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 2dwy_1_D DATA FIRST_RESID 511 DATA SEQUENCE NILPVTVYDQ HGFRILFHFA RDPLPGRSDV LVVVVSMLST APQPIRNIVF DATA SEQUENCE QSAVPKVMKV KLQPPSGTEL PAFNPIVHPS AITQVLLLAN PQKEKVRLRY DATA SEQUENCE KLTFTMGDQT YNEMGDVDQF PPPETWGSL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 511 N C 0.000 175.543 175.510 0.054 0.000 1.280 511 N CA 0.000 53.075 53.050 0.041 0.000 0.885 511 N CB 0.000 38.511 38.487 0.040 0.000 1.341 512 I N 3.378 123.991 120.570 0.072 0.000 2.281 512 I HA 0.274 4.444 4.170 0.000 0.000 0.293 512 I C 0.066 176.256 176.117 0.122 0.000 1.085 512 I CA -0.141 61.224 61.300 0.107 0.000 1.257 512 I CB 0.538 38.614 38.000 0.126 0.000 1.430 512 I HN 0.011 nan 8.210 nan 0.000 0.489 513 L N 7.706 128.988 121.223 0.098 0.000 2.399 513 L HA 0.462 4.802 4.340 0.000 0.000 0.265 513 L C -2.015 174.861 176.870 0.010 0.000 1.089 513 L CA -1.913 52.955 54.840 0.047 0.000 0.802 513 L CB 0.351 42.418 42.059 0.014 0.000 1.180 513 L HN 0.279 nan 8.230 nan 0.000 0.454 514 P HA 0.035 nan 4.420 nan 0.000 0.266 514 P C -0.977 176.144 177.300 -0.299 0.000 1.195 514 P CA -0.103 62.780 63.100 -0.361 0.000 0.768 514 P CB 0.563 31.959 31.700 -0.506 0.000 0.838 515 V N 3.425 123.111 119.914 -0.381 0.000 2.435 515 V HA 0.217 4.337 4.120 0.000 0.000 0.290 515 V C 0.422 176.296 176.094 -0.368 0.000 1.030 515 V CA -0.279 61.857 62.300 -0.274 0.000 0.881 515 V CB 1.585 33.303 31.823 -0.175 0.000 0.983 515 V HN 0.490 nan 8.190 nan 0.000 0.445 516 T N 4.271 118.657 114.554 -0.280 0.000 2.737 516 T HA 0.214 4.565 4.350 0.000 0.000 0.296 516 T C 0.945 175.473 174.700 -0.286 0.000 0.922 516 T CA 0.044 61.974 62.100 -0.284 0.000 1.079 516 T CB 1.179 69.921 68.868 -0.209 0.000 0.892 516 T HN 0.726 nan 8.240 nan 0.000 0.514 517 V N 2.127 121.817 119.914 -0.374 0.000 3.263 517 V HA 0.455 4.575 4.120 0.000 0.000 0.248 517 V C -0.079 175.980 176.094 -0.057 0.000 1.145 517 V CA 0.356 62.466 62.300 -0.317 0.000 1.107 517 V CB -0.297 31.088 31.823 -0.729 0.000 0.797 517 V HN 0.727 nan 8.190 nan 0.000 0.467 518 Y N 0.750 120.878 120.300 -0.287 0.000 2.401 518 Y HA 0.682 5.233 4.550 0.002 0.000 0.330 518 Y C -1.848 173.904 175.900 -0.247 0.000 1.071 518 Y CA -1.080 56.900 58.100 -0.201 0.000 1.049 518 Y CB 1.917 40.221 38.460 -0.260 0.000 1.239 518 Y HN 0.232 nan 8.280 nan 0.000 0.437 519 D N 4.757 124.749 120.400 -0.680 0.000 2.386 519 D HA 0.361 5.002 4.640 0.000 0.000 0.247 519 D C -1.646 174.283 176.300 -0.617 0.000 1.336 519 D CA -0.002 53.692 54.000 -0.509 0.000 0.976 519 D CB 1.238 41.856 40.800 -0.303 0.000 1.257 519 D HN 0.672 nan 8.370 nan 0.000 0.570 520 Q N 1.521 120.987 119.800 -0.557 0.000 2.438 520 Q HA 0.293 4.633 4.340 0.000 0.000 0.272 520 Q C -0.576 175.285 176.000 -0.231 0.000 0.994 520 Q CA -0.555 54.928 55.803 -0.534 0.000 0.887 520 Q CB 1.133 29.444 28.738 -0.712 0.000 1.432 520 Q HN 0.480 nan 8.270 nan 0.000 0.392 521 H N 1.287 120.357 119.070 0.000 0.000 2.861 521 H HA -0.242 4.315 4.556 0.001 0.000 0.289 521 H C 0.766 176.106 175.328 0.019 0.000 1.176 521 H CA 1.526 57.590 56.048 0.027 0.000 1.146 521 H CB -1.583 28.204 29.762 0.041 0.000 1.330 521 H HN 1.198 nan 8.280 nan 0.000 0.379 522 G N -0.068 108.755 108.800 0.037 0.000 2.168 522 G HA2 -0.341 3.619 3.960 0.000 0.000 0.263 522 G HA3 -0.341 3.619 3.960 0.000 0.000 0.263 522 G C 0.118 175.065 174.900 0.080 0.000 0.977 522 G CA 0.357 45.458 45.100 0.001 0.000 0.659 522 G HN 0.637 nan 8.290 nan 0.000 0.533 523 F N 1.636 121.548 119.950 -0.063 0.000 2.371 523 F HA 0.629 5.156 4.527 0.000 0.000 0.363 523 F C 0.669 176.455 175.800 -0.023 0.000 1.122 523 F CA -1.220 56.738 58.000 -0.070 0.000 1.129 523 F CB 0.471 39.404 39.000 -0.111 0.000 1.173 523 F HN -0.042 nan 8.300 nan 0.000 0.489 524 R N 7.332 127.816 120.500 -0.027 0.000 2.437 524 R HA 0.542 4.882 4.340 0.000 0.000 0.310 524 R C -1.191 174.917 176.300 -0.321 0.000 0.955 524 R CA -0.767 55.218 56.100 -0.193 0.000 0.851 524 R CB 2.356 32.577 30.300 -0.132 0.000 1.161 524 R HN 0.650 nan 8.270 nan 0.000 0.446 525 I N 4.662 125.000 120.570 -0.386 0.000 2.389 525 I HA 0.303 4.474 4.170 0.000 0.000 0.288 525 I C -0.906 174.991 176.117 -0.368 0.000 0.999 525 I CA -0.847 60.197 61.300 -0.427 0.000 1.129 525 I CB 1.455 39.085 38.000 -0.615 0.000 1.288 525 I HN 0.245 nan 8.210 nan 0.000 0.444 526 L N 6.228 127.272 121.223 -0.298 0.000 2.342 526 L