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 2dwx_1_C DATA FIRST_RESID 512 DATA SEQUENCE ILPVTVYDQH GFRILFHFAR DPLPGRSDVL VVVVSMLSTA PQPIRNIVFQ DATA SEQUENCE SAVPKVMKVK LQPPSGTELP AFNPIVHPSA ITQVLLLANP QKEKVRLRYK DATA SEQUENCE LTFTMGDQTY NEMGDVDQFP PPETWGSL 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 512 I HA 0.000 nan 4.170 nan 0.000 0.288 512 I C 0.000 176.182 176.117 0.109 0.000 1.063 512 I CA 0.000 61.376 61.300 0.127 0.000 1.566 512 I CB 0.000 38.047 38.000 0.079 0.000 1.214 513 L N 3.871 125.155 121.223 0.101 0.000 2.307 513 L HA 0.451 4.791 4.340 0.000 0.000 0.282 513 L C -1.998 174.873 176.870 0.001 0.000 1.051 513 L CA -1.214 53.647 54.840 0.035 0.000 0.804 513 L CB 1.432 43.503 42.059 0.021 0.000 1.197 513 L HN -0.134 nan 8.230 nan 0.000 0.431 514 P HA 0.104 nan 4.420 nan 0.000 0.269 514 P C -0.968 176.181 177.300 -0.252 0.000 1.215 514 P CA -0.291 62.575 63.100 -0.391 0.000 0.780 514 P CB 0.824 32.168 31.700 -0.592 0.000 0.898 515 V N 2.219 121.949 119.914 -0.306 0.000 2.417 515 V HA 0.229 4.349 4.120 0.000 0.000 0.291 515 V C 0.292 176.188 176.094 -0.329 0.000 1.024 515 V CA -0.321 61.844 62.300 -0.225 0.000 0.861 515 V CB 1.713 33.460 31.823 -0.126 0.000 0.985 515 V HN 0.505 nan 8.190 nan 0.000 0.436 516 T N 4.659 119.049 114.554 -0.272 0.000 2.749 516 T HA 0.260 4.610 4.350 0.000 0.000 0.295 516 T C 0.868 175.368 174.700 -0.333 0.000 0.936 516 T CA -0.003 61.918 62.100 -0.298 0.000 1.060 516 T CB 1.363 70.096 68.868 -0.226 0.000 0.904 516 T HN 0.414 nan 8.240 nan 0.000 0.500 517 V N 3.486 123.128 119.914 -0.453 0.000 2.436 517 V HA 0.187 4.307 4.120 0.000 0.000 0.240 517 V C -0.026 175.889 176.094 -0.299 0.000 1.040 517 V CA 0.686 62.684 62.300 -0.504 0.000 1.052 517 V CB -0.018 31.268 31.823 -0.895 0.000 0.707 517 V HN 0.803 nan 8.190 nan 0.000 0.469 518 Y N 0.168 120.199 120.300 -0.448 0.000 2.425 518 Y HA 0.606 5.156 4.550 0.000 0.000 0.344 518 Y C -1.210 174.511 175.900 -0.298 0.000 0.969 518 Y CA -1.280 56.627 58.100 -0.320 0.000 1.052 518 Y CB 1.948 40.176 38.460 -0.386 0.000 1.215 518 Y HN 0.086 nan 8.280 nan 0.000 0.451 519 D N 4.675 124.604 120.400 -0.785 0.000 2.823 519 D HA 0.219 4.859 4.640 0.000 0.000 0.255 519 D C -1.514 174.426 176.300 -0.600 0.000 1.257 519 D CA -0.039 53.633 54.000 -0.546 0.000 0.803 519 D CB 0.398 40.998 40.800 -0.333 0.000 1.384 519 D HN 0.758 nan 8.370 nan 0.000 0.541 520 Q N 0.123 119.494 119.800 -0.716 0.000 2.416 520 Q HA 0.386 4.726 4.340 0.000 0.000 0.281 520 Q C -0.281 175.511 176.000 -0.347 0.000 1.067 520 Q CA -0.922 54.508 55.803 -0.621 0.000 0.809 520 Q CB 2.196 30.396 28.738 -0.897 0.000 1.418 520 Q HN 0.402 nan 8.270 nan 0.000 0.411 521 H N 0.067 119.149 119.070 0.020 0.000 2.958 521 H HA -0.215 4.341 4.556 0.000 0.000 0.274 521 H C 0.781 176.137 175.328 0.046 0.000 1.184 521 H CA 0.606 56.691 56.048 0.062 0.000 1.143 521 H CB -1.441 28.387 29.762 0.109 0.000 1.297 521 H HN 1.134 nan 8.280 nan 0.000 0.356 522 G N -0.401 108.439 108.800 0.068 0.000 2.160 522 G HA2 -0.331 3.629 3.960 0.000 0.000 0.251 522 G HA3 -0.331 3.629 3.960 0.000 0.000 0.251 522 G C -0.213 174.734 174.900 0.079 0.000 1.008 522 G CA 0.257 45.363 45.100 0.011 0.000 0.724 522 G HN 0.464 nan 8.290 nan 0.000 0.514 523 F N 1.575 121.470 119.950 -0.092 0.000 2.403 523 F HA 0.708 5.235 4.527 0.000 0.000 0.355 523 F C 0.137 175.900 175.800 -0.063 0.000 1.119 523 F CA -2.291 55.641 58.000 -0.114 0.000 1.007 523 F CB 1.117 39.995 39.000 -0.202 0.000 1.194 523 F HN 0.130 nan 8.300 nan 0.000 0.443 524 R N 7.555 127.973 120.500 -0.136 0.000 2.439 524 R HA 0.603 4.943 4.340 0.000 0.000 0.310 524 R C -1.491 174.592 176.300 -0.360 0.000 0.955 524 R CA -0.502 55.451 56.100 -0.246 0.000 0.853 524 R CB 1.087 31.286 30.300 -0.168 0.000 1.171 524 R HN 0.716 nan 8.270 nan 0.000 0.449 525 I N 5.639 125.958 120.570 -0.418 0.000 2.412 525 I HA 0.365 4.536 4.170 0.000 0.000 0.296 525 I C -0.843 175.033 176.117 -0.401 0.000 0.987 525 I CA -0.919 60.105 61.300 -0.460 0.000 1.180 525 I CB 1.683 39.312 38.000 -0.619 0.000 1.340 525 I HN 0.423 nan 8.210 nan 0.000 0.455 526 L N 5.765 126.799 121.223 -0.314 0.000 2.371 526 L HA 0.510 4.850 4.340 0.000 0.000 0.262 526 L C -0.897 175.888 176.870 -0.141 0.000 1.006 526 L CA -0.162 54.492 54.840 -0.311 0.000 0.818 526 L CB 1.843 43.753 42.059 -0.250 0.000 1.354 526 L HN 0.337 nan 