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 3eqt_1_B DATA FIRST_RESID 544 DATA SEQUENCE RQQFPVEHVQ LLCINCMVAV GHGSDLRKVE GTHHVNVNPN FSNYYNVSRD DATA SEQUENCE PVVINKVFKD WKPGGVISCR NCGEVWGLQM IYKSVKLPVL KVRSMLLETP DATA SEQUENCE QGRIQAKKWS RVPFSVPDFD FLQHCAENLS DLSLDLEHHH HH 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 0.000 176.246 176.300 -0.090 0.000 0.893 544 R CA 0.000 56.074 56.100 -0.043 0.000 0.921 544 R CB 0.000 30.278 30.300 -0.037 0.000 0.687 545 Q N 2.650 122.365 119.800 -0.143 0.000 2.283 545 Q HA -0.079 4.116 4.340 -0.241 0.000 0.301 545 Q C -0.925 174.836 176.000 -0.399 0.000 1.063 545 Q CA 0.680 56.312 55.803 -0.285 0.000 0.952 545 Q CB 0.698 29.199 28.738 -0.396 0.000 1.166 545 Q HN 0.292 nan 8.270 nan 0.000 0.381 546 Q N 4.044 123.643 119.800 -0.336 0.000 2.325 546 Q HA 0.327 4.522 4.340 -0.241 0.000 0.262 546 Q C -1.513 174.336 176.000 -0.250 0.000 0.968 546 Q CA -0.589 55.091 55.803 -0.204 0.000 0.877 546 Q CB 0.719 29.424 28.738 -0.054 0.000 1.253 546 Q HN 0.605 nan 8.270 nan 0.000 0.448 547 F N 3.876 123.904 119.950 0.131 0.000 2.377 547 F HA 0.457 4.839 4.527 -0.242 0.000 0.328 547 F C -1.752 174.090 175.800 0.070 0.000 1.094 547 F CA -2.276 55.789 58.000 0.107 0.000 1.093 547 F CB 0.527 39.592 39.000 0.107 0.000 1.214 547 F HN 0.490 nan 8.300 nan 0.000 0.518 548 P HA -0.009 nan 4.420 nan 0.000 0.268 548 P C 0.823 178.102 177.300 -0.035 0.000 1.205 548 P CA -0.075 63.015 63.100 -0.017 0.000 0.771 548 P CB 0.766 32.301 31.700 -0.274 0.000 0.858 549 V N 1.843 121.734 119.914 -0.039 0.000 2.594 549 V HA -0.233 3.742 4.120 -0.241 0.000 0.253 549 V C 1.563 177.562 176.094 -0.159 0.000 1.069 549 V CA 1.972 64.210 62.300 -0.103 0.000 1.082 549 V CB -1.598 30.226 31.823 0.002 0.000 0.680 549 V HN 0.633 nan 8.190 nan 0.000 0.469 550 E N 0.069 120.173 120.200 -0.161 0.000 2.418 550 E HA -0.197 4.009 4.350 -0.241 0.000 0.197 550 E C 1.585 178.183 176.600 -0.003 0.000 1.026 550 E CA 1.526 57.854 56.400 -0.119 0.000 0.862 550 E CB -0.707 28.897 29.700 -0.160 0.000 0.799 550 E HN 0.846 nan 8.360 nan 0.000 0.518 551 H N 0.052 119.075 119.070 -0.078 0.000 2.517 551 H HA 0.273 4.684 4.556 -0.241 0.000 0.282 551 H C -0.749 174.457 175.328 -0.203 0.000 1.023 551 H CA -0.701 55.287 56.048 -0.100 0.000 1.169 551 H CB 0.907 30.641 29.762 -0.047 0.000 1.454 551 H HN -0.029 nan 8.280 nan 0.000 0.556 552 V N 2.160 121.981 119.914 -0.156 0.000 2.444 552 V HA 0.174 4.149 4.120 -0.241 0.000 0.294 552 V C -0.393 175.559 176.094 -0.237 0.000 1.022 552 V CA -0.858 61.254 62.300 -0.314 0.000 0.850 552 V CB 1.788 33.194 31.823 -0.695 0.000 0.992 552 V HN 0.313 nan 8.190 nan 0.000 0.426 553 Q N 4.447 124.129 119.800 -0.197 0.000 2.257 553 Q HA 0.763 4.958 4.340 -0.241 0.000 0.262 553 Q C -1.249 174.630 176.000 -0.202 0.000 0.997 553 Q CA -0.800 54.882 55.803 -0.201 0.000 0.873 553 Q CB 2.726 31.358 28.738 -0.177 0.000 1.312 553 Q HN 0.593 nan 8.270 nan 0.000 0.450 554 L N 2.640 123.721 121.223 -0.235 0.000 2.307 554 L HA 0.577 4.772 4.340 -0.241 0.000 0.284 554 L C -0.775 175.978 176.870 -0.195 0.000 1.023 554 L CA -0.574 54.147 54.840 -0.198 0.000 0.810 554 L CB 0.718 42.649 42.059 -0.213 0.000 1.231 554 L HN 0.366 nan 8.230 nan 0.000 0.423 555 L N 2.077 123.208 121.223 -0.153 0.000 2.370 555 L HA 0.460 4.655 4.340 -0.241 0.000 0.266 555 L C -0.261 176.551 176.870 -0.096 0.000 1.002 555 L CA -0.704 54.078 54.840 -0.097 0.000 0.818 555 L CB 2.406 44.431 42.059 -0.057 0.000 1.325 555 L HN 0.628 nan 8.230 nan 0.000 0.418 556 C N 2.876 122.183 119.300 0.011 0.000 2.651 556 C HA 0.098 4.413 4.460 -0.241 0.000 0.410 556 C C 2.015 177.056 174.990 0.085 0.000 1.372 556 C CA -0.262 58.824 59.018 0.113 0.000 1.707 556 C CB -0.775 27.221 27.740 0.425 0.000 2.501 556 C HN 0.878 nan 8.230 nan 0.000 0.598 557 I N 5.082 125.680 120.570 0.048 0.000 2.657 557 I HA -0.154 3.871 4.170 -0.241 0.000 0.261 557 I C 1.972 178.128 176.117 0.065 0.000 1.212 557 I CA 1.549 62.867 61.300 0.030 0.000 1.453 557 I CB -0.468 37.536 38.000 0.007 0.000 1.092 557 I HN 0.889 nan 8.210 nan 0.000 0.452 558 N N 0.028 118.800 118.700 0.120 0.000 2.349 558 N HA -0.133 4.462 4.740 -0.241 0.000 0.202 558 N C 2.067 177.630 175.510 0.087 0.000 1.041 558 N CA 1.371 54.483 53.050 0.102 0.000 0.970 558 N CB -0.039 38.523 38.487 0.125 0.000 1.173 558 N HN 0.531 nan 8.380 nan 0.000 0.493 559 C N 1.143 120.511 119.300 0.113 0.000 2.481 559 C HA 0.332 4.647 4.460 -0.241 0.000 0.275 559 C C 1.338 176.378 174.990 0.083 0.000 1.419 559 C CA -0.134 58.938 59.018 0.091 0.000 1.773 559 C CB -1.162 26.639 27.740 0.103 0.000 1.862 559 C HN 0.653 nan 8.230 nan 0.000 0.530 560 M N -0.611 119.044 119.600 0.091 0.000 2.732 560 M HA -0.140 4.195 4.480 -0.241 0.000 0.207 560 M C -0.005 176.336 176.300 0.068 0.000 0.513 560 M CA 0.554 55.890 55.300 0.060 0.000 0.652 560 M CB -2.325 30.295 32.600 0.034 0.000 2.410 560 M HN 0.454 nan 8.290 nan 0.000 0.660 561 V N 1.437 121.420 119.914 0.115 