HA 0.533 4.873 4.340 0.000 0.000 0.271 526 L C -0.712 176.012 176.870 -0.244 0.000 1.008 526 L CA -0.312 54.307 54.840 -0.368 0.000 0.818 526 L CB 1.295 43.095 42.059 -0.431 0.000 1.296 526 L HN 0.237 nan 8.230 nan 0.000 0.427 527 F N 1.962 121.547 119.950 -0.608 0.000 2.410 527 F HA 0.385 4.913 4.527 0.002 0.000 0.349 527 F C 0.438 175.620 175.800 -1.029 0.000 1.117 527 F CA -0.803 56.771 58.000 -0.711 0.000 1.104 527 F CB 0.505 39.042 39.000 -0.771 0.000 1.122 527 F HN 0.335 nan 8.300 nan 0.000 0.483 528 H N 4.581 123.356 119.070 -0.490 0.000 2.511 528 H HA 0.297 4.854 4.556 0.001 0.000 0.328 528 H C -0.861 174.175 175.328 -0.487 0.000 1.044 528 H CA -0.428 55.329 56.048 -0.485 0.000 1.212 528 H CB 1.219 30.832 29.762 -0.248 0.000 1.428 528 H HN 0.378 nan 8.280 nan 0.000 0.483 529 F N 1.680 121.632 119.950 0.004 0.000 2.408 529 F HA 0.559 5.086 4.527 -0.000 0.000 0.344 529 F C 0.598 176.359 175.800 -0.065 0.000 1.112 529 F CA -0.578 57.378 58.000 -0.073 0.000 1.096 529 F CB 1.405 40.347 39.000 -0.097 0.000 1.129 529 F HN 0.524 nan 8.300 nan 0.000 0.486 530 A N 3.390 126.258 122.820 0.080 0.000 2.583 530 A HA 0.862 5.183 4.320 0.000 0.000 0.289 530 A C -1.221 176.339 177.584 -0.040 0.000 1.151 530 A CA -1.143 50.903 52.037 0.015 0.000 0.695 530 A CB 1.873 20.871 19.000 -0.003 0.000 1.290 530 A HN 0.842 nan 8.150 nan 0.000 0.419 531 R N 0.464 120.951 120.500 -0.023 0.000 2.711 531 R HA 0.582 4.923 4.340 0.000 0.000 0.284 531 R C -1.025 175.269 176.300 -0.010 0.000 0.968 531 R CA -0.519 55.567 56.100 -0.024 0.000 0.924 531 R CB 1.183 31.489 30.300 0.010 0.000 1.162 531 R HN 0.559 nan 8.270 nan 0.000 0.465 532 D N 3.706 124.101 120.400 -0.008 0.000 2.662 532 D HA -0.038 4.602 4.640 0.000 0.000 0.237 532 D C -1.148 175.156 176.300 0.007 0.000 1.154 532 D CA -1.230 52.770 54.000 -0.000 0.000 0.861 532 D CB 1.068 41.872 40.800 0.007 0.000 1.146 532 D HN 0.451 nan 8.370 nan 0.000 0.518 533 P HA -0.015 nan 4.420 nan 0.000 0.233 533 P C 0.299 177.604 177.300 0.009 0.000 1.167 533 P CA 0.399 63.502 63.100 0.006 0.000 0.770 533 P CB 0.326 32.026 31.700 0.000 0.000 0.837 534 L N 0.538 121.766 121.223 0.008 0.000 2.375 534 L HA 0.408 4.748 4.340 0.000 0.000 0.268 534 L C -2.027 174.852 176.870 0.014 0.000 1.058 534 L CA -2.674 52.172 54.840 0.010 0.000 0.803 534 L CB -0.041 42.023 42.059 0.007 0.000 1.212 534 L HN -0.309 nan 8.230 nan 0.000 0.451 535 P HA 0.068 nan 4.420 nan 0.000 0.259 535 P C -0.248 177.064 177.300 0.021 0.000 1.163 535 P CA 0.353 63.464 63.100 0.018 0.000 0.760 535 P CB 0.429 32.138 31.700 0.015 0.000 0.762 536 G N 2.183 110.999 108.800 0.027 0.000 2.554 536 G HA2 0.427 4.387 3.960 0.000 0.000 0.306 536 G HA3 0.427 4.387 3.960 0.000 0.000 0.306 536 G C -1.421 173.505 174.900 0.043 0.000 1.320 536 G CA -0.868 44.251 45.100 0.032 0.000 0.800 536 G HN 0.255 nan 8.290 nan 0.000 0.481 537 R N 0.653 121.184 120.500 0.050 0.000 2.340 537 R HA 0.339 4.679 4.340 0.000 0.000 0.300 537 R C 1.047 177.401 176.300 0.089 0.000 1.069 537 R CA -0.202 55.934 56.100 0.059 0.000 0.984 537 R CB 1.175 31.510 30.300 0.057 0.000 1.003 537 R HN 0.495 nan 8.270 nan 0.000 0.459 538 S N 1.287 117.038 115.700 0.085 0.000 2.584 538 S HA -0.115 4.355 4.470 0.000 0.000 0.240 538 S C 0.930 175.634 174.600 0.173 0.000 0.975 538 S CA 1.225 59.495 58.200 0.117 0.000 0.949 538 S CB -0.102 63.141 63.200 0.071 0.000 0.761 538 S HN 0.627 nan 8.310 nan 0.000 0.536 539 D N 0.804 121.299 120.400 0.159 0.000 2.349 539 D HA 0.021 4.661 4.640 0.000 0.000 0.214 539 D C 0.542 177.068 176.300 0.376 0.000 1.063 539 D CA 0.101 54.200 54.000 0.164 0.000 0.847 539 D CB -0.084 40.753 40.800 0.061 0.000 0.933 539 D HN 0.365 nan 8.370 nan 0.000 0.513 540 V N -0.632 119.498 119.914 0.359 0.000 2.417 540 V HA 0.618 4.738 4.120 0.000 0.000 0.291 540 V C -0.654 175.490 176.094 0.082 0.000 1.024 540 V CA -1.206 61.254 62.300 0.267 0.000 0.861 540 V CB 1.622 33.517 31.823 0.119 0.000 0.985 540 V HN 0.022 nan 8.190 nan 0.000 0.436 541 L N 5.767 126.833 121.223 -0.262 0.000 2.322 541 L HA 0.750 5.090 4.340 0.000 0.000 0.279 541 L C -0.273 176.442 176.870 -0.258 0.000 1.036 541 L CA -0.119 54.333 54.840 -0.647 0.000 0.807 541 L CB 1.943 43.116 42.059 -1.475 0.000 1.226 541 L HN 0.638 nan 8.230 nan 0.000 0.433 542 V N 5.753 125.560 119.914 -0.179 0.000 2.350 542 V HA 0.396 4.516 4.120 0.000 0.000 0.276 542 V C -0.368 175.699 176.094 -0.045 0.000 1.028 542 V CA -0.603 61.647 62.300 -0.084 0.000 0.860 542 V CB 1.403 33.190 31.823 -0.060 0.000 0.990 542 V HN 0.532 nan 8.190 nan 0.000 0.453 543 V N 6.253 126.135 119.914 -0.053 0.000 2.347 543 V HA 0.380 4.500 4.120 0.000 0.000 0.280 543 V C -0.040 175.950 176.094 -0.173 0.000 1.021 543 V CA -0.572 61.663 62.300 -0.108 0.000 0.847 543 V CB 1.746 33.470 31.823 -0.165 0.000 0.990 543 V HN 0.605 nan 8.190 nan 0.000 0.444 544 V N 6.040 125.862 119.914 -0.153 0.000 2.350 544 V HA 0.399 4.519 4.120 0.000 0.000 0.276 544 V C 0.100 176.140 176.094 -0.091 0.000 1.028 544 V CA -0.577 61.655 62.300 -0.113 0.000 0.860 544 V CB 1.640 33.410 31.823 -0.087 0.000 0.990 544 V HN 0.688 nan 8.190 nan 0.000 0.453 545 V N 4.768 124.605 119.914 -0.128 0.000 2.370 545 V HA 0.807 4.927 4.120 0.000 0.000 0.279 545 V C 0.178 176.222 176.094 -0.082 0.000 1.029 545 V CA 0.037 62.273 62.300 -0.106 0.000 0.870 545 V CB 1.586 33.268 31.823 -0.235 0.000 0.984 545 V HN 0.989 nan 8.190 nan 0.000 0.451 546 S N 7.348 123.033 115.700 -0.026 0.000 2.482 546 S HA 0.810 5.281 4.470 0.000 0.000 0.303 546 S C -0.619 173.925 174.600 -0.094 0.000 1.091 546 S CA -0.927 57.251 58.200 -0.037 0.000 1.057 546 S CB 1.585 64.799 63.200 0.024 0.000 1.031 546 S HN 0.852 nan 8.310 nan 0.000 0.485 547 M N 3.275 122.833 119.600 -0.070 0.000 2.190 547 M HA 0.516 4.996 4.480 0.000 0.000 0.312 547 M C -1.692 174.654 176.300 0.077 0.000 0.990 547 M CA -0.592 54.684 55.300 -0.039 0.000 0.927 547 M CB 1.377 34.001 32.600 0.040 0.000 1.571 547 M HN 0.474 nan 8.290 nan 0.000 0.427 548 L N 1.671 122.947 121.223 0.088 0.000 2.381 548 L HA 0.582 4.922 4.340 0.000 0.000 0.268 548 L C -0.233 176.721 176.870 0.141 0.000 0.997 548 L CA -0.146 54.745 54.840 0.085 0.000 0.818 548 L CB 2.377 44.442 42.059 0.011 0.000 1.310 548 L HN 0.719 nan 8.230 nan 0.000 0.416 549 S N 0.076 115.815 115.700 0.065 0.000 2.474 549 S HA 0.426 4.896 4.470 0.000 0.000 0.321 549 S C 0.439 174.986 174.600 -0.089 0.000 1.080 549 S CA -0.434 57.769 58.200 0.005 0.000 1.106 549 S CB 0.814 63.956 63.200 -0.097 0.000 0.984 549 S HN 0.696 nan 8.310 nan 0.000 0.464 550 T N 3.525 117.945 114.554 -0.224 0.000 3.107 550 T HA 0.311 4.661 4.350 0.000 0.000 0.249 550 T C 0.788 175.380 174.700 -0.179 0.000 1.096 550 T CA 0.165 61.920 62.100 -0.575 0.000 1.012 550 T CB -0.048 68.425 68.868 -0.658 0.000 0.977 550 T HN 0.732 nan 8.240 nan 0.000 0.527 551 A N 3.077 125.886 122.820 -0.017 0.000 2.445 551 A HA 0.402 4.722 4.320 0.000 0.000 0.242 551 A C -0.782 176.878 177.584 0.128 0.000 1.075 551 A CA -1.275 50.796 52.037 0.056 0.000 0.777 551 A CB 0.415 19.435 19.000 0.034 0.000 1.013 551 A HN 0.087 nan 8.150 nan 0.000 0.493 552 P HA -0.089 nan 4.420 nan 0.000 0.223 552 P C 0.018 177.363 177.300 0.076 0.000 1.151 552 P CA 1.083 64.251 63.100 0.114 0.000 0.787 552 P CB 0.173 31.928 31.700 0.092 0.000 0.788 553 Q N 1.327 121.164 119.800 0.061 0.000 2.222 553 Q HA 0.390 4.730 4.340 0.000 0.000 0.252 553 Q C -2.301 173.714 176.000 0.024 0.000 0.926 553 Q CA -2.641 53.188 55.803 0.044 0.000 0.899 553 Q CB 0.431 29.200 28.738 0.051 0.000 1.250 553 Q HN 0.142 nan 8.270 nan 0.000 0.441 554 P HA 0.147 nan 4.420 nan 0.000 0.272 554 P C -0.692 176.592 177.300 -0.026 0.000 1.230 554 P CA 0.154 63.249 63.100 -0.008 0.000 0.788 554 P CB 0.828 32.531 31.700 0.004 0.000 0.949 555 I N 2.149 122.664 120.570 -0.091 0.000 2.406 555 I HA 0.423 4.593 4.170 0.000 0.000 0.290 555 I C 0.753 176.832 176.117 -0.063 0.000 0.999 555 I CA -0.639 60.588 61.300 -0.122 0.000 1.124 555 I CB 1.860 39.574 38.000 -0.476 0.000 1.289 555 I HN 0.254 nan 8.210 nan 0.000 0.441 556 R N 3.293 123.814 120.500 0.035 0.000 2.888 556 R HA 0.477 4.817 4.340 0.000 0.000 0.264 556 R C -0.423 175.936 176.300 0.099 0.000 1.045 556 R CA -1.087 55.041 56.100 0.047 0.000 0.962 556 R CB 1.259 31.584 30.300 0.041 0.000 1.210 556 R HN 0.619 nan 8.270 nan 0.000 0.479 557 N N -0.047 118.703 118.700 0.084 0.000 2.740 557 N HA -0.195 4.545 4.740 0.000 0.000 0.248 557 N C -1.047 174.556 175.510 0.155 0.000 1.062 557 N CA 0.354 53.465 53.050 0.102 0.000 0.704 557 N CB -1.370 37.170 38.487 0.089 0.000 0.968 557 N HN 0.403 nan 8.380 nan 0.000 0.547 558 I N 0.464 121.128 120.570 0.158 0.000 2.598 558 I HA 0.060 4.230 4.170 0.000 0.000 0.284 558 I C 0.345 176.580 176.117 0.197 0.000 1.140 558 I CA 0.206 61.635 61.300 0.216 0.000 