8.230 nan 0.000 0.415 527 F N 0.768 120.435 119.950 -0.471 0.000 2.415 527 F HA 0.386 4.913 4.527 0.000 0.000 0.348 527 F C -0.104 175.128 175.800 -0.947 0.000 1.119 527 F CA -0.799 56.841 58.000 -0.600 0.000 1.069 527 F CB 1.134 39.747 39.000 -0.644 0.000 1.124 527 F HN 0.469 nan 8.300 nan 0.000 0.472 528 H N 3.245 122.031 119.070 -0.473 0.000 2.467 528 H HA 0.370 4.926 4.556 0.000 0.000 0.326 528 H C -0.902 174.112 175.328 -0.524 0.000 1.094 528 H CA -0.392 55.372 56.048 -0.474 0.000 1.253 528 H CB 1.103 30.727 29.762 -0.230 0.000 1.439 528 H HN 0.369 nan 8.280 nan 0.000 0.479 529 F N 1.202 121.184 119.950 0.055 0.000 2.458 529 F HA 0.749 5.276 4.527 0.000 0.000 0.330 529 F C 0.311 176.112 175.800 0.002 0.000 1.082 529 F CA -0.839 57.163 58.000 0.005 0.000 0.995 529 F CB 1.600 40.613 39.000 0.022 0.000 1.170 529 F HN 0.582 nan 8.300 nan 0.000 0.478 530 A N 1.952 124.879 122.820 0.178 0.000 2.606 530 A HA 0.698 5.018 4.320 0.000 0.000 0.293 530 A C -0.968 176.624 177.584 0.014 0.000 1.082 530 A CA -1.201 50.883 52.037 0.079 0.000 0.685 530 A CB 1.475 20.496 19.000 0.035 0.000 1.284 530 A HN 0.866 nan 8.150 nan 0.000 0.408 531 R N 0.940 121.456 120.500 0.026 0.000 2.679 531 R HA 0.406 4.746 4.340 0.000 0.000 0.269 531 R C -0.659 175.626 176.300 -0.025 0.000 1.076 531 R CA -0.137 55.974 56.100 0.019 0.000 1.160 531 R CB 0.076 30.418 30.300 0.070 0.000 1.054 531 R HN 0.718 nan 8.270 nan 0.000 0.507 532 D N 1.288 121.677 120.400 -0.019 0.000 2.423 532 D HA 0.012 4.652 4.640 0.000 0.000 0.238 532 D C -1.707 174.596 176.300 0.005 0.000 1.142 532 D CA -1.965 52.022 54.000 -0.023 0.000 0.884 532 D CB 0.236 41.046 40.800 0.016 0.000 1.199 532 D HN 0.281 nan 8.370 nan 0.000 0.438 533 P HA -0.090 nan 4.420 nan 0.000 0.217 533 P C 0.024 177.330 177.300 0.011 0.000 1.148 533 P CA 0.723 63.822 63.100 -0.000 0.000 0.828 533 P CB 0.133 31.829 31.700 -0.007 0.000 0.783 534 L N 1.454 122.689 121.223 0.020 0.000 2.265 534 L HA 0.309 4.649 4.340 0.000 0.000 0.288 534 L C -2.005 174.884 176.870 0.032 0.000 1.058 534 L CA -2.025 52.830 54.840 0.024 0.000 0.809 534 L CB 0.059 42.134 42.059 0.027 0.000 1.179 534 L HN -0.079 nan 8.230 nan 0.000 0.429 535 P HA 0.181 nan 4.420 nan 0.000 0.275 535 P C 0.632 177.949 177.300 0.029 0.000 1.227 535 P CA 0.018 63.135 63.100 0.028 0.000 0.781 535 P CB 1.072 32.784 31.700 0.020 0.000 0.906 536 G N 1.317 110.136 108.800 0.032 0.000 2.179 536 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 536 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 536 G C 0.194 175.116 174.900 0.036 0.000 1.010 536 G CA 0.191 45.309 45.100 0.030 0.000 0.736 536 G HN 0.830 nan 8.290 nan 0.000 0.513 537 R N -0.591 119.940 120.500 0.052 0.000 2.771 537 R HA 0.651 4.991 4.340 0.000 0.000 0.274 537 R C 0.025 176.392 176.300 0.111 0.000 0.987 537 R CA -0.040 56.099 56.100 0.065 0.000 0.908 537 R CB 1.521 31.859 30.300 0.062 0.000 1.213 537 R HN 0.575 nan 8.270 nan 0.000 0.468 538 S N 1.484 117.258 115.700 0.122 0.000 2.569 538 S HA 0.214 4.684 4.470 0.000 0.000 0.215 538 S C -0.819 173.900 174.600 0.197 0.000 1.096 538 S CA -0.666 57.658 58.200 0.208 0.000 1.183 538 S CB 0.404 63.643 63.200 0.064 0.000 1.324 538 S HN 0.675 nan 8.310 nan 0.000 0.421 539 D N 0.539 121.122 120.400 0.305 0.000 2.479 539 D HA 0.229 4.869 4.640 0.000 0.000 0.221 539 D C 0.043 176.653 176.300 0.516 0.000 1.104 539 D CA 0.328 54.514 54.000 0.310 0.000 0.849 539 D CB 1.392 42.276 40.800 0.140 0.000 1.072 539 D HN 0.364 nan 8.370 nan 0.000 0.502 540 V N 1.729 121.887 119.914 0.406 0.000 2.628 540 V HA 0.374 4.494 4.120 0.000 0.000 0.306 540 V C -0.744 175.072 176.094 -0.465 0.000 1.045 540 V CA -0.874 61.464 62.300 0.063 0.000 0.905 540 V CB 2.805 34.626 31.823 -0.003 0.000 0.997 540 V HN -0.063 nan 8.190 nan 0.000 0.436 541 L N 5.013 125.732 121.223 -0.841 0.000 2.325 541 L HA 0.628 4.968 4.340 0.000 0.000 0.281 541 L C -0.450 176.150 176.870 -0.451 0.000 1.004 541 L CA -0.065 54.125 54.840 -1.083 0.000 0.823 541 L CB 1.823 42.834 42.059 -1.747 0.000 1.236 541 L HN 0.446 nan 8.230 nan 0.000 0.415 542 V N 6.118 125.869 119.914 -0.273 0.000 2.455 542 V HA 0.363 4.483 4.120 0.000 0.000 0.273 542 V C -0.173 175.881 176.094 -0.067 0.000 1.045 542 V CA -0.352 61.867 62.300 -0.136 0.000 0.976 542 V CB 1.201 32.974 31.823 -0.083 0.000 0.993 542 V HN 0.527 nan 8.190 nan 0.000 0.475 