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 2w4r_1_B DATA FIRST_RESID 544 DATA SEQUENCE RQQFPVEHVQ LLCINCMVAV GHGSDLRKVE GTHHVNVNPN FSNYYNVSRD DATA SEQUENCE XXXXXXXXXX WKPGGVISCR NCGEVWGLQM IYKSVKLPVL KVRSMLLETP DATA SEQUENCE QGRIQAKKWS RVPFSVPDFD FLQHCAENLS DLSLD 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 544 R HA 0.000 nan 4.340 nan 0.000 0.208 544 R C 0.000 176.243 176.300 -0.096 0.000 0.893 544 R CA 0.000 56.074 56.100 -0.044 0.000 0.921 544 R CB 0.000 30.278 30.300 -0.037 0.000 0.687 545 Q N 1.213 120.925 119.800 -0.146 0.000 2.327 545 Q HA 0.151 4.491 4.340 0.001 0.000 0.254 545 Q C -0.718 174.956 176.000 -0.543 0.000 0.952 545 Q CA 0.044 55.646 55.803 -0.334 0.000 0.884 545 Q CB 0.854 29.355 28.738 -0.394 0.000 1.224 545 Q HN -0.118 nan 8.270 nan 0.000 0.422 546 Q N 2.685 122.176 119.800 -0.515 0.000 2.256 546 Q HA 0.406 4.746 4.340 0.001 0.000 0.257 546 Q C -1.316 174.328 176.000 -0.592 0.000 0.936 546 Q CA 0.004 55.564 55.803 -0.405 0.000 0.903 546 Q CB 1.002 29.641 28.738 -0.165 0.000 1.263 546 Q HN 0.439 nan 8.270 nan 0.000 0.440 547 F N 1.461 121.450 119.950 0.065 0.000 2.546 547 F HA 0.471 4.999 4.527 0.001 0.000 0.320 547 F C -1.845 173.927 175.800 -0.048 0.000 1.076 547 F CA -2.650 55.354 58.000 0.006 0.000 0.928 547 F CB 0.867 39.900 39.000 0.056 0.000 1.189 547 F HN 0.293 nan 8.300 nan 0.000 0.465 548 P HA -0.036 nan 4.420 nan 0.000 0.264 548 P C 0.818 178.106 177.300 -0.020 0.000 1.183 548 P CA 0.256 63.291 63.100 -0.109 0.000 0.763 548 P CB 0.805 32.254 31.700 -0.418 0.000 0.807 549 V N 3.083 122.983 119.914 -0.024 0.000 2.867 549 V HA -0.209 3.911 4.120 0.001 0.000 0.260 549 V C 1.858 177.857 176.094 -0.158 0.000 1.099 549 V CA 1.892 64.086 62.300 -0.176 0.000 1.122 549 V CB -0.804 30.964 31.823 -0.091 0.000 0.708 549 V HN 0.603 nan 8.190 nan 0.000 0.490 550 E N -1.339 118.845 120.200 -0.026 0.000 2.418 550 E HA -0.125 4.225 4.350 0.001 0.000 0.197 550 E C 1.561 178.257 176.600 0.160 0.000 1.026 550 E CA 0.560 56.990 56.400 0.051 0.000 0.862 550 E CB -0.057 29.696 29.700 0.089 0.000 0.799 550 E HN 0.804 nan 8.360 nan 0.000 0.518 551 H N -1.234 117.788 119.070 -0.080 0.000 2.529 551 H HA 0.160 4.717 4.556 0.001 0.000 0.277 551 H C -0.543 174.674 175.328 -0.186 0.000 1.004 551 H CA -0.424 55.570 56.048 -0.091 0.000 1.167 551 H CB 0.999 30.742 29.762 -0.031 0.000 1.445 551 H HN -0.074 nan 8.280 nan 0.000 0.554 552 V N 3.459 123.298 119.914 -0.125 0.000 2.357 552 V HA 0.126 4.246 4.120 0.001 0.000 0.284 552 V C -0.250 175.739 176.094 -0.176 0.000 1.018 552 V CA -0.789 61.370 62.300 -0.236 0.000 0.841 552 V CB 1.494 33.039 31.823 -0.462 0.000 0.991 552 V HN 0.229 nan 8.190 nan 0.000 0.437 553 Q N 4.037 123.752 119.800 -0.142 0.000 2.248 553 Q HA 0.678 5.018 4.340 0.001 0.000 0.263 553 Q C -1.194 174.707 176.000 -0.165 0.000 1.007 553 Q CA -1.059 54.651 55.803 -0.155 0.000 0.877 553 Q CB 2.484 31.131 28.738 -0.152 0.000 1.315 553 Q HN 0.412 nan 8.270 nan 0.000 0.454 554 L N 1.508 122.598 121.223 -0.221 0.000 2.307 554 L HA 0.503 4.843 4.340 0.001 0.000 0.284 554 L C -0.389 176.357 176.870 -0.207 0.000 1.023 554 L CA -0.026 54.698 54.840 -0.194 0.000 0.810 554 L CB 1.007 42.934 42.059 -0.219 0.000 1.231 554 L HN 0.427 nan 8.230 nan 0.000 0.423 555 L N 1.671 122.796 121.223 -0.164 0.000 2.323 555 L HA 0.547 4.888 4.340 0.001 0.000 0.265 555 L C -0.324 176.468 176.870 -0.131 0.000 1.012 555 L CA -0.806 53.961 54.840 -0.122 0.000 0.820 555 L CB 2.064 44.081 42.059 -0.070 0.000 1.334 555 L HN 0.563 nan 8.230 nan 0.000 0.427 556 C N 2.075 121.360 119.300 -0.025 0.000 2.629 556 C HA 0.216 4.676 4.460 0.001 0.000 0.410 556 C C 1.833 176.875 174.990 0.086 0.000 1.339 556 C CA -0.574 58.502 59.018 0.097 0.000 1.810 556 C CB -0.641 27.348 27.740 0.416 0.000 2.549 556 C HN 0.692 nan 8.230 nan 0.000 0.589 557 I N 4.767 125.379 120.570 0.070 0.000 2.335 557 I HA -0.145 4.026 4.170 0.001 0.000 0.251 557 I C 2.227 178.387 176.117 0.071 0.000 1.129 557 I CA 1.559 62.884 61.300 0.042 0.000 1.402 557 I CB -1.258 36.759 38.000 0.029 0.000 1.069 557 I HN 0.844 nan 8.210 nan 0.000 0.424 558 N N 0.946 119.722 118.700 0.126 0.000 2.083 558 N HA -0.156 4.584 4.740 0.001 0.000 0.190 558 N C 1.818 177.379 175.510 0.085 0.000 1.047 558 N CA 2.038 55.148 53.050 