0.000 2.649 561 V HA 0.698 4.674 4.120 -0.241 0.000 0.292 561 V C 0.831 176.988 176.094 0.106 0.000 1.055 561 V CA 0.387 62.766 62.300 0.130 0.000 1.023 561 V CB 1.750 33.693 31.823 0.199 0.000 0.992 561 V HN 0.423 nan 8.190 nan 0.000 0.480 562 A N 5.619 128.482 122.820 0.071 0.000 2.410 562 A HA 0.440 4.616 4.320 -0.241 0.000 0.292 562 A C 0.755 178.297 177.584 -0.071 0.000 1.232 562 A CA 0.308 52.330 52.037 -0.025 0.000 0.893 562 A CB 0.307 19.282 19.000 -0.042 0.000 1.131 562 A HN 1.738 nan 8.150 nan 0.000 0.530 563 V N 1.073 120.877 119.914 -0.184 0.000 3.431 563 V HA 0.611 4.586 4.120 -0.241 0.000 0.253 563 V C 0.779 176.571 176.094 -0.504 0.000 1.184 563 V CA 0.891 62.921 62.300 -0.450 0.000 1.104 563 V CB -0.574 31.270 31.823 0.035 0.000 0.799 563 V HN 1.181 nan 8.190 nan 0.000 0.462 564 G N -0.877 107.666 108.800 -0.428 0.000 2.554 564 G HA2 0.653 4.469 3.960 -0.241 0.000 0.306 564 G HA3 0.653 4.469 3.960 -0.241 0.000 0.306 564 G C -2.106 172.390 174.900 -0.673 0.000 1.320 564 G CA -0.766 44.045 45.100 -0.482 0.000 0.800 564 G HN 0.479 nan 8.290 nan 0.000 0.481 565 H N -1.572 117.384 119.070 -0.190 0.000 2.690 565 H HA 0.544 4.955 4.556 -0.242 0.000 0.368 565 H C 1.185 176.407 175.328 -0.177 0.000 1.150 565 H CA -0.013 55.938 56.048 -0.162 0.000 1.174 565 H CB 1.990 31.682 29.762 -0.118 0.000 1.684 565 H HN 0.729 nan 8.280 nan 0.000 0.538 566 G N 0.282 109.018 108.800 -0.107 0.000 2.462 566 G HA2 -0.289 3.526 3.960 -0.241 0.000 0.220 566 G HA3 -0.289 3.526 3.960 -0.241 0.000 0.220 566 G C 1.419 176.281 174.900 -0.063 0.000 1.121 566 G CA 1.119 46.108 45.100 -0.185 0.000 0.758 566 G HN 0.630 nan 8.290 nan 0.000 0.559 567 S N 0.372 116.043 115.700 -0.049 0.000 2.507 567 S HA -0.029 4.296 4.470 -0.241 0.000 0.235 567 S C 1.320 175.903 174.600 -0.029 0.000 0.988 567 S CA 1.129 59.308 58.200 -0.035 0.000 0.944 567 S CB 0.044 63.208 63.200 -0.059 0.000 0.762 567 S HN 0.280 nan 8.310 nan 0.000 0.526 568 D N 1.163 121.542 120.400 -0.034 0.000 2.339 568 D HA 0.275 4.770 4.640 -0.241 0.000 0.217 568 D C 0.222 176.473 176.300 -0.082 0.000 1.050 568 D CA 0.112 54.082 54.000 -0.050 0.000 0.856 568 D CB 0.099 40.861 40.800 -0.063 0.000 0.922 568 D HN 0.438 nan 8.370 nan 0.000 0.518 569 L N 1.006 122.183 121.223 -0.076 0.000 2.357 569 L HA 0.418 4.614 4.340 -0.241 0.000 0.273 569 L C 0.565 177.361 176.870 -0.123 0.000 1.080 569 L CA -0.461 54.303 54.840 -0.127 0.000 0.803 569 L CB 0.988 42.980 42.059 -0.112 0.000 1.174 569 L HN -0.317 nan 8.230 nan 0.000 0.443 570 R N 1.695 122.075 120.500 -0.200 0.000 2.740 570 R HA 0.472 4.667 4.340 -0.241 0.000 0.273 570 R C -1.272 174.800 176.300 -0.381 0.000 0.998 570 R CA -1.002 54.990 56.100 -0.180 0.000 0.900 570 R CB 2.197 32.510 30.300 0.022 0.000 1.223 570 R HN 0.501 nan 8.270 nan 0.000 0.466 571 K N 1.118 121.286 120.400 -0.387 0.000 2.185 571 K HA 0.478 4.654 4.320 -0.241 0.000 0.269 571 K C -0.496 175.930 176.600 -0.291 0.000 0.987 571 K CA -0.686 55.290 56.287 -0.519 0.000 0.865 571 K CB 2.001 34.207 32.500 -0.489 0.000 1.090 571 K HN 0.155 nan 8.250 nan 0.000 0.450 572 V N 3.328 123.048 119.914 -0.323 0.000 2.398 572 V HA 0.096 4.071 4.120 -0.241 0.000 0.286 572 V C 0.383 176.380 176.094 -0.161 0.000 1.026 572 V CA -0.342 61.796 62.300 -0.269 0.000 0.868 572 V CB 0.868 32.417 31.823 -0.458 0.000 0.982 572 V HN 0.940 nan 8.190 nan 0.000 0.443 573 E N 3.299 123.453 120.200 -0.078 0.000 3.170 573 E HA -0.278 3.927 4.350 -0.241 0.000 0.284 573 E C 1.269 177.808 176.600 -0.101 0.000 0.967 573 E CA 0.589 56.966 56.400 -0.039 0.000 0.919 573 E CB -1.293 28.411 29.700 0.007 0.000 1.469 573 E HN 1.501 nan 8.360 nan 0.000 0.444 574 G N -0.646 108.075 108.800 -0.132 0.000 2.175 574 G HA2 -0.443 3.372 3.960 -0.241 0.000 0.265 574 G HA3 -0.443 3.372 3.960 -0.241 0.000 0.265 574 G C 0.734 175.538 174.900 -0.160 0.000 0.979 574 G CA 2.017 47.035 45.100 -0.137 0.000 0.663 574 G HN 0.712 nan 8.290 nan 0.000 0.533 575 T N -4.760 109.649 114.554 -0.243 0.000 3.358 575 T HA 0.248 4.454 4.350 -0.241 0.000 0.263 575 T C 0.785 175.346 174.700 -0.232 0.000 0.998 575 T CA 0.462 62.416 62.100 -0.244 0.000 1.130 575 T CB 0.367 69.008 68.868 -0.378 0.000 1.165 575 T HN 0.363 nan 8.240 nan 0.000 0.426 576 H N 2.330 121.309 119.070 -0.152 0.000 2.886 576 H HA 0.323 4.736 4.556 -0.239 0.000 0.329 576 H C -0.621 174.496 175.328 -0.352 0.000 1.044 576 H CA 0.390 56.318 56.048 -0.201 0.000 1.456 576 H CB 0.103 29.653 29.762 -0.354 0.000 1.464 576 H HN 0.477 nan 8.280 nan 0.000 0.573 577 H N 1.561 120.433 119.070 -0.331 0.000 2.581 577 H HA 0.295 4.705 4.556 -0.242 0.000 0.308 577 H C 0.009 175.106 175.328 -0.385 0.000 1.040 577 H CA -0.597 55.107 56.048 -0.573 0.000 1.231 577 H CB 0.681 29.629 29.762 -1.357 0.000 1.396 577 H HN 0.422 nan 8.280 nan 0.000 0.467 578 V N 1.296 121.013 119.914 -0.329 0.000 2.881 578 V HA 0.504 4.479 4.120 -0.241 0.000 0.316 578 V C 0.152 176.112 176.094 -0.224 0.000 1.070 578 V CA -1.086 