543 V N 5.898 125.750 119.914 -0.105 0.000 2.487 543 V HA 0.440 4.560 4.120 0.000 0.000 0.298 543 V C -0.205 175.778 176.094 -0.185 0.000 1.028 543 V CA -0.662 61.542 62.300 -0.160 0.000 0.860 543 V CB 2.004 33.656 31.823 -0.285 0.000 0.991 543 V HN 0.552 nan 8.190 nan 0.000 0.427 544 V N 5.542 125.364 119.914 -0.154 0.000 2.347 544 V HA 0.392 4.512 4.120 0.000 0.000 0.280 544 V C 0.014 176.052 176.094 -0.093 0.000 1.021 544 V CA -0.548 61.680 62.300 -0.120 0.000 0.847 544 V CB 1.824 33.579 31.823 -0.114 0.000 0.990 544 V HN 0.704 nan 8.190 nan 0.000 0.444 545 V N 5.927 125.771 119.914 -0.117 0.000 2.465 545 V HA 0.798 4.918 4.120 0.000 0.000 0.279 545 V C 0.261 176.296 176.094 -0.099 0.000 1.045 545 V CA 0.181 62.435 62.300 -0.076 0.000 0.938 545 V CB 1.735 33.454 31.823 -0.173 0.000 0.986 545 V HN 1.003 nan 8.190 nan 0.000 0.467 546 S N 7.162 122.821 115.700 -0.069 0.000 2.568 546 S HA 0.871 5.341 4.470 0.000 0.000 0.302 546 S C -0.746 173.775 174.600 -0.132 0.000 1.082 546 S CA -0.965 57.180 58.200 -0.092 0.000 1.009 546 S CB 1.790 64.946 63.200 -0.073 0.000 1.069 546 S HN 0.877 nan 8.310 nan 0.000 0.500 547 M N 2.524 122.063 119.600 -0.101 0.000 2.206 547 M HA 0.460 4.940 4.480 0.000 0.000 0.272 547 M C -1.896 174.420 176.300 0.028 0.000 1.012 547 M CA -0.344 54.896 55.300 -0.100 0.000 0.986 547 M CB 1.617 34.178 32.600 -0.064 0.000 1.740 547 M HN 0.521 nan 8.290 nan 0.000 0.472 548 L N 1.330 122.573 121.223 0.033 0.000 2.370 548 L HA 0.701 5.041 4.340 0.000 0.000 0.266 548 L C -0.268 176.678 176.870 0.126 0.000 1.002 548 L CA -0.405 54.472 54.840 0.061 0.000 0.818 548 L CB 2.478 44.534 42.059 -0.005 0.000 1.325 548 L HN 0.716 nan 8.230 nan 0.000 0.418 549 S N -0.046 115.699 115.700 0.075 0.000 2.530 549 S HA 0.430 4.901 4.470 0.000 0.000 0.322 549 S C -0.038 174.518 174.600 -0.073 0.000 1.085 549 S CA -0.404 57.814 58.200 0.031 0.000 1.096 549 S CB 0.834 64.008 63.200 -0.043 0.000 0.988 549 S HN 0.625 nan 8.310 nan 0.000 0.466 550 T N 4.197 118.635 114.554 -0.192 0.000 3.240 550 T HA 0.454 4.804 4.350 0.000 0.000 0.248 550 T C 0.065 174.661 174.700 -0.173 0.000 0.929 550 T CA -0.106 61.691 62.100 -0.504 0.000 0.939 550 T CB -0.215 68.275 68.868 -0.630 0.000 1.114 550 T HN 0.662 nan 8.240 nan 0.000 0.558 551 A N 1.876 124.706 122.820 0.015 0.000 2.330 551 A HA 0.688 5.008 4.320 0.000 0.000 0.327 551 A C -1.878 175.789 177.584 0.138 0.000 1.155 551 A CA -1.880 50.202 52.037 0.075 0.000 0.803 551 A CB 1.265 20.293 19.000 0.048 0.000 1.208 551 A HN 0.051 nan 8.150 nan 0.000 0.477 552 P HA -0.104 nan 4.420 nan 0.000 0.223 552 P C 0.029 177.375 177.300 0.076 0.000 1.144 552 P CA 1.263 64.435 63.100 0.119 0.000 0.783 552 P CB 0.212 31.968 31.700 0.093 0.000 0.771 553 Q N 0.108 119.945 119.800 0.063 0.000 2.266 553 Q HA 0.367 4.707 4.340 0.000 0.000 0.261 553 Q C -2.395 173.621 176.000 0.026 0.000 0.985 553 Q CA -2.740 53.089 55.803 0.043 0.000 0.873 553 Q CB 0.808 29.572 28.738 0.044 0.000 1.306 553 Q HN 0.036 nan 8.270 nan 0.000 0.447 554 P HA 0.064 nan 4.420 nan 0.000 0.269 554 P C -0.777 176.509 177.300 -0.022 0.000 1.215 554 P CA 0.408 63.506 63.100 -0.004 0.000 0.780 554 P CB 0.736 32.439 31.700 0.005 0.000 0.898 555 I N 2.875 123.396 120.570 -0.082 0.000 2.410 555 I HA 0.361 4.531 4.170 0.000 0.000 0.286 555 I C 0.864 176.930 176.117 -0.085 0.000 1.009 555 I CA -0.601 60.618 61.300 -0.135 0.000 1.111 555 I CB 1.483 39.199 38.000 -0.474 0.000 1.262 555 I HN 0.213 nan 8.210 nan 0.000 0.443 556 R N 4.302 124.811 120.500 0.015 0.000 2.960 556 R HA 0.513 4.853 4.340 0.000 0.000 0.249 556 R C -0.027 176.328 176.300 0.091 0.000 1.192 556 R CA -1.083 55.039 56.100 0.036 0.000 1.035 556 R CB 0.840 31.163 30.300 0.037 0.000 1.234 556 R HN 0.540 nan 8.270 nan 0.000 0.493 557 N N 0.215 118.964 118.700 0.082 0.000 2.747 557 N HA -0.175 4.565 4.740 0.000 0.000 0.249 557 N C -0.737 174.865 175.510 0.153 0.000 1.107 557 N CA 0.737 53.849 53.050 0.103 0.000 0.707 557 N CB -1.131 37.413 38.487 0.095 0.000 1.054 557 N HN 0.493 nan 8.380 nan 0.000 0.555 558 I N 1.065 121.726 120.570 0.151 0.000 2.517 558 I HA 0.060 4.230 4.170 0.000 0.000 0.285 558 I C 0.565 176.801 176.117 0.197 0.000 1.106 558 I CA 0.078 61.504 61.300 0.210 0.000 1.402 558 I CB 0.775 38.878 38.000 0.172 0.000 1.399 558 I HN -0.212 nan 8.210 nan 0.000 0.535 559 V N 7.749 127.804 119.914 0.234 