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_A DATA FIRST_RESID 546 DATA SEQUENCE QFPVEHVQLL CINCMVAVGH GSDLRKVEGT HHVNVNPNFS NYYNVSRDPV DATA SEQUENCE VINKVFKDWK PGGVISCRNC GEVWGLQMIY KSVKLPVLKV RSMLLETPQG DATA SEQUENCE RIQAKKWSRV PFSVPDFDFL QHCAENL 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 546 Q HA 0.000 nan 4.340 nan 0.000 0.214 546 Q C 0.000 175.726 176.000 -0.456 0.000 1.003 546 Q CA 0.000 55.568 55.803 -0.392 0.000 1.022 546 Q CB 0.000 28.656 28.738 -0.137 0.000 1.108 547 F N 2.326 122.356 119.950 0.133 0.000 2.522 547 F HA 0.633 5.155 4.527 -0.009 0.000 0.324 547 F C -1.997 173.855 175.800 0.087 0.000 1.077 547 F CA -2.259 55.813 58.000 0.120 0.000 0.944 547 F CB 1.417 40.491 39.000 0.125 0.000 1.175 547 F HN 0.376 nan 8.300 nan 0.000 0.468 548 P HA -0.009 nan 4.420 nan 0.000 0.268 548 P C 0.718 177.988 177.300 -0.050 0.000 1.205 548 P CA 0.103 63.203 63.100 -0.001 0.000 0.771 548 P CB 1.058 32.633 31.700 -0.208 0.000 0.858 549 V N 3.543 123.429 119.914 -0.045 0.000 2.594 549 V HA -0.231 3.885 4.120 -0.006 0.000 0.253 549 V C 1.914 177.877 176.094 -0.218 0.000 1.069 549 V CA 2.236 64.451 62.300 -0.142 0.000 1.082 549 V CB -1.086 30.716 31.823 -0.034 0.000 0.680 549 V HN 0.711 nan 8.190 nan 0.000 0.469 550 E N -1.279 118.782 120.200 -0.231 0.000 2.401 550 E HA -0.264 4.082 4.350 -0.006 0.000 0.199 550 E C 1.266 177.799 176.600 -0.112 0.000 1.023 550 E CA 1.730 58.008 56.400 -0.204 0.000 0.859 550 E CB -0.503 29.058 29.700 -0.233 0.000 0.780 550 E HN 0.881 nan 8.360 nan 0.000 0.523 551 H N 0.014 119.030 119.070 -0.089 0.000 2.520 551 H HA 0.273 4.825 4.556 -0.007 0.000 0.284 551 H C -0.650 174.557 175.328 -0.202 0.000 1.037 551 H CA -0.651 55.326 56.048 -0.117 0.000 1.168 551 H CB 1.008 30.717 29.762 -0.087 0.000 1.497 551 H HN -0.052 nan 8.280 nan 0.000 0.547 552 V N 1.934 121.759 119.914 -0.149 0.000 2.407 552 V HA 0.187 4.304 4.120 -0.006 0.000 0.291 552 V C -0.462 175.498 176.094 -0.223 0.000 1.018 552 V CA -0.853 61.286 62.300 -0.269 0.000 0.842 552 V CB 1.585 33.074 31.823 -0.556 0.000 0.996 552 V HN 0.225 nan 8.190 nan 0.000 0.426 553 Q N 3.411 123.112 119.800 -0.165 0.000 2.241 553 Q HA 0.751 5.087 4.340 -0.006 0.000 0.262 553 Q C -0.931 174.960 176.000 -0.181 0.000 1.014 553 Q CA -0.436 55.267 55.803 -0.167 0.000 0.885 553 Q CB 2.271 30.923 28.738 -0.143 0.000 1.311 553 Q HN 0.664 nan 8.270 nan 0.000 0.461 554 L N 1.933 123.019 121.223 -0.228 0.000 2.307 554 L HA 0.603 4.939 4.340 -0.006 0.000 0.284 554 L C -0.829 175.922 176.870 -0.198 0.000 1.023 554 L CA -0.550 54.173 54.840 -0.196 0.000 0.810 554 L CB 0.675 42.599 42.059 -0.226 0.000 1.231 554 L HN 0.327 