359 nan 4.420 nan 0.000 0.280 550 P C -1.397 175.675 177.300 -0.380 0.000 1.272 550 P CA -0.604 61.864 63.100 -1.054 0.000 0.819 550 P CB 1.658 32.705 31.700 -1.089 0.000 1.122 551 L N 0.875 121.949 121.223 -0.248 0.000 2.278 551 L HA 0.406 4.746 4.340 0.000 0.000 0.287 551 L C 0.938 177.693 176.870 -0.192 0.000 1.072 551 L CA -0.665 54.077 54.840 -0.163 0.000 0.819 551 L CB 0.580 42.584 42.059 -0.091 0.000 1.176 551 L HN 0.478 nan 8.230 nan 0.000 0.435 552 A N 2.226 124.906 122.820 -0.232 0.000 2.366 552 A HA 0.031 4.351 4.320 0.000 0.000 0.249 552 A C 1.243 178.683 177.584 -0.240 0.000 1.084 552 A CA -0.305 51.599 52.037 -0.222 0.000 0.794 552 A CB 0.334 19.213 19.000 -0.202 0.000 1.034 552 A HN 0.879 nan 8.150 nan 0.000 0.491 553 D N 0.575 120.915 120.400 -0.101 0.000 2.192 553 D HA -0.305 4.336 4.640 0.000 0.000 0.189 553 D C 1.442 177.715 176.300 -0.045 0.000 1.007 553 D CA 2.509 56.483 54.000 -0.043 0.000 0.859 553 D CB -0.269 40.544 40.800 0.023 0.000 0.936 553 D HN 0.920 nan 8.370 nan 0.000 0.447 554 H N -0.758 118.296 119.070 -0.027 0.000 2.561 554 H HA 0.078 4.634 4.556 0.000 0.000 0.278 554 H C 2.015 177.331 175.328 -0.020 0.000 1.014 554 H CA 0.463 56.496 56.048 -0.025 0.000 1.211 554 H CB -0.555 29.190 29.762 -0.028 0.000 1.365 554 H HN 0.202 nan 8.280 nan 0.000 0.594 555 L N 1.028 122.037 121.223 -0.357 0.000 2.591 555 L HA -0.000 4.340 4.340 0.000 0.000 0.228 555 L C -0.035 176.781 176.870 -0.091 0.000 1.133 555 L CA 0.062 54.773 54.840 -0.214 0.000 0.880 555 L CB -0.792 41.114 42.059 -0.256 0.000 1.033 555 L HN 0.420 nan 8.230 nan 0.000 0.450 556 N N 0.391 119.050 118.700 -0.068 0.000 2.777 556 N HA -0.223 4.518 4.740 0.000 0.000 0.301 556 N C -0.233 175.264 175.510 -0.020 0.000 1.107 556 N CA 0.929 53.961 53.050 -0.029 0.000 0.790 556 N CB -1.491 36.992 38.487 -0.007 0.000 0.980 556 N HN 0.402 nan 8.380 nan 0.000 0.584 557 S N -0.956 114.730 115.700 -0.023 0.000 2.648 557 S HA 0.815 5.285 4.470 0.000 0.000 0.305 557 S C 0.287 174.895 174.600 0.013 0.000 1.094 557 S CA -0.488 57.711 58.200 -0.003 0.000 0.983 557 S CB 1.648 64.844 63.200 -0.007 0.000 1.101 557 S HN 0.717 nan 8.310 nan 0.000 0.514 558 T N -0.151 114.423 114.554 0.033 0.000 2.849 558 T HA 0.339 4.689 4.350 0.000 0.000 0.284 558 T C 0.952 175.687 174.700 0.059 0.000 1.004 558 T CA -0.702 61.426 62.100 0.047 0.000 1.021 558 T CB 0.167 69.073 68.868 0.063 0.000 1.013 558 T HN 0.527 nan 8.240 nan 0.000 0.527 559 N N 0.287 119.024 118.700 0.060 0.000 2.104 559 N HA -0.189 4.551 4.740 0.000 0.000 0.190 559 N C 1.709 177.258 175.510 