0.000 2.488 559 V HA 0.265 4.385 4.120 0.000 0.000 0.293 559 V C -0.519 175.734 176.094 0.266 0.000 1.027 559 V CA -0.645 61.779 62.300 0.207 0.000 0.862 559 V CB 1.479 33.388 31.823 0.142 0.000 1.008 559 V HN 0.390 nan 8.190 nan 0.000 0.428 560 F N 4.281 124.294 119.950 0.106 0.000 2.404 560 F HA 0.614 5.141 4.527 0.000 0.000 0.345 560 F C 0.345 176.213 175.800 0.113 0.000 1.110 560 F CA 0.297 58.362 58.000 0.107 0.000 1.130 560 F CB 1.064 40.108 39.000 0.074 0.000 1.129 560 F HN 0.516 nan 8.300 nan 0.000 0.500 561 Q N 2.548 122.109 119.800 -0.398 0.000 2.496 561 Q HA 0.692 5.032 4.340 0.000 0.000 0.286 561 Q C -1.308 174.436 176.000 -0.426 0.000 1.103 561 Q CA -1.251 54.396 55.803 -0.260 0.000 0.813 561 Q CB 2.562 31.232 28.738 -0.114 0.000 1.444 561 Q HN 0.667 nan 8.270 nan 0.000 0.443 562 S N -0.772 114.833 115.700 -0.157 0.000 2.588 562 S HA 0.840 5.310 4.470 0.000 0.000 0.269 562 S C -1.920 172.682 174.600 0.002 0.000 1.157 562 S CA -0.629 57.537 58.200 -0.056 0.000 0.824 562 S CB 1.974 65.209 63.200 0.059 0.000 1.126 562 S HN 0.672 nan 8.310 nan 0.000 0.464 563 A N 1.064 123.907 122.820 0.038 0.000 2.520 563 A HA 0.853 5.173 4.320 0.000 0.000 0.298 563 A C -1.005 176.608 177.584 0.048 0.000 1.051 563 A CA -0.709 51.345 52.037 0.029 0.000 0.690 563 A CB 1.129 20.135 19.000 0.009 0.000 1.281 563 A HN 1.426 nan 8.150 nan 0.000 0.402 564 V N -0.894 119.038 119.914 0.031 0.000 3.102 564 V HA 0.882 5.002 4.120 0.000 0.000 0.312 564 V C -2.858 173.245 176.094 0.015 0.000 1.135 564 V CA -2.390 59.925 62.300 0.024 0.000 1.022 564 V CB 0.951 32.779 31.823 0.007 0.000 1.056 564 V HN 0.712 nan 8.190 nan 0.000 0.436 565 P HA 0.171 nan 4.420 nan 0.000 0.267 565 P C 0.447 177.751 177.300 0.006 0.000 1.201 565 P CA -0.126 62.979 63.100 0.009 0.000 0.775 565 P CB 0.584 32.288 31.700 0.007 0.000 0.854 566 K N 1.906 122.309 120.400 0.005 0.000 2.097 566 K HA -0.145 4.175 4.320 0.000 0.000 0.206 566 K C 1.408 178.011 176.600 0.004 0.000 1.049 566 K CA 1.833 58.123 56.287 0.005 0.000 0.933 566 K CB -1.092 31.411 32.500 0.004 0.000 0.717 566 K HN 0.248 nan 8.250 nan 0.000 0.442 567 V N -0.431 119.485 119.914 0.002 0.000 2.380 567 V HA -0.184 3.936 4.120 0.000 0.000 0.251 567 V C 1.512 177.609 176.094 0.006 0.000 1.063 567 V CA 1.594 63.895 62.300 0.001 0.000 1.055 567 V CB -0.980 30.840 31.823 -0.004 0.000 0.657 567 V HN 0.253 nan 8.190 nan 0.000 0.455 568 M N -0.293 119.311 119.600 0.008 0.000 2.513 568 M HA 0.484 4.964 4.480 0.000 0.000 0.291 568 M C -0.092 176.216 176.300 0.014 0.000 1.190 568 M CA -0.339 54.971 55.300 0.016 0.000 0.960 568 M CB 1.376 33.985 32.600 0.015 0.000 1.517 568 M HN -0.007 nan 8.290 nan 0.000 0.499 569 K N 0.828 121.239 120.400 0.018 0.000 2.443 569 K HA 0.635 4.955 4.320 0.000 0.000 0.252 569 K C -2.049 174.555 176.600 0.008 0.000 0.933 569 K CA -0.555 55.740 56.287 0.013 0.000 0.792 569 K CB 2.538 35.046 32.500 0.014 0.000 1.185 569 K HN 0.547 nan 8.250 nan 0.000 0.425 570 V N 3.217 123.135 119.914 0.007 0.000 2.715 570 V HA 0.662 4.782 4.120 0.000 0.000 0.310 570 V C -1.531 174.567 176.094 0.007 0.000 1.054 570 V CA -0.455 61.848 62.300 0.004 0.000 0.928 570 V CB 1.816 33.649 31.823 0.017 0.000 1.007 570 V HN 0.797 nan 8.190 nan 0.000 0.437 571 K N 5.057 125.458 120.400 0.002 0.000 2.535 571 K HA 0.651 4.971 4.320 0.000 0.000 0.250 571 K C -2.098 174.508 176.600 0.009 0.000 0.948 571 K CA -0.302 55.988 56.287 0.006 0.000 0.796 571 K CB 1.559 34.059 32.500 -0.000 0.000 1.216 571 K HN 0.583 nan 8.250 nan 0.000 0.432 572 L N 3.898 125.136 121.223 0.025 0.000 2.307 572 L HA 0.485 4.825 4.340 0.000 0.000 0.284 572 L C 0.015 176.903 176.870 0.030 0.000 1.023 572 L CA -0.582 54.283 54.840 0.041 0.000 0.810 572 L CB 1.728 43.835 42.059 0.080 0.000 1.231 572 L HN 0.562 nan 8.230 nan 0.000 0.423 573 Q N 3.092 122.905 119.800 0.021 0.000 2.260 573 Q HA 0.397 4.737 4.340 0.000 0.000 0.242 573 Q C -2.241 173.775 176.000 0.027 0.000 0.932 573 Q CA -2.133 53.679 55.803 0.016 0.000 0.891 573 Q CB 0.535 29.274 28.738 0.001 0.000 1.222 573 Q HN 0.274 nan 8.270 nan 0.000 0.453 574 P HA 0.020 nan 4.420 nan 0.000 0.264 574 P C -2.195 175.120 177.300 0.025 0.000 1.183 574 P CA -0.420 62.698 63.100 0.029 0.000 0.763 574 P CB -0.134 31.579 31.700 0.021 0.000 0.807 575 P HA 0.057 nan 4.420 nan 0.000 0.278 575 P C 0.636 177.945 177.300 0.014 0.000 1.266 