1.420 558 I CB 0.498 38.608 38.000 0.185 0.000 1.387 558 I HN -0.109 nan 8.210 nan 0.000 0.553 559 V N 7.878 127.932 119.914 0.234 0.000 2.482 559 V HA 0.262 4.383 4.120 0.000 0.000 0.295 559 V C -0.775 175.474 176.094 0.259 0.000 1.026 559 V CA -0.574 61.846 62.300 0.200 0.000 0.856 559 V CB 1.587 33.495 31.823 0.141 0.000 1.001 559 V HN 0.422 nan 8.190 nan 0.000 0.424 560 F N 4.605 124.610 119.950 0.091 0.000 2.307 560 F HA 0.458 4.985 4.527 -0.000 0.000 0.369 560 F C 0.349 176.211 175.800 0.104 0.000 1.076 560 F CA -0.157 57.893 58.000 0.084 0.000 1.149 560 F CB 0.973 39.994 39.000 0.035 0.000 1.410 560 F HN 0.542 nan 8.300 nan 0.000 0.481 561 Q N 3.837 123.510 119.800 -0.210 0.000 2.286 561 Q HA 0.377 4.718 4.340 0.000 0.000 0.257 561 Q C -0.560 175.290 176.000 -0.248 0.000 0.941 561 Q CA -0.342 55.380 55.803 -0.135 0.000 0.912 561 Q CB 1.110 29.812 28.738 -0.060 0.000 1.192 561 Q HN 0.674 nan 8.270 nan 0.000 0.410 562 S N 2.122 117.787 115.700 -0.058 0.000 2.482 562 S HA 0.835 5.305 4.470 0.000 0.000 0.303 562 S C -1.084 173.548 174.600 0.054 0.000 1.091 562 S CA -0.699 57.520 58.200 0.032 0.000 1.057 562 S CB 1.923 65.224 63.200 0.168 0.000 1.031 562 S HN 0.647 nan 8.310 nan 0.000 0.485 563 A N 2.612 125.474 122.820 0.069 0.000 2.335 563 A HA 0.780 5.100 4.320 0.000 0.000 0.304 563 A C -0.206 177.419 177.584 0.068 0.000 1.118 563 A CA -0.651 51.418 52.037 0.052 0.000 0.757 563 A CB 0.986 20.003 19.000 0.029 0.000 1.188 563 A HN 1.903 nan 8.150 nan 0.000 0.460 564 V N 0.119 120.062 119.914 0.048 0.000 3.001 564 V HA 0.824 4.944 4.120 0.000 0.000 0.314 564 V C -2.908 173.194 176.094 0.012 0.000 1.099 564 V CA -2.546 59.772 62.300 0.030 0.000 0.989 564 V CB 1.061 32.892 31.823 0.014 0.000 1.040 564 V HN 0.656 nan 8.190 nan 0.000 0.434 565 P HA 0.127 nan 4.420 nan 0.000 0.263 565 P C 0.568 177.867 177.300 -0.003 0.000 1.175 565 P CA 0.032 63.129 63.100 -0.004 0.000 0.761 565 P CB 0.348 32.039 31.700 -0.015 0.000 0.794 566 K N 1.698 122.098 120.400 -0.000 0.000 2.442 566 K HA -0.071 4.250 4.320 0.000 0.000 0.198 566 K C 1.080 177.679 176.600 -0.001 0.000 1.042 566 K CA 1.166 57.455 56.287 0.002 0.000 0.958 566 K CB -0.530 31.971 32.500 0.003 0.000 0.766 566 K HN 0.325 nan 8.250 nan 0.000 0.474 567 V N -1.626 118.283 119.914 -0.007 0.000 3.305 567 V HA 0.113 4.233 4.120 0.000 0.000 0.269 567 V C 0.822 176.909 176.094 -0.011 0.000 1.157 567 V CA 0.371 62.664 62.300 -0.012 0.000 1.157 567 V CB -0.861 30.950 31.823 -0.020 0.000 0.772 567 V HN 0.219 nan 8.190 nan 0.000 0.498 568 M N 0.742 120.339 119.600 -0.005 0.000 2.598 568 M HA 0.589 5.069 4.480 0.000 0.000 0.317 568 M C -0.359 175.952 176.300 0.017 0.000 1.201 568 M CA -0.665 54.640 55.300 0.008 0.000 0.971 568 M CB 1.995 34.599 32.600 0.008 0.000 1.657 568 M HN -0.027 nan 8.290 nan 0.000 0.470 569 K N 1.145 121.563 120.400 0.030 0.000 2.164 569 K HA 0.707 5.027 4.320 0.000 0.000 0.258 569 K C -1.839 174.782 176.600 0.035 0.000 0.951 569 K CA -0.686 55.618 56.287 0.029 0.000 0.844 569 K CB 1.822 34.339 32.500 0.029 0.000 1.099 569 K HN 0.488 nan 8.250 nan 0.000 0.435 570 V N 4.340 124.272 119.914 0.030 0.000 2.531 570 V HA 0.564 4.684 4.120 0.000 0.000 0.301 570 V C -1.596 174.515 176.094 0.027 0.000 1.034 570 V CA -0.622 61.697 62.300 0.031 0.000 0.865 570 V CB 1.598 33.442 31.823 0.035 0.000 0.995 570 V HN 0.726 nan 8.190 nan 0.000 0.424 571 K N 7.332 127.746 120.400 0.023 0.000 2.473 571 K HA 0.427 4.747 4.320 0.000 0.000 0.246 571 K C -0.875 175.735 176.600 0.017 0.000 1.011 571 K CA -0.395 55.903 56.287 0.019 0.000 0.984 571 K CB 1.847 34.356 32.500 0.015 0.000 1.250 571 K HN 0.658 nan 8.250 nan 0.000 0.454 572 L N 3.797 125.034 121.223 0.024 0.000 2.313 572 L HA 0.100 4.440 4.340 0.000 0.000 0.282 572 L C 0.321 177.203 176.870 0.020 0.000 1.092 572 L CA -0.129 54.728 54.840 0.027 0.000 0.831 572 L CB 0.838 42.924 42.059 0.045 0.000 1.159 572 L HN 0.378 nan 8.230 nan 0.000 0.442 573 Q N 5.438 125.244 119.800 0.011 0.000 2.256 573 Q HA 0.448 4.788 4.340 0.000 0.000 0.232 573 Q C -2.174 173.835 176.000 0.015 0.000 0.965 573 Q CA -1.778 54.030 55.803 0.008 0.000 0.908 573 Q CB 0.748 29.483 28.738 -0.004 0.000 1.209 573 Q HN 0.414 nan 8.270 nan 0.000 0.489 574 P HA 0.215 nan 4.420 nan 0.000 0.275 574 P C -2.472 174.836 177.300 0.014 0.000 1.228 574 P CA -1.324 61.787 63.100 0.020 0.000 0.786 574 P CB -0.201 31.509 31.700 