0.101 0.000 0.845 558 N CB 0.056 38.611 38.487 0.113 0.000 1.025 558 N HN 0.600 nan 8.380 nan 0.000 0.428 559 C N -0.862 118.505 119.300 0.112 0.000 2.926 559 C HA 0.500 4.960 4.460 0.001 0.000 0.272 559 C C 1.125 176.160 174.990 0.076 0.000 1.249 559 C CA -0.297 58.773 59.018 0.087 0.000 1.691 559 C CB -0.511 27.286 27.740 0.094 0.000 1.983 559 C HN 0.555 nan 8.230 nan 0.000 0.615 560 M N -0.328 119.318 119.600 0.077 0.000 2.908 560 M HA -0.144 4.336 4.480 0.001 0.000 0.191 560 M C 0.122 176.451 176.300 0.047 0.000 0.619 560 M CA 0.789 56.115 55.300 0.044 0.000 0.709 560 M CB -2.256 30.358 32.600 0.023 0.000 2.554 560 M HN 0.436 nan 8.290 nan 0.000 0.356 561 V N 1.546 121.514 119.914 0.089 0.000 2.617 561 V HA 0.445 4.565 4.120 0.001 0.000 0.304 561 V C 0.991 177.119 176.094 0.055 0.000 1.040 561 V CA 0.366 62.726 62.300 0.101 0.000 1.149 561 V CB 0.940 32.865 31.823 0.170 0.000 0.914 561 V HN 0.462 nan 8.190 nan 0.000 0.487 562 A N 5.803 128.633 122.820 0.017 0.000 2.451 562 A HA 0.476 4.796 4.320 0.001 0.000 0.266 562 A C 0.664 178.128 177.584 -0.201 0.000 1.119 562 A CA 0.250 52.238 52.037 -0.082 0.000 0.786 562 A CB 0.730 19.687 19.000 -0.073 0.000 1.061 562 A HN 1.842 nan 8.150 nan 0.000 0.503 563 V N 0.455 120.155 119.914 -0.357 0.000 3.548 563 V HA 0.669 4.789 4.120 0.001 0.000 0.279 563 V C 0.642 176.328 176.094 -0.680 0.000 1.446 563 V CA 0.815 62.686 62.300 -0.715 0.000 1.023 563 V CB -0.497 31.167 31.823 -0.264 0.000 0.820 563 V HN 1.649 nan 8.190 nan 0.000 0.438 564 G N -0.430 108.052 108.800 -0.530 0.000 2.335 564 G HA2 0.453 4.414 3.960 0.001 0.000 0.291 564 G HA3 0.453 4.414 3.960 0.001 0.000 0.291 564 G C -1.903 172.540 174.900 -0.762 0.000 1.261 564 G CA -0.589 44.183 45.100 -0.547 0.000 0.871 564 G HN 0.399 nan 8.290 nan 0.000 0.491 565 H N -0.539 118.445 119.070 -0.143 0.000 2.717 565 H HA 0.472 5.029 4.556 0.000 0.000 0.366 565 H C 1.167 176.412 175.328 -0.140 0.000 1.132 565 H CA -0.051 55.920 56.048 -0.129 0.000 1.180 565 H CB 1.956 31.664 29.762 -0.090 0.000 1.678 565 H HN 0.850 nan 8.280 nan 0.000 0.537 566 G N 1.016 109.762 108.800 -0.090 0.000 2.470 566 G HA2 -0.277 3.683 3.960 0.001 0.000 0.220 566 G HA3 -0.277 3.683 3.960 0.001 0.000 0.220 566 G C 1.543 176.384 174.900 -0.098 0.000 1.121 566 G CA 1.045 46.031 45.100 -0.190 0.000 0.766 566 G HN 0.584 nan 8.290 nan 0.000 0.553 567 S N 0.109 115.770 115.700 -0.064 0.000 2.507 567 S HA -0.031 4.439 4.470 0.001 0.000 0.235 567 S C 1.429 176.047 174.600 0.030 0.000 0.988 567 S CA 1.262 59.454 58.200 -0.013 0.000 0.944 567 S CB 0.001 63.182 63.200 -0.032 0.000 0.762 567 S HN 0.261 nan 8.310 nan 0.000 0.526 568 D N 0.992 121.413 120.400 0.036 0.000 2.350 568 D HA 0.273 4.914 4.640 0.001 0.000 0.213 568 D C 0.365 176.671 176.300 0.009 0.000 1.031 568 D CA 0.064 54.082 54.000 0.030 0.000 0.861 568 D CB 0.096 40.907 40.800 0.018 0.000 0.926 568 D HN 0.440 nan 8.370 nan 0.000 0.520 569 L N 1.325 122.559 121.223 0.019 0.000 2.417 569 L HA 0.283 4.623 4.340 0.001 0.000 0.268 569 L C 0.748 177.621 176.870 0.005 0.000 1.158 569 L CA -0.071 54.762 54.840 -0.013 0.000 0.819 569 L CB 0.619 42.698 42.059 0.033 0.000 1.112 569 L HN -0.284 nan 8.230 nan 0.000 0.458 570 R N 1.621 122.085 120.500 -0.059 0.000 2.836 570 R HA 0.428 4.769 4.340 0.001 0.000 0.269 570 R C -1.082 175.080 176.300 -0.231 0.000 1.010 570 R CA -1.001 55.075 56.100 -0.040 0.000 0.930 570 R CB 2.055 32.437 30.300 0.138 0.000 1.218 570 R HN 0.443 nan 8.270 nan 0.000 0.473 571 K N 1.585 121.850 120.400 -0.225 0.000 2.367 571 K HA 0.344 4.665 4.320 0.001 0.000 0.263 571 K C -0.927 175.566 176.600 -0.179 0.000 1.000 571 K CA -0.443 55.585 56.287 -0.432 0.000 0.891 571 K CB 1.247 33.495 32.500 -0.420 0.000 1.117 571 K HN 0.264 nan 8.250 nan 0.000 0.443 572 V N 4.757 124.559 119.914 -0.186 0.000 2.465 572 V HA 0.038 4.158 4.120 0.001 0.000 0.279 572 V C 0.083 176.165 176.094 -0.019 0.000 1.045 572 V CA -0.243 62.023 62.300 -0.056 0.000 0.938 572 V CB 0.827 32.617 31.823 -0.055 0.000 0.986 572 V HN 1.028 nan 8.190 nan 0.000 0.467 573 E N 3.378 123.608 120.200 0.049 0.000 2.257 573 E HA -0.302 4.049 4.350 0.001 0.000 0.224 573 E C 1.082 177.647 176.600 -0.058 0.000 1.286 573 E CA 0.861 57.292 56.400 0.052 0.000 0.716 573 E CB -1.919 27.872 29.700 0.153 