nan 8.230 nan 0.000 0.423 555 L N 1.752 122.881 121.223 -0.156 0.000 2.354 555 L HA 0.487 4.823 4.340 -0.006 0.000 0.264 555 L C -0.358 176.448 176.870 -0.106 0.000 1.008 555 L CA -0.736 54.041 54.840 -0.104 0.000 0.819 555 L CB 2.383 44.404 42.059 -0.063 0.000 1.339 555 L HN 0.627 nan 8.230 nan 0.000 0.420 556 C N 1.607 120.915 119.300 0.013 0.000 2.632 556 C HA 0.142 4.598 4.460 -0.006 0.000 0.415 556 C C 1.833 176.872 174.990 0.082 0.000 1.332 556 C CA -0.280 58.812 59.018 0.122 0.000 1.874 556 C CB -0.209 27.794 27.740 0.439 0.000 2.596 556 C HN 0.777 nan 8.230 nan 0.000 0.590 557 I N 4.895 125.496 120.570 0.053 0.000 2.454 557 I HA -0.078 4.088 4.170 -0.006 0.000 0.254 557 I C 1.812 177.970 176.117 0.068 0.000 1.156 557 I CA 1.849 63.168 61.300 0.032 0.000 1.433 557 I CB -0.614 37.390 38.000 0.007 0.000 1.082 557 I HN 0.921 nan 8.210 nan 0.000 0.432 558 N N -0.359 118.415 118.700 0.124 0.000 2.245 558 N HA -0.118 4.619 4.740 -0.006 0.000 0.185 558 N C 2.002 177.565 175.510 0.087 0.000 1.036 558 N CA 1.769 54.879 53.050 0.101 0.000 0.857 558 N CB -0.293 38.264 38.487 0.117 0.000 1.015 558 N HN 0.527 nan 8.380 nan 0.000 0.436 559 C N -0.567 118.801 119.300 0.114 0.000 2.696 559 C HA 0.473 4.929 4.460 -0.006 0.000 0.264 559 C C 1.192 176.230 174.990 0.081 0.000 1.288 559 C CA -0.336 58.736 59.018 0.091 0.000 1.717 559 C CB -1.255 26.545 27.740 0.101 0.000 1.893 559 C HN 0.550 nan 8.230 nan 0.000 0.577 560 M N 0.145 119.795 119.600 0.084 0.000 2.856 560 M HA -0.163 4.313 4.480 -0.006 0.000 0.189 560 M C 0.319 176.650 176.300 0.053 0.000 0.612 560 M CA 0.835 56.166 55.300 0.053 0.000 0.673 560 M CB -2.239 30.378 32.600 0.029 0.000 2.440 560 M HN 0.625 nan 8.290 nan 0.000 0.437 561 V N -0.751 119.218 119.914 0.091 0.000 2.775 561 V HA 0.747 4.863 4.120 -0.006 0.000 0.299 561 V C 0.917 177.045 176.094 0.057 0.000 1.062 561 V CA -0.305 62.049 62.300 0.090 0.000 1.063 561 V CB 1.409 33.320 31.823 0.146 0.000 0.994 561 V HN 0.340 nan 8.190 nan 0.000 0.483 562 A N 3.461 126.286 122.820 0.007 0.000 2.454 562 A HA 0.552 4.868 4.320 -0.006 0.000 0.260 562 A C 0.773 178.247 177.584 -0.183 0.000 1.106 562 A CA 0.173 52.155 52.037 -0.092 0.000 0.780 562 A CB 0.645 19.584 19.000 -0.101 0.000 1.044 562 A HN 2.156 nan 8.150 nan 0.000 0.498 563 V N 0.376 120.133 119.914 -0.261 0.000 3.548 563 V HA 0.656 4.773 4.120 -0.006 0.000 0.279 563 V C 0.602 176.433 176.094 -0.438 0.000 1.446 563 V CA 0.785 62.817 62.300 -0.447 0.000 1.023 563 V CB -0.402 31.470 31.823 0.082 0.000 0.820 563 V HN 1.492 nan 8.190 nan 0.000 0.438 564 G N -0.641 107.893 108.800 -0.444 0.000 2.490 564 G HA2 0.566 4.522 3.960 -0.006 0.000 0.308 