0.016 0.000 0.927 575 P HA 0.039 nan 4.420 nan 0.000 0.275 575 P C 0.922 178.228 177.300 0.010 0.000 1.228 575 P CA -0.117 62.992 63.100 0.015 0.000 0.786 575 P CB 0.491 32.212 31.700 0.034 0.000 0.927 576 S N 1.208 116.908 115.700 0.000 0.000 2.442 576 S HA 0.088 4.558 4.470 0.000 0.000 0.236 576 S C 1.053 175.656 174.600 0.005 0.000 1.007 576 S CA 0.755 58.954 58.200 -0.002 0.000 0.965 576 S CB -0.774 62.420 63.200 -0.009 0.000 0.773 576 S HN 0.834 nan 8.310 nan 0.000 0.504 577 G N -1.547 107.261 108.800 0.013 0.000 2.559 577 G HA2 0.483 4.443 3.960 0.000 0.000 0.291 577 G HA3 0.483 4.443 3.960 0.000 0.000 0.291 577 G C -0.434 174.485 174.900 0.031 0.000 1.424 577 G CA -0.133 44.978 45.100 0.018 0.000 0.786 577 G HN -0.047 nan 8.290 nan 0.000 0.485 578 T N -0.170 114.404 114.554 0.034 0.000 3.040 578 T HA 0.319 4.669 4.350 0.000 0.000 0.266 578 T C 0.164 174.886 174.700 0.037 0.000 1.005 578 T CA 0.591 62.721 62.100 0.050 0.000 0.906 578 T CB -0.211 68.689 68.868 0.053 0.000 1.082 578 T HN 0.727 nan 8.240 nan 0.000 0.531 579 E N 0.469 120.677 120.200 0.014 0.000 2.413 579 E HA 0.631 4.982 4.350 0.000 0.000 0.277 579 E C -1.754 174.828 176.600 -0.031 0.000 0.958 579 E CA -1.001 55.392 56.400 -0.013 0.000 0.779 579 E CB 1.472 31.173 29.700 0.000 0.000 1.278 579 E HN 0.059 nan 8.360 nan 0.000 0.456 580 L N 1.395 122.579 121.223 -0.067 0.000 2.401 580 L HA 0.556 4.896 4.340 0.000 0.000 0.266 580 L C -2.353 174.496 176.870 -0.035 0.000 0.991 580 L CA -2.333 52.472 54.840 -0.058 0.000 0.818 580 L CB 2.420 44.410 42.059 -0.115 0.000 1.321 580 L HN 0.536 nan 8.230 nan 0.000 0.413 581 P HA 0.133 nan 4.420 nan 0.000 0.272 581 P C -0.724 176.595 177.300 0.032 0.000 1.230 581 P CA -0.421 62.688 63.100 0.015 0.000 0.788 581 P CB 0.840 32.557 31.700 0.029 0.000 0.949 582 A N 2.475 125.316 122.820 0.034 0.000 2.498 582 A HA 0.089 4.410 4.320 0.000 0.000 0.239 582 A C 0.050 177.700 177.584 0.109 0.000 1.068 582 A CA -0.379 51.696 52.037 0.062 0.000 0.766 582 A CB -0.817 18.207 19.000 0.040 0.000 1.003 582 A HN 0.603 nan 8.150 nan 0.000 0.497 583 F N 3.511 123.455 119.950 -0.010 0.000 2.518 583 F HA 0.052 4.580 4.527 0.001 0.000 0.375 583 F C 0.756 176.555 175.800 -0.002 0.000 1.097 583 F CA -0.142 57.856 58.000 -0.004 0.000 1.108 583 F CB 0.180 39.179 39.000 -0.001 0.000 1.078 583 F HN 0.652 nan 8.300 nan 0.000 0.564 584 N N 8.759 127.200 118.700 -0.432 0.000 2.439 584 N HA 0.210 4.950 4.740 0.000 0.000 0.243 584 N C -1.959 173.024 175.510 -0.877 0.000 1.088 584 N CA -2.330 50.433 53.050 -0.478 0.000 0.940 584 N CB 1.158 39.507 38.487 -0.229 0.000 1.180 584 N HN 0.301 nan 8.380 nan 0.000 0.505 585 P HA -0.042 nan 4.420 nan 0.000 0.226 585 P C 0.889 177.949 177.300 -0.400 0.000 1.146 585 P CA 1.000 63.571 63.100 -0.882 0.000 0.773 585 P CB 0.356 31.851 31.700 -0.342 0.000 0.772 586 I N -2.085 118.292 120.570 -0.321 0.000 2.731 586 I HA -0.006 4.164 4.170 0.000 0.000 0.260 586 I C 1.066 177.045 176.117 -0.230 0.000 1.138 586 I CA 0.251 61.427 61.300 -0.208 0.000 1.461 586 I CB -0.015 37.887 38.000 -0.163 0.000 1.128 586 I HN -0.191 nan 8.210 nan 0.000 0.438 587 V N -1.626 118.125 119.914 -0.271 0.000 2.919 587 V HA 0.385 4.505 4.120 0.000 0.000 0.316 587 V C -0.462 175.480 176.094 -0.254 0.000 1.077 587 V CA -1.140 60.921 62.300 -0.399 0.000 0.977 587 V CB 0.873 32.435 31.823 -0.435 0.000 1.039 587 V HN 0.438 nan 8.190 nan 0.000 0.441 588 H N 0.887 119.946 119.070 -0.018 0.000 3.041 588 H HA 0.098 4.655 4.556 0.000 0.000 0.218 588 H C -2.376 172.967 175.328 0.024 0.000 0.705 588 H CA -0.390 55.661 56.048 0.005 0.000 1.472 588 H CB -1.673 28.089 29.762 -0.001 0.000 1.391 588 H HN 0.641 nan 8.280 nan 0.000 0.444 589 P HA 0.173 nan 4.420 nan 0.000 0.272 589 P C -0.131 177.243 177.300 0.123 0.000 1.240 589 P CA -0.451 62.754 63.100 0.175 0.000 0.791 589 P CB 1.104 32.940 31.700 0.227 0.000 0.978 590 S N -0.123 115.641 115.700 0.105 0.000 2.549 590 S HA 0.761 5.231 4.470 0.000 0.000 0.297 590 S C -0.460 174.170 174.600 0.050 0.000 1.115 590 S CA -0.343 57.894 58.200 0.061 0.000 1.059 590 S CB 1.108 64.335 63.200 0.046 0.000 1.046 590 S HN 0.597 nan 8.310 nan 0.000 0.506 591 A N 2.615 125.453 122.820 0.029 0.000 2.469 591 A HA 0.830 5.150 4.320 0.000 0.000 0.299 591 A C -1.070 176.521 177.584 0.013 0.000 1.098 591 A CA -0.689 51.361 52.037 0.022 0.000 0.737 591 A CB 0.892 19.896 19.000 0.007 0.000 