0.000 1.159 573 E HN 1.493 nan 8.360 nan 0.000 0.367 574 G N -1.378 107.373 108.800 -0.082 0.000 2.353 574 G HA2 -0.456 3.504 3.960 0.001 0.000 0.258 574 G HA3 -0.456 3.504 3.960 0.001 0.000 0.258 574 G C 1.038 175.840 174.900 -0.163 0.000 1.013 574 G CA 1.140 46.177 45.100 -0.105 0.000 0.622 574 G HN 0.510 nan 8.290 nan 0.000 0.535 575 T N 1.043 115.434 114.554 -0.271 0.000 3.401 575 T HA 0.239 4.589 4.350 0.001 0.000 0.225 575 T C 0.873 175.385 174.700 -0.313 0.000 0.961 575 T CA 0.558 62.455 62.100 -0.339 0.000 1.429 575 T CB -0.203 68.289 68.868 -0.627 0.000 1.213 575 T HN 0.498 nan 8.240 nan 0.000 0.440 576 H N 2.324 121.287 119.070 -0.178 0.000 3.001 576 H HA 0.110 4.667 4.556 0.001 0.000 0.334 576 H C 0.044 175.167 175.328 -0.343 0.000 1.034 576 H CA 0.633 56.525 56.048 -0.260 0.000 1.420 576 H CB -0.114 29.325 29.762 -0.537 0.000 1.405 576 H HN 0.462 nan 8.280 nan 0.000 0.593 577 H N 1.761 120.615 119.070 -0.359 0.000 2.519 577 H HA 0.314 4.870 4.556 0.001 0.000 0.316 577 H C 0.222 175.328 175.328 -0.370 0.000 1.065 577 H CA -0.719 54.979 56.048 -0.583 0.000 1.264 577 H CB 1.738 30.628 29.762 -1.453 0.000 1.413 577 H HN 0.421 nan 8.280 nan 0.000 0.465 578 V N 1.555 121.338 119.914 -0.218 0.000 2.769 578 V HA 0.387 4.508 4.120 0.001 0.000 0.312 578 V C -0.081 175.944 176.094 -0.114 0.000 1.061 578 V CA -1.117 61.111 62.300 -0.119 0.000 0.931 578 V CB 2.265 34.009 31.823 -0.131 0.000 1.010 578 V HN 0.652 nan 8.190 nan 0.000 0.433 579 N N 2.487 121.140 118.700 -0.079 0.000 2.422 579 N HA 0.314 5.055 4.740 0.001 0.000 0.266 579 N C 0.296 175.838 175.510 0.053 0.000 1.007 579 N CA 0.078 53.044 53.050 -0.139 0.000 0.941 579 N CB 1.910 40.042 38.487 -0.590 0.000 1.115 579 N HN 1.035 nan 8.380 nan 0.000 0.492 580 V N 0.972 120.945 119.914 0.099 0.000 3.342 580 V HA 0.326 4.446 4.120 0.001 0.000 0.322 580 V C 0.427 176.691 176.094 0.283 0.000 1.370 580 V CA -0.680 61.767 62.300 0.245 0.000 1.170 580 V CB -0.728 31.283 31.823 0.314 0.000 1.101 580 V HN 0.471 nan 8.190 nan 0.000 0.442 581 N N 2.711 121.543 118.700 0.220 0.000 2.419 581 N HA 0.392 5.132 4.740 0.001 0.000 0.264 581 N C -1.410 174.273 175.510 0.287 0.000 1.031 581 N CA -2.093 51.091 53.050 0.224 0.000 0.951 581 N CB 2.143 40.749 38.487 0.199 0.000 1.101 581 N HN 0.155 nan 8.380 nan 0.000 0.488 582 P HA -0.016 nan 4.420 nan 0.000 0.230 582 P C 0.269 177.690 177.300 0.201 0.000 1.158 582 P CA 0.652 63.877 63.100 0.209 0.000 0.769 582 P CB 0.544 32.322 31.700 0.131 0.000 0.807 583 N N -0.492 118.346 118.700 0.229 0.000 2.396 583 N HA -0.096 4.644 4.740 0.001 0.000 0.180 583 N C 1.415 177.146 175.510 0.368 0.000 1.028 583 N CA 0.422 53.616 53.050 0.240 0.000 0.893 583 N CB -1.068 37.578 38.487 0.264 0.000 0.967 583 N HN 0.084 nan 8.380 nan 0.000 0.440 584 F N 2.696 122.806 119.950 0.267 0.000 2.154 584 F HA -0.222 4.306 4.527 0.001 0.000 0.301 584 F C 2.410 178.332 175.800 0.205 0.000 1.087 584 F CA 1.330 59.548 58.000 0.363 0.000 1.274 584 F CB -0.732 38.480 39.000 0.354 0.000 1.009 584 F HN 0.071 nan 8.300 nan 0.000 0.485 585 S N -0.612 115.026 115.700 -0.103 0.000 2.493 585 S HA -0.234 4.237 4.470 0.001 0.000 0.243 585 S C 1.562 175.795 174.600 -0.612 0.000 0.991 585 S CA 1.394 59.129 58.200 -0.775 0.000 0.957 585 S CB -1.314 61.684 63.200 -0.337 0.000 0.756 585 S HN 0.656 nan 8.310 nan 0.000 0.521 586 N N -0.373 118.135 118.700 -0.320 0.000 2.512 586 N HA 0.033 4.773 4.740 0.001 0.000 0.183 586 N C 0.346 175.522 175.510 -0.557 0.000 1.073 586 N CA 0.937 53.735 53.050 -0.420 0.000 0.911 586 N CB -0.107 38.106 38.487 -0.456 0.000 0.964 586 N HN 0.571 nan 8.380 nan 0.000 0.447 587 Y N -1.118 119.035 120.300 -0.245 0.000 2.481 587 Y HA 0.175 4.726 4.550 0.001 0.000 0.247 587 Y C -0.322 175.522 175.900 -0.093 0.000 1.151 587 Y CA -0.681 57.380 58.100 -0.065 0.000 1.238 587 Y CB 0.217 38.760 38.460 0.138 0.000 1.179 587 Y HN 0.026 nan 8.280 nan 0.000 0.524 588 Y N -2.459 117.774 120.300 -0.111 0.000 2.576 588 Y HA 0.675 5.225 4.550 0.000 0.000 0.346 588 Y C -0.947 174.840 175.900 -0.189 0.000 1.018 588 Y CA -1.748 56.189 58.100 -0.270 0.000 1.050 588 Y CB 1.078 39.352 38.460 -0.311 0.000 1.280 588 Y HN -0.286 nan 8.280 nan 0.000 0.474 589 N N 0.896 119.640 118.700 0.073 0.000 2.417 589 N HA 0.538 5.279 4.740 0.001 