564 G HA3 0.566 4.522 3.960 -0.006 0.000 0.308 564 G C -2.039 172.416 174.900 -0.742 0.000 1.286 564 G CA -0.655 44.137 45.100 -0.514 0.000 0.825 564 G HN 0.312 nan 8.290 nan 0.000 0.479 565 H N -0.616 118.338 119.070 -0.193 0.000 2.600 565 H HA 0.438 4.991 4.556 -0.006 0.000 0.357 565 H C 1.191 176.402 175.328 -0.194 0.000 1.106 565 H CA 0.023 55.969 56.048 -0.171 0.000 1.193 565 H CB 1.963 31.649 29.762 -0.126 0.000 1.594 565 H HN 0.795 nan 8.280 nan 0.000 0.526 566 G N 1.282 109.994 108.800 -0.146 0.000 2.462 566 G HA2 -0.285 3.672 3.960 -0.006 0.000 0.220 566 G HA3 -0.285 3.672 3.960 -0.006 0.000 0.220 566 G C 1.492 176.326 174.900 -0.110 0.000 1.121 566 G CA 1.075 46.030 45.100 -0.242 0.000 0.758 566 G HN 0.581 nan 8.290 nan 0.000 0.559 567 S N 0.212 115.861 115.700 -0.085 0.000 2.547 567 S HA -0.020 4.446 4.470 -0.006 0.000 0.235 567 S C 1.228 175.815 174.600 -0.023 0.000 0.980 567 S CA 1.165 59.338 58.200 -0.044 0.000 0.941 567 S CB 0.035 63.196 63.200 -0.066 0.000 0.763 567 S HN 0.274 nan 8.310 nan 0.000 0.532 568 D N 0.979 121.361 120.400 -0.030 0.000 2.349 568 D HA 0.306 4.942 4.640 -0.006 0.000 0.214 568 D C 0.163 176.412 176.300 -0.085 0.000 1.063 568 D CA 0.046 54.021 54.000 -0.043 0.000 0.847 568 D CB 0.183 40.953 40.800 -0.051 0.000 0.933 568 D HN 0.433 nan 8.370 nan 0.000 0.513 569 L N 1.014 122.187 121.223 -0.085 0.000 2.375 569 L HA 0.421 4.757 4.340 -0.006 0.000 0.271 569 L C 0.555 177.342 176.870 -0.138 0.000 1.107 569 L CA -0.405 54.347 54.840 -0.147 0.000 0.806 569 L CB 0.949 42.937 42.059 -0.118 0.000 1.146 569 L HN -0.318 nan 8.230 nan 0.000 0.447 570 R N 1.690 122.052 120.500 -0.231 0.000 2.707 570 R HA 0.479 4.815 4.340 -0.006 0.000 0.272 570 R C -1.343 174.701 176.300 -0.426 0.000 1.011 570 R CA -1.025 54.946 56.100 -0.215 0.000 0.893 570 R CB 2.193 32.486 30.300 -0.013 0.000 1.233 570 R HN 0.513 nan 8.270 nan 0.000 0.464 571 K N 0.946 121.088 120.400 -0.431 0.000 2.138 571 K HA 0.546 4.862 4.320 -0.006 0.000 0.263 571 K C -0.470 175.939 176.600 -0.318 0.000 0.965 571 K CA -0.818 55.142 56.287 -0.545 0.000 0.868 571 K CB 2.097 34.269 32.500 -0.546 0.000 1.083 571 K HN 0.126 nan 8.250 nan 0.000 0.443 572 V N 2.919 122.632 119.914 -0.335 0.000 2.417 572 V HA 0.095 4.211 4.120 -0.006 0.000 0.291 572 V C 0.213 176.210 176.094 -0.161 0.000 1.024 572 V CA -0.399 61.727 62.300 -0.291 0.000 0.861 572 V CB 0.863 32.391 31.823 -0.491 0.000 0.985 572 V HN 0.931 nan 8.190 nan 0.000 0.436 573 E N 3.357 123.512 120.200 -0.074 0.000 2.722 573 E HA -0.269 4.078 4.350 -0.006 0.000 0.265 573 E C 1.262 177.810 176.600 -0.087 0.000 1.081 573 E CA 0.541 56.923 56.400 -0.029 0.000 0.781 