1.312 591 A HN 0.696 nan 8.150 nan 0.000 0.414 592 I N 1.096 121.676 120.570 0.016 0.000 2.441 592 I HA 0.480 4.651 4.170 0.000 0.000 0.295 592 I C -0.232 175.872 176.117 -0.022 0.000 0.994 592 I CA -0.121 61.181 61.300 0.004 0.000 1.144 592 I CB 1.610 39.624 38.000 0.024 0.000 1.314 592 I HN 0.564 nan 8.210 nan 0.000 0.445 593 T N 5.481 120.016 114.554 -0.031 0.000 2.876 593 T HA 0.438 4.789 4.350 0.000 0.000 0.289 593 T C -0.686 173.985 174.700 -0.048 0.000 1.014 593 T CA -0.575 61.495 62.100 -0.050 0.000 0.986 593 T CB 2.220 71.055 68.868 -0.054 0.000 1.021 593 T HN 0.575 nan 8.240 nan 0.000 0.458 594 Q N 2.474 122.234 119.800 -0.067 0.000 2.263 594 Q HA 0.579 4.919 4.340 0.000 0.000 0.266 594 Q C -1.732 174.224 176.000 -0.073 0.000 1.002 594 Q CA -0.581 55.188 55.803 -0.057 0.000 0.790 594 Q CB 1.486 30.193 28.738 -0.052 0.000 1.272 594 Q HN 0.471 nan 8.270 nan 0.000 0.435 595 V N 5.032 124.914 119.914 -0.054 0.000 2.439 595 V HA 0.490 4.610 4.120 0.000 0.000 0.282 595 V C -0.225 175.839 176.094 -0.050 0.000 1.039 595 V CA -0.600 61.663 62.300 -0.061 0.000 0.913 595 V CB 1.296 33.090 31.823 -0.048 0.000 0.983 595 V HN 0.763 nan 8.190 nan 0.000 0.460 596 L N 5.421 126.603 121.223 -0.068 0.000 2.381 596 L HA 0.676 5.016 4.340 0.000 0.000 0.268 596 L C -1.275 175.573 176.870 -0.038 0.000 0.997 596 L CA -0.511 54.301 54.840 -0.046 0.000 0.818 596 L CB 1.814 43.834 42.059 -0.065 0.000 1.310 596 L HN 0.529 nan 8.230 nan 0.000 0.416 597 L N 5.553 126.767 121.223 -0.015 0.000 2.341 597 L HA 0.541 4.881 4.340 0.000 0.000 0.278 597 L C -1.282 175.592 176.870 0.007 0.000 1.005 597 L CA -0.699 54.134 54.840 -0.011 0.000 0.818 597 L CB 1.957 44.014 42.059 -0.002 0.000 1.259 597 L HN 0.636 nan 8.230 nan 0.000 0.418 598 L N 4.077 125.304 121.223 0.006 0.000 2.406 598 L HA 0.599 4.940 4.340 0.000 0.000 0.270 598 L C -0.319 176.632 176.870 0.134 0.000 0.982 598 L CA -0.358 54.512 54.840 0.049 0.000 0.843 598 L CB 1.675 43.751 42.059 0.029 0.000 1.225 598 L HN 0.715 nan 8.230 nan 0.000 0.412 599 A N 3.168 126.068 122.820 0.133 0.000 2.309 599 A HA 0.542 4.863 4.320 0.000 0.000 0.298 599 A C -0.283 177.394 177.584 0.155 0.000 1.165 599 A CA -0.442 51.695 52.037 0.168 0.000 0.821 599 A CB 0.678 19.735 19.000 0.095 0.000 1.102 599 A HN 0.687 nan 8.150 nan 0.000 0.500 600 N N 2.355 121.141 118.700 0.143 0.000 2.711 600 N HA 0.326 5.067 4.740 0.000 0.000 0.263 600 N C -2.482 172.980 175.510 -0.080 0.000 1.667 600 N CA -1.645 51.403 53.050 -0.004 0.000 0.785 600 N CB 1.102 39.524 38.487 -0.109 0.000 1.231 600 N HN 0.170 nan 8.380 nan 0.000 0.503 601 P HA -0.082 nan 4.420 nan 0.000 0.220 601 P C 0.897 178.154 177.300 -0.071 0.000 1.148 601 P CA 1.151 64.225 63.100 -0.043 0.000 0.803 601 P CB 0.450 32.139 31.700 -0.018 0.000 0.782 602 Q N -0.849 118.905 119.800 -0.077 0.000 2.432 602 Q HA 0.038 4.378 4.340 0.000 0.000 0.205 602 Q C 0.152 176.080 176.000 -0.120 0.000 0.945 602 Q CA 0.231 55.985 55.803 -0.082 0.000 0.924 602 Q CB -0.239 28.462 28.738 -0.062 0.000 1.016 602 Q HN 0.079 nan 8.270 nan 0.000 0.503 603 K N 0.558 120.850 120.400 -0.181 0.000 3.129 603 K HA -0.210 4.110 4.320 0.000 0.000 0.273 603 K C -0.905 175.566 176.600 -0.215 0.000 1.123 603 K CA 0.570 56.698 56.287 -0.266 0.000 0.800 603 K CB -1.296 31.059 32.500 -0.242 0.000 1.238 603 K HN 0.339 nan 8.250 nan 0.000 0.492 604 E N 1.070 121.171 120.200 -0.165 0.000 2.342 604 E HA 0.175 4.525 4.350 0.000 0.000 0.257 604 E C -0.013 176.515 176.600 -0.120 0.000 1.150 604 E CA -0.821 55.508 56.400 -0.118 0.000 0.926 604 E CB 0.683 30.335 29.700 -0.080 0.000 1.074 604 E HN 0.030 nan 8.360 nan 0.000 0.449 605 K N 1.449 121.804 120.400 -0.075 0.000 2.436 605 K HA 0.049 4.369 4.320 0.000 0.000 0.282 605 K C -0.836 175.737 176.600 -0.045 0.000 1.044 605 K CA -0.191 56.070 56.287 -0.043 0.000 1.028 605 K CB 0.303 32.797 32.500 -0.010 0.000 0.919 605 K HN 0.215 nan 8.250 nan 0.000 0.474 606 V N 4.967 124.845 119.914 -0.059 0.000 2.686 606 V HA 0.218 4.338 4.120 0.000 0.000 0.295 606 V C 0.372 176.394 176.094 -0.120 0.000 1.055 606 V CA -0.083 62.110 62.300 -0.179 0.000 1.050 606 V CB 1.134 32.713 31.823 -0.407 0.000 0.984 606 V HN 0.765 nan 8.190 nan 0.000 0.482 607 R N 3.519 123.951 120.500 -0.112 0.000 2.673 607 R HA 0.745 5.085 4.340 0.000 0.000 0.281 607 R C -1.819 174.532 176.300 0.086 0.000 0.991 607 R CA -0.704 55.430 56.100 0.057 0.000 