0.000 0.300 589 N C -1.379 174.201 175.510 0.117 0.000 1.102 589 N CA -0.664 52.421 53.050 0.059 0.000 0.886 589 N CB 2.583 41.048 38.487 -0.036 0.000 1.203 589 N HN 0.527 nan 8.380 nan 0.000 0.496 590 V N 0.589 120.570 119.914 0.112 0.000 2.547 590 V HA 0.623 4.743 4.120 0.001 0.000 0.299 590 V C 0.279 176.386 176.094 0.023 0.000 1.040 590 V CA -0.615 61.728 62.300 0.071 0.000 0.913 590 V CB 1.397 33.287 31.823 0.112 0.000 0.992 590 V HN 0.856 nan 8.190 nan 0.000 0.449 591 S N 3.752 119.453 115.700 0.001 0.000 2.569 591 S HA 0.586 5.056 4.470 0.001 0.000 0.280 591 S C -0.204 174.395 174.600 -0.002 0.000 1.111 591 S CA -0.986 57.211 58.200 -0.004 0.000 0.887 591 S CB 2.045 65.234 63.200 -0.018 0.000 1.095 591 S HN 0.586 nan 8.310 nan 0.000 0.476 592 R N 1.018 121.519 120.500 0.001 0.000 2.547 592 R HA 0.220 4.560 4.340 0.001 0.000 0.258 592 R C 0.173 176.472 176.300 -0.002 0.000 1.115 592 R CA -0.229 55.873 56.100 0.004 0.000 1.152 592 R CB -0.637 29.668 30.300 0.008 0.000 1.221 592 R HN 0.717 nan 8.270 nan 0.000 0.539 605 K N 3.026 123.583 120.400 0.262 0.000 2.253 605 K HA 0.468 4.788 4.320 0.001 0.000 0.277 605 K C -2.273 174.421 176.600 0.157 0.000 1.053 605 K CA -1.924 54.458 56.287 0.158 0.000 0.892 605 K CB 0.960 33.515 32.500 0.091 0.000 1.102 605 K HN -0.189 nan 8.250 nan 0.000 0.469 606 P HA -0.021 nan 4.420 nan 0.000 0.264 606 P C 0.082 177.420 177.300 0.064 0.000 1.179 606 P CA 0.380 63.518 63.100 0.064 0.000 0.763 606 P CB 0.973 32.691 31.700 0.030 0.000 0.806 607 G N 0.926 109.760 108.800 0.056 0.000 2.512 607 G HA2 0.514 4.474 3.960 0.001 0.000 0.193 607 G HA3 0.514 4.474 3.960 0.001 0.000 0.193 607 G C 0.217 175.141 174.900 0.039 0.000 1.278 607 G CA 0.542 45.675 45.100 0.056 0.000 0.722 607 G HN 0.854 nan 8.290 nan 0.000 0.925 608 G N -1.016 107.800 108.800 0.026 0.000 2.328 608 G HA2 0.464 4.424 3.960 0.001 0.000 0.295 608 G HA3 0.464 4.424 3.960 0.001 0.000 0.295 608 G C -1.928 172.965 174.900 -0.011 0.000 1.413 608 G CA -0.197 44.909 45.100 0.011 0.000 0.817 608 G HN 0.597 nan 8.290 nan 0.000 0.546 609 V N 1.077 120.978 119.914 -0.022 0.000 2.472 609 V HA 0.527 4.647 4.120 0.001 0.000 0.290 609 V C -0.089 175.958 176.094 -0.078 0.000 1.037 609 V CA -0.897 61.377 62.300 -0.043 0.000 0.908 609 V CB 1.548 33.349 31.823 -0.037 0.000 0.985 609 V HN 0.571 nan 8.190 nan 0.000 0.454 610 I N 4.310 124.809 120.570 -0.118 0.000 2.353 610 I HA 0.561 4.732 4.170 0.001 0.000 0.293 610 I C 0.325 176.295 176.117 -0.244 0.000 0.992 610 I CA 0.346 61.505 61.300 -0.235 0.000 1.268 610 I CB 1.443 39.254 38.000 -0.315 0.000 1.387 610 I HN 0.880 nan 8.210 nan 0.000 0.478 611 S N 4.854 120.340 115.700 -0.357 0.000 2.556 611 S HA 0.317 4.788 4.470 0.001 0.000 0.271 611 S C -0.577 173.501 174.600 -0.870 0.000 1.135 611 S CA -0.810 57.035 58.200 -0.592 0.000 0.858 611 S CB 1.501 64.508 63.200 -0.321 0.000 1.114 611 S HN 0.675 nan 8.310 nan 0.000 0.468 612 C N 3.147 121.720 119.300 -1.213 0.000 2.638 612 C HA 0.268 4.728 4.460 0.001 0.000 0.410 612 C C 2.082 176.853 174.990 -0.365 0.000 1.404 612 C CA -0.102 58.349 59.018 -0.945 0.000 1.651 612 C CB -1.023 26.471 27.740 -0.409 0.000 2.495 612 C HN 1.050 nan 8.230 nan 0.000 0.606 613 R N 3.062 123.431 120.500 -0.219 0.000 2.096 613 R HA -0.129 4.212 4.340 0.001 0.000 0.235 613 R C 2.027 178.294 176.300 -0.055 0.000 1.127 613 R CA 1.959 57.993 56.100 -0.110 0.000 0.968 613 R CB -0.282 29.968 30.300 -0.083 0.000 0.861 613 R HN 0.841 nan 8.270 nan 0.000 0.440 614 N N 0.392 119.092 118.700 0.000 0.000 2.106 614 N HA -0.147 4.594 4.740 0.001 0.000 0.188 614 N C 1.619 177.135 175.510 0.009 0.000 1.029 614 N CA 1.779 54.847 53.050 0.031 0.000 0.848 614 N CB 0.032 38.575 38.487 0.094 0.000 1.007 614 N HN 0.406 nan 8.380 nan 0.000 0.423 615 C N -3.473 115.826 119.300 -0.002 0.000 3.785 615 C HA 0.690 5.150 4.460 0.001 0.000 0.312 615 C C 1.393 176.359 174.990 -0.041 0.000 1.566 615 C CA 0.312 59.327 59.018 -0.004 0.000 1.837 615 C CB 0.018 27.778 27.740 0.033 0.000 2.826 615 C HN 0.475 nan 8.230 nan 0.000 0.667 616 G N 1.438 110.179 108.800 -0.100 0.000 2.143 616 G HA2 -0.240 3.720 3.960 0.001 0.000 0.249 616 G HA3 -0.240 3.720 3.960 0.001 0.000 0.249 616 G C -0.263 174.546 174.900 -0.152 0.000 0.981 616 G CA 0.648 45.668 45.100 -0.134 