61.057 62.300 -0.262 0.000 0.976 578 V CB 2.247 33.851 31.823 -0.365 0.000 1.038 578 V HN 0.686 nan 8.190 nan 0.000 0.446 579 N N 1.799 120.396 118.700 -0.172 0.000 2.419 579 N HA 0.341 4.937 4.740 -0.241 0.000 0.277 579 N C 0.256 175.748 175.510 -0.030 0.000 1.006 579 N CA 0.002 52.927 53.050 -0.208 0.000 0.923 579 N CB 2.012 40.166 38.487 -0.555 0.000 1.140 579 N HN 0.937 nan 8.380 nan 0.000 0.488 580 V N 0.842 120.770 119.914 0.024 0.000 3.542 580 V HA 0.295 4.270 4.120 -0.241 0.000 0.296 580 V C 0.635 176.860 176.094 0.218 0.000 1.364 580 V CA -0.562 61.845 62.300 0.178 0.000 1.118 580 V CB -0.619 31.366 31.823 0.269 0.000 0.972 580 V HN 0.528 nan 8.190 nan 0.000 0.430 581 N N 3.035 121.826 118.700 0.153 0.000 2.411 581 N HA 0.244 4.840 4.740 -0.241 0.000 0.259 581 N C -1.109 174.555 175.510 0.258 0.000 1.103 581 N CA -1.532 51.618 53.050 0.167 0.000 0.954 581 N CB 1.959 40.529 38.487 0.137 0.000 1.085 581 N HN 0.203 nan 8.380 nan 0.000 0.485 582 P HA -0.151 nan 4.420 nan 0.000 0.218 582 P C 0.875 178.309 177.300 0.223 0.000 1.148 582 P CA 0.950 64.177 63.100 0.211 0.000 0.822 582 P CB 0.352 32.131 31.700 0.131 0.000 0.784 583 N N -0.927 117.905 118.700 0.220 0.000 2.519 583 N HA -0.132 4.463 4.740 -0.241 0.000 0.186 583 N C 1.384 177.120 175.510 0.377 0.000 1.062 583 N CA 0.292 53.487 53.050 0.241 0.000 0.910 583 N CB -0.477 38.143 38.487 0.221 0.000 0.958 583 N HN 0.032 nan 8.380 nan 0.000 0.445 584 F N 1.552 121.646 119.950 0.240 0.000 2.407 584 F HA 0.009 4.390 4.527 -0.243 0.000 0.299 584 F C 2.231 178.239 175.800 0.348 0.000 1.097 584 F CA 0.640 58.832 58.000 0.321 0.000 1.422 584 F CB -0.328 38.848 39.000 0.293 0.000 1.067 584 F HN -0.073 nan 8.300 nan 0.000 0.539 585 S N 0.431 116.173 115.700 0.071 0.000 2.387 585 S HA -0.280 4.045 4.470 -0.241 0.000 0.230 585 S C 1.600 175.837 174.600 -0.605 0.000 1.035 585 S CA 1.728 59.627 58.200 -0.502 0.000 1.014 585 S CB -0.827 62.259 63.200 -0.191 0.000 0.836 585 S HN 0.591 nan 8.310 nan 0.000 0.466 586 N N -0.244 118.331 118.700 -0.209 0.000 2.585 586 N HA -0.076 4.519 4.740 -0.241 0.000 0.188 586 N C 0.368 175.658 175.510 -0.366 0.000 1.102 586 N CA 0.675 53.569 53.050 -0.259 0.000 0.920 586 N CB -0.059 38.304 38.487 -0.207 0.000 0.963 586 N HN 0.466 nan 8.380 nan 0.000 0.447 587 Y N -1.006 119.133 120.300 -0.268 0.000 2.467 587 Y HA 0.160 4.565 4.550 -0.242 0.000 0.250 587 Y C -0.429 175.414 175.900 -0.095 0.000 1.155 587 Y CA -0.599 57.449 58.100 -0.086 0.000 1.249 587 Y CB 0.072 38.595 38.460 0.105 0.000 1.146 587 Y HN 0.042 nan 8.280 nan 0.000 0.524 588 Y N -2.846 117.361 120.300 -0.154 0.000 2.615 588 Y HA 0.650 5.056 4.550 -0.241 0.000 0.341 588 Y C -0.995 174.773 175.900 -0.221 0.000 1.089 588 Y CA -2.160 55.754 58.100 -0.310 0.000 1.049 588 Y CB 0.876 39.139 38.460 -0.327 0.000 1.296 588 Y HN -0.295 nan 8.280 nan 0.000 0.470 589 N N 0.395 119.097 118.700 0.003 0.000 2.430 589 N HA 0.662 5.258 4.740 -0.241 0.000 0.298 589 N C -1.650 173.916 175.510 0.093 0.000 1.130 589 N CA -0.651 52.397 53.050 -0.003 0.000 0.894 589 N CB 2.523 40.966 38.487 -0.074 0.000 1.209 589 N HN 0.531 nan 8.380 nan 0.000 0.503 590 V N 0.893 120.851 119.914 0.074 0.000 2.483 590 V HA 0.253 4.228 4.120 -0.241 0.000 0.297 590 V C 0.129 176.245 176.094 0.037 0.000 1.027 590 V CA -0.998 61.351 62.300 0.081 0.000 0.855 590 V CB 1.366 33.267 31.823 0.129 0.000 0.995 590 V HN 0.779 nan 8.190 nan 0.000 0.424 591 S N 4.412 120.127 115.700 0.024 0.000 2.531 591 S HA 0.352 4.677 4.470 -0.241 0.000 0.279 591 S C 0.087 174.702 174.600 0.025 0.000 1.305 591 S CA -0.470 57.739 58.200 0.016 0.000 1.058 591 S CB 0.482 63.688 63.200 0.011 0.000 0.899 591 S HN 0.714 nan 8.310 nan 0.000 0.493 592 R N 2.344 122.856 120.500 0.020 0.000 2.608 592 R HA 0.245 4.440 4.340 -0.241 0.000 0.277 592 R C -1.185 175.128 176.300 0.021 0.000 1.341 592 R CA 0.009 56.124 56.100 0.024 0.000 1.199 592 R CB -0.422 29.890 30.300 0.020 0.000 1.156 592 R HN 0.710 nan 8.270 nan 0.000 0.558 593 D N 4.092 124.507 120.400 0.026 0.000 2.227 593 D HA 0.046 4.541 4.640 -0.241 0.000 0.176 593 D C -2.666 173.654 176.300 0.034 0.000 1.228 593 D CA -0.763 53.251 54.000 0.025 0.000 1.043 593 D CB 1.564 42.375 40.800 0.019 0.000 1.758 593 D HN 0.314 nan 8.370 nan 0.000 0.544 594 P HA 0.033 nan 4.420 nan 0.000 0.268 594 P C 0.303 177.635 177.300 0.054 0.000 1.208 594 P CA -0.316 62.816 63.100 0.053 0.000 0.777 594 P CB 1.026 32.758 31.700 0.053 0.000 0.875 595 V N 2.910 122.868 119.914 0.073 0.000 2.740 595 V HA -0.021 3.954 4.120 -0.241 0.000 0.303 595 V C 0.822 176.958 176.094 0.070 0.000 1.054 595 V CA 0.026 62.372 62.300 0.078 0.000 1.106 595 V CB 0.970 32.858 31.823 0.108 0.000 0.957 595 V HN 0.265 nan 8.190 nan 0.000 0.486 596 V N 6.679 126.625 119.914 0.053 0.000 2.439 596 V HA 0.483 4.459 4.120 -0.241 0.000 0.282 596 V C -0.049 176.068 176.094 0.037 0.000 1.039 596 V CA -0.247 62.072 62.300 0.031 0.000 0.913 596 V CB 1.326 33.159 31.823 0.016 