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_A DATA FIRST_RESID 544 DATA SEQUENCE RQQFPVEHVQ LLCINCMVAV GHGSDLRKVE GTHHVNVNPN FSNYYNVSRD DATA SEQUENCE PVVXXXXFKD WKPGGVISCR NCGEVWGLQM IYKSVKLPVL KVRSMLLETP DATA SEQUENCE QGRIQAKKWS RVPFSVPDFD FLQHCAENLS D 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 0.000 176.283 176.300 -0.028 0.000 0.893 544 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 544 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 545 Q N 1.266 121.047 119.800 -0.031 0.000 2.700 545 Q HA 0.102 4.443 4.340 0.001 0.000 0.191 545 Q C -0.848 175.057 176.000 -0.158 0.000 1.134 545 Q CA 0.327 56.045 55.803 -0.143 0.000 1.193 545 Q CB 0.601 29.187 28.738 -0.254 0.000 1.250 545 Q HN 0.492 nan 8.270 nan 0.000 0.670 546 Q N -0.184 119.379 119.800 -0.395 0.000 2.364 546 Q HA 0.378 4.719 4.340 0.001 0.000 0.257 546 Q C -2.009 173.741 176.000 -0.417 0.000 0.956 546 Q CA -0.026 55.652 55.803 -0.208 0.000 0.924 546 Q CB 1.005 29.687 28.738 -0.094 0.000 1.413 546 Q HN 0.400 nan 8.270 nan 0.000 0.418 547 F N 2.613 122.652 119.950 0.150 0.000 2.598 547 F HA 0.763 5.290 4.527 -0.000 0.000 0.327 547 F C -1.838 174.033 175.800 0.118 0.000 1.057 547 F CA -2.377 55.714 58.000 0.150 0.000 0.957 547 F CB 1.302 40.406 39.000 0.173 0.000 1.278 547 F HN 0.368 nan 8.300 nan 0.000 0.484 548 P HA 0.055 nan 4.420 nan 0.000 0.271 548 P C 0.872 178.116 177.300 -0.093 0.000 1.216 548 P CA -0.243 62.848 63.100 -0.016 0.000 0.771 548 P CB 0.818 32.351 31.700 -0.278 0.000 0.864 549 V N 1.208 121.048 119.914 -0.123 0.000 2.453 549 V HA -0.290 3.831 4.120 0.001 0.000 0.252 549 V C 1.597 177.504 176.094 -0.311 0.000 1.068 549 V CA 1.810 63.923 62.300 -0.312 0.000 1.070 549 V CB -1.571 30.103 31.823 -0.248 0.000 0.664 549 V HN 0.355 nan 8.190 nan 0.000 0.461 550 E N 0.063 120.077 120.200 -0.308 0.000 2.331 550 E HA -0.160 4.190 4.350 0.001 0.000 0.199 550 E C 1.893 178.416 176.600 -0.129 0.000 1.008 550 E CA 1.369 57.603 56.400 -0.277 0.000 0.843 550 E CB -0.388 29.103 29.700 -0.349 0.000 0.761 550 E HN 0.806 nan 8.360 nan 0.000 0.507 551 H N -1.544 117.476 119.070 -0.082 0.000 2.586 551 H HA 0.259 4.817 4.556 0.002 0.000 0.273 551 H C -0.407 174.833 175.328 -0.146 0.000 0.997 551 H CA -0.126 55.882 56.048 -0.067 0.000 1.177 551 H CB 0.307 30.082 29.762 0.023 0.000 1.471 551 H HN -0.107 nan 8.280 nan 0.000 0.538 552 V N 2.895 122.738 119.914 -0.118 0.000 2.357 552 V HA 0.226 4.347 4.120 0.001 0.000 0.284 552 V C -0.082 175.913 176.094 -0.166 0.000 1.018 552 V CA -0.861 61.317 62.300 -0.203 0.000 0.841 552 V CB 1.893 33.519 31.823 -0.328 0.000 0.991 552 V HN 0.065 nan 8.190 nan 0.000 0.437 553 Q N 3.794 123.533 119.800 -0.102 0.000 2.226 553 Q HA 0.631 4.972 4.340 0.001 0.000 0.256 553 Q C -0.689 175.240 176.000 -0.118 0.000 0.962 553 Q CA -0.618 55.137 55.803 -0.080 0.000 0.887 553 Q CB 2.336 31.053 28.738 -0.036 0.000 1.282 553 Q HN 0.628 nan 8.270 nan 0.000 0.449 554 L N 2.616 123.736 121.223 -0.171 0.000 2.276 554 L HA 0.476 4.816 4.340 0.001 0.000 0.286 554 L C -0.201 176.550 176.870 -0.198 0.000 1.061 554 L CA -0.246 54.482 54.840 -0.187 0.000 0.807 554 L CB 0.376 42.286 42.059 -0.248 0.000 1.177 554 L HN 0.249 nan 8.230 nan 0.000 0.429 555 L N 2.208 123.336 121.223 -0.159 0.000 2.323 555 L HA 0.468 4.808 4.340 0.001 0.000 0.265 555 L C -0.298 176.492 176.870 -0.134 0.000 1.012 555 L CA -0.771 53.998 54.840 -0.120 0.000 0.820 555 L CB 2.275 44.297 42.059 -0.061 0.000 1.334 555 L HN 0.609 nan 8.230 nan 0.000 0.427 556 C N 1.910 121.190 119.300 -0.034 0.000 2.627 556 C HA 0.117 4.577 4.460 0.001 0.000 0.404 556 C C 1.930 176.965 174.990 0.076 0.000 1.340 556 C CA -0.405 58.659 59.018 0.076 0.000 1.758 556 C CB -0.590 27.394 27.740 0.406 0.000 2.501 556 C HN 0.779 nan 8.230 nan 0.000 0.588 557 I N 5.306 125.904 120.570 0.047 0.000 2.290 557 I HA -0.210 3.961 4.170 0.001 0.000 0.253 557 I C 1.820 177.972 176.117 0.059 0.000 1.112 557 I CA 2.356 63.674 61.300 0.030 0.000 1.377 557 I CB -0.733 37.279 38.000 0.020 0.000 1.060 557 I HN 0.949 nan 8.210 nan 0.000 0.428 558 N N -1.122 117.645 118.700 0.111 0.000 2.324 558 N HA -0.135 4.606 4.740 0.001 0.000 0.192 558 N C 2.160 177.720 175.510 0.083 0.000 1.046 558 N CA 1.162 54.267 53.050 0.092 0.000 0.898 558 N CB -0.244 38.307 38.487 0.105 0.000 1.079 558 N HN 0.542 nan 8.380 nan 