0.896 607 R CB 1.717 32.057 30.300 0.068 0.000 1.201 607 R HN 0.691 nan 8.270 nan 0.000 0.457 608 L N 3.986 125.383 121.223 0.290 0.000 2.441 608 L HA 0.578 4.918 4.340 0.000 0.000 0.270 608 L C -1.136 175.925 176.870 0.318 0.000 0.973 608 L CA -0.572 54.470 54.840 0.337 0.000 0.842 608 L CB 1.441 43.862 42.059 0.602 0.000 1.239 608 L HN 0.636 nan 8.230 nan 0.000 0.406 609 R N 4.355 124.965 120.500 0.183 0.000 2.265 609 R HA 0.459 4.799 4.340 0.000 0.000 0.319 609 R C -1.372 174.975 176.300 0.079 0.000 1.006 609 R CA -0.429 55.722 56.100 0.085 0.000 0.880 609 R CB 1.254 31.564 30.300 0.018 0.000 1.077 609 R HN 0.579 nan 8.270 nan 0.000 0.454 610 Y N -0.820 119.459 120.300 -0.035 0.000 2.562 610 Y HA 0.605 5.155 4.550 0.000 0.000 0.343 610 Y C -0.967 174.820 175.900 -0.189 0.000 1.025 610 Y CA -1.308 56.656 58.100 -0.227 0.000 1.082 610 Y CB 1.743 39.927 38.460 -0.461 0.000 1.264 610 Y HN 0.174 nan 8.280 nan 0.000 0.478 611 K N 3.860 124.238 120.400 -0.037 0.000 2.545 611 K HA 0.394 4.714 4.320 0.000 0.000 0.252 611 K C -1.779 174.860 176.600 0.065 0.000 0.948 611 K CA -0.661 55.633 56.287 0.012 0.000 0.827 611 K CB 2.359 34.846 32.500 -0.022 0.000 1.128 611 K HN 0.764 nan 8.250 nan 0.000 0.429 612 L N 2.783 124.138 121.223 0.221 0.000 2.282 612 L HA 0.421 4.761 4.340 0.000 0.000 0.288 612 L C -0.820 176.206 176.870 0.260 0.000 1.033 612 L CA -0.110 54.887 54.840 0.261 0.000 0.807 612 L CB 1.650 43.856 42.059 0.245 0.000 1.209 612 L HN 0.577 nan 8.230 nan 0.000 0.423 613 T N 5.426 120.147 114.554 0.279 0.000 2.824 613 T HA 0.697 5.047 4.350 0.000 0.000 0.282 613 T C -0.821 174.107 174.700 0.380 0.000 0.993 613 T CA -0.258 61.977 62.100 0.225 0.000 0.967 613 T CB 1.223 70.168 68.868 0.130 0.000 0.960 613 T HN 0.490 nan 8.240 nan 0.000 0.441 614 F N -0.790 119.261 119.950 0.167 0.000 2.817 614 F HA 0.764 5.291 4.527 -0.000 0.000 0.317 614 F C -1.227 174.674 175.800 0.167 0.000 1.168 614 F CA -1.027 57.058 58.000 0.141 0.000 0.911 614 F CB 1.100 40.173 39.000 0.122 0.000 1.337 614 F HN 0.316 nan 8.300 nan 0.000 0.464 615 T N 3.032 117.773 114.554 0.312 0.000 2.840 615 T HA 0.552 4.902 4.350 0.000 0.000 0.287 615 T C -1.203 173.670 174.700 0.289 0.000 0.991 615 T CA -0.379 61.835 62.100 0.190 0.000 0.964 615 T CB 1.073 70.001 68.868 0.099 0.000 0.954 615 T HN 0.784 nan 8.240 nan 0.000 0.438 616 M N 3.525 123.313 119.600 0.314 0.000 2.142 616 M HA 0.498 4.978 4.480 0.000 0.000 0.299 616 M C 0.825 177.230 176.300 0.175 0.000 0.960 616 M CA 0.261 55.711 55.300 0.250 0.000 0.920 616 M CB 0.727 33.499 32.600 0.287 0.000 1.541 616 M HN 0.896 nan 8.290 nan 0.000 0.429 617 G N 4.444 113.304 108.800 0.100 0.000 2.602 617 G HA2 -0.311 3.649 3.960 0.000 0.000 0.310 617 G HA3 -0.311 3.649 3.960 0.000 0.000 0.310 617 G C 0.244 175.172 174.900 0.046 0.000 1.183 617 G CA 0.730 45.868 45.100 0.064 0.000 0.979 617 G HN 0.742 nan 8.290 nan 0.000 0.545 618 D N 0.627 121.042 120.400 0.026 0.000 2.388 618 D HA 0.165 4.806 4.640 0.000 0.000 0.208 618 D C 1.258 177.530 176.300 -0.046 0.000 1.035 618 D CA 0.382 54.379 54.000 -0.006 0.000 0.875 618 D CB 0.268 41.061 40.800 -0.012 0.000 0.984 618 D HN 0.272 nan 8.370 nan 0.000 0.508 619 Q N 0.895 120.653 119.800 -0.070 0.000 2.327 619 Q HA 0.216 4.556 4.340 0.000 0.000 0.254 619 Q C -0.584 175.250 176.000 -0.276 0.000 0.952 619 Q CA 0.448 56.106 55.803 -0.243 0.000 0.884 619 Q CB 1.085 29.563 28.738 -0.433 0.000 1.224 619 Q HN -0.175 nan 8.270 nan 0.000 0.422 620 T N 3.690 118.031 114.554 -0.355 0.000 2.767 620 T HA 0.425 4.775 4.350 0.000 0.000 0.284 620 T C -0.947 173.435 174.700 -0.531 0.000 0.973 620 T CA -0.204 61.713 62.100 -0.305 0.000 0.996 620 T CB 0.100 68.865 68.868 -0.173 0.000 0.927 620 T HN 0.282 nan 8.240 nan 0.000 0.456 621 Y N 2.241 122.246 120.300 -0.491 0.000 2.387 621 Y HA 0.431 4.980 4.550 -0.000 0.000 0.330 621 Y C 1.114 176.839 175.900 -0.292 0.000 1.133 621 Y CA -0.962 56.844 58.100 -0.489 0.000 1.152 621 Y CB 1.109 39.005 38.460 -0.940 0.000 1.215 621 Y HN 0.504 nan 8.280 nan 0.000 0.466 622 N N 3.103 121.818 118.700 0.024 0.000 2.648 622 N HA 0.145 4.886 4.740 0.000 0.000 0.261 622 N C -1.401 174.179 175.510 0.116 0.000 1.138 622 N CA -0.387 52.694 53.050 0.051 0.000 0.804 622 N CB 1.383 39.875 38.487 0.008 0.000 1.237 622 N HN 0.663 nan 8.380 nan 0.000 0.532 623 E N 1.683 121.988 120.200 0.175 0.000 2.212 623 E HA 0.531 4.881 