0.000 0.983 596 V HN 0.635 nan 8.190 nan 0.000 0.460 597 I N 3.995 124.568 120.570 0.005 0.000 2.500 597 I HA 0.361 4.386 4.170 -0.241 0.000 0.286 597 I C -0.406 175.652 176.117 -0.098 0.000 1.063 597 I CA -0.583 60.714 61.300 -0.005 0.000 1.062 597 I CB 1.938 39.964 38.000 0.043 0.000 1.223 597 I HN 0.455 nan 8.210 nan 0.000 0.435 598 N N 5.710 124.365 118.700 -0.075 0.000 3.243 598 N HA 0.171 4.766 4.740 -0.241 0.000 0.310 598 N C -0.639 174.772 175.510 -0.166 0.000 1.313 598 N CA 0.130 53.117 53.050 -0.106 0.000 1.204 598 N CB 0.032 38.484 38.487 -0.058 0.000 1.483 598 N HN 0.451 nan 8.380 nan 0.000 0.553 599 K N -0.370 119.841 120.400 -0.314 0.000 2.557 599 K HA 0.341 4.516 4.320 -0.241 0.000 0.257 599 K C -1.775 174.308 176.600 -0.862 0.000 0.933 599 K CA -0.659 55.342 56.287 -0.476 0.000 0.820 599 K CB 1.984 34.241 32.500 -0.405 0.000 1.330 599 K HN -0.077 nan 8.250 nan 0.000 0.432 600 V N 5.599 125.104 119.914 -0.681 0.000 2.407 600 V HA 0.549 4.524 4.120 -0.241 0.000 0.278 600 V C -1.226 174.444 176.094 -0.707 0.000 1.037 600 V CA -0.312 61.589 62.300 -0.665 0.000 0.900 600 V CB 0.372 31.995 31.823 -0.334 0.000 0.983 600 V HN 0.612 nan 8.190 nan 0.000 0.459 601 F N 5.330 125.064 119.950 -0.361 0.000 2.443 601 F HA 0.473 4.944 4.527 -0.093 0.000 0.335 601 F C 1.210 176.845 175.800 -0.275 0.000 1.104 601 F CA -0.657 57.108 58.000 -0.393 0.000 1.013 601 F CB 1.799 40.293 39.000 -0.843 0.000 1.136 601 F HN 0.480 nan 8.300 nan 0.000 0.470 602 K N 0.931 121.347 120.400 0.026 0.000 2.009 602 K HA -0.171 4.004 4.320 -0.241 0.000 0.210 602 K C 0.770 177.337 176.600 -0.056 0.000 1.049 602 K CA 1.967 58.244 56.287 -0.017 0.000 0.929 602 K CB 0.056 32.565 32.500 0.015 0.000 0.714 602 K HN 0.646 nan 8.250 nan 0.000 0.440 603 D N -1.196 119.185 120.400 -0.032 0.000 2.360 603 D HA 0.008 4.504 4.640 -0.241 0.000 0.210 603 D C 0.188 176.384 176.300 -0.173 0.000 1.047 603 D CA 0.292 54.170 54.000 -0.202 0.000 0.854 603 D CB 0.331 40.946 40.800 -0.307 0.000 0.936 603 D HN 0.350 nan 8.370 nan 0.000 0.514 604 W N 1.554 122.800 121.300 -0.090 0.000 3.074 604 W HA 0.472 5.039 4.660 -0.156 0.000 0.332 604 W C -1.573 175.027 176.519 0.135 0.000 1.253 604 W CA -1.025 56.313 57.345 -0.013 0.000 1.180 604 W CB 0.802 30.306 29.460 0.074 0.000 1.445 604 W HN -0.347 nan 8.180 nan 0.000 0.573 605 K N 1.558 122.144 120.400 0.311 0.000 2.477 605 K HA 0.629 4.804 4.320 -0.241 0.000 0.255 605 K C -2.877 173.965 176.600 0.405 0.000 0.952 605 K CA -1.814 54.543 56.287 0.117 0.000 0.826 605 K CB 2.857 35.374 32.500 0.029 0.000 1.331 605 K HN 0.055 nan 8.250 nan 0.000 0.437 606 P HA 0.115 nan 4.420 nan 0.000 0.274 606 P C -0.479 176.946 177.300 0.209 0.000 1.231 606 P CA 0.034 63.356 63.100 0.369 0.000 0.790 606 P CB 1.397 33.270 31.700 0.289 0.000 0.951 607 G N 0.784 109.690 108.800 0.177 0.000 3.212 607 G HA2 0.607 4.422 3.960 -0.241 0.000 0.188 607 G HA3 0.607 4.422 3.960 -0.241 0.000 0.188 607 G C -0.069 174.888 174.900 0.095 0.000 1.254 607 G CA -0.600 44.572 45.100 0.120 0.000 0.957 607 G HN 0.593 nan 8.290 nan 0.000 0.596 608 G N -1.516 107.332 108.800 0.079 0.000 2.651 608 G HA2 0.421 4.236 3.960 -0.241 0.000 0.260 608 G HA3 0.421 4.236 3.960 -0.241 0.000 0.260 608 G C -0.341 174.591 174.900 0.053 0.000 1.216 608 G CA -0.203 44.935 45.100 0.063 0.000 0.913 608 G HN 0.568 nan 8.290 nan 0.000 0.535 609 V N 0.954 120.892 119.914 0.040 0.000 2.530 609 V HA 0.220 4.196 4.120 -0.241 0.000 0.282 609 V C 0.521 176.618 176.094 0.006 0.000 1.048 609 V CA -0.040 62.276 62.300 0.027 0.000 0.997 609 V CB 0.946 32.782 31.823 0.022 0.000 0.987 609 V HN 0.405 nan 8.190 nan 0.000 0.477 610 I N 4.808 125.370 120.570 -0.015 0.000 2.437 610 I HA 0.587 4.612 4.170 -0.241 0.000 0.298 610 I C 0.139 176.164 176.117 -0.152 0.000 0.984 610 I CA 0.092 61.349 61.300 -0.073 0.000 1.214 610 I CB 1.938 39.834 38.000 -0.175 0.000 1.365 610 I HN 0.807 nan 8.210 nan 0.000 0.469 611 S N 3.813 119.325 115.700 -0.314 0.000 2.570 611 S HA 0.243 4.568 4.470 -0.241 0.000 0.270 611 S C -0.681 173.330 174.600 -0.982 0.000 1.149 611 S CA -0.883 56.937 58.200 -0.634 0.000 0.837 611 S CB 1.294 64.296 63.200 -0.329 0.000 1.124 611 S HN 0.738 nan 8.310 nan 0.000 0.465 612 C N 2.224 120.702 119.300 -1.370 0.000 2.523 612 C HA 0.202 4.517 4.460 -0.241 0.000 0.406 612 C C 2.014 176.764 174.990 -0.400 0.000 1.449 612 C CA 0.177 58.625 59.018 -0.951 0.000 1.588 612 C CB -0.851 26.733 27.740 -0.261 0.000 2.514 612 C HN 1.096 nan 8.230 nan 0.000 0.606 613 R N 3.676 124.022 120.500 -0.257 0.000 2.307 613 R HA -0.046 4.149 4.340 -0.241 0.000 0.199 613 R C 1.985 178.231 176.300 -0.090 0.000 1.000 613 R CA 1.255 57.263 56.100 -0.153 0.000 1.023 613 R CB -0.262 29.951 30.300 -0.145 0.000 0.908 613 R HN 0.911 nan 8.270 nan 0.000 0.473 614 N N -0.328 118.346 118.700 -0.044 0.000 2.428 614 N HA -0.087 4.509 4.740 -0.241 0.000 0.181 614 N C 1.530 177.037 175.510 -0.004 0.000 1.028 614 N CA 1.375 54.425 53.050 0.000 