0.064 0.000 1.024 559 N CA 1.294 54.375 53.050 0.052 0.000 0.853 559 N CB -0.738 37.777 38.487 0.047 0.000 1.008 559 N HN 0.747 nan 8.380 nan 0.000 0.424 560 H N 1.137 120.215 119.070 0.013 0.000 2.319 560 H HA -0.056 4.500 4.556 0.000 0.000 0.299 560 H C 1.766 177.104 175.328 0.017 0.000 1.092 560 H CA 1.802 57.859 56.048 0.014 0.000 1.302 560 H CB 0.010 29.779 29.762 0.012 0.000 1.373 560 H HN 0.185 nan 8.280 nan 0.000 0.497 561 A N 1.784 124.706 122.820 0.170 0.000 1.908 561 A HA -0.153 4.168 4.320 0.000 0.000 0.218 561 A C 2.634 180.240 177.584 0.036 0.000 1.181 561 A CA 1.558 53.660 52.037 0.108 0.000 0.627 561 A CB -0.602 18.451 19.000 0.087 0.000 0.818 561 A HN 0.389 nan 8.150 nan 0.000 0.445 562 I N -0.206 120.382 120.570 0.031 0.000 2.076 562 I HA -0.209 3.961 4.170 0.000 0.000 0.237 562 I C 2.567 178.694 176.117 0.017 0.000 1.059 562 I CA 1.423 62.747 61.300 0.040 0.000 1.317 562 I CB -1.506 36.517 38.000 0.038 0.000 1.037 562 I HN 0.158 nan 8.210 nan 0.000 0.398 563 V N 0.656 120.544 119.914 -0.043 0.000 2.332 563 V HA -0.325 3.795 4.120 0.000 0.000 0.248 563 V C 2.657 178.676 176.094 -0.125 0.000 1.055 563 V CA 2.080 64.325 62.300 -0.091 0.000 1.038 563 V CB -0.807 30.930 31.823 -0.143 0.000 0.651 563 V HN 0.523 nan 8.190 nan 0.000 0.450 564 Q N -0.524 119.164 119.800 -0.186 0.000 2.124 564 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 564 Q C 2.247 178.219 176.000 -0.048 0.000 0.977 564 Q CA 2.211 57.932 55.803 -0.138 0.000 0.850 564 Q CB -0.167 28.511 28.738 -0.101 0.000 0.901 564 Q HN 0.678 nan 8.270 nan 0.000 0.429 565 T N 1.170 115.721 114.554 -0.005 0.000 2.788 565 T HA -0.119 4.231 4.350 0.000 0.000 0.268 565 T C 1.756 176.454 174.700 -0.003 0.000 1.044 565 T CA 0.976 63.098 62.100 0.036 0.000 1.139 565 T CB -0.110 68.824 68.868 0.110 0.000 0.867 565 T HN 0.235 nan 8.240 nan 0.000 0.454 566 L N 0.474 121.677 121.223 -0.033 0.000 2.056 566 L HA -0.056 4.284 4.340 0.000 0.000 0.207 566 L C 2.625 179.420 176.870 -0.125 0.000 1.078 566 L CA 0.770 55.527 54.840 -0.139 0.000 0.749 566 L CB -0.442 41.548 42.059 -0.115 0.000 0.901 566 L HN 0.128 nan 8.230 nan 0.000 0.433 567 V N 0.377 120.239 119.914 -0.087 0.000 2.332 567 V HA -0.338 3.782 4.120 0.000 0.000 0.248 567 V C 2.339 178.396 176.094 -0.062 0.000 1.055 567 V CA 2.147 64.403 62.300 -0.073 0.000 1.038 567 V CB -0.801 30.982 31.823 -0.066 0.000 0.651 567 V HN 0.626 nan 8.190 nan 0.000 0.450 568 N N -0.077 118.593 118.700 -0.050 0.000 2.272 568 N HA -0.170 4.571 4.740 0.000 0.000 0.185 568 N C 1.817 177.297 175.510 -0.050 0.000 