0.000 0.456 559 C N 0.235 119.603 119.300 0.113 0.000 2.514 559 C HA 0.389 4.849 4.460 0.001 0.000 0.271 559 C C 1.259 176.300 174.990 0.085 0.000 1.399 559 C CA -0.196 58.878 59.018 0.094 0.000 1.765 559 C CB -1.076 26.729 27.740 0.108 0.000 1.893 559 C HN 0.674 nan 8.230 nan 0.000 0.531 560 M N -0.450 119.204 119.600 0.090 0.000 2.872 560 M HA -0.146 4.334 4.480 0.001 0.000 0.200 560 M C 0.097 176.429 176.300 0.054 0.000 0.582 560 M CA 0.577 55.908 55.300 0.053 0.000 0.706 560 M CB -2.243 30.376 32.600 0.031 0.000 2.560 560 M HN 0.452 nan 8.290 nan 0.000 0.476 561 V N 1.690 121.661 119.914 0.095 0.000 2.715 561 V HA 0.611 4.732 4.120 0.001 0.000 0.299 561 V C 0.958 177.084 176.094 0.052 0.000 1.054 561 V CA 0.429 62.789 62.300 0.099 0.000 1.077 561 V CB 1.543 33.465 31.823 0.166 0.000 0.972 561 V HN 0.397 nan 8.190 nan 0.000 0.484 562 A N 5.586 128.419 122.820 0.021 0.000 2.515 562 A HA 0.411 4.732 4.320 0.001 0.000 0.263 562 A C 0.746 178.222 177.584 -0.180 0.000 1.096 562 A CA 0.420 52.418 52.037 -0.065 0.000 0.769 562 A CB 0.201 19.180 19.000 -0.036 0.000 1.040 562 A HN 1.805 nan 8.150 nan 0.000 0.505 563 V N 0.801 120.523 119.914 -0.320 0.000 3.572 563 V HA 0.626 4.747 4.120 0.001 0.000 0.260 563 V C 0.775 176.484 176.094 -0.642 0.000 1.324 563 V CA 0.682 62.609 62.300 -0.623 0.000 1.068 563 V CB -0.504 31.172 31.823 -0.244 0.000 0.837 563 V HN 1.265 nan 8.190 nan 0.000 0.450 564 G N -0.734 107.753 108.800 -0.521 0.000 2.606 564 G HA2 0.627 4.587 3.960 0.001 0.000 0.300 564 G HA3 0.627 4.587 3.960 0.001 0.000 0.300 564 G C -2.055 172.448 174.900 -0.662 0.000 1.360 564 G CA -0.669 44.069 45.100 -0.604 0.000 0.783 564 G HN 0.275 nan 8.290 nan 0.000 0.484 565 H N -0.545 118.392 119.070 -0.222 0.000 2.529 565 H HA 0.426 4.983 4.556 0.001 0.000 0.348 565 H C 1.193 176.378 175.328 -0.237 0.000 1.079 565 H CA -0.037 55.895 56.048 -0.194 0.000 1.198 565 H CB 1.873 31.549 29.762 -0.143 0.000 1.521 565 H HN 0.765 nan 8.280 nan 0.000 0.514 566 G N 1.411 110.105 108.800 -0.176 0.000 2.501 566 G HA2 -0.255 3.706 3.960 0.001 0.000 0.220 566 G HA3 -0.255 3.706 3.960 0.001 0.000 0.220 566 G C 1.352 176.093 174.900 -0.264 0.000 1.114 566 G CA 1.008 45.904 45.100 -0.339 0.000 0.757 566 G HN 0.569 nan 8.290 nan 0.000 0.559 567 S N -0.101 115.498 115.700 -0.169 0.000 2.522 567 S HA 0.022 4.492 4.470 0.001 0.000 0.227 567 S C 1.306 175.859 174.600 -0.077 0.000 0.986 567 S CA 0.828 58.954 58.200 -0.123 0.000 0.929 567 S CB 0.163 63.290 63.200 -0.121 0.000 0.769 567 S HN 0.229 nan 8.310 nan 0.000 0.529 568 D N 1.151 121.503 120.400 -0.080 0.000 2.350 568 D HA 0.264 4.904 4.640 0.001 0.000 0.213 568 D C 0.332 176.549 176.300 -0.138 0.000 1.031 568 D CA 0.048 53.995 54.000 -0.089 0.000 0.861 568 D CB 0.081 40.815 40.800 -0.110 0.000 0.926 568 D HN 0.417 nan 8.370 nan 0.000 0.520 569 L N 1.191 122.331 121.223 -0.139 0.000 2.426 569 L HA 0.244 4.585 4.340 0.001 0.000 0.271 569 L C 0.483 177.268 176.870 -0.142 0.000 1.169 569 L CA 0.078 54.823 54.840 -0.159 0.000 0.836 569 L CB 0.497 42.506 42.059 -0.084 0.000 1.112 569 L HN -0.310 nan 8.230 nan 0.000 0.465 570 R N 1.986 122.351 120.500 -0.224 0.000 2.771 570 R HA 0.444 4.785 4.340 0.001 0.000 0.274 570 R C -1.203 174.871 176.300 -0.376 0.000 0.987 570 R CA -0.925 55.059 56.100 -0.194 0.000 0.908 570 R CB 1.763 32.032 30.300 -0.052 0.000 1.213 570 R HN 0.377 nan 8.270 nan 0.000 0.468 571 K N 1.126 121.327 120.400 -0.331 0.000 2.213 571 K HA 0.526 4.847 4.320 0.001 0.000 0.270 571 K C -0.807 175.676 176.600 -0.196 0.000 1.002 571 K CA -0.672 55.353 56.287 -0.436 0.000 0.868 571 K CB 1.879 34.133 32.500 -0.412 0.000 1.093 571 K HN 0.171 nan 8.250 nan 0.000 0.454 572 V N 3.262 123.045 119.914 -0.219 0.000 2.448 572 V HA 0.106 4.227 4.120 0.001 0.000 0.295 572 V C 0.199 176.277 176.094 -0.028 0.000 1.025 572 V CA -0.517 61.697 62.300 -0.143 0.000 0.859 572 V CB 1.157 32.715 31.823 -0.443 0.000 0.988 572 V HN 0.923 nan 8.190 nan 0.000 0.431 573 E N 3.534 123.749 120.200 0.025 0.000 2.586 573 E HA -0.327 4.024 4.350 0.001 0.000 0.259 573 E C 1.316 177.938 176.600 0.036 0.000 1.107 573 E CA 0.608 57.056 56.400 0.079 0.000 0.754 573 E CB -1.312 28.499 29.700 0.184 0.000 1.335 573 E HN 1.444 nan 8.360 nan 0.000 0.411 574 G N -0.994 107.796 108.800 -0.018 0.000 2.990 574 G HA2 -0.515 3.446 3.960 0.001 0.000 