0.000 0.665 616 G HN 0.900 nan 8.290 nan 0.000 0.528 617 E N 0.557 120.671 120.200 -0.143 0.000 2.417 617 E HA 0.407 4.757 4.350 0.001 0.000 0.261 617 E C 0.839 177.282 176.600 -0.263 0.000 1.000 617 E CA -0.232 56.111 56.400 -0.096 0.000 0.919 617 E CB 0.755 30.508 29.700 0.088 0.000 0.955 617 E HN 0.310 nan 8.360 nan 0.000 0.455 618 V N 6.659 126.510 119.914 -0.106 0.000 2.572 618 V HA -0.037 4.084 4.120 0.001 0.000 0.291 618 V C 0.305 176.480 176.094 0.136 0.000 1.039 618 V CA 0.146 62.396 62.300 -0.083 0.000 1.055 618 V CB 0.528 32.339 31.823 -0.019 0.000 0.969 618 V HN 0.846 nan 8.190 nan 0.000 0.482 619 W N 3.078 124.386 121.300 0.013 0.000 2.873 619 W HA 0.547 5.207 4.660 0.001 0.000 0.282 619 W C 0.889 177.432 176.519 0.039 0.000 1.118 619 W CA 0.442 57.812 57.345 0.043 0.000 1.480 619 W CB -0.051 29.458 29.460 0.082 0.000 0.954 619 W HN 0.851 nan 8.180 nan 0.000 0.591 620 G N -0.139 108.783 108.800 0.203 0.000 2.441 620 G HA2 0.253 4.214 3.960 0.001 0.000 0.222 620 G HA3 0.253 4.214 3.960 0.001 0.000 0.222 620 G C -1.918 172.995 174.900 0.022 0.000 1.254 620 G CA -1.006 44.160 45.100 0.109 0.000 0.959 620 G HN -0.121 nan 8.290 nan 0.000 0.474 621 L N 0.188 121.405 121.223 -0.010 0.000 2.333 621 L HA 0.696 5.036 4.340 0.001 0.000 0.269 621 L C 0.050 176.897 176.870 -0.038 0.000 1.010 621 L CA -0.795 54.021 54.840 -0.040 0.000 0.818 621 L CB 2.214 44.234 42.059 -0.065 0.000 1.306 621 L HN 0.652 nan 8.230 nan 0.000 0.430 622 Q N 2.385 122.173 119.800 -0.021 0.000 2.421 622 Q HA 0.467 4.807 4.340 0.001 0.000 0.242 622 Q C -1.159 174.891 176.000 0.084 0.000 1.024 622 Q CA -0.134 55.689 55.803 0.033 0.000 0.891 622 Q CB 0.883 29.648 28.738 0.044 0.000 1.222 622 Q HN 0.543 nan 8.270 nan 0.000 0.483 623 M N 4.055 123.745 119.600 0.151 0.000 2.404 623 M HA 0.428 4.909 4.480 0.001 0.000 0.338 623 M C -0.688 175.831 176.300 0.365 0.000 1.150 623 M CA -1.013 54.451 55.300 0.273 0.000 1.016 623 M CB 1.429 34.186 32.600 0.262 0.000 1.672 623 M HN 0.503 nan 8.290 nan 0.000 0.448 624 I N 3.108 123.838 120.570 0.267 0.000 2.353 624 I HA 0.316 4.486 4.170 0.001 0.000 0.293 624 I C -0.927 175.214 176.117 0.039 0.000 0.992 624 I CA -0.522 60.862 61.300 0.140 0.000 1.268 624 I CB 0.188 38.243 38.000 0.091 0.000 1.387 624 I HN 0.645 nan 8.210 nan 0.000 0.478 625 Y N 5.605 125.721 120.300 -0.307 0.000 2.396 625 Y HA 0.308 4.859 4.550 0.001 0.000 0.332 625 Y C 0.270 175.947 175.900 -0.371 0.000 1.034 625 Y CA -1.014 56.721 58.100 -0.609 0.000 1.057 625 Y CB 1.293 38.894 38.460 -1.432 0.000 1.220 625 Y HN 0.674 nan 8.280 nan 0.000 0.440 626 K N 4.572 124.484 120.400 -0.813 0.000 3.071 626 K HA -0.262 4.058 4.320 0.001 0.000 0.262 626 K C 0.410 176.859 176.600 -0.253 0.000 0.977 626 K CA 1.212 57.090 56.287 -0.681 0.000 0.721 626 K CB -1.513 30.276 32.500 -1.184 0.000 1.293 626 K HN 0.875 nan 8.250 nan 0.000 0.475 627 S N -2.953 112.666 115.700 -0.134 0.000 3.228 627 S HA -0.153 4.318 4.470 0.001 0.000 0.282 627 S C 0.048 174.705 174.600 0.095 0.000 1.286 627 S CA 1.028 59.229 58.200 0.001 0.000 1.066 627 S CB -0.645 62.569 63.200 0.024 0.000 1.277 627 S HN 0.314 nan 8.310 nan 0.000 0.661 628 V N 1.979 121.964 119.914 0.118 0.000 2.417 628 V HA 0.319 4.439 4.120 0.001 0.000 0.291 628 V C 0.415 176.600 176.094 0.151 0.000 1.024 628 V CA -0.678 61.746 62.300 0.207 0.000 0.861 628 V CB 1.785 33.818 31.823 0.350 0.000 0.985 628 V HN 0.178 nan 8.190 nan 0.000 0.436 629 K N 5.611 126.114 120.400 0.171 0.000 2.338 629 K HA 0.507 4.828 4.320 0.001 0.000 0.290 629 K C -1.006 175.710 176.600 0.193 0.000 1.069 629 K CA -0.012 56.378 56.287 0.171 0.000 0.941 629 K CB 0.442 33.044 32.500 0.170 0.000 1.023 629 K HN 0.501 nan 8.250 nan 0.000 0.477 630 L N 5.843 127.171 121.223 0.174 0.000 2.365 630 L HA 0.426 4.766 4.340 0.001 0.000 0.273 630 L C -2.250 174.726 176.870 0.177 0.000 1.000 630 L CA -2.440 52.492 54.840 0.154 0.000 0.819 630 L CB 2.136 44.209 42.059 0.023 0.000 1.284 630 L HN 0.421 nan 8.230 nan 0.000 0.418 631 P HA 0.123 nan 4.420 nan 0.000 0.282 631 P C -0.777 176.589 177.300 0.110 0.000 1.274 631 P CA -0.213 62.980 63.100 0.154 0.000 0.770 631 P CB 1.329 33.233 31.700 0.340 0.000 0.867 632 V N 5.878 125.816 119.914 0.041 0.000 2.350 632 V HA 0.259 4.379 4.120 0.001 0.000 0.276 632 V C 0.607 