1.014 568 N CA 1.733 54.762 53.050 -0.035 0.000 0.870 568 N CB 0.027 38.505 38.487 -0.015 0.000 0.975 568 N HN 0.444 nan 8.380 nan 0.000 0.433 569 S N -0.344 115.305 115.700 -0.086 0.000 2.428 569 S HA 0.011 4.482 4.470 0.000 0.000 0.230 569 S C 1.894 176.435 174.600 -0.098 0.000 1.014 569 S CA 0.440 58.571 58.200 -0.114 0.000 0.957 569 S CB 0.192 63.257 63.200 -0.225 0.000 0.784 569 S HN 0.211 nan 8.310 nan 0.000 0.499 570 V N 1.221 121.081 119.914 -0.090 0.000 2.725 570 V HA 0.178 4.298 4.120 0.000 0.000 0.247 570 V C 0.670 176.735 176.094 -0.048 0.000 1.058 570 V CA 0.582 62.839 62.300 -0.071 0.000 1.080 570 V CB -0.199 31.581 31.823 -0.070 0.000 0.713 570 V HN 0.421 nan 8.190 nan 0.000 0.465 571 N N -0.261 118.413 118.700 -0.042 0.000 2.572 571 N HA 0.033 4.774 4.740 0.000 0.000 0.287 571 N C 0.599 176.096 175.510 -0.023 0.000 1.136 571 N CA 0.600 53.633 53.050 -0.028 0.000 0.900 571 N CB 2.063 40.536 38.487 -0.024 0.000 1.484 571 N HN 0.142 nan 8.380 nan 0.000 0.526 572 S N 2.326 118.015 115.700 -0.017 0.000 2.595 572 S HA -0.005 4.465 4.470 0.000 0.000 0.235 572 S C 1.385 175.982 174.600 -0.005 0.000 0.974 572 S CA 0.361 58.555 58.200 -0.010 0.000 0.942 572 S CB 0.072 63.267 63.200 -0.007 0.000 0.766 572 S HN 0.413 nan 8.310 nan 0.000 0.536 573 K N 0.864 121.261 120.400 -0.006 0.000 2.211 573 K HA 0.172 4.492 4.320 0.000 0.000 0.203 573 K C 0.501 177.102 176.600 0.002 0.000 1.050 573 K CA 0.365 56.652 56.287 -0.001 0.000 0.945 573 K CB -0.222 32.276 32.500 -0.002 0.000 0.732 573 K HN 0.425 nan 8.250 nan 0.000 0.451 574 I N 3.147 123.716 120.570 -0.001 0.000 2.371 574 I HA 0.164 4.334 4.170 0.000 0.000 0.290 574 I C -2.225 173.896 176.117 0.006 0.000 1.028 574 I CA -3.321 57.981 61.300 0.003 0.000 1.345 574 I CB 0.379 38.376 38.000 -0.005 0.000 1.407 574 I HN -0.188 nan 8.210 nan 0.000 0.501 575 P HA 0.160 nan 4.420 nan 0.000 0.271 575 P C -0.338 176.975 177.300 0.021 0.000 1.233 575 P CA -0.342 62.769 63.100 0.018 0.000 0.789 575 P CB 0.742 32.457 31.700 0.024 0.000 0.951 576 K N 0.528 120.940 120.400 0.020 0.000 2.098 576 K HA 0.576 4.896 4.320 0.000 0.000 0.244 576 K C 0.347 176.966 176.600 0.032 0.000 1.014 576 K CA -0.767 55.535 56.287 0.024 0.000 0.917 576 K CB 0.376 32.888 32.500 0.021 0.000 1.072 576 K HN 0.473 nan 8.250 nan 0.000 0.477 577 A N 0.417 123.259 122.820 0.037 0.000 2.429 577 A HA 0.093 4.413 4.320 0.000 0.000 0.242 577 A C -0.311 177.290 177.584 0.027 0.000 1.088 577 A CA -0.290 51.774 52.037 0.045 0.000 0.784 577 A CB 0.280 19.308 19.000 0.046 0.000 1.038 577 A HN 0.744 nan 