0.225 574 G HA3 -0.515 3.446 3.960 0.001 0.000 0.225 574 G C 1.035 175.880 174.900 -0.092 0.000 1.304 574 G CA 1.558 46.630 45.100 -0.047 0.000 0.816 574 G HN 0.727 nan 8.290 nan 0.000 0.528 575 T N -1.399 113.083 114.554 -0.119 0.000 3.004 575 T HA 0.260 4.611 4.350 0.001 0.000 0.243 575 T C 1.095 175.716 174.700 -0.132 0.000 1.020 575 T CA 1.088 63.099 62.100 -0.148 0.000 1.145 575 T CB -0.172 68.533 68.868 -0.270 0.000 0.876 575 T HN 0.668 nan 8.240 nan 0.000 0.449 576 H N 1.975 121.041 119.070 -0.007 0.000 2.975 576 H HA 0.255 4.812 4.556 0.001 0.000 0.303 576 H C -0.026 175.159 175.328 -0.238 0.000 1.023 576 H CA 0.049 56.077 56.048 -0.033 0.000 1.473 576 H CB -0.033 29.731 29.762 0.003 0.000 1.498 576 H HN 0.445 nan 8.280 nan 0.000 0.549 577 H N 3.253 122.109 119.070 -0.357 0.000 2.641 577 H HA 0.235 4.791 4.556 0.001 0.000 0.295 577 H C 0.111 175.169 175.328 -0.450 0.000 1.070 577 H CA -0.722 54.953 56.048 -0.622 0.000 1.257 577 H CB 0.749 29.636 29.762 -1.458 0.000 1.393 577 H HN 0.437 nan 8.280 nan 0.000 0.464 578 V N 1.603 121.301 119.914 -0.360 0.000 3.096 578 V HA 0.413 4.534 4.120 0.001 0.000 0.319 578 V C 0.199 176.109 176.094 -0.306 0.000 1.082 578 V CA -1.039 61.067 62.300 -0.323 0.000 1.022 578 V CB 2.169 33.708 31.823 -0.473 0.000 1.103 578 V HN 0.599 nan 8.190 nan 0.000 0.455 579 N N 0.749 119.301 118.700 -0.247 0.000 2.372 579 N HA 0.451 5.192 4.740 0.001 0.000 0.291 579 N C -0.082 175.340 175.510 -0.146 0.000 1.024 579 N CA -0.074 52.806 53.050 -0.282 0.000 0.873 579 N CB 2.049 40.178 38.487 -0.596 0.000 1.206 579 N HN 0.928 nan 8.380 nan 0.000 0.486 580 V N 0.509 120.355 119.914 -0.113 0.000 3.427 580 V HA 0.372 4.493 4.120 0.001 0.000 0.305 580 V C 0.463 176.620 176.094 0.104 0.000 1.412 580 V CA -0.631 61.653 62.300 -0.026 0.000 1.086 580 V CB -0.565 31.229 31.823 -0.049 0.000 0.964 580 V HN 0.507 nan 8.190 nan 0.000 0.439 581 N N 3.219 121.971 118.700 0.087 0.000 2.442 581 N HA 0.289 5.030 4.740 0.001 0.000 0.265 581 N C -0.913 174.748 175.510 0.252 0.000 1.138 581 N CA -1.899 51.244 53.050 0.155 0.000 0.956 581 N CB 1.711 40.273 38.487 0.125 0.000 1.067 581 N HN 0.179 nan 8.380 nan 0.000 0.474 582 P HA -0.098 nan 4.420 nan 0.000 0.216 582 P C 0.357 177.798 177.300 0.235 0.000 1.153 582 P CA 1.024 64.258 63.100 0.225 0.000 0.848 582 P CB 0.329 32.126 31.700 0.163 0.000 0.787 583 N N -0.735 118.104 118.700 0.232 0.000 2.588 583 N HA -0.142 4.599 4.740 0.001 0.000 0.190 583 N C 1.318 177.061 175.510 0.387 0.000 1.094 583 N CA 0.438 53.635 53.050 0.244 0.000 0.921 583 N CB -1.134 37.498 38.487 0.242 0.000 0.959 583 N HN 0.147 nan 8.380 nan 0.000 0.448 584 F N 1.998 122.103 119.950 0.258 0.000 2.186 584 F HA -0.117 4.411 4.527 0.001 0.000 0.299 584 F C 2.317 178.341 175.800 0.373 0.000 1.090 584 F CA 0.960 59.189 58.000 0.383 0.000 1.307 584 F CB -0.673 38.533 39.000 0.344 0.000 1.019 584 F HN 0.062 nan 8.300 nan 0.000 0.489 585 S N -0.428 115.294 115.700 0.037 0.000 2.493 585 S HA -0.232 4.238 4.470 0.001 0.000 0.243 585 S C 1.475 175.752 174.600 -0.538 0.000 0.991 585 S CA 1.356 59.169 58.200 -0.643 0.000 0.957 585 S CB -1.371 61.618 63.200 -0.352 0.000 0.756 585 S HN 0.640 nan 8.310 nan 0.000 0.521 586 N N -0.316 118.233 118.700 -0.252 0.000 2.550 586 N HA 0.033 4.773 4.740 0.001 0.000 0.186 586 N C 0.346 175.523 175.510 -0.554 0.000 1.110 586 N CA 0.879 53.698 53.050 -0.385 0.000 0.912 586 N CB -0.119 38.129 38.487 -0.397 0.000 0.968 586 N HN 0.571 nan 8.380 nan 0.000 0.448 587 Y N -1.092 119.100 120.300 -0.180 0.000 2.426 587 Y HA 0.160 4.711 4.550 0.001 0.000 0.249 587 Y C -0.352 175.495 175.900 -0.089 0.000 1.103 587 Y CA -0.748 57.343 58.100 -0.015 0.000 1.256 587 Y CB 0.348 38.936 38.460 0.213 0.000 1.208 587 Y HN 0.023 nan 8.280 nan 0.000 0.519 588 Y N -1.758 118.446 120.300 -0.160 0.000 2.462 588 Y HA 0.634 5.185 4.550 0.001 0.000 0.346 588 Y C -0.823 174.947 175.900 -0.216 0.000 0.976 588 Y CA -1.940 55.971 58.100 -0.315 0.000 1.044 588 Y CB 0.816 39.087 38.460 -0.315 0.000 1.230 588 Y HN -0.234 nan 8.280 nan 0.000 0.455 589 N N 1.831 120.484 118.700 -0.078 0.000 2.509 589 N HA 0.456 5.196 4.740 0.001 0.000 0.287 589 N C -1.075 174.485 175.510 0.083 0.000 1.121 589 N CA -0.521 52.499 53.050 -0.050 0.000 0.977 589 N CB 2.322 40.759 38.487 -0.084 0.000 1.167 589 N HN 0.537 nan 8.380 nan 0.000 