4.350 0.000 0.000 0.270 623 E C -0.168 176.505 176.600 0.123 0.000 0.956 623 E CA -0.394 56.141 56.400 0.225 0.000 0.825 623 E CB 2.546 32.477 29.700 0.385 0.000 1.167 623 E HN 0.368 nan 8.360 nan 0.000 0.400 624 M N 0.185 119.795 119.600 0.017 0.000 2.690 624 M HA 0.698 5.179 4.480 0.000 0.000 0.302 624 M C -0.128 175.884 176.300 -0.480 0.000 1.234 624 M CA -0.655 54.498 55.300 -0.245 0.000 0.853 624 M CB 2.856 35.367 32.600 -0.149 0.000 1.748 624 M HN 0.655 nan 8.290 nan 0.000 0.469 625 G N 0.141 108.384 108.800 -0.928 0.000 2.547 625 G HA2 0.443 4.403 3.960 0.000 0.000 0.291 625 G HA3 0.443 4.403 3.960 0.000 0.000 0.291 625 G C -2.610 171.998 174.900 -0.487 0.000 1.471 625 G CA -0.406 44.252 45.100 -0.737 0.000 0.798 625 G HN 0.572 nan 8.290 nan 0.000 0.504 626 D N 0.056 120.390 120.400 -0.110 0.000 2.696 626 D HA 0.502 5.142 4.640 0.000 0.000 0.251 626 D C -0.800 175.587 176.300 0.144 0.000 1.188 626 D CA -0.186 53.833 54.000 0.031 0.000 0.876 626 D CB 2.128 42.934 40.800 0.010 0.000 1.334 626 D HN 0.224 nan 8.370 nan 0.000 0.540 627 V N 4.166 124.235 119.914 0.259 0.000 2.334 627 V HA 0.253 4.373 4.120 0.000 0.000 0.281 627 V C 0.434 176.768 176.094 0.400 0.000 1.016 627 V CA -0.607 61.871 62.300 0.298 0.000 0.832 627 V CB 1.553 33.579 31.823 0.337 0.000 0.999 627 V HN 0.553 nan 8.190 nan 0.000 0.439 628 D N 2.029 122.601 120.400 0.288 0.000 2.469 628 D HA 0.007 4.647 4.640 0.000 0.000 0.213 628 D C 0.803 177.281 176.300 0.297 0.000 1.135 628 D CA -0.059 54.127 54.000 0.311 0.000 0.834 628 D CB 0.289 41.195 40.800 0.177 0.000 1.009 628 D HN 0.506 nan 8.370 nan 0.000 0.507 629 Q N 0.276 120.202 119.800 0.209 0.000 2.945 629 Q HA 0.211 4.551 4.340 0.000 0.000 0.323 629 Q C -0.825 175.215 176.000 0.067 0.000 1.188 629 Q CA -0.219 55.661 55.803 0.129 0.000 0.929 629 Q CB -0.283 28.501 28.738 0.077 0.000 1.531 629 Q HN 0.223 nan 8.270 nan 0.000 0.444 630 F N 1.741 121.707 119.950 0.027 0.000 2.370 630 F HA 0.307 4.835 4.527 0.000 0.000 0.324 630 F C -1.580 174.100 175.800 -0.201 0.000 1.116 630 F CA -2.545 55.305 58.000 -0.250 0.000 1.123 630 F CB 0.408 39.370 39.000 -0.063 0.000 1.238 630 F HN 0.157 nan 8.300 nan 0.000 0.536 631 P HA 0.157 nan 4.420 nan 0.000 0.275 631 P C -2.693 174.784 177.300 0.296 0.000 1.227 631 P CA -1.396 61.740 63.100 0.060 0.000 0.781 631 P CB 0.036 31.731 31.700 -0.008 0.000 0.906 632 P HA -0.019 nan 4.420 nan 0.000 0.263 632 P C -1.825 175.412 177.300 -0.106 0.000 1.175 632 P CA -0.529 62.593 63.100 0.036 0.000 0.761 632 P CB -0.676 31.031 31.700 0.010 0.000 0.794 633 P HA -0.162 nan 4.420 nan 0.000 0.223 633 P C 0.618 177.541 177.300 -0.629 0.000 1.144 633 P CA 1.336 63.645 63.100 -1.318 0.000 0.783 633 P CB -0.048 31.010 31.700 -1.069 0.000 0.771 634 E N -2.008 118.028 120.200 -0.273 0.000 2.435 634 E HA -0.023 4.327 4.350 0.000 0.000 0.195 634 E C 1.490 178.088 176.600 -0.003 0.000 1.029 634 E CA 0.885 57.216 56.400 -0.116 0.000 0.865 634 E CB -1.088 28.564 29.700 -0.079 0.000 0.833 634 E HN 0.116 nan 8.360 nan 0.000 0.510 635 T N -0.143 114.453 114.554 0.071 0.000 3.065 635 T HA -0.018 4.332 4.350 0.000 0.000 0.252 635 T C 0.414 175.291 174.700 0.295 0.000 1.099 635 T CA 0.056 62.257 62.100 0.169 0.000 1.063 635 T CB -0.120 68.851 68.868 0.172 0.000 0.948 635 T HN 0.267 nan 8.240 nan 0.000 0.506 636 W N 1.551 122.852 121.300 0.002 0.000 2.374 636 W HA 0.180 4.840 4.660 -0.000 0.000 0.288 636 W C 2.452 178.982 176.519 0.018 0.000 1.218 636 W CA 0.299 57.650 57.345 0.011 0.000 1.245 636 W CB -1.132 28.332 29.460 0.006 0.000 1.126 636 W HN 0.285 nan 8.180 nan 0.000 0.545 637 G N -0.855 108.087 108.800 0.238 0.000 2.650 637 G HA2 -0.097 3.863 3.960 0.000 0.000 0.214 637 G HA3 -0.097 3.863 3.960 0.000 0.000 0.214 637 G C 1.188 176.148 174.900 0.100 0.000 1.136 637 G CA 1.193 46.376 45.100 0.139 0.000 0.789 637 G HN 0.277 nan 8.290 nan 0.000 0.536 638 S N -0.727 115.036 115.700 0.105 0.000 2.733 638 S HA 0.382 4.852 4.470 0.000 0.000 0.247 638 S C 0.606 175.250 174.600 0.073 0.000 1.043 638 S CA -0.483 57.763 58.200 0.076 0.000 1.066 638 S CB -0.131 63.107 63.200 0.063 0.000 1.045 638 S HN 0.238 nan 8.310 nan 0.000 0.586 639 L N 0.000 121.274 121.223 0.085 0.000 2.949 639 L HA 0.000 4.340 4.340 0.000 0.000 0.249 639 L CA 0.000 54.884 54.840 0.073 0.000 0.813 639 L CB 0.000 42.106 42.059 0.078 0.000 0.961 639 L HN 0.000 nan 8.230 nan 0.000 0.502