575 P CA -0.291 62.824 63.100 0.025 0.000 0.807 575 P CB 0.724 32.450 31.700 0.044 0.000 1.094 576 S N -0.800 114.902 115.700 0.003 0.000 2.500 576 S HA 0.155 4.625 4.470 0.000 0.000 0.239 576 S C 0.933 175.537 174.600 0.007 0.000 0.989 576 S CA 0.784 58.983 58.200 -0.002 0.000 0.951 576 S CB -0.999 62.192 63.200 -0.014 0.000 0.759 576 S HN 0.906 nan 8.310 nan 0.000 0.523 577 G N -1.567 107.243 108.800 0.017 0.000 2.349 577 G HA2 0.444 4.404 3.960 0.000 0.000 0.294 577 G HA3 0.444 4.404 3.960 0.000 0.000 0.294 577 G C -0.387 174.534 174.900 0.035 0.000 1.380 577 G CA -0.002 45.111 45.100 0.022 0.000 0.811 577 G HN 0.075 nan 8.290 nan 0.000 0.519 578 T N -0.478 114.098 114.554 0.036 0.000 3.087 578 T HA 0.335 4.685 4.350 0.000 0.000 0.283 578 T C 0.117 174.840 174.700 0.038 0.000 0.956 578 T CA 0.676 62.806 62.100 0.049 0.000 0.894 578 T CB 0.224 69.121 68.868 0.048 0.000 1.160 578 T HN 0.845 nan 8.240 nan 0.000 0.532 579 E N 0.814 121.025 120.200 0.018 0.000 2.390 579 E HA 0.657 5.007 4.350 0.000 0.000 0.277 579 E C -1.754 174.834 176.600 -0.020 0.000 0.939 579 E CA -1.057 55.338 56.400 -0.008 0.000 0.769 579 E CB 1.490 31.191 29.700 0.001 0.000 1.251 579 E HN 0.045 nan 8.360 nan 0.000 0.450 580 L N 1.858 123.046 121.223 -0.058 0.000 2.342 580 L HA 0.583 4.923 4.340 0.000 0.000 0.271 580 L C -2.168 174.683 176.870 -0.032 0.000 1.008 580 L CA -2.232 52.581 54.840 -0.044 0.000 0.818 580 L CB 1.949 43.963 42.059 -0.075 0.000 1.296 580 L HN 0.541 nan 8.230 nan 0.000 0.427 581 P HA 0.187 nan 4.420 nan 0.000 0.289 581 P C -1.070 176.247 177.300 0.029 0.000 1.299 581 P CA -0.548 62.560 63.100 0.013 0.000 0.766 581 P CB 0.627 32.340 31.700 0.021 0.000 1.226 582 A N 0.214 123.057 122.820 0.040 0.000 2.366 582 A HA 0.298 4.618 4.320 0.000 0.000 0.272 582 A C 0.082 177.739 177.584 0.122 0.000 1.135 582 A CA -0.639 51.441 52.037 0.070 0.000 0.804 582 A CB -0.856 18.172 19.000 0.046 0.000 1.064 582 A HN 0.570 nan 8.150 nan 0.000 0.499 583 F N 3.418 123.364 119.950 -0.007 0.000 2.623 583 F HA -0.035 4.492 4.527 0.000 0.000 0.381 583 F C 0.632 176.429 175.800 -0.004 0.000 1.081 583 F CA 0.926 58.925 58.000 -0.003 0.000 1.293 583 F CB 0.398 39.399 39.000 0.003 0.000 1.006 583 F HN 0.677 nan 8.300 nan 0.000 0.578 584 N N 7.595 125.988 118.700 -0.512 0.000 2.519 584 N HA 0.244 4.984 4.740 0.000 0.000 0.291 584 N C -2.236 172.911 175.510 -0.606 0.000 1.107 584 N CA -1.487 51.239 53.050 -0.540 0.000 0.904 584 N CB 2.085 40.446 38.487 -0.209 0.000 1.500 584 N HN 0.222 nan 8.380 nan 0.000 0.510 585 P HA -0.102 nan 4.420 nan 0.000 0.215 585 P C 1.357 178.555 177.300 -0.171 0.000 1.163 585 P CA 1.326 64.194 63.100 -0.386 0.000 0.894 585 P CB 0.580 32.117 31.700 -0.271 0.000 0.791 586 I N -1.560 118.911 120.570 -0.164 0.000 2.315 586 I HA -0.082 4.088 4.170 0.000 0.000 0.233 586 I C 0.563 176.585 176.117 -0.158 0.000 1.067 586 I CA 0.217 61.434 61.300 -0.139 0.000 1.376 586 I CB -0.962 36.965 38.000 -0.122 0.000 1.143 586 I HN -0.330 nan 8.210 nan 0.000 0.421 587 V N 3.417 123.253 119.914 -0.129 0.000 2.717 587 V HA -0.200 3.920 4.120 0.000 0.000 0.302 587 V C 0.566 176.630 176.094 -0.050 0.000 1.097 587 V CA 0.524 62.768 62.300 -0.093 0.000 1.262 587 V CB -1.111 30.683 31.823 -0.048 0.000 0.846 587 V HN 0.257 nan 8.190 nan 0.000 0.485 588 H N 6.305 125.377 119.070 0.004 0.000 3.140 588 H HA 0.039 4.595 4.556 0.000 0.000 0.316 588 H C -1.737 173.607 175.328 0.026 0.000 0.986 588 H CA -0.872 55.185 56.048 0.015 0.000 1.397 588 H CB 0.365 30.131 29.762 0.006 0.000 1.377 588 H HN 0.544 nan 8.280 nan 0.000 0.585 589 P HA 0.030 nan 4.420 nan 0.000 0.282 589 P C 0.102 177.457 177.300 0.091 0.000 1.262 589 P CA -0.396 62.782 63.100 0.130 0.000 0.773 589 P CB 0.844 32.630 31.700 0.143 0.000 0.879 590 S N 1.847 117.590 115.700 0.073 0.000 2.568 590 S HA 0.436 4.906 4.470 0.000 0.000 0.282 590 S C -0.093 174.528 174.600 0.035 0.000 1.338 590 S CA -0.041 58.186 58.200 0.044 0.000 1.045 590 S CB -0.396 62.826 63.200 0.036 0.000 0.873 590 S HN 0.669 nan 8.310 nan 0.000 0.516 591 A N 4.312 127.141 122.820 0.015 0.000 2.427 591 A HA 0.613 4.933 4.320 0.000 0.000 0.298 591 A C -0.593 176.988 177.584 -0.005 0.000 1.036 591 A CA -0.785 51.254 52.037 0.003 0.000 0.701 591 A CB 0.881 19.871 19.000 -0.016 0.000 1.250 591 A HN 1.002 nan 8.150 nan 0.000 0.412 592 I N 1.451 122.023 120.570 0.002 