0.476 590 V N 0.645 120.608 119.914 0.082 0.000 2.547 590 V HA 0.543 4.664 4.120 0.001 0.000 0.299 590 V C 0.145 176.264 176.094 0.042 0.000 1.040 590 V CA -0.657 61.707 62.300 0.106 0.000 0.913 590 V CB 1.557 33.463 31.823 0.138 0.000 0.992 590 V HN 0.843 nan 8.190 nan 0.000 0.449 591 S N 3.493 119.214 115.700 0.034 0.000 2.614 591 S HA 0.524 4.995 4.470 0.001 0.000 0.288 591 S C -0.471 174.146 174.600 0.028 0.000 1.137 591 S CA -1.125 57.087 58.200 0.020 0.000 0.992 591 S CB 1.426 64.627 63.200 0.002 0.000 1.026 591 S HN 0.761 nan 8.310 nan 0.000 0.486 592 R N 1.709 122.225 120.500 0.028 0.000 2.853 592 R HA 0.288 4.628 4.340 0.001 0.000 0.238 592 R C -1.255 175.060 176.300 0.025 0.000 1.538 592 R CA -0.332 55.787 56.100 0.032 0.000 1.166 592 R CB -0.991 29.328 30.300 0.030 0.000 1.201 592 R HN 0.419 nan 8.270 nan 0.000 0.606 593 D N 2.993 123.409 120.400 0.025 0.000 2.772 593 D HA 0.178 4.819 4.640 0.001 0.000 0.273 593 D C -2.131 174.185 176.300 0.027 0.000 1.233 593 D CA -1.784 52.229 54.000 0.021 0.000 0.984 593 D CB 0.658 41.467 40.800 0.015 0.000 1.000 593 D HN 0.277 nan 8.370 nan 0.000 0.514 594 P HA 0.113 nan 4.420 nan 0.000 0.269 594 P C -0.382 176.937 177.300 0.031 0.000 1.217 594 P CA -0.277 62.846 63.100 0.039 0.000 0.783 594 P CB 0.836 32.560 31.700 0.040 0.000 0.898 595 V N -0.350 119.583 119.914 0.033 0.000 3.147 595 V HA 0.762 4.882 4.120 0.001 0.000 0.306 595 V C -0.281 175.830 176.094 0.027 0.000 1.209 595 V CA -0.792 61.523 62.300 0.024 0.000 1.023 595 V CB 2.008 33.841 31.823 0.016 0.000 1.059 595 V HN 0.362 nan 8.190 nan 0.000 0.435 602 K N -2.058 118.468 120.400 0.211 0.000 2.474 602 K HA 0.279 4.599 4.320 0.001 0.000 0.202 602 K C 0.159 176.822 176.600 0.106 0.000 1.248 602 K CA 0.250 56.627 56.287 0.151 0.000 0.946 602 K CB 0.491 33.068 32.500 0.129 0.000 1.102 602 K HN 0.048 nan 8.250 nan 0.000 0.541 603 D N -0.153 120.331 120.400 0.139 0.000 2.395 603 D HA 0.139 4.779 4.640 0.001 0.000 0.213 603 D C -1.074 175.163 176.300 -0.104 0.000 1.110 603 D CA 0.141 54.175 54.000 0.057 0.000 0.835 603 D CB 0.250 41.113 40.800 0.106 0.000 0.965 603 D HN 0.163 nan 8.370 nan 0.000 0.505 604 W N 1.306 122.528 121.300 -0.129 0.000 2.839 604 W HA 0.359 5.020 4.660 0.002 0.000 0.334 604 W C 0.033 176.425 176.519 -0.212 0.000 1.064 604 W CA -0.829 56.375 57.345 -0.236 0.000 1.236 604 W CB 1.443 30.558 29.460 -0.576 0.000 1.405 604 W HN -0.544 nan 8.180 nan 0.000 0.478 605 K N 4.172 124.639 120.400 0.112 0.000 2.211 605 K HA 0.364 4.685 4.320 0.001 0.000 0.275 605 K C -2.329 174.392 176.600 0.201 0.000 1.024 605 K CA -1.889 54.484 56.287 0.143 0.000 0.887 605 K CB 1.222 33.772 32.500 0.084 0.000 1.084 605 K HN 0.119 nan 8.250 nan 0.000 0.463 606 P HA -0.006 nan 4.420 nan 0.000 0.268 606 P C 0.137 177.546 177.300 0.182 0.000 1.204 606 P CA 0.080 63.360 63.100 0.301 0.000 0.768 606 P CB 0.908 32.778 31.700 0.282 0.000 0.842 607 G N 2.452 111.351 108.800 0.164 0.000 3.182 607 G HA2 0.515 4.476 3.960 0.001 0.000 0.167 607 G HA3 0.515 4.476 3.960 0.001 0.000 0.167 607 G C 0.244 175.205 174.900 0.102 0.000 1.537 607 G CA -0.262 44.913 45.100 0.125 0.000 1.046 607 G HN 0.610 nan 8.290 nan 0.000 0.580 608 G N -1.637 107.218 108.800 0.092 0.000 2.547 608 G HA2 0.448 4.409 3.960 0.001 0.000 0.291 608 G HA3 0.448 4.409 3.960 0.001 0.000 0.291 608 G C -0.645 174.292 174.900 0.062 0.000 1.211 608 G CA -0.311 44.832 45.100 0.072 0.000 0.950 608 G HN 0.477 nan 8.290 nan 0.000 0.504 609 V N 0.471 120.411 119.914 0.043 0.000 2.583 609 V HA 0.267 4.388 4.120 0.001 0.000 0.287 609 V C 0.260 176.363 176.094 0.015 0.000 1.051 609 V CA -0.001 62.316 62.300 0.027 0.000 1.010 609 V CB 1.164 32.997 31.823 0.016 0.000 0.988 609 V HN 0.446 nan 8.190 nan 0.000 0.478 610 I N 4.523 125.088 120.570 -0.008 0.000 2.404 610 I HA 0.562 4.732 4.170 0.001 0.000 0.293 610 I C -0.033 176.002 176.117 -0.136 0.000 0.992 610 I CA 0.244 61.511 61.300 -0.055 0.000 1.149 610 I CB 1.939 39.830 38.000 -0.182 0.000 1.315 610 I HN 0.804 nan 8.210 nan 0.000 0.446 611 S N 4.029 119.577 115.700 -0.252 0.000 2.556 611 S HA 0.309 4.780 4.470 0.001 0.000 0.271 611 S C -0.718 173.391 174.600 -0.819 0.000 1.135 611 S CA -0.882 57.002 58.200 -0.526 0.000 0.858 611 S CB 1.356 64.386 63.200 -0.284 0.000 1.114 611 S HN 0.698 nan 8.310 nan 0.000 0.468 612 C N 2.631 121.226 119.300 -1.174 0.000 2.638 612 C HA 0.280 4.740 4.460 0.001 0.000 0.410 612 C C 2.124 176.886 174.990 -0.380 0.000 1.404 612 C CA -0.047 58.385 59.018 -0.977 0.000 1.651 612 C CB -0.998 26.472 27.740 -0.451 0.000 2.495 612 C HN 1.101 nan 8.230 nan 0.000 0.606 613 R N 2.998 123.348 120.500 -0.251 0.000 2.170 613 R HA -0.165 4.176 4.340 0.001 0.000 0.242 613 R C 1.793 178.044 176.300 -0.080 0.000 1.145 613 R CA 2.345 58.362 56.100 -0.139 0.000 0.984 613 R CB -0.097 30.134 30.300 -0.114 0.000 0.869 613 R HN 0.901 nan 8.270 nan 0.000 0.455 614 N N -1.433 117.247 118.700 -0.035 0.000 2.414 614 N HA -0.061 4.680 4.740 0.001 0.000 0.177 614 N C 1.194 176.707 175.510 0.005 0.000 1.062 614 N CA 0.919 53.975 53.050 0.011 0.000 0.890 614 N CB 0.423 38.955 38.487 0.075 0.000 1.070 614 N HN 0.348 nan 8.380 nan 0.000 0.454 615 C N -2.945 116.350 119.300 -0.008 0.000 3.882 615 C HA 0.683 5.143 4.460 0.001 0.000 0.340 615 C C 1.461 176.429 174.990 -0.037 0.000 1.563 615 C CA 0.356 59.373 59.018 -0.001 0.000 1.870 615 C CB 0.082 27.848 27.740 0.043 0.000 2.795 615 C HN 0.377 nan 8.230 nan 0.000 0.692 616 G N 1.162 109.903 108.800 -0.099 0.000 2.159 616 G HA2 -0.169 3.791 3.960 0.001 0.000 0.256 616 G HA3 -0.169 3.791 3.960 0.001 0.000 0.256 616 G C -0.269 174.547 174.900 -0.140 0.000 0.977 616 G CA 0.432 45.456 45.100 -0.128 0.000 0.652 616 G HN 0.656 nan 8.290 nan 0.000 0.531 617 E N 0.301 120.427 120.200 -0.123 0.000 2.465 617 E HA 0.263 4.614 4.350 0.001 0.000 0.260 617 E C 0.853 177.331 176.600 -0.203 0.000 0.980 617 E CA -0.019 56.343 56.400 -0.062 0.000 0.927 617 E CB 1.281 31.059 29.700 0.131 0.000 0.934 617 E HN 0.203 nan 8.360 nan 0.000 0.459 618 V N 5.035 124.918 119.914 -0.053 0.000 2.508 618 V HA -0.053 4.068 4.120 0.001 0.000 0.281 618 V C 0.642 176.847 176.094 0.186 0.000 1.041 618 V CA -0.020 62.264 62.300 -0.026 0.000 1.016 618 V CB 0.430 32.263 31.823 0.017 0.000 0.984 618 V HN 0.737 nan 8.190 nan 0.000 0.478 619 W N 3.513 124.831 121.300 0.029 0.000 2.907 619 W HA 0.521 5.182 4.660 0.001 0.000 0.271 619 W C 1.044 177.594 176.519 0.052 0.000 1.253 619 W CA 0.470 57.844 57.345 0.049 0.000 1.501 619 W CB -0.110 29.388 29.460 0.063 0.000 1.047 619 W HN 0.820 nan 8.180 nan 0.000 0.610 620 G N 0.005 108.947 108.800 0.236 0.000 2.398 620 G HA2 0.333 4.294 3.960 0.001 0.000 0.251 620 G HA3 0.333 4.294 3.960 0.001 0.000 0.251 620 G C -1.824 173.127 174.900 0.085 0.000 1.277 620 G CA -0.419 44.773 45.100 0.153 0.000 0.927 620 G HN 0.164 nan 8.290 nan 0.000 0.477 621 L N -2.357 118.910 121.223 0.074 0.000 2.376 621 L HA 0.846 5.187 4.340 0.001 0.000 0.258 621 L C -0.421 176.491 176.870 0.070 0.000 1.013 621 L CA -1.099 53.778 54.840 0.062 0.000 0.822 621 L CB 1.895 43.994 42.059 0.067 0.000 1.388 621 L HN 0.652 nan 8.230 nan 0.000 0.413 622 Q N 2.270 122.117 119.800 0.078 0.000 2.417 622 Q HA 0.474 4.814 4.340 0.001 0.000 0.241 622 Q C -0.586 175.500 176.000 0.144 0.000 1.008 622 Q CA -0.097 55.763 55.803 0.095 0.000 0.901 622 Q CB 1.511 30.321 28.738 0.119 0.000 1.259 622 Q HN 0.729 nan 8.270 nan 0.000 0.489 623 M N 1.353 121.023 119.600 0.117 0.000 2.386 623 M HA 0.553 5.034 4.480 0.001 0.000 0.293 623 M C -2.056 174.438 176.300 0.324 0.000 1.120 623 M CA -0.792 54.584 55.300 0.127 0.000 0.909 623 M CB 1.427 33.924 32.600 -0.172 0.000 1.661 623 M HN 0.500 nan 8.290 nan 0.000 0.452 624 I N 4.223 125.063 120.570 0.450 0.000 2.608 624 I HA 0.588 4.758 4.170 0.001 0.000 0.295 624 I C -1.549 174.707 176.117 0.231 0.000 1.049 624 I CA -0.429 61.131 61.300 0.433 0.000 1.063 624 I CB 2.200 40.317 38.000 0.196 0.000 1.248 624 I HN 0.682 nan 8.210 nan 0.000 0.424 625 Y N 4.802 124.846 120.300 -0.427 0.000 2.362 625 Y HA 0.454 5.005 4.550 0.001 0.000 0.326 625 Y C 0.021 175.618 175.900 -0.506 0.000 1.083 625 Y CA -1.597 55.872 58.100 -1.051 0.000 1.073 625 Y CB 1.126 37.822 38.460 -2.940 0.000 1.211 625 Y HN 0.551 nan 8.280 nan 0.000 0.433 626 K N 3.888 123.824 120.400 -0.774 0.000 3.148 626 K HA -0.234 4.087 4.320 0.001 0.000 0.267 626 K C 0.452 176.985 176.600 -0.112 0.000 0.996 626 K CA 1.492 57.487 56.287 -0.486 0.000 0.737 626 K CB -1.703 30.436 32.500 -0.603 0.000 1.308 626 K HN 1.201 nan 8.250 nan 0.000 0.470 627 S N -2.699 112.959 115.700 -0.070 0.000 3.091 627 S HA -0.162 4.309 4.470 0.001 0.000 0.275 627 S C -0.092 174.580 174.600 0.119 0.000 