8.150 nan 0.000 0.501 578 C N 0.254 119.571 119.300 0.029 0.000 2.411 578 C HA 0.532 4.992 4.460 0.000 0.000 0.330 578 C C 0.481 175.482 174.990 0.018 0.000 1.224 578 C CA -0.720 58.308 59.018 0.017 0.000 1.770 578 C CB 0.238 27.992 27.740 0.025 0.000 2.297 578 C HN 0.909 nan 8.230 nan 0.000 0.507 579 c N 7.082 125.685 118.600 0.005 0.000 2.416 579 c HA 0.637 5.207 4.570 0.000 0.000 0.355 579 c C 0.176 174.302 174.090 0.060 0.000 1.211 579 c CA 0.040 56.383 56.329 0.023 0.000 1.699 579 c CB -2.242 40.270 42.510 0.004 0.000 2.310 579 c HN 0.786 nan 8.230 nan 0.000 0.539 580 V N 4.160 124.112 119.914 0.064 0.000 3.160 580 V HA 0.748 4.868 4.120 0.000 0.000 0.310 580 V C -2.907 173.234 176.094 0.079 0.000 1.181 580 V CA -2.596 59.753 62.300 0.082 0.000 1.047 580 V CB 1.476 33.339 31.823 0.067 0.000 1.068 580 V HN 0.514 nan 8.190 nan 0.000 0.441 581 P HA 0.296 nan 4.420 nan 0.000 0.268 581 P C 0.471 177.805 177.300 0.057 0.000 1.205 581 P CA 0.496 63.644 63.100 0.080 0.000 0.771 581 P CB 0.762 32.522 31.700 0.100 0.000 0.858 582 T N -1.670 112.909 114.554 0.042 0.000 2.958 582 T HA 0.224 4.574 4.350 0.000 0.000 0.256 582 T C 0.211 174.928 174.700 0.027 0.000 0.983 582 T CA -0.005 62.114 62.100 0.031 0.000 0.924 582 T CB 0.272 69.153 68.868 0.022 0.000 1.136 582 T HN 0.349 nan 8.240 nan 0.000 0.506 583 E N 0.548 120.764 120.200 0.027 0.000 2.290 583 E HA 0.632 4.982 4.350 0.000 0.000 0.274 583 E C -1.957 174.663 176.600 0.034 0.000 0.889 583 E CA -0.711 55.703 56.400 0.023 0.000 0.760 583 E CB 1.982 31.687 29.700 0.007 0.000 1.206 583 E HN 0.271 nan 8.360 nan 0.000 0.419 584 L N 2.002 123.252 121.223 0.045 0.000 2.422 584 L HA 0.497 4.837 4.340 0.000 0.000 0.264 584 L C -0.339 176.571 176.870 0.066 0.000 0.984 584 L CA -0.723 54.157 54.840 0.068 0.000 0.819 584 L CB 2.165 44.276 42.059 0.087 0.000 1.330 584 L HN 0.521 nan 8.230 nan 0.000 0.410 585 S N 0.759 116.509 115.700 0.082 0.000 2.664 585 S HA 0.939 5.409 4.470 0.000 0.000 0.304 585 S C -0.260 174.397 174.600 0.096 0.000 1.099 585 S CA -0.534 57.712 58.200 0.078 0.000 1.003 585 S CB 2.061 65.305 63.200 0.073 0.000 1.092 585 S HN 0.767 nan 8.310 nan 0.000 0.525 586 A N 0.979 123.848 122.820 0.081 0.000 2.239 586 A HA 0.915 5.235 4.320 0.000 0.000 0.303 586 A C 0.047 177.677 177.584 0.076 0.000 1.114 586 A CA -0.934 51.153 52.037 0.083 0.000 0.871 586 A CB 0.040 19.082 19.000 0.070 0.000 1.201 586 A HN 1.540 nan 8.150 nan 0.000 0.506 587 I N -3.617 116.993 120.570 0.066 0.000 3.093 587 I HA 0.660 4.830 4.170 0.000 0.000 0.308 587 I C -0.787 175.375 176.117 