0.000 2.353 592 I HA 0.680 4.850 4.170 0.000 0.000 0.293 592 I C -0.377 175.717 176.117 -0.038 0.000 0.992 592 I CA 0.345 61.641 61.300 -0.006 0.000 1.268 592 I CB 1.542 39.554 38.000 0.020 0.000 1.387 592 I HN 0.481 nan 8.210 nan 0.000 0.478 593 T N 6.606 121.133 114.554 -0.045 0.000 2.888 593 T HA 0.434 4.784 4.350 0.000 0.000 0.284 593 T C -1.000 173.670 174.700 -0.050 0.000 1.017 593 T CA -0.454 61.605 62.100 -0.068 0.000 1.022 593 T CB 1.367 70.187 68.868 -0.081 0.000 1.013 593 T HN 0.745 nan 8.240 nan 0.000 0.465 594 Q N 1.758 121.522 119.800 -0.061 0.000 2.295 594 Q HA 0.556 4.897 4.340 0.000 0.000 0.268 594 Q C -1.909 174.059 176.000 -0.053 0.000 1.010 594 Q CA -0.606 55.176 55.803 -0.036 0.000 0.856 594 Q CB 1.776 30.510 28.738 -0.005 0.000 1.349 594 Q HN 0.454 nan 8.270 nan 0.000 0.412 595 V N 4.671 124.562 119.914 -0.039 0.000 2.509 595 V HA 0.475 4.595 4.120 0.000 0.000 0.284 595 V C -0.318 175.749 176.094 -0.045 0.000 1.047 595 V CA -0.515 61.752 62.300 -0.055 0.000 0.952 595 V CB 1.382 33.176 31.823 -0.047 0.000 0.988 595 V HN 0.749 nan 8.190 nan 0.000 0.469 596 L N 6.394 127.568 121.223 -0.082 0.000 2.381 596 L HA 0.660 5.000 4.340 0.000 0.000 0.274 596 L C -1.319 175.492 176.870 -0.097 0.000 0.988 596 L CA -0.383 54.412 54.840 -0.076 0.000 0.824 596 L CB 1.455 43.441 42.059 -0.120 0.000 1.263 596 L HN 0.526 nan 8.230 nan 0.000 0.410 597 L N 5.700 126.880 121.223 -0.072 0.000 2.334 597 L HA 0.567 4.907 4.340 0.000 0.000 0.276 597 L C -0.897 175.922 176.870 -0.085 0.000 1.014 597 L CA -0.599 54.187 54.840 -0.090 0.000 0.815 597 L CB 2.110 44.132 42.059 -0.062 0.000 1.268 597 L HN 0.570 nan 8.230 nan 0.000 0.428 598 L N 2.786 123.931 121.223 -0.130 0.000 2.372 598 L HA 0.628 4.968 4.340 0.000 0.000 0.273 598 L C -0.411 176.445 176.870 -0.024 0.000 0.989 598 L CA -0.412 54.368 54.840 -0.100 0.000 0.841 598 L CB 1.747 43.692 42.059 -0.190 0.000 1.225 598 L HN 0.739 nan 8.230 nan 0.000 0.414 599 A N 2.949 125.791 122.820 0.036 0.000 2.260 599 A HA 0.482 4.802 4.320 0.000 0.000 0.312 599 A C -0.294 177.368 177.584 0.129 0.000 1.321 599 A CA -0.388 51.704 52.037 0.092 0.000 0.928 599 A CB 0.246 19.276 19.000 0.051 0.000 1.158 599 A HN 0.641 nan 8.150 nan 0.000 0.542 600 N N 3.765 122.596 118.700 0.219 0.000 2.813 600 N HA 0.324 5.064 4.740 0.000 0.000 0.282 600 N C -2.334 173.208 175.510 0.052 0.000 1.748 600 N CA -2.008 51.120 53.050 0.130 0.000 0.860 600 N CB 1.152 39.732 38.487 0.155 0.000 1.204 600 N HN 0.196 nan 8.380 nan 0.000 0.490 601 P HA -0.090 nan 4.420 nan 0.000 0.220 601 P C 0.925 178.209 177.300 -0.026 0.000 1.148 601 P CA 1.057 64.164 63.100 0.011 0.000 0.803 601 P CB 0.430 32.141 31.700 0.017 0.000 0.782 602 Q N -0.675 119.106 119.800 -0.031 0.000 2.472 602 Q HA -0.003 4.337 4.340 0.000 0.000 0.208 602 Q C 0.416 176.367 176.000 -0.081 0.000 0.958 602 Q CA 0.466 56.242 55.803 -0.046 0.000 0.932 602 Q CB -0.365 28.353 28.738 -0.035 0.000 1.007 602 Q HN 0.109 nan 8.270 nan 0.000 0.508 603 K N 0.956 121.284 120.400 -0.121 0.000 3.035 603 K HA -0.205 4.115 4.320 0.000 0.000 0.262 603 K C -0.417 176.085 176.600 -0.164 0.000 1.024 603 K CA 0.498 56.661 56.287 -0.207 0.000 0.748 603 K CB -1.466 30.906 32.500 -0.213 0.000 1.247 603 K HN 0.357 nan 8.250 nan 0.000 0.482 604 E N 0.554 120.688 120.200 -0.111 0.000 2.392 604 E HA 0.086 4.436 4.350 0.000 0.000 0.259 604 E C 0.114 176.662 176.600 -0.088 0.000 1.108 604 E CA -0.486 55.866 56.400 -0.080 0.000 0.916 604 E CB 0.524 30.196 29.700 -0.046 0.000 0.989 604 E HN 0.094 nan 8.360 nan 0.000 0.432 605 K N 1.162 121.528 120.400 -0.056 0.000 2.489 605 K HA 0.024 4.344 4.320 0.000 0.000 0.278 605 K C -1.340 175.250 176.600 -0.016 0.000 1.000 605 K CA 0.067 56.336 56.287 -0.030 0.000 1.012 605 K CB 0.481 32.979 32.500 -0.003 0.000 0.903 605 K HN 0.155 nan 8.250 nan 0.000 0.485 606 V N 6.539 126.452 119.914 -0.003 0.000 2.364 606 V HA 0.371 4.491 4.120 0.000 0.000 0.272 606 V C 0.093 176.206 176.094 0.032 0.000 1.036 606 V CA -0.533 61.728 62.300 -0.065 0.000 0.880 606 V CB 0.900 32.577 31.823 -0.244 0.000 0.991 606 V HN 0.689 nan 8.190 nan 0.000 0.460 607 R N 4.267 124.788 120.500 0.035 0.000 2.360 607 R HA 0.610 4.950 4.340 0.000 0.000 0.318 607 R C -0.981 175.401 176.300 0.136 0.000 0.950 607 R CA -0.557 55.625 56.100 0.136 0.000 0.837 607 R CB 1.979 32.340 30.300 0.103 0.000 1.165 607 