176.750 176.094 0.082 0.000 1.028 632 V CA -0.515 61.776 62.300 -0.014 0.000 0.860 632 V CB 0.908 32.620 31.823 -0.185 0.000 0.990 632 V HN 0.369 nan 8.190 nan 0.000 0.453 633 L N 4.998 126.315 121.223 0.156 0.000 2.309 633 L HA 0.531 4.871 4.340 0.001 0.000 0.282 633 L C 0.210 177.364 176.870 0.473 0.000 1.036 633 L CA -0.755 54.274 54.840 0.315 0.000 0.806 633 L CB 1.227 43.512 42.059 0.376 0.000 1.220 633 L HN 0.512 nan 8.230 nan 0.000 0.429 634 K N 1.323 121.910 120.400 0.311 0.000 2.298 634 K HA 0.134 4.454 4.320 0.001 0.000 0.280 634 K C 1.013 177.579 176.600 -0.058 0.000 1.032 634 K CA -0.506 55.891 56.287 0.182 0.000 0.958 634 K CB 1.408 33.956 32.500 0.079 0.000 0.978 634 K HN 0.372 nan 8.250 nan 0.000 0.472 635 V N 2.751 122.327 119.914 -0.563 0.000 2.282 635 V HA -0.312 3.809 4.120 0.001 0.000 0.249 635 V C 1.820 177.529 176.094 -0.642 0.000 1.057 635 V CA 1.660 63.194 62.300 -1.277 0.000 1.032 635 V CB -0.658 30.460 31.823 -1.174 0.000 0.645 635 V HN 0.697 nan 8.190 nan 0.000 0.447 636 R N 1.041 121.328 120.500 -0.355 0.000 2.280 636 R HA -0.043 4.297 4.340 0.001 0.000 0.207 636 R C 2.404 178.628 176.300 -0.128 0.000 1.043 636 R CA 1.186 57.159 56.100 -0.211 0.000 1.006 636 R CB -0.379 29.840 30.300 -0.134 0.000 0.885 636 R HN 0.754 nan 8.270 nan 0.000 0.467 637 S N -0.321 115.318 115.700 -0.101 0.000 2.496 637 S HA 0.089 4.559 4.470 0.001 0.000 0.224 637 S C 0.944 175.445 174.600 -0.166 0.000 0.996 637 S CA 0.304 58.496 58.200 -0.013 0.000 0.927 637 S CB 0.285 63.564 63.200 0.132 0.000 0.774 637 S HN 0.016 nan 8.310 nan 0.000 0.524 638 M N 2.401 121.877 119.600 -0.207 0.000 2.066 638 M HA 0.454 4.934 4.480 0.001 0.000 0.340 638 M C -1.029 175.175 176.300 -0.160 0.000 1.053 638 M CA -0.795 54.375 55.300 -0.217 0.000 0.983 638 M CB 1.188 33.699 32.600 -0.149 0.000 1.520 638 M HN 0.182 nan 8.290 nan 0.000 0.428 639 L N 5.351 126.501 121.223 -0.123 0.000 2.410 639 L HA 0.328 4.668 4.340 0.001 0.000 0.273 639 L C -0.822 176.000 176.870 -0.079 0.000 1.144 639 L CA 0.270 55.058 54.840 -0.087 0.000 0.863 639 L CB 0.279 42.302 42.059 -0.060 0.000 1.140 639 L HN 0.576 nan 8.230 nan 0.000 0.463 640 L N 5.225 126.414 121.223 -0.056 0.000 2.264 640 L HA 0.386 4.726 4.340 0.001 0.000 0.289 640 L C 0.351 177.182 176.870 -0.065 0.000 1.044 640 L CA -0.239 54.583 54.840 -0.031 0.000 0.807 640 L CB 0.929 43.018 42.059 0.050 0.000 1.192 640 L HN 0.598 nan 8.230 nan 0.000 0.425 641 E N 3.281 123.423 120.200 -0.095 0.000 1.936 641 E HA 0.151 4.501 4.350 0.001 0.000 0.267 641 E C -0.280 176.210 176.600 -0.183 0.000 1.076 641 E CA -0.333 55.996 56.400 -0.119 0.000 0.870 641 E CB 0.646 30.281 29.700 -0.109 0.000 1.093 641 E HN 0.658 nan 8.360 nan 0.000 0.411 642 T N 0.425 114.831 114.554 -0.246 0.000 2.936 642 T HA 0.363 4.714 4.350 0.001 0.000 0.282 642 T C -1.856 172.593 174.700 -0.419 0.000 1.003 642 T CA -1.897 59.903 62.100 -0.501 0.000 1.005 642 T CB 1.427 69.842 68.868 -0.755 0.000 1.097 642 T HN 0.062 nan 8.240 nan 0.000 0.532 643 P HA 0.003 nan 4.420 nan 0.000 0.222 643 P C 1.014 178.269 177.300 -0.074 0.000 1.147 643 P CA 0.759 63.749 63.100 -0.183 0.000 0.790 643 P CB 0.065 31.766 31.700 0.002 0.000 0.780 644 Q N -0.676 119.070 119.800 -0.090 0.000 2.247 644 Q HA 0.378 4.719 4.340 0.001 0.000 0.205 644 Q C 0.768 176.768 176.000 -0.001 0.000 0.896 644 Q CA 0.143 55.976 55.803 0.050 0.000 0.950 644 Q CB -0.417 28.452 28.738 0.219 0.000 1.054 644 Q HN 0.158 nan 8.270 nan 0.000 0.482 645 G N 0.300 109.065 108.800 -0.060 0.000 2.655 645 G HA2 -0.213 3.748 3.960 0.001 0.000 0.680 645 G HA3 -0.213 3.748 3.960 0.001 0.000 0.680 645 G C -1.064 173.800 174.900 -0.061 0.000 1.302 645 G CA -0.987 44.084 45.100 -0.048 0.000 0.872 645 G HN 0.245 nan 8.290 nan 0.000 0.540 646 R N -0.168 120.305 120.500 -0.045 0.000 2.491 646 R HA 0.555 4.895 4.340 0.001 0.000 0.283 646 R C 0.687 176.969 176.300 -0.029 0.000 1.072 646 R CA 0.576 56.649 56.100 -0.044 0.000 1.048 646 R CB 0.488 30.765 30.300 -0.037 0.000 0.983 646 R HN 0.926 nan 8.270 nan 0.000 0.450 647 I N -1.178 119.374 120.570 -0.029 0.000 2.644 647 I HA 0.244 4.414 4.170 0.001 0.000 0.291 647 I C -1.271 174.821 176.117 -0.042 0.000 1.180 647 I CA -0.922 60.366 61.300 -0.019 0.000 1.040 647 I CB 2.360 40.368 38.000 0.014 0.000 1.255 