0.075 0.000 1.303 587 I CA -0.574 60.749 61.300 0.039 0.000 0.975 587 I CB 2.118 40.079 38.000 -0.066 0.000 1.286 587 I HN 0.352 nan 8.210 nan 0.000 0.459 588 S N 4.337 120.079 115.700 0.070 0.000 2.509 588 S HA 0.779 5.249 4.470 0.000 0.000 0.297 588 S C -0.474 174.186 174.600 0.099 0.000 1.118 588 S CA -0.747 57.517 58.200 0.106 0.000 1.074 588 S CB 1.397 64.644 63.200 0.079 0.000 1.038 588 S HN 0.533 nan 8.310 nan 0.000 0.498 589 M N 2.436 122.134 119.600 0.163 0.000 2.550 589 M HA 0.491 4.971 4.480 0.000 0.000 0.292 589 M C -1.761 174.642 176.300 0.171 0.000 1.221 589 M CA -0.855 54.514 55.300 0.114 0.000 0.873 589 M CB 1.891 34.477 32.600 -0.024 0.000 1.727 589 M HN 0.333 nan 8.290 nan 0.000 0.459 590 L N 3.387 124.670 121.223 0.099 0.000 2.318 590 L HA 0.533 4.874 4.340 0.000 0.000 0.277 590 L C -1.163 175.744 176.870 0.061 0.000 1.008 590 L CA -0.254 54.621 54.840 0.059 0.000 0.846 590 L CB 0.568 42.639 42.059 0.021 0.000 1.220 590 L HN 0.574 nan 8.230 nan 0.000 0.423 591 Y N 2.780 123.067 120.300 -0.020 0.000 2.662 591 Y HA 0.797 5.348 4.550 0.000 0.000 0.335 591 Y C -1.325 174.619 175.900 0.073 0.000 1.066 591 Y CA -1.787 56.302 58.100 -0.019 0.000 1.116 591 Y CB 1.034 39.489 38.460 -0.007 0.000 1.308 591 Y HN 0.252 nan 8.280 nan 0.000 0.502 592 L N 3.480 124.830 121.223 0.211 0.000 2.265 592 L HA 0.326 4.666 4.340 0.000 0.000 0.289 592 L C -0.739 176.286 176.870 0.258 0.000 1.033 592 L CA -0.835 54.074 54.840 0.115 0.000 0.814 592 L CB 0.908 43.054 42.059 0.145 0.000 1.203 592 L HN 0.769 nan 8.230 nan 0.000 0.423 593 D N 2.247 122.703 120.400 0.094 0.000 2.383 593 D HA -0.001 4.639 4.640 0.000 0.000 0.248 593 D C 1.086 177.436 176.300 0.084 0.000 1.170 593 D CA -0.621 53.482 54.000 0.172 0.000 0.977 593 D CB 0.639 41.502 40.800 0.105 0.000 1.120 593 D HN 0.549 nan 8.370 nan 0.000 0.481 594 E N 1.158 121.389 120.200 0.052 0.000 2.233 594 E HA -0.339 4.012 4.350 0.000 0.000 0.199 594 E C 0.569 177.178 176.600 0.015 0.000 1.004 594 E CA 1.351 57.761 56.400 0.017 0.000 0.819 594 E CB -1.021 28.676 29.700 -0.005 0.000 0.738 594 E HN 0.678 nan 8.360 nan 0.000 0.478 595 N N 1.029 119.737 118.700 0.014 0.000 2.571 595 N HA -0.078 4.662 4.740 0.000 0.000 0.189 595 N C -0.340 175.173 175.510 0.004 0.000 1.154 595 N CA 0.548 53.600 53.050 0.004 0.000 0.907 595 N CB 0.107 38.592 38.487 -0.003 0.000 0.977 595 N HN 0.106 nan 8.380 nan 0.000 0.449 596 E N -0.414 119.794 120.200 0.013 0.000 3.413 596 E HA -0.203 4.147 4.350 0.000 0.000 0.300 596 E C -0.210 176.390 176.600 -0.001 0.000 0.891 596 E CA 0.815 