R HN 0.656 nan 8.270 nan 0.000 0.458 608 L N 2.451 123.849 121.223 0.292 0.000 2.334 608 L HA 0.578 4.918 4.340 0.000 0.000 0.275 608 L C -0.617 176.418 176.870 0.275 0.000 1.036 608 L CA -0.707 54.314 54.840 0.302 0.000 0.807 608 L CB 1.205 43.593 42.059 0.549 0.000 1.231 608 L HN 0.466 nan 8.230 nan 0.000 0.438 609 R N 2.796 123.407 120.500 0.186 0.000 2.437 609 R HA 0.418 4.758 4.340 0.000 0.000 0.310 609 R C -1.538 174.816 176.300 0.090 0.000 0.955 609 R CA -0.410 55.747 56.100 0.095 0.000 0.851 609 R CB 1.111 31.423 30.300 0.020 0.000 1.161 609 R HN 0.586 nan 8.270 nan 0.000 0.446 610 Y N 0.198 120.508 120.300 0.018 0.000 2.528 610 Y HA 0.689 5.239 4.550 0.000 0.000 0.335 610 Y C -0.953 174.860 175.900 -0.144 0.000 1.093 610 Y CA -1.138 56.873 58.100 -0.149 0.000 1.134 610 Y CB 1.518 39.898 38.460 -0.133 0.000 1.253 610 Y HN 0.306 nan 8.280 nan 0.000 0.478 611 K N 2.808 123.140 120.400 -0.113 0.000 2.507 611 K HA 0.602 4.922 4.320 0.000 0.000 0.251 611 K C -2.438 174.187 176.600 0.041 0.000 0.943 611 K CA -0.933 55.322 56.287 -0.053 0.000 0.794 611 K CB 1.901 34.360 32.500 -0.069 0.000 1.188 611 K HN 0.813 nan 8.250 nan 0.000 0.428 612 L N 2.853 124.186 121.223 0.183 0.000 2.446 612 L HA 0.467 4.807 4.340 0.000 0.000 0.268 612 L C -1.422 175.625 176.870 0.295 0.000 0.975 612 L CA 0.141 55.148 54.840 0.278 0.000 0.848 612 L CB 2.090 44.312 42.059 0.272 0.000 1.225 612 L HN 0.521 nan 8.230 nan 0.000 0.410 613 T N 5.754 120.489 114.554 0.303 0.000 2.824 613 T HA 0.828 5.178 4.350 0.000 0.000 0.280 613 T C -0.959 174.006 174.700 0.441 0.000 0.995 613 T CA -0.016 62.245 62.100 0.268 0.000 1.009 613 T CB 0.773 69.739 68.868 0.162 0.000 0.955 613 T HN 0.507 nan 8.240 nan 0.000 0.452 614 F N -0.675 119.383 119.950 0.180 0.000 2.773 614 F HA 0.700 5.227 4.527 0.000 0.000 0.314 614 F C -0.838 175.055 175.800 0.154 0.000 1.160 614 F CA -1.283 56.797 58.000 0.133 0.000 0.920 614 F CB 0.800 39.847 39.000 0.079 0.000 1.323 614 F HN 0.490 nan 8.300 nan 0.000 0.457 615 T N 0.322 115.040 114.554 0.274 0.000 2.807 615 T HA 0.638 4.989 4.350 0.000 0.000 0.279 615 T C -0.848 173.990 174.700 0.229 0.000 0.993 615 T CA -0.527 61.669 62.100 0.160 0.000 0.970 615 T CB 1.726 70.644 68.868 0.083 0.000 0.950 615 T HN 0.954 nan 8.240 nan 0.000 0.441 616 M N 3.260 122.984 119.600 0.206 0.000 1.986 616 M HA 0.423 4.903 4.480 0.000 0.000 0.247 616 M C 0.608 176.970 176.300 0.103 0.000 0.851 616 M CA -0.229 55.175 55.300 0.175 0.000 0.785 616 M CB 0.339 33.086 32.600 0.245 0.000 1.554 616 M HN 1.215 nan 8.290 nan 0.000 0.361 617 G N 3.257 112.096 108.800 0.065 0.000 2.696 617 G HA2 -0.228 3.732 3.960 0.000 0.000 0.342 617 G HA3 -0.228 3.732 3.960 0.000 0.000 0.342 617 G C 0.151 175.065 174.900 0.023 0.000 0.100 617 G CA 0.762 45.884 45.100 0.037 0.000 1.213 617 G HN 0.967 nan 8.290 nan 0.000 0.552 618 D N -0.188 120.215 120.400 0.005 0.000 3.028 618 D HA -0.177 4.463 4.640 0.000 0.000 0.207 618 D C 0.480 176.755 176.300 -0.041 0.000 1.100 618 D CA 2.094 56.084 54.000 -0.016 0.000 0.995 618 D CB -1.013 39.781 40.800 -0.009 0.000 1.108 618 D HN 0.901 nan 8.370 nan 0.000 0.421 619 Q N -0.422 119.354 119.800 -0.040 0.000 2.285 619 Q HA 0.585 4.925 4.340 0.000 0.000 0.269 619 Q C -1.249 174.647 176.000 -0.173 0.000 1.030 619 Q CA -0.222 55.505 55.803 -0.127 0.000 0.788 619 Q CB 2.005 30.726 28.738 -0.028 0.000 1.266 619 Q HN -0.028 nan 8.270 nan 0.000 0.438 620 T N 2.905 117.241 114.554 -0.363 0.000 2.885 620 T HA 0.669 5.019 4.350 0.000 0.000 0.285 620 T C -1.443 172.880 174.700 -0.628 0.000 1.019 620 T CA -0.273 61.640 62.100 -0.312 0.000 1.010 620 T CB 0.550 69.311 68.868 -0.179 0.000 1.022 620 T HN 0.392 nan 8.240 nan 0.000 0.466 621 Y N 1.430 121.505 120.300 -0.374 0.000 2.457 621 Y HA 0.464 5.014 4.550 0.000 0.000 0.343 621 Y C 0.320 176.090 175.900 -0.218 0.000 0.994 621 Y CA -0.975 56.879 58.100 -0.410 0.000 1.031 621 Y CB 1.859 39.711 38.460 -1.015 0.000 1.246 621 Y HN 0.481 nan 8.280 nan 0.000 0.449 622 N N 3.180 121.909 118.700 0.048 0.000 2.675 622 N HA 0.138 4.878 4.740 0.000 0.000 0.254 622 N C -1.337 174.237 175.510 0.106 0.000 1.224 622 N CA -0.313 52.778 53.050 0.067 0.000 0.777 622 N CB 1.346 39.844 38.487 0.018 0.000 1.256 622 N HN 0.707 nan 8.380 nan 0.000 0.531 623 E N 1.216 121.517 120.200 0.168 0.000 2.280 623 E HA 0.505 4.855 4.350 0.000 0.000 0.261 623 