647 I HN 0.590 nan 8.210 nan 0.000 0.422 648 Q N 5.218 124.983 119.800 -0.058 0.000 2.398 648 Q HA 0.641 4.981 4.340 0.001 0.000 0.251 648 Q C -0.474 175.453 176.000 -0.122 0.000 0.999 648 Q CA -0.534 55.210 55.803 -0.098 0.000 0.874 648 Q CB 1.593 30.279 28.738 -0.088 0.000 1.215 648 Q HN 0.902 nan 8.270 nan 0.000 0.470 649 A N 4.056 126.770 122.820 -0.176 0.000 2.425 649 A HA 0.159 4.479 4.320 0.001 0.000 0.249 649 A C 0.275 177.709 177.584 -0.249 0.000 1.084 649 A CA -0.178 51.738 52.037 -0.201 0.000 0.781 649 A CB 0.468 19.322 19.000 -0.244 0.000 1.019 649 A HN 0.930 nan 8.150 nan 0.000 0.490 650 K N 0.212 120.499 120.400 -0.188 0.000 2.393 650 K HA 0.106 4.427 4.320 0.001 0.000 0.193 650 K C 0.221 176.702 176.600 -0.198 0.000 1.026 650 K CA 0.711 56.895 56.287 -0.171 0.000 1.064 650 K CB 0.211 32.646 32.500 -0.108 0.000 0.833 650 K HN 0.612 nan 8.250 nan 0.000 0.521 651 K N -0.876 119.384 120.400 -0.234 0.000 2.557 651 K HA 0.073 4.394 4.320 0.001 0.000 0.257 651 K C -0.865 175.599 176.600 -0.226 0.000 0.933 651 K CA -0.597 55.566 56.287 -0.208 0.000 0.820 651 K CB 0.684 33.126 32.500 -0.097 0.000 1.330 651 K HN -0.054 nan 8.250 nan 0.000 0.432 652 W N 1.511 122.667 121.300 -0.241 0.000 2.359 652 W HA -0.204 4.456 4.660 0.001 0.000 0.275 652 W C 1.928 178.280 176.519 -0.280 0.000 1.217 652 W CA 1.427 58.526 57.345 -0.410 0.000 1.196 652 W CB 0.331 29.262 29.460 -0.883 0.000 1.129 652 W HN 0.666 nan 8.180 nan 0.000 0.566 653 S N -0.695 115.040 115.700 0.058 0.000 2.528 653 S HA 0.078 4.548 4.470 0.001 0.000 0.219 653 S C 1.513 176.098 174.600 -0.025 0.000 0.985 653 S CA 0.051 58.270 58.200 0.033 0.000 0.914 653 S CB -0.077 63.145 63.200 0.037 0.000 0.776 653 S HN 0.210 nan 8.310 nan 0.000 0.526 654 R N 1.786 122.253 120.500 -0.056 0.000 2.310 654 R HA 0.203 4.544 4.340 0.001 0.000 0.202 654 R C 0.633 176.886 176.300 -0.077 0.000 0.933 654 R CA 0.254 56.315 56.100 -0.064 0.000 1.054 654 R CB -0.231 30.025 30.300 -0.073 0.000 0.985 654 R HN 0.564 nan 8.270 nan 0.000 0.489 655 V N 0.476 120.317 119.914 -0.123 0.000 2.843 655 V HA 0.121 4.242 4.120 0.001 0.000 0.305 655 V C -1.920 174.096 176.094 -0.131 0.000 1.065 655 V CA -1.339 60.855 62.300 -0.177 0.000 1.116 655 V CB 0.526 32.104 31.823 -0.409 0.000 0.968 655 V HN -0.050 nan 8.190 nan 0.000 0.487 656 P HA 0.271 nan 4.420 nan 0.000 0.258 656 P C -0.626 176.904 177.300 0.383 0.000 1.559 656 P CA 0.322 63.566 63.100 0.241 0.000 0.855 656 P CB -0.804 31.230 31.700 0.555 0.000 1.594 657 F N -5.010 115.021 119.950 0.136 0.000 2.817 657 F HA 0.585 5.112 4.527 0.000 0.000 0.317 657 F C -1.062 174.796 175.800 0.096 0.000 1.168 657 F CA -1.380 56.691 58.000 0.117 0.000 0.911 657 F CB 0.368 39.467 39.000 0.164 0.000 1.337 657 F HN -0.521 nan 8.300 nan 0.000 0.464 658 S N 1.258 117.134 115.700 0.294 0.000 2.438 658 S HA 0.605 5.075 4.470 0.001 0.000 0.293 658 S C -0.741 173.990 174.600 0.218 0.000 1.141 658 S CA -0.681 57.608 58.200 0.149 0.000 1.080 658 S CB 1.335 64.602 63.200 0.110 0.000 0.978 658 S HN 0.540 nan 8.310 nan 0.000 0.479 659 V N 6.867 126.844 119.914 0.105 0.000 2.334 659 V HA 0.267 4.387 4.120 0.001 0.000 0.267 659 V C -1.727 174.394 176.094 0.045 0.000 1.040 659 V CA -1.815 60.551 62.300 0.111 0.000 0.866 659 V CB 0.267 32.126 31.823 0.061 0.000 1.019 659 V HN 0.681 nan 8.190 nan 0.000 0.468 660 P HA 0.095 nan 4.420 nan 0.000 0.269 660 P C -0.438 176.865 177.300 0.005 0.000 1.217 660 P CA -0.283 62.835 63.100 0.030 0.000 0.783 660 P CB 0.714 32.437 31.700 0.039 0.000 0.898 661 D N 0.437 120.840 120.400 0.004 0.000 2.399 661 D HA 0.087 4.727 4.640 0.001 0.000 0.241 661 D C -0.077 176.259 176.300 0.059 0.000 1.133 661 D CA 0.082 54.091 54.000 0.015 0.000 0.890 661 D CB -0.008 40.801 40.800 0.015 0.000 1.201 661 D HN 0.221 nan 8.370 nan 0.000 0.432 662 F N 1.910 121.828 119.950 -0.053 0.000 2.495 662 F HA 0.113 4.640 4.527 0.000 0.000 0.365 662 F C 0.240 176.066 175.800 0.043 0.000 1.090 662 F CA -0.490 57.497 58.000 -0.021 0.000 1.235 662 F CB 0.587 39.551 39.000 -0.061 0.000 1.119 662 F HN 0.063 nan 8.300 nan 0.000 0.562 663 D N 6.199 126.177 120.400 -0.703 0.000 2.464 663 D HA 0.070 4.710 4.640 0.001 0.000 0.243 663 D C 0.661 176.548 176.300 -0.687 0.000 1.104 663 D CA -0.491 53.224 54.000 -0.475 0.000 0.883 