57.224 56.400 0.015 0.000 1.050 596 E CB -1.426 28.282 29.700 0.013 0.000 1.534 596 E HN 0.510 nan 8.360 nan 0.000 0.436 597 K N 1.156 121.544 120.400 -0.020 0.000 2.182 597 K HA 0.397 4.718 4.320 0.000 0.000 0.262 597 K C 0.339 176.882 176.600 -0.096 0.000 0.957 597 K CA -0.432 55.827 56.287 -0.047 0.000 0.842 597 K CB 1.492 33.963 32.500 -0.048 0.000 1.099 597 K HN -0.015 nan 8.250 nan 0.000 0.438 598 V N 1.919 121.777 119.914 -0.094 0.000 2.479 598 V HA 0.312 4.432 4.120 0.000 0.000 0.281 598 V C -0.290 175.682 176.094 -0.204 0.000 1.031 598 V CA -0.466 61.750 62.300 -0.140 0.000 1.038 598 V CB 0.846 32.623 31.823 -0.078 0.000 0.981 598 V HN 0.387 nan 8.190 nan 0.000 0.478 599 V N 5.901 125.583 119.914 -0.386 0.000 2.715 599 V HA 0.528 4.648 4.120 0.000 0.000 0.310 599 V C -0.233 175.692 176.094 -0.281 0.000 1.054 599 V CA -0.719 61.347 62.300 -0.390 0.000 0.928 599 V CB 1.747 33.205 31.823 -0.608 0.000 1.007 599 V HN 0.906 nan 8.190 nan 0.000 0.437 600 L N 4.366 125.528 121.223 -0.103 0.000 2.272 600 L HA 0.637 4.977 4.340 0.000 0.000 0.289 600 L C -0.358 176.554 176.870 0.069 0.000 1.032 600 L CA 0.222 55.066 54.840 0.007 0.000 0.810 600 L CB 0.862 42.925 42.059 0.006 0.000 1.205 600 L HN 0.748 nan 8.230 nan 0.000 0.422 601 K N 3.777 124.282 120.400 0.175 0.000 2.375 601 K HA 0.419 4.739 4.320 0.000 0.000 0.249 601 K C -1.215 175.434 176.600 0.082 0.000 0.942 601 K CA -0.739 55.614 56.287 0.111 0.000 0.806 601 K CB 1.439 34.039 32.500 0.165 0.000 1.227 601 K HN 0.664 nan 8.250 nan 0.000 0.430 602 N N 3.698 122.372 118.700 -0.043 0.000 2.558 602 N HA 0.164 4.904 4.740 0.000 0.000 0.242 602 N C -1.582 173.896 175.510 -0.054 0.000 0.979 602 N CA -0.303 52.757 53.050 0.018 0.000 0.931 602 N CB 0.490 38.983 38.487 0.010 0.000 1.122 602 N HN 0.439 nan 8.380 nan 0.000 0.508 603 Y N 1.907 122.195 120.300 -0.021 0.000 2.365 603 Y HA 0.163 4.713 4.550 0.000 0.000 0.340 603 Y C 1.032 176.926 175.900 -0.010 0.000 1.016 603 Y CA -0.329 57.754 58.100 -0.029 0.000 1.196 603 Y CB 0.675 39.096 38.460 -0.065 0.000 1.167 603 Y HN 0.266 nan 8.280 nan 0.000 0.509 604 Q N 2.285 122.148 119.800 0.106 0.000 2.368 604 Q HA 0.061 4.401 4.340 0.000 0.000 0.237 604 Q C 0.050 176.114 176.000 0.108 0.000 0.987 604 Q CA -0.118 55.735 55.803 0.083 0.000 0.896 604 Q CB 0.523 29.288 28.738 0.046 0.000 1.241 604 Q HN 0.713 nan 8.270 nan 0.000 0.485 605 D N 0.956 121.414 120.400 0.097 0.000 2.686 605 D HA -0.199 4.441 4.640 0.000 0.000 0.235 605 D C 0.538 176.925 176.300 0.144 0.000 1.160 605 D CA 0.560 54.625 54.000 0.109 0.000 0.645 