0.000 0.877 614 N CB 0.181 38.709 38.487 0.069 0.000 1.064 614 N HN 0.386 nan 8.380 nan 0.000 0.434 615 C N -1.933 117.364 119.300 -0.004 0.000 3.403 615 C HA 0.628 4.943 4.460 -0.241 0.000 0.317 615 C C 1.469 176.436 174.990 -0.038 0.000 1.346 615 C CA 0.591 59.608 59.018 -0.002 0.000 1.743 615 C CB -0.070 27.694 27.740 0.041 0.000 2.308 615 C HN 0.478 nan 8.230 nan 0.000 0.675 616 G N 0.873 109.614 108.800 -0.098 0.000 2.159 616 G HA2 -0.183 3.633 3.960 -0.241 0.000 0.256 616 G HA3 -0.183 3.633 3.960 -0.241 0.000 0.256 616 G C -0.185 174.636 174.900 -0.131 0.000 0.977 616 G CA 0.438 45.461 45.100 -0.128 0.000 0.652 616 G HN 0.688 nan 8.290 nan 0.000 0.531 617 E N 0.339 120.475 120.200 -0.106 0.000 2.384 617 E HA 0.311 4.516 4.350 -0.241 0.000 0.266 617 E C 0.779 177.294 176.600 -0.142 0.000 1.012 617 E CA -0.125 56.257 56.400 -0.031 0.000 0.901 617 E CB 1.171 30.947 29.700 0.127 0.000 0.967 617 E HN 0.168 nan 8.360 nan 0.000 0.435 618 V N 5.495 125.397 119.914 -0.020 0.000 2.508 618 V HA -0.075 3.901 4.120 -0.241 0.000 0.281 618 V C 0.612 176.832 176.094 0.210 0.000 1.041 618 V CA 0.066 62.366 62.300 -0.000 0.000 1.016 618 V CB 0.431 32.277 31.823 0.038 0.000 0.984 618 V HN 0.750 nan 8.190 nan 0.000 0.478 619 W N 3.360 124.681 121.300 0.035 0.000 2.907 619 W HA 0.508 5.022 4.660 -0.244 0.000 0.271 619 W C 1.129 177.674 176.519 0.044 0.000 1.253 619 W CA 0.473 57.846 57.345 0.048 0.000 1.501 619 W CB -0.182 29.317 29.460 0.065 0.000 1.047 619 W HN 0.845 nan 8.180 nan 0.000 0.610 620 G N 0.220 109.158 108.800 0.230 0.000 2.480 620 G HA2 0.246 4.061 3.960 -0.241 0.000 0.109 620 G HA3 0.246 4.061 3.960 -0.241 0.000 0.109 620 G C -1.530 173.420 174.900 0.083 0.000 1.172 620 G CA -0.239 44.949 45.100 0.147 0.000 1.091 620 G HN 0.216 nan 8.290 nan 0.000 0.464 621 L N -1.897 119.355 121.223 0.049 0.000 2.469 621 L HA 0.885 5.080 4.340 -0.241 0.000 0.256 621 L C -0.561 176.296 176.870 -0.023 0.000 1.006 621 L CA -0.926 53.928 54.840 0.024 0.000 0.832 621 L CB 2.204 44.296 42.059 0.055 0.000 1.421 621 L HN 0.783 nan 8.230 nan 0.000 0.410 622 Q N 2.330 122.130 119.800 -0.000 0.000 2.288 622 Q HA 0.428 4.623 4.340 -0.241 0.000 0.254 622 Q C -0.999 175.001 176.000 -0.000 0.000 0.932 622 Q CA -0.444 55.358 55.803 -0.002 0.000 0.902 622 Q CB 1.403 30.174 28.738 0.056 0.000 1.203 622 Q HN 0.790 nan 8.270 nan 0.000 0.415 623 M N 5.848 125.405 119.600 -0.071 0.000 2.227 623 M HA 0.402 4.737 4.480 -0.241 0.000 0.335 623 M C -1.537 174.791 176.300 0.046 0.000 1.053 623 M CA -0.573 54.665 55.300 -0.104 0.000 0.973 623 M CB 0.949 33.257 32.600 -0.487 0.000 1.623 623 M HN 0.661 nan 8.290 nan 0.000 0.434 624 I N 5.936 126.628 120.570 0.204 0.000 2.313 624 I HA 0.161 4.186 4.170 -0.241 0.000 0.286 624 I C -1.286 174.987 176.117 0.261 0.000 1.091 624 I CA -0.536 60.884 61.300 0.200 0.000 1.216 624 I CB 0.100 38.206 38.000 0.178 0.000 1.434 624 I HN 0.631 nan 8.210 nan 0.000 0.487 625 Y N 6.359 126.707 120.300 0.080 0.000 2.350 625 Y HA 0.191 4.598 4.550 -0.238 0.000 0.340 625 Y C 0.910 176.828 175.900 0.030 0.000 1.006 625 Y CA -0.755 57.383 58.100 0.063 0.000 1.166 625 Y CB 0.557 38.959 38.460 -0.097 0.000 1.168 625 Y HN 0.417 nan 8.280 nan 0.000 0.502 626 K N 4.512 124.662 120.400 -0.417 0.000 3.100 626 K HA -0.328 3.847 4.320 -0.241 0.000 0.261 626 K C 0.488 177.069 176.600 -0.031 0.000 0.920 626 K CA 1.151 57.212 56.287 -0.376 0.000 0.683 626 K CB -1.420 30.554 32.500 -0.876 0.000 1.349 626 K HN 0.940 nan 8.250 nan 0.000 0.473 627 S N -3.431 112.308 115.700 0.065 0.000 2.659 627 S HA -0.135 4.190 4.470 -0.241 0.000 0.264 627 S C 0.140 174.870 174.600 0.217 0.000 1.310 627 S CA 0.962 59.247 58.200 0.141 0.000 1.262 627 S CB -0.547 62.740 63.200 0.144 0.000 1.548 627 S HN 0.259 nan 8.310 nan 0.000 0.657 628 V N 2.714 122.808 119.914 0.299 0.000 2.435 628 V HA 0.341 4.316 4.120 -0.241 0.000 0.290 628 V C 0.351 176.573 176.094 0.213 0.000 1.030 628 V CA -0.560 61.927 62.300 0.312 0.000 0.881 628 V CB 1.736 33.844 31.823 0.474 0.000 0.983 628 V HN 0.195 nan 8.190 nan 0.000 0.445 629 K N 5.687 126.193 120.400 0.178 0.000 2.312 629 K HA 0.576 4.751 4.320 -0.241 0.000 0.287 629 K C -1.082 175.577 176.600 0.098 0.000 1.062 629 K CA -0.099 56.269 56.287 0.135 0.000 0.934 629 K CB 0.662 33.252 32.500 0.149 0.000 1.027 629 K HN 0.485 nan 8.250 nan 0.000 0.478 630 L N 5.749 126.976 121.223 0.007 0.000 2.376 630 L HA 0.385 4.581 4.340 -0.241 0.000 0.275 630 L C -2.264 174.564 176.870 -0.070 0.000 0.987 630 L CA -2.423 52.371 54.840 -0.076 0.000 0.828 630 L CB 2.017 43.892 42.059 -0.307 0.000 1.249 630 L HN 0.434 nan 8.230 nan 0.000 0.409 631 P HA 0.099 nan 4.420 nan 0.000 0.276 631 P C -0.664 176.605 177.300 -0.052 0.000 1.253 631 P CA -0.154 62.922 63.100 -0.040 0.000 0.766 631 P CB 1.437 33.129 31.700 -0.013 0.000 0.845 632 V N 5.779 125.646 119.914 -0.078 0.000 2.370 632 V HA 0.272 4.247 4.120 -0.241 0.000 0.279 632 V C 0.605 176.738 176.094 0.065 0.000 