1.306 627 S CA 0.737 58.953 58.200 0.028 0.000 1.083 627 S CB -1.061 62.152 63.200 0.022 0.000 1.313 627 S HN 0.377 nan 8.310 nan 0.000 0.673 628 V N 2.390 122.421 119.914 0.195 0.000 2.513 628 V HA 0.550 4.671 4.120 0.001 0.000 0.299 628 V C 0.039 176.359 176.094 0.377 0.000 1.035 628 V CA -0.600 61.894 62.300 0.324 0.000 0.889 628 V CB 1.944 34.071 31.823 0.508 0.000 0.988 628 V HN 0.301 nan 8.190 nan 0.000 0.440 629 K N 5.872 126.461 120.400 0.314 0.000 2.425 629 K HA 0.701 5.022 4.320 0.001 0.000 0.259 629 K C -1.444 175.293 176.600 0.229 0.000 0.978 629 K CA -0.475 55.975 56.287 0.271 0.000 0.883 629 K CB 1.846 34.471 32.500 0.209 0.000 1.110 629 K HN 0.456 nan 8.250 nan 0.000 0.436 630 L N 4.152 125.465 121.223 0.149 0.000 2.346 630 L HA 0.481 4.822 4.340 0.001 0.000 0.274 630 L C -2.291 174.574 176.870 -0.008 0.000 1.007 630 L CA -2.361 52.486 54.840 0.011 0.000 0.818 630 L CB 1.916 43.822 42.059 -0.254 0.000 1.284 630 L HN 0.398 nan 8.230 nan 0.000 0.424 631 P HA 0.109 nan 4.420 nan 0.000 0.280 631 P C -0.687 176.600 177.300 -0.022 0.000 1.300 631 P CA -0.190 62.900 63.100 -0.017 0.000 0.785 631 P CB 1.121 32.826 31.700 0.008 0.000 0.874 632 V N 6.061 125.972 119.914 -0.004 0.000 2.406 632 V HA 0.177 4.298 4.120 0.001 0.000 0.272 632 V C 0.831 176.990 176.094 0.108 0.000 1.043 632 V CA -0.392 61.922 62.300 0.023 0.000 0.915 632 V CB 0.722 32.597 31.823 0.087 0.000 0.988 632 V HN 0.407 nan 8.190 nan 0.000 0.466 633 L N 5.571 126.871 121.223 0.127 0.000 2.289 633 L HA 0.477 4.817 4.340 0.001 0.000 0.285 633 L C 0.387 177.526 176.870 0.448 0.000 1.049 633 L CA -0.513 54.486 54.840 0.266 0.000 0.804 633 L CB 1.237 43.454 42.059 0.264 0.000 1.195 633 L HN 0.544 nan 8.230 nan 0.000 0.428 634 K N 1.735 122.340 120.400 0.342 0.000 2.234 634 K HA 0.100 4.420 4.320 0.001 0.000 0.282 634 K C 0.764 177.405 176.600 0.069 0.000 1.039 634 K CA -0.312 56.131 56.287 0.260 0.000 0.928 634 K CB 2.196 34.775 32.500 0.132 0.000 1.039 634 K HN 0.400 nan 8.250 nan 0.000 0.470 635 V N 4.220 123.926 119.914 -0.346 0.000 2.332 635 V HA -0.232 3.889 4.120 0.001 0.000 0.248 635 V C 2.048 177.792 176.094 -0.583 0.000 1.055 635 V CA 1.898 63.493 62.300 -1.175 0.000 1.038 635 V CB -0.294 30.461 31.823 -1.779 0.000 0.651 635 V HN 0.742 nan 8.190 nan 0.000 0.450 636 R N -0.049 120.251 120.500 -0.334 0.000 2.328 636 R HA -0.051 4.290 4.340 0.001 0.000 0.207 636 R C 1.992 178.218 176.300 -0.123 0.000 1.056 636 R CA 1.166 57.140 56.100 -0.209 0.000 1.016 636 R CB -0.140 30.078 30.300 -0.136 0.000 0.872 636 R HN 0.768 nan 8.270 nan 0.000 0.471 637 S N -1.141 114.504 115.700 -0.092 0.000 2.556 637 S HA 0.205 4.675 4.470 0.001 0.000 0.216 637 S C 0.622 175.163 174.600 -0.097 0.000 0.970 637 S CA -0.308 57.892 58.200 -0.000 0.000 0.912 637 S CB 0.371 63.658 63.200 0.146 0.000 0.790 637 S HN -0.006 nan 8.310 nan 0.000 0.504 638 M N 1.666 121.163 119.600 -0.173 0.000 2.436 638 M HA 0.528 5.008 4.480 0.001 0.000 0.331 638 M C -1.253 174.955 176.300 -0.153 0.000 1.135 638 M CA -0.838 54.345 55.300 -0.195 0.000 0.987 638 M CB 1.600 34.098 32.600 -0.169 0.000 1.687 638 M HN 0.169 nan 8.290 nan 0.000 0.445 639 L N 4.225 125.375 121.223 -0.121 0.000 2.276 639 L HA 0.481 4.822 4.340 0.001 0.000 0.286 639 L C -1.025 175.800 176.870 -0.076 0.000 1.024 639 L CA -0.146 54.641 54.840 -0.087 0.000 0.826 639 L CB 0.703 42.726 42.059 -0.061 0.000 1.211 639 L HN 0.573 nan 8.230 nan 0.000 0.422 640 L N 4.820 126.008 121.223 -0.057 0.000 2.325 640 L HA 0.324 4.664 4.340 0.001 0.000 0.284 640 L C 0.591 177.427 176.870 -0.058 0.000 1.089 640 L CA -0.033 54.794 54.840 -0.021 0.000 0.836 640 L CB 0.474 42.566 42.059 0.055 0.000 1.184 640 L HN 0.609 nan 8.230 nan 0.000 0.444 641 E N 4.036 124.189 120.200 -0.078 0.000 1.924 641 E HA 0.115 4.466 4.350 0.001 0.000 0.261 641 E C -0.070 176.434 176.600 -0.159 0.000 1.088 641 E CA -0.410 55.931 56.400 -0.099 0.000 0.909 641 E CB 0.627 30.280 29.700 -0.078 0.000 1.112 641 E HN 0.664 nan 8.360 nan 0.000 0.425 642 T N 0.822 115.230 114.554 -0.244 0.000 2.816 642 T HA 0.279 4.629 4.350 0.001 0.000 0.282 642 T C -1.444 173.033 174.700 -0.371 0.000 0.993 642 T CA -1.476 60.322 62.100 -0.504 0.000 0.994 642 T CB 1.261 69.583 68.868 -0.910 0.000 1.025 642 T HN 0.201 nan 8.240 nan 0.000 0.529 643 P HA -0.033 nan 4.420 nan 0.000 0.230 643 P C 1.130 