605 D CB -0.288 40.569 40.800 0.095 0.000 1.039 605 D HN 0.437 nan 8.370 nan 0.000 0.423 606 M N -0.906 118.787 119.600 0.156 0.000 2.534 606 M HA 0.063 4.543 4.480 0.000 0.000 0.263 606 M C 0.702 177.202 176.300 0.334 0.000 1.152 606 M CA 0.636 56.055 55.300 0.199 0.000 1.145 606 M CB 0.671 33.307 32.600 0.060 0.000 1.333 606 M HN -0.131 nan 8.290 nan 0.000 0.477 607 V N 1.215 121.298 119.914 0.283 0.000 2.409 607 V HA 0.286 4.406 4.120 0.000 0.000 0.291 607 V C -0.029 176.198 176.094 0.222 0.000 1.020 607 V CA -0.978 61.523 62.300 0.334 0.000 0.848 607 V CB 2.265 34.282 31.823 0.323 0.000 0.990 607 V HN -0.142 nan 8.190 nan 0.000 0.430 608 V N 4.414 124.473 119.914 0.242 0.000 2.446 608 V HA 0.114 4.235 4.120 0.000 0.000 0.276 608 V C 1.093 177.164 176.094 -0.039 0.000 1.030 608 V CA 0.349 62.725 62.300 0.126 0.000 1.033 608 V CB 1.027 32.959 31.823 0.181 0.000 0.993 608 V HN 1.006 nan 8.190 nan 0.000 0.477 609 E N 3.268 123.443 120.200 -0.041 0.000 2.216 609 E HA 0.260 4.610 4.350 0.000 0.000 0.192 609 E C 0.777 177.306 176.600 -0.118 0.000 0.973 609 E CA 0.857 57.192 56.400 -0.109 0.000 0.851 609 E CB 0.655 30.329 29.700 -0.044 0.000 0.804 609 E HN 0.825 nan 8.360 nan 0.000 0.477 610 G N -1.571 107.195 108.800 -0.056 0.000 2.704 610 G HA2 0.496 4.456 3.960 0.000 0.000 0.293 610 G HA3 0.496 4.456 3.960 0.000 0.000 0.293 610 G C -1.082 173.818 174.900 -0.000 0.000 1.421 610 G CA -0.567 44.510 45.100 -0.039 0.000 0.870 610 G HN 0.093 nan 8.290 nan 0.000 0.492 611 c N -0.728 117.878 118.600 0.009 0.000 2.595 611 c HA 1.096 5.666 4.570 0.000 0.000 0.338 611 c C 0.761 174.868 174.090 0.028 0.000 1.219 611 c CA 0.247 56.597 56.329 0.035 0.000 1.811 611 c CB 1.421 43.961 42.510 0.051 0.000 2.313 611 c HN 1.319 nan 8.230 nan 0.000 0.499 612 G N -0.555 108.263 108.800 0.029 0.000 2.559 612 G HA2 0.549 4.509 3.960 0.000 0.000 0.291 612 G HA3 0.549 4.509 3.960 0.000 0.000 0.291 612 G C -1.863 173.044 174.900 0.012 0.000 1.424 612 G CA -0.276 44.830 45.100 0.010 0.000 0.786 612 G HN 0.785 nan 8.290 nan 0.000 0.485 613 c N 1.264 119.862 118.600 -0.002 0.000 2.255 613 c HA 0.836 5.406 4.570 0.000 0.000 0.326 613 c C 0.263 174.367 174.090 0.022 0.000 1.258 613 c CA -0.866 55.467 56.329 0.006 0.000 1.676 613 c CB -0.213 42.292 42.510 -0.009 0.000 2.314 613 c HN 0.600 nan 8.230 nan 0.000 0.509 614 R N 0.000 120.520 120.500 0.033 0.000 2.786 614 R HA 0.000 4.340 4.340 0.000 0.000 0.208 614 R CA 0.000 56.127 56.100 0.046 0.000 0.921 614 R CB 0.000 30.319 30.300 0.032 0.000 0.687 614 R HN 0.000 nan 8.270 nan 0.000 0.535