E C -0.032 176.604 176.600 0.060 0.000 1.088 623 E CA -0.305 56.210 56.400 0.191 0.000 0.915 623 E CB 2.102 32.007 29.700 0.342 0.000 1.141 623 E HN 0.359 nan 8.360 nan 0.000 0.433 624 M N 0.239 119.817 119.600 -0.036 0.000 2.371 624 M HA 0.515 4.995 4.480 0.000 0.000 0.287 624 M C -0.442 175.593 176.300 -0.442 0.000 1.149 624 M CA -0.495 54.629 55.300 -0.293 0.000 0.929 624 M CB 2.706 35.212 32.600 -0.157 0.000 1.683 624 M HN 0.671 nan 8.290 nan 0.000 0.470 625 G N 1.233 109.417 108.800 -1.026 0.000 2.645 625 G HA2 0.652 4.612 3.960 0.000 0.000 0.292 625 G HA3 0.652 4.612 3.960 0.000 0.000 0.292 625 G C -2.218 172.473 174.900 -0.349 0.000 1.415 625 G CA -0.449 44.277 45.100 -0.622 0.000 0.785 625 G HN 0.533 nan 8.290 nan 0.000 0.483 626 D N -0.825 119.612 120.400 0.062 0.000 2.340 626 D HA 0.648 5.288 4.640 0.000 0.000 0.240 626 D C -0.699 175.764 176.300 0.273 0.000 1.001 626 D CA -0.198 53.900 54.000 0.165 0.000 0.888 626 D CB 2.443 43.305 40.800 0.105 0.000 1.310 626 D HN 0.201 nan 8.370 nan 0.000 0.474 627 V N 1.151 121.249 119.914 0.307 0.000 2.623 627 V HA 0.228 4.348 4.120 0.000 0.000 0.304 627 V C -0.437 175.884 176.094 0.378 0.000 1.054 627 V CA -0.587 61.870 62.300 0.261 0.000 0.882 627 V CB 1.982 33.975 31.823 0.282 0.000 1.002 627 V HN 0.494 nan 8.190 nan 0.000 0.424 628 D N 1.651 122.179 120.400 0.214 0.000 2.473 628 D HA 0.077 4.717 4.640 0.000 0.000 0.230 628 D C 0.681 177.104 176.300 0.205 0.000 1.097 628 D CA -0.161 54.012 54.000 0.289 0.000 0.861 628 D CB 0.299 41.203 40.800 0.173 0.000 1.114 628 D HN 0.532 nan 8.370 nan 0.000 0.500 629 Q N 0.584 120.356 119.800 -0.048 0.000 3.107 629 Q HA 0.214 4.554 4.340 0.000 0.000 0.268 629 Q C -1.074 174.782 176.000 -0.240 0.000 1.382 629 Q CA 0.201 55.954 55.803 -0.084 0.000 0.927 629 Q CB -0.403 28.294 28.738 -0.068 0.000 1.755 629 Q HN 0.216 nan 8.270 nan 0.000 0.545 630 F N 0.249 120.223 119.950 0.039 0.000 2.483 630 F HA 0.469 4.996 4.527 0.000 0.000 0.329 630 F C -1.677 174.042 175.800 -0.135 0.000 1.064 630 F CA -3.068 54.845 58.000 -0.144 0.000 0.986 630 F CB 0.470 39.485 39.000 0.024 0.000 1.218 630 F HN 0.159 nan 8.300 nan 0.000 0.484 631 P HA 0.058 nan 4.420 nan 0.000 0.265 631 P C -2.024 175.346 177.300 0.118 0.000 1.187 631 P CA -0.545 62.591 63.100 0.061 0.000 0.766 631 P CB 0.107 31.862 31.700 0.092 0.000 0.820 632 P HA -0.237 nan 4.420 nan 0.000 0.233 632 P C -1.229 175.908 177.300 -0.271 0.000 1.100 632 P CA 2.561 65.599 63.100 -0.102 0.000 1.009 632 P CB -1.415 30.229 31.700 -0.094 0.000 0.759 633 P HA 0.095 nan 4.420 nan 0.000 0.276 633 P C 0.553 177.388 177.300 -0.776 0.000 1.585 633 P CA 0.167 62.646 63.100 -1.034 0.000 1.162 633 P CB 0.075 30.233 31.700 -2.570 0.000 1.556 634 E N -0.652 119.297 120.200 -0.417 0.000 2.448 634 E HA -0.123 4.227 4.350 0.000 0.000 0.203 634 E C 0.646 177.150 176.600 -0.159 0.000 1.046 634 E CA 1.030 57.282 56.400 -0.248 0.000 0.871 634 E CB -1.076 28.528 29.700 -0.160 0.000 0.790 634 E HN 0.079 nan 8.360 nan 0.000 0.545 635 T N 0.432 114.897 114.554 -0.149 0.000 3.023 635 T HA 0.070 4.420 4.350 0.000 0.000 0.253 635 T C 0.221 174.990 174.700 0.116 0.000 1.038 635 T CA 0.126 62.219 62.100 -0.012 0.000 0.962 635 T CB -0.132 68.740 68.868 0.006 0.000 1.018 635 T HN 0.519 nan 8.240 nan 0.000 0.521 636 W N 0.433 121.724 121.300 -0.016 0.000 3.325 636 W HA 0.618 5.278 4.660 0.000 0.000 0.370 636 W C 0.920 177.440 176.519 0.002 0.000 1.169 636 W CA -1.176 56.163 57.345 -0.010 0.000 1.874 636 W CB -0.808 28.639 29.460 -0.023 0.000 1.076 636 W HN 0.054 nan 8.180 nan 0.000 0.684 637 G N 0.101 109.056 108.800 0.259 0.000 3.126 637 G HA2 0.101 4.061 3.960 0.000 0.000 0.224 637 G HA3 0.101 4.061 3.960 0.000 0.000 0.224 637 G C 0.782 175.746 174.900 0.107 0.000 1.142 637 G CA 0.506 45.704 45.100 0.162 0.000 0.759 637 G HN 0.189 nan 8.290 nan 0.000 0.550 638 S N -0.089 115.678 115.700 0.110 0.000 2.578 638 S HA 0.334 4.804 4.470 0.000 0.000 0.228 638 S C 1.017 175.666 174.600 0.080 0.000 1.022 638 S CA -0.546 57.699 58.200 0.076 0.000 0.967 638 S CB 0.488 63.721 63.200 0.055 0.000 0.914 638 S HN 0.181 nan 8.310 nan 0.000 0.515 639 L N 0.000 121.288 121.223 0.108 0.000 2.949 639 L HA 0.000 4.340 4.340 0.000 0.000 0.249 639 L CA 0.000 54.901 54.840 0.101 0.000 0.813 639 L CB 0.000 42.134 42.059 0.126 0.000 0.961 639 L HN 0.000 nan 8.230 nan 0.000 0.502