178.401 177.300 -0.048 0.000 1.158 643 P CA 0.722 63.741 63.100 -0.134 0.000 0.769 643 P CB 0.181 31.872 31.700 -0.015 0.000 0.807 644 Q N -0.038 119.709 119.800 -0.087 0.000 2.269 644 Q HA 0.241 4.581 4.340 0.001 0.000 0.201 644 Q C 1.105 177.104 176.000 -0.002 0.000 0.946 644 Q CA 1.180 57.019 55.803 0.059 0.000 0.877 644 Q CB -0.020 28.843 28.738 0.208 0.000 0.963 644 Q HN 0.291 nan 8.270 nan 0.000 0.472 645 G N -0.856 107.905 108.800 -0.065 0.000 2.260 645 G HA2 -0.006 3.955 3.960 0.001 0.000 0.250 645 G HA3 -0.006 3.955 3.960 0.001 0.000 0.250 645 G C -1.466 173.393 174.900 -0.069 0.000 1.340 645 G CA -0.912 44.159 45.100 -0.048 0.000 1.056 645 G HN 0.034 nan 8.290 nan 0.000 0.471 646 R N 0.511 120.984 120.500 -0.045 0.000 2.343 646 R HA 0.648 4.989 4.340 0.001 0.000 0.320 646 R C -0.080 176.197 176.300 -0.039 0.000 0.956 646 R CA -0.577 55.494 56.100 -0.048 0.000 0.836 646 R CB 1.435 31.712 30.300 -0.038 0.000 1.151 646 R HN 0.726 nan 8.270 nan 0.000 0.450 647 I N -0.208 120.336 120.570 -0.044 0.000 2.498 647 I HA 0.392 4.563 4.170 0.001 0.000 0.290 647 I C -0.774 175.304 176.117 -0.064 0.000 1.032 647 I CA -1.250 60.026 61.300 -0.041 0.000 1.073 647 I CB 2.168 40.155 38.000 -0.022 0.000 1.251 647 I HN 0.587 nan 8.210 nan 0.000 0.426 648 Q N 5.258 125.013 119.800 -0.075 0.000 2.290 648 Q HA 0.824 5.164 4.340 0.001 0.000 0.259 648 Q C -1.005 174.913 176.000 -0.137 0.000 0.941 648 Q CA -0.617 55.119 55.803 -0.111 0.000 0.912 648 Q CB 2.060 30.742 28.738 -0.094 0.000 1.244 648 Q HN 0.862 nan 8.270 nan 0.000 0.441 649 A N 2.713 125.408 122.820 -0.208 0.000 2.248 649 A HA 0.569 4.890 4.320 0.001 0.000 0.316 649 A C 0.089 177.512 177.584 -0.269 0.000 1.101 649 A CA -0.711 51.183 52.037 -0.237 0.000 0.875 649 A CB 1.224 20.042 19.000 -0.304 0.000 1.207 649 A HN 0.839 nan 8.150 nan 0.000 0.504 650 K N -0.976 119.280 120.400 -0.240 0.000 2.477 650 K HA 0.266 4.587 4.320 0.001 0.000 0.208 650 K C -0.455 176.008 176.600 -0.227 0.000 1.117 650 K CA 0.546 56.703 56.287 -0.216 0.000 1.039 650 K CB 0.309 32.727 32.500 -0.137 0.000 0.937 650 K HN 0.541 nan 8.250 nan 0.000 0.570 651 K N -0.955 119.291 120.400 -0.258 0.000 2.513 651 K HA 0.143 4.464 4.320 0.001 0.000 0.251 651 K C -0.686 175.763 176.600 -0.252 0.000 0.939 651 K CA -0.621 55.539 56.287 -0.211 0.000 0.793 651 K CB 0.918 33.354 32.500 -0.108 0.000 1.241 651 K HN -0.012 nan 8.250 nan 0.000 0.431 652 W N 1.027 122.181 121.300 -0.243 0.000 2.363 652 W HA -0.198 4.463 4.660 0.002 0.000 0.296 652 W C 2.122 178.482 176.519 -0.265 0.000 1.212 652 W CA 1.437 58.545 57.345 -0.396 0.000 1.260 652 W CB 0.172 29.132 29.460 -0.834 0.000 1.131 652 W HN 0.616 nan 8.180 nan 0.000 0.530 653 S N 0.287 116.029 115.700 0.069 0.000 2.584 653 S HA -0.057 4.413 4.470 0.001 0.000 0.240 653 S C 1.175 175.757 174.600 -0.031 0.000 0.975 653 S CA 0.592 58.814 58.200 0.037 0.000 0.949 653 S CB -0.363 62.857 63.200 0.033 0.000 0.761 653 S HN 0.369 nan 8.310 nan 0.000 0.536 654 R N 0.937 121.389 120.500 -0.080 0.000 2.629 654 R HA 0.269 4.609 4.340 0.001 0.000 0.386 654 R C -0.249 175.958 176.300 -0.153 0.000 1.071 654 R CA -0.082 55.957 56.100 -0.102 0.000 1.104 654 R CB 1.078 31.319 30.300 -0.098 0.000 1.370 654 R HN 0.463 nan 8.270 nan 0.000 0.574 655 V N -0.463 119.307 119.914 -0.239 0.000 2.649 655 V HA 0.313 4.434 4.120 0.001 0.000 0.292 655 V C -1.887 173.963 176.094 -0.408 0.000 1.055 655 V CA -1.891 60.160 62.300 -0.415 0.000 1.023 655 V CB 0.951 32.322 31.823 -0.755 0.000 0.992 655 V HN 0.021 nan 8.190 nan 0.000 0.480 656 P HA 0.170 nan 4.420 nan 0.000 0.286 656 P C -0.645 176.845 177.300 0.317 0.000 1.577 656 P CA 0.466 63.655 63.100 0.148 0.000 0.805 656 P CB -1.060 30.913 31.700 0.454 0.000 1.706 657 F N -4.242 115.803 119.950 0.159 0.000 2.807 657 F HA 0.560 5.087 4.527 0.000 0.000 0.316 657 F C -0.973 174.887 175.800 0.100 0.000 1.162 657 F CA -1.423 56.656 58.000 0.131 0.000 0.910 657 F CB 0.192 39.274 39.000 0.137 0.000 1.314 657 F HN -0.438 nan 8.300 nan 0.000 0.454 658 S N 0.877 116.772 115.700 0.324 0.000 2.489 658 S HA 0.720 5.191 4.470 0.001 0.000 0.291 658 S C -0.901 173.856 174.600 0.261 0.000 1.151 658 S CA -0.758 57.558 58.200 0.193 0.000 1.082 658 S CB 1.709 64.976 63.200 0.111 0.000 1.019 658 S HN 0.565 nan 8.310 nan 0.000 0.492 659 V N 4.854 124.878 119.914 0.183 0.000 2.334 