663 D CB -0.005 40.656 40.800 -0.231 0.000 1.050 663 D HN 0.493 nan 8.370 nan 0.000 0.524 664 F N 3.603 123.163 119.950 -0.650 0.000 2.115 664 F HA -0.214 4.313 4.527 0.000 0.000 0.300 664 F C 1.622 177.337 175.800 -0.143 0.000 1.092 664 F CA 1.503 59.298 58.000 -0.342 0.000 1.245 664 F CB 0.024 39.040 39.000 0.026 0.000 0.995 664 F HN 0.463 nan 8.300 nan 0.000 0.481 665 L N 0.053 121.152 121.223 -0.207 0.000 2.012 665 L HA -0.281 4.059 4.340 0.001 0.000 0.210 665 L C 2.491 179.197 176.870 -0.274 0.000 1.073 665 L CA 1.894 56.589 54.840 -0.241 0.000 0.748 665 L CB -0.519 41.496 42.059 -0.073 0.000 0.891 665 L HN 0.238 nan 8.230 nan 0.000 0.431 666 Q N -1.026 118.642 119.800 -0.221 0.000 2.123 666 Q HA -0.241 4.099 4.340 0.001 0.000 0.199 666 Q C 2.101 178.008 176.000 -0.155 0.000 0.966 666 Q CA 1.667 57.372 55.803 -0.163 0.000 0.845 666 Q CB -0.343 28.321 28.738 -0.123 0.000 0.907 666 Q HN 0.600 nan 8.270 nan 0.000 0.439 667 H N -0.990 117.901 119.070 -0.298 0.000 2.290 667 H HA -0.183 4.373 4.556 0.000 0.000 0.298 667 H C 2.157 177.373 175.328 -0.186 0.000 1.087 667 H CA 1.719 57.664 56.048 -0.172 0.000 1.291 667 H CB -0.335 29.389 29.762 -0.063 0.000 1.369 667 H HN 0.503 nan 8.280 nan 0.000 0.492 668 C N 1.293 120.373 119.300 -0.366 0.000 2.398 668 C HA -0.127 4.333 4.460 0.001 0.000 0.276 668 C C 3.172 178.013 174.990 -0.248 0.000 1.222 668 C CA 1.595 60.388 59.018 -0.375 0.000 1.746 668 C CB -1.516 25.897 27.740 -0.545 0.000 2.039 668 C HN 0.675 nan 8.230 nan 0.000 0.470 669 A N -0.306 122.387 122.820 -0.212 0.000 1.972 669 A HA -0.165 4.155 4.320 0.001 0.000 0.219 669 A C 1.989 179.498 177.584 -0.124 0.000 1.169 669 A CA 2.018 53.971 52.037 -0.140 0.000 0.635 669 A CB -0.648 18.284 19.000 -0.114 0.000 0.810 669 A HN 0.798 nan 8.150 nan 0.000 0.446 670 E N -0.713 119.397 120.200 -0.150 0.000 2.385 670 E HA 0.025 4.375 4.350 0.001 0.000 0.194 670 E C 0.581 177.099 176.600 -0.138 0.000 1.013 670 E CA 0.438 56.765 56.400 -0.122 0.000 0.866 670 E CB 0.194 29.833 29.700 -0.101 0.000 0.832 670 E HN 0.515 nan 8.360 nan 0.000 0.500 671 N N -0.190 118.392 118.700 -0.198 0.000 2.194 671 N HA 0.028 4.768 4.740 0.001 0.000 0.231 671 N C 0.815 176.257 175.510 -0.113 0.000 1.247 671 N CA 0.029 52.973 53.050 -0.177 0.000 0.884 671 N CB 0.845 39.142 38.487 -0.317 0.000 1.146 671 N HN 0.087 nan 8.380 nan 0.000 0.516 672 L N 1.568 122.732 121.223 -0.098 0.000 2.027 672 L HA -0.040 4.301 4.340 0.001 0.000 0.206 672 L C 2.182 179.033 176.870 -0.031 0.000 1.074 672 L CA 1.830 56.634 54.840 -0.061 0.000 0.745 672 L CB -0.754 41.269 42.059 -0.061 0.000 0.898 672 L HN 0.086 nan 8.230 nan 0.000 0.433 673 S N -1.925 113.757 115.700 -0.030 0.000 2.423 673 S HA -0.156 4.314 4.470 0.001 0.000 0.231 673 S C 1.755 176.351 174.600 -0.007 0.000 1.014 673 S CA 1.109 59.300 58.200 -0.016 0.000 0.965 673 S CB -0.586 62.605 63.200 -0.016 0.000 0.785 673 S HN 0.499 nan 8.310 nan 0.000 0.495 674 D N 1.452 121.846 120.400 -0.009 0.000 2.162 674 D HA 0.135 4.775 4.640 0.001 0.000 0.203 674 D C 1.772 178.080 176.300 0.014 0.000 0.967 674 D CA 0.690 54.692 54.000 0.004 0.000 0.840 674 D CB -0.058 40.746 40.800 0.005 0.000 0.972 674 D HN 0.364 nan 8.370 nan 0.000 0.482 675 L N 0.378 121.608 121.223 0.012 0.000 2.492 675 L HA 0.022 4.362 4.340 0.001 0.000 0.223 675 L C 1.216 178.105 176.870 0.032 0.000 1.132 675 L CA -0.053 54.807 54.840 0.033 0.000 0.850 675 L CB 0.053 42.136 42.059 0.040 0.000 0.966 675 L HN -0.152 nan 8.230 nan 0.000 0.454 676 S N 0.923 116.634 115.700 0.018 0.000 2.533 676 S HA 0.221 4.691 4.470 0.001 0.000 0.282 676 S C 0.088 174.700 174.600 0.021 0.000 1.304 676 S CA -0.598 57.613 58.200 0.018 0.000 1.063 676 S CB 0.186 63.391 63.200 0.008 0.000 0.881 676 S HN 0.116 nan 8.310 nan 0.000 0.493 677 L N 5.082 126.320 121.223 0.024 0.000 2.360 677 L HA 0.260 4.601 4.340 0.001 0.000 0.276 677 L C 0.677 177.556 176.870 0.016 0.000 1.121 677 L CA -0.364 54.489 54.840 0.021 0.000 0.845 677 L CB -0.215 41.858 42.059 0.023 0.000 1.143 677 L HN 0.968 nan 8.230 nan 0.000 0.452 678 D N 0.000 120.408 120.400 0.013 0.000 6.856 678 D HA 0.000 4.640 4.640 0.001 0.000 0.175 678 D CA 0.000 54.006 54.000 0.010 0.000 0.868 678 D CB 0.000 40.806 40.800 0.009 0.000 0.688 678 D HN 0.000 nan 8.370 nan 0.000 0.683