1.029 632 V CA -0.531 61.727 62.300 -0.071 0.000 0.870 632 V CB 0.998 32.719 31.823 -0.170 0.000 0.984 632 V HN 0.363 nan 8.190 nan 0.000 0.451 633 L N 5.698 127.004 121.223 0.138 0.000 2.296 633 L HA 0.555 4.750 4.340 -0.241 0.000 0.286 633 L C 0.319 177.433 176.870 0.406 0.000 1.023 633 L CA -0.790 54.206 54.840 0.259 0.000 0.812 633 L CB 1.387 43.594 42.059 0.247 0.000 1.223 633 L HN 0.682 nan 8.230 nan 0.000 0.421 634 K N 1.833 122.392 120.400 0.265 0.000 2.298 634 K HA 0.195 4.370 4.320 -0.241 0.000 0.280 634 K C 0.742 177.313 176.600 -0.050 0.000 1.032 634 K CA -0.670 55.722 56.287 0.176 0.000 0.958 634 K CB 1.943 34.498 32.500 0.091 0.000 0.978 634 K HN 0.334 nan 8.250 nan 0.000 0.472 635 V N 3.923 123.517 119.914 -0.534 0.000 2.287 635 V HA -0.242 3.733 4.120 -0.241 0.000 0.248 635 V C 2.054 177.797 176.094 -0.585 0.000 1.053 635 V CA 1.698 63.281 62.300 -1.195 0.000 1.027 635 V CB -0.476 30.342 31.823 -1.676 0.000 0.646 635 V HN 0.898 nan 8.190 nan 0.000 0.447 636 R N 0.465 120.755 120.500 -0.351 0.000 2.341 636 R HA -0.075 4.120 4.340 -0.241 0.000 0.213 636 R C 2.159 178.385 176.300 -0.122 0.000 1.082 636 R CA 1.294 57.272 56.100 -0.204 0.000 1.017 636 R CB -0.400 29.824 30.300 -0.127 0.000 0.860 636 R HN 0.771 nan 8.270 nan 0.000 0.473 637 S N -1.007 114.630 115.700 -0.105 0.000 2.535 637 S HA 0.165 4.491 4.470 -0.241 0.000 0.214 637 S C 0.743 175.255 174.600 -0.148 0.000 0.980 637 S CA -0.199 57.990 58.200 -0.019 0.000 0.907 637 S CB 0.398 63.675 63.200 0.129 0.000 0.790 637 S HN -0.045 nan 8.310 nan 0.000 0.510 638 M N 1.846 121.316 119.600 -0.217 0.000 2.436 638 M HA 0.541 4.876 4.480 -0.241 0.000 0.331 638 M C -1.178 175.017 176.300 -0.175 0.000 1.135 638 M CA -0.875 54.282 55.300 -0.237 0.000 0.987 638 M CB 1.566 34.036 32.600 -0.217 0.000 1.687 638 M HN 0.236 nan 8.290 nan 0.000 0.445 639 L N 4.407 125.548 121.223 -0.136 0.000 2.287 639 L HA 0.537 4.732 4.340 -0.241 0.000 0.287 639 L C -1.292 175.521 176.870 -0.096 0.000 1.022 639 L CA -0.187 54.594 54.840 -0.099 0.000 0.814 639 L CB 0.844 42.862 42.059 -0.068 0.000 1.217 639 L HN 0.599 nan 8.230 nan 0.000 0.420 640 L N 4.817 125.993 121.223 -0.077 0.000 2.257 640 L HA 0.438 4.633 4.340 -0.241 0.000 0.290 640 L C 0.158 176.968 176.870 -0.100 0.000 1.044 640 L CA -0.265 54.535 54.840 -0.067 0.000 0.810 640 L CB 1.003 43.072 42.059 0.017 0.000 1.193 640 L HN 0.619 nan 8.230 nan 0.000 0.425 641 E N 3.096 123.217 120.200 -0.132 0.000 2.014 641 E HA 0.197 4.403 4.350 -0.241 0.000 0.275 641 E C -0.225 176.251 176.600 -0.206 0.000 0.997 641 E CA -0.347 55.967 56.400 -0.144 0.000 0.804 641 E CB 0.925 30.552 29.700 -0.122 0.000 1.090 641 E HN 0.665 nan 8.360 nan 0.000 0.401 642 T N 0.424 114.818 114.554 -0.268 0.000 2.923 642 T HA 0.362 4.567 4.350 -0.241 0.000 0.281 642 T C -1.864 172.603 174.700 -0.389 0.000 0.995 642 T CA -1.795 60.029 62.100 -0.460 0.000 0.985 642 T CB 1.306 69.697 68.868 -0.796 0.000 1.114 642 T HN 0.099 nan 8.240 nan 0.000 0.548 643 P HA 0.039 nan 4.420 nan 0.000 0.228 643 P C 0.312 177.518 177.300 -0.157 0.000 1.151 643 P CA 0.860 63.811 63.100 -0.248 0.000 0.770 643 P CB 0.028 31.630 31.700 -0.164 0.000 0.786 644 Q N -0.170 119.510 119.800 -0.199 0.000 2.462 644 Q HA 0.458 4.654 4.340 -0.241 0.000 0.395 644 Q C 0.346 176.303 176.000 -0.072 0.000 0.911 644 Q CA -0.423 55.344 55.803 -0.061 0.000 1.112 644 Q CB 0.665 29.446 28.738 0.072 0.000 1.350 644 Q HN 0.054 nan 8.270 nan 0.000 0.407 645 G N 1.399 110.144 108.800 -0.092 0.000 2.814 645 G HA2 -0.255 3.560 3.960 -0.241 0.000 0.677 645 G HA3 -0.255 3.560 3.960 -0.241 0.000 0.677 645 G C -0.693 174.153 174.900 -0.089 0.000 1.429 645 G CA -1.006 44.051 45.100 -0.072 0.000 0.868 645 G HN 0.428 nan 8.290 nan 0.000 0.553 646 R N -0.898 119.561 120.500 -0.068 0.000 2.643 646 R HA 0.571 4.766 4.340 -0.241 0.000 0.270 646 R C 0.314 176.582 176.300 -0.052 0.000 1.061 646 R CA 0.192 56.252 56.100 -0.068 0.000 1.107 646 R CB 0.462 30.730 30.300 -0.054 0.000 0.999 646 R HN 0.483 nan 8.270 nan 0.000 0.460 647 I N 1.281 121.820 120.570 -0.052 0.000 2.610 647 I HA 0.122 4.147 4.170 -0.241 0.000 0.289 647 I C -0.665 175.424 176.117 -0.048 0.000 1.163 647 I CA -0.531 60.749 61.300 -0.033 0.000 1.044 647 I CB 2.331 40.328 38.000 -0.004 0.000 1.251 647 I HN 0.442 nan 8.210 nan 0.000 0.424 648 Q N 5.307 125.073 119.800 -0.057 0.000 2.400 648 Q HA 0.659 4.854 4.340 -0.241 0.000 0.255 648 Q C -0.768 175.167 176.000 -0.108 0.000 1.008 648 Q CA -0.517 55.232 55.803 -0.091 0.000 0.841 648 Q CB 1.825 30.515 28.738 -0.080 0.000 1.220 648 Q HN 0.816 nan 8.270 nan 0.000 0.474 649 A N 3.618 126.343 122.820 -0.159 0.000 2.304 649 A HA 0.308 4.483 4.320 -0.241 0.000 0.271 649 A C 0.197 177.641 177.584 -0.232 0.000 1.091 649 A CA -0.277 51.651 52.037 -0.182 0.000 0.812 649 A CB 0.600 19.465 19.000 -0.225 0.000 1.056 649 A HN 0.879 nan 8.150 nan 0.000 0.489 650 K N -0.200 120.084 120.400 -0.194 0.000 2.374 650 K HA 0.163 4.338 4.320 -0.241 0.000 0.202 650 K C -0.669 175.806 176.600 -0.208 0.000 1.040 650 K CA 0.489 56.666 56.287 -0.183 0.000 1.085 650 K CB 0.444 32.877 32.500 -0.112 0.000 0.873 650 K HN 0.572 nan 8.250 nan 0.000 0.539 651 K N -0.421 119.834 120.400 -0.241 0.000 2.565 651 K HA 0.123 4.298 4.320 -0.241 0.000 0.251 651 K C -0.673 175.795 176.600 -0.221 0.000 0.956 651 K CA -0.497 55.668 56.287 -0.202 0.000 0.809 651 K CB 1.183 33.624 32.500 -0.099 0.000 1.267 651 K HN -0.007 nan 8.250 nan 0.000 0.438 652 W N 1.248 122.396 121.300 -0.253 0.000 2.331 652 W HA -0.210 4.304 4.660 -0.243 0.000 0.291 652 W C 1.956 178.292 176.519 -0.305 0.000 1.214 652 W CA 1.384 58.469 57.345 -0.434 0.000 1.228 652 W CB 0.233 29.192 29.460 -0.835 0.000 1.135 652 W HN 0.587 nan 8.180 nan 0.000 0.537 653 S N 0.240 115.971 115.700 0.052 0.000 2.803 653 S HA 0.086 4.411 4.470 -0.241 0.000 0.226 653 S C 0.841 175.428 174.600 -0.022 0.000 0.962 653 S CA 0.209 58.421 58.200 0.020 0.000 0.968 653 S CB -0.299 62.912 63.200 0.018 0.000 0.786 653 S HN 0.362 nan 8.310 nan 0.000 0.527 654 R N 0.479 120.949 120.500 -0.050 0.000 2.548 654 R HA 0.200 4.395 4.340 -0.241 0.000 0.449 654 R C -0.530 175.728 176.300 -0.071 0.000 0.928 654 R CA -0.022 56.045 56.100 -0.056 0.000 1.107 654 R CB 1.105 31.375 30.300 -0.051 0.000 1.557 654 R HN 0.425 nan 8.270 nan 0.000 0.584 655 V N -0.296 119.542 119.914 -0.127 0.000 2.834 655 V HA 0.374 4.350 4.120 -0.241 0.000 0.301 655 V C -1.761 174.279 176.094 -0.090 0.000 1.066 655 V CA -1.599 60.604 62.300 -0.162 0.000 1.052 655 V CB 0.758 32.309 31.823 -0.454 0.000 1.021 655 V HN 0.058 nan 8.190 nan 0.000 0.480 656 P HA 0.278 nan 4.420 nan 0.000 0.226 656 P C -0.832 176.780 177.300 0.521 0.000 1.758 656 P CA 0.197 63.490 63.100 0.322 0.000 0.896 656 P CB -0.946 31.056 31.700 0.503 0.000 1.784 657 F N -4.000 116.046 119.950 0.159 0.000 2.770 657 F HA 0.543 4.926 4.527 -0.241 0.000 0.313 657 F C -1.231 174.625 175.800 0.095 0.000 1.154 657 F CA -1.554 56.526 58.000 0.134 0.000 0.923 657 F CB 0.502 39.600 39.000 0.164 0.000 1.301 657 F HN -0.298 nan 8.300 nan 0.000 0.449 658 S N 1.479 117.303 115.700 0.205 0.000 2.422 658 S HA 0.673 4.998 4.470 -0.241 0.000 0.308 658 S C -1.102 173.561 174.600 0.106 0.000 1.097 658 S CA -0.477 57.767 58.200 0.073 0.000 1.099 658 S CB 0.652 63.884 63.200 0.053 0.000 0.976 658 S HN 0.630 nan 8.310 nan 0.000 0.471 659 V N 8.916 128.844 119.914 0.024 0.000 2.406 659 V HA 0.392 4.368 4.120 -0.241 0.000 0.272 659 V C -1.577 174.481 176.094 -0.060 0.000 1.043 659 V CA -1.534 60.769 62.300 0.004 0.000 0.915 659 V CB 0.825 32.602 31.823 -0.077 0.000 0.988 659 V HN 0.747 nan 8.190 nan 0.000 0.466 660 P HA 0.227 nan 4.420 nan 0.000 0.274 660 P C -0.654 176.591 177.300 -0.092 0.000 1.256 660 P CA -0.565 62.499 63.100 -0.058 0.000 0.795 660 P CB 0.889 32.567 31.700 -0.038 0.000 1.038 661 D N 0.014 120.368 120.400 -0.076 0.000 2.372 661 D HA 0.100 4.595 4.640 -0.241 0.000 0.243 661 D C -0.024 176.255 176.300 -0.035 0.000 1.121 661 D CA 0.233 54.191 54.000 -0.071 0.000 0.898 661 D CB 0.357 41.124 40.800 -0.055 0.000 1.202 661 D HN 0.254 nan 8.370 nan 0.000 0.428 662 F N 1.594 121.436 119.950 -0.179 0.000 2.429 662 F HA 0.129 4.513 4.527 -0.239 0.000 0.348 662 F C 0.159 175.902 175.800 -0.095 0.000 1.109 662 F CA -0.211 57.687 58.000 -0.169 0.000 1.232 662 F CB 0.749 39.586 39.000 -0.271 0.000 1.157 662 F HN 0.029 nan 8.300 nan 0.000 0.564 663 D N 5.784 125.660 120.400 -0.873 0.000 2.505 663 D HA 0.076 4.571 4.640 -0.241 0.000 0.250 663 D C 0.397 176.181 176.300 -0.859 0.000 1.164 663 D CA -0.440 53.215 54.000 -0.575 0.000 0.870 663 D CB 0.608 41.231 40.800 -0.295 0.000 1.160 663 D HN 0.483 nan 8.370 nan 0.000 0.549 664 F N 3.766 123.318 119.950 -0.663 0.000 2.095 664 F HA -0.143 4.243 4.527 -0.234 0.000 0.298 664 F C 1.762 177.503 175.800 -0.099 0.000 1.104 664 F CA 1.444 59.275 58.000 -0.282 0.000 1.232 664 F CB -0.014 39.119 39.000 0.220 0.000 0.987 664 F HN 0.449 nan 8.300 nan 0.000 0.475 665 L N -0.357 120.819 121.223 -0.078 0.000 2.046 665 L HA -0.239 3.956 4.340 -0.241 0.000 0.208 665 L C 2.495 179.250 176.870 -0.192 0.000 1.077 665 L CA 1.678 56.447 54.840 -0.118 0.000 0.747 665 L CB -0.958 41.096 42.059 -0.008 0.000 0.896 665 L HN 0.222 nan 8.230 nan 0.000 0.432 666 Q N 0.005 119.686 119.800 -0.199 0.000 2.061 666 Q HA -0.285 3.910 4.340 -0.241 0.000 0.204 666 Q C 2.154 178.032 176.000 -0.204 0.000 0.984 666 Q CA 2.091 57.785 55.803 -0.182 0.000 0.846 666 Q CB -0.340 28.291 28.738 -0.180 0.000 0.902 666 Q HN 0.500 nan 8.270 nan 0.000 0.421 667 H N -0.837 118.010 119.070 -0.373 0.000 2.319 667 H HA -0.154 4.259 4.556 -0.239 0.000 0.299 667 H C 2.206 177.383 175.328 -0.251 0.000 1.092 667 H CA 2.043 57.927 56.048 -0.274 0.000 1.302 667 H CB -0.811 28.805 29.762 -0.242 0.000 1.373 667 H HN 0.527 nan 8.280 nan 0.000 0.497 668 C N 0.393 119.480 119.300 -0.355 0.000 2.436 668 C HA -0.068 4.247 4.460 -0.241 0.000 0.277 668 C C 3.049 