659 V HA 0.330 4.450 4.120 0.001 0.000 0.281 659 V C -2.301 173.801 176.094 0.013 0.000 1.016 659 V CA -2.050 60.328 62.300 0.130 0.000 0.832 659 V CB 0.798 32.698 31.823 0.129 0.000 0.999 659 V HN 0.653 nan 8.190 nan 0.000 0.439 660 P HA 0.097 nan 4.420 nan 0.000 0.267 660 P C -0.241 177.035 177.300 -0.040 0.000 1.200 660 P CA -0.131 62.962 63.100 -0.013 0.000 0.772 660 P CB 0.459 32.156 31.700 -0.004 0.000 0.855 661 D N 1.101 121.481 120.400 -0.033 0.000 2.423 661 D HA 0.004 4.644 4.640 0.001 0.000 0.238 661 D C -0.025 176.289 176.300 0.023 0.000 1.142 661 D CA 0.285 54.270 54.000 -0.025 0.000 0.884 661 D CB 0.235 41.023 40.800 -0.021 0.000 1.199 661 D HN 0.231 nan 8.370 nan 0.000 0.438 662 F N 1.972 121.853 119.950 -0.116 0.000 2.504 662 F HA 0.074 4.602 4.527 0.001 0.000 0.369 662 F C 0.321 176.109 175.800 -0.020 0.000 1.082 662 F CA -0.645 57.297 58.000 -0.096 0.000 1.216 662 F CB 0.548 39.460 39.000 -0.147 0.000 1.108 662 F HN 0.017 nan 8.300 nan 0.000 0.554 663 D N 6.642 126.675 120.400 -0.612 0.000 2.485 663 D HA 0.047 4.688 4.640 0.001 0.000 0.221 663 D C 0.820 176.673 176.300 -0.746 0.000 1.112 663 D CA -0.240 53.452 54.000 -0.513 0.000 0.911 663 D CB -0.138 40.527 40.800 -0.226 0.000 1.019 663 D HN 0.549 nan 8.370 nan 0.000 0.516 664 F N 3.116 122.542 119.950 -0.873 0.000 2.069 664 F HA -0.235 4.293 4.527 0.001 0.000 0.298 664 F C 1.574 177.287 175.800 -0.145 0.000 1.113 664 F CA 1.288 58.985 58.000 -0.505 0.000 1.214 664 F CB 0.049 38.920 39.000 -0.216 0.000 0.978 664 F HN 0.335 nan 8.300 nan 0.000 0.474 665 L N 0.380 121.584 121.223 -0.032 0.000 1.990 665 L HA -0.285 4.055 4.340 0.001 0.000 0.213 665 L C 2.466 179.251 176.870 -0.140 0.000 1.072 665 L CA 1.974 56.777 54.840 -0.062 0.000 0.755 665 L CB -1.182 40.886 42.059 0.014 0.000 0.889 665 L HN 0.208 nan 8.230 nan 0.000 0.432 666 Q N -1.833 117.893 119.800 -0.123 0.000 2.224 666 Q HA -0.212 4.128 4.340 0.001 0.000 0.203 666 Q C 2.139 178.097 176.000 -0.071 0.000 0.970 666 Q CA 1.074 56.825 55.803 -0.088 0.000 0.865 666 Q CB -0.227 28.469 28.738 -0.070 0.000 0.922 666 Q HN 0.554 nan 8.270 nan 0.000 0.445 667 H N -1.560 117.373 119.070 -0.228 0.000 2.489 667 H HA -0.036 4.520 4.556 0.001 0.000 0.293 667 H C 0.336 175.572 175.328 -0.154 0.000 1.066 667 H CA 0.784 56.743 56.048 -0.148 0.000 1.305 667 H CB -0.216 29.485 29.762 -0.100 0.000 1.386 667 H HN 0.223 nan 8.280 nan 0.000 0.551 668 C N 1.449 120.583 119.300 -0.276 0.000 2.980 668 C HA 0.350 4.811 4.460 0.001 0.000 0.486 668 C C 1.808 176.703 174.990 -0.157 0.000 1.258 668 C CA 0.530 59.403 59.018 -0.242 0.000 1.481 668 C CB -2.375 25.248 27.740 -0.195 0.000 1.742 668 C HN 0.632 nan 8.230 nan 0.000 0.617 669 A N 0.147 122.872 122.820 -0.158 0.000 2.387 669 A HA 0.183 4.504 4.320 0.001 0.000 0.234 669 A C 1.180 178.696 177.584 -0.114 0.000 1.253 669 A CA 0.353 52.331 52.037 -0.098 0.000 0.894 669 A CB 0.014 18.981 19.000 -0.055 0.000 0.963 669 A HN 0.590 nan 8.150 nan 0.000 0.508 670 E N -0.341 119.746 120.200 -0.188 0.000 2.887 670 E HA 0.063 4.414 4.350 0.001 0.000 0.206 670 E C 0.174 176.691 176.600 -0.139 0.000 0.983 670 E CA -0.242 56.049 56.400 -0.181 0.000 1.141 670 E CB 0.002 29.503 29.700 -0.331 0.000 1.061 670 E HN 0.393 nan 8.360 nan 0.000 0.468 671 N N 1.224 119.859 118.700 -0.108 0.000 2.106 671 N HA -0.088 4.653 4.740 0.001 0.000 0.188 671 N C 1.649 177.132 175.510 -0.045 0.000 1.029 671 N CA 0.636 53.640 53.050 -0.077 0.000 0.848 671 N CB 0.044 38.493 38.487 -0.063 0.000 1.007 671 N HN 0.077 nan 8.380 nan 0.000 0.423 672 L N 0.508 121.709 121.223 -0.036 0.000 2.034 672 L HA -0.131 4.210 4.340 0.001 0.000 0.217 672 L C 0.775 177.637 176.870 -0.013 0.000 1.077 672 L CA 1.319 56.147 54.840 -0.021 0.000 0.769 672 L CB -1.678 40.371 42.059 -0.017 0.000 0.890 672 L HN 0.061 nan 8.230 nan 0.000 0.435 673 S N -0.826 114.865 115.700 -0.015 0.000 2.632 673 S HA 0.338 4.808 4.470 0.001 0.000 0.271 673 S C -0.128 174.473 174.600 0.003 0.000 1.260 673 S CA -0.591 57.609 58.200 -0.001 0.000 1.010 673 S CB 1.513 64.717 63.200 0.007 0.000 0.965 673 S HN 0.566 nan 8.310 nan 0.000 0.534 674 D N 0.000 120.413 120.400 0.021 0.000 6.856 674 D HA 0.000 4.641 4.640 0.001 0.000 0.175 674 D CA 0.000 54.021 54.000 0.035 0.000 0.868 674 D CB 0.000 40.838 40.800 0.063 0.000 0.688 674 D HN 0.000 nan 8.370 nan 0.000 0.683