177.906 174.990 -0.221 0.000 1.241 668 C CA 1.435 60.259 59.018 -0.323 0.000 1.721 668 C CB -1.717 25.806 27.740 -0.362 0.000 2.043 668 C HN 0.752 nan 8.230 nan 0.000 0.472 669 A N 0.325 123.035 122.820 -0.184 0.000 1.851 669 A HA -0.243 3.932 4.320 -0.241 0.000 0.216 669 A C 1.993 179.494 177.584 -0.138 0.000 1.195 669 A CA 2.145 54.105 52.037 -0.129 0.000 0.622 669 A CB -1.081 17.857 19.000 -0.104 0.000 0.831 669 A HN 0.780 nan 8.150 nan 0.000 0.444 670 E N -0.317 119.782 120.200 -0.168 0.000 2.187 670 E HA -0.186 4.019 4.350 -0.241 0.000 0.199 670 E C 1.043 177.539 176.600 -0.173 0.000 1.004 670 E CA 1.303 57.607 56.400 -0.161 0.000 0.813 670 E CB -0.132 29.457 29.700 -0.185 0.000 0.736 670 E HN 0.595 nan 8.360 nan 0.000 0.468 671 N N -0.175 118.388 118.700 -0.228 0.000 2.205 671 N HA 0.083 4.678 4.740 -0.241 0.000 0.201 671 N C -0.205 175.238 175.510 -0.111 0.000 1.128 671 N CA 0.037 52.977 53.050 -0.185 0.000 0.867 671 N CB 0.743 39.067 38.487 -0.272 0.000 0.996 671 N HN 0.096 nan 8.380 nan 0.000 0.503 672 L N 1.931 123.094 121.223 -0.100 0.000 2.360 672 L HA 0.112 4.307 4.340 -0.241 0.000 0.276 672 L C 0.338 177.176 176.870 -0.054 0.000 1.121 672 L CA -0.078 54.725 54.840 -0.063 0.000 0.845 672 L CB 0.610 42.636 42.059 -0.054 0.000 1.143 672 L HN -0.090 nan 8.230 nan 0.000 0.452 673 S N 2.389 118.062 115.700 -0.044 0.000 2.555 673 S HA -0.045 4.280 4.470 -0.241 0.000 0.293 673 S C 0.045 174.608 174.600 -0.063 0.000 1.248 673 S CA -0.185 57.984 58.200 -0.052 0.000 1.096 673 S CB 0.084 63.255 63.200 -0.048 0.000 0.881 673 S HN 0.450 nan 8.310 nan 0.000 0.498 674 D N 3.553 123.912 120.400 -0.068 0.000 2.485 674 D HA 0.200 4.695 4.640 -0.241 0.000 0.229 674 D C 0.948 177.171 176.300 -0.128 0.000 1.101 674 D CA -0.419 53.538 54.000 -0.072 0.000 0.906 674 D CB 0.336 41.111 40.800 -0.040 0.000 1.019 674 D HN 0.425 nan 8.370 nan 0.000 0.516 675 L N 2.258 123.339 121.223 -0.236 0.000 2.261 675 L HA -0.186 4.009 4.340 -0.241 0.000 0.216 675 L C 2.375 178.924 176.870 -0.535 0.000 1.114 675 L CA 1.049 55.604 54.840 -0.476 0.000 0.777 675 L CB -0.421 41.160 42.059 -0.795 0.000 0.910 675 L HN 0.348 nan 8.230 nan 0.000 0.440 676 S N -0.275 115.273 115.700 -0.253 0.000 2.507 676 S HA -0.088 4.237 4.470 -0.241 0.000 0.235 676 S C 1.799 176.482 174.600 0.139 0.000 0.988 676 S CA 0.570 58.795 58.200 0.041 0.000 0.944 676 S CB -0.385 62.899 63.200 0.140 0.000 0.762 676 S HN 0.445 nan 8.310 nan 0.000 0.526 677 L N 0.932 122.178 121.223 0.038 0.000 2.217 677 L HA 0.116 4.311 4.340 -0.241 0.000 0.211 677 L C 0.924 177.771 176.870 -0.037 0.000 1.107 677 L CA 0.664 55.544 54.840 0.067 0.000 0.783 677 L CB -0.609 41.453 42.059 0.005 0.000 0.919 677 L HN 0.326 nan 8.230 nan 0.000 0.442 678 D N 0.028 120.374 120.400 -0.090 0.000 2.343 678 D HA 0.077 4.572 4.640 -0.241 0.000 0.255 678 D C 1.288 177.411 176.300 -0.294 0.000 1.187 678 D CA -0.028 53.883 54.000 -0.149 0.000 0.875 678 D CB 0.938 41.694 40.800 -0.074 0.000 1.136 678 D HN -0.012 nan 8.370 nan 0.000 0.469 679 L N 3.046 123.977 121.223 -0.485 0.000 2.089 679 L HA -0.204 3.991 4.340 -0.241 0.000 0.213 679 L C 1.592 178.355 176.870 -0.179 0.000 1.079 679 L CA 1.404 55.878 54.840 -0.610 0.000 0.758 679 L CB -0.442 41.431 42.059 -0.310 0.000 0.891 679 L HN 0.601 nan 8.230 nan 0.000 0.433 680 E N -1.661 118.497 120.200 -0.069 0.000 2.445 680 E HA 0.001 4.206 4.350 -0.241 0.000 0.189 680 E C 0.385 177.026 176.600 0.068 0.000 1.069 680 E CA -0.164 56.243 56.400 0.011 0.000 0.871 680 E CB -0.034 29.669 29.700 0.004 0.000 0.991 680 E HN 0.404 nan 8.360 nan 0.000 0.481 681 H N 1.206 120.274 119.070 -0.004 0.000 2.487 681 H HA 0.031 4.442 4.556 -0.241 0.000 0.333 681 H C 1.274 176.627 175.328 0.041 0.000 1.114 681 H CA -0.309 55.747 56.048 0.013 0.000 1.310 681 H CB 0.826 30.556 29.762 -0.053 0.000 1.462 681 H HN 0.251 nan 8.280 nan 0.000 0.516 682 H N 3.870 122.623 119.070 -0.529 0.000 2.543 682 H HA -0.107 4.304 4.556 -0.241 0.000 0.286 682 H C 0.399 175.704 175.328 -0.038 0.000 1.037 682 H CA 0.946 56.841 56.048 -0.255 0.000 1.250 682 H CB -0.021 29.595 29.762 -0.244 0.000 1.373 682 H HN 0.587 nan 8.280 nan 0.000 0.580 683 H N 0.008 118.840 119.070 -0.397 0.000 2.551 683 H HA 0.062 4.473 4.556 -0.241 0.000 0.266 683 H C 0.531 175.751 175.328 -0.180 0.000 0.964 683 H CA 0.083 56.019 56.048 -0.187 0.000 1.180 683 H CB -0.309 29.467 29.762 0.023 0.000 1.408 683 H HN 0.502 nan 8.280 nan 0.000 0.563 684 H N 1.708 120.762 119.070 -0.026 0.000 2.929 684 H HA 0.046 4.457 4.556 -0.241 0.000 0.317 684 H C -0.219 174.975 175.328 -0.224 0.000 1.031 684 H CA 0.327 56.337 56.048 -0.064 0.000 1.466 684 H CB 0.314 30.085 29.762 0.015 0.000 1.482 684 H HN 0.304 nan 8.280 nan 0.000 0.561 685 H N 0.000 118.738 119.070 -0.553 0.000 2.539 685 H HA 0.000 4.411 4.556 -0.241 0.000 0.296 685 H CA 0.000 55.822 56.048 -0.377 0.000 1.023 685 H CB 0.000 29.650 29.762 -0.187 0.000 1.292 685 H HN 0.000 nan 8.280 nan 0.000 0.496