573 E CB -1.241 28.462 29.700 0.005 0.000 1.372 573 E HN 1.475 nan 8.360 nan 0.000 0.423 574 G N -0.708 108.025 108.800 -0.112 0.000 2.200 574 G HA2 -0.453 3.503 3.960 -0.006 0.000 0.267 574 G HA3 -0.453 3.503 3.960 -0.006 0.000 0.267 574 G C 0.740 175.564 174.900 -0.126 0.000 0.993 574 G CA 2.119 47.148 45.100 -0.118 0.000 0.701 574 G HN 0.691 nan 8.290 nan 0.000 0.524 575 T N -4.717 109.725 114.554 -0.186 0.000 3.321 575 T HA 0.247 4.594 4.350 -0.006 0.000 0.251 575 T C 0.828 175.448 174.700 -0.133 0.000 0.999 575 T CA 0.378 62.374 62.100 -0.174 0.000 1.186 575 T CB 0.412 69.096 68.868 -0.306 0.000 1.163 575 T HN 0.346 nan 8.240 nan 0.000 0.399 576 H N 2.358 121.357 119.070 -0.117 0.000 2.928 576 H HA 0.314 4.866 4.556 -0.006 0.000 0.338 576 H C -0.571 174.584 175.328 -0.288 0.000 1.047 576 H CA 0.554 56.498 56.048 -0.173 0.000 1.435 576 H CB 0.096 29.652 29.762 -0.342 0.000 1.428 576 H HN 0.481 nan 8.280 nan 0.000 0.590 577 H N 1.112 119.944 119.070 -0.396 0.000 2.511 577 H HA 0.332 4.886 4.556 -0.004 0.000 0.328 577 H C -0.071 174.956 175.328 -0.501 0.000 1.044 577 H CA -0.644 54.998 56.048 -0.676 0.000 1.212 577 H CB 0.996 29.827 29.762 -1.552 0.000 1.428 577 H HN 0.432 nan 8.280 nan 0.000 0.483 578 V N 1.169 120.848 119.914 -0.391 0.000 2.919 578 V HA 0.537 4.653 4.120 -0.006 0.000 0.316 578 V C -0.005 175.924 176.094 -0.276 0.000 1.077 578 V CA -1.083 61.023 62.300 -0.323 0.000 0.977 578 V CB 2.322 33.887 31.823 -0.430 0.000 1.039 578 V HN 0.716 nan 8.190 nan 0.000 0.441 579 N N 1.554 120.133 118.700 -0.202 0.000 2.424 579 N HA 0.338 5.074 4.740 -0.006 0.000 0.271 579 N C 0.240 175.726 175.510 -0.040 0.000 0.985 579 N CA -0.039 52.875 53.050 -0.227 0.000 0.921 579 N CB 2.018 40.145 38.487 -0.599 0.000 1.149 579 N HN 0.943 nan 8.380 nan 0.000 0.492 580 V N 0.936 120.857 119.914 0.011 0.000 3.596 580 V HA 0.278 4.394 4.120 -0.006 0.000 0.289 580 V C 0.638 176.864 176.094 0.219 0.000 1.336 580 V CA -0.454 61.948 62.300 0.170 0.000 1.137 580 V CB -0.728 31.256 31.823 0.268 0.000 0.966 580 V HN 0.493 nan 8.190 nan 0.000 0.428 581 N N 2.888 121.685 118.700 0.162 0.000 2.430 581 N HA 0.270 5.006 4.740 -0.006 0.000 0.265 581 N C -1.101 174.566 175.510 0.262 0.000 1.100 581 N CA -1.857 51.302 53.050 0.181 0.000 0.961 581 N CB 1.863 40.446 38.487 0.160 0.000 1.075 581 N HN 0.192 nan 8.380 nan 0.000 0.478 582 P HA -0.131 nan 4.420 nan 0.000 0.222 582 P C 0.768 178.193 177.300 0.209 0.000 1.147 582 P CA 0.969 64.187 63.100 0.197 0.000 0.790 582 P CB 0.318 32.093 31.700 0.124 0.000 0.780 583 N N -1.008 117.831 118.700 0.232 0.000 2.459 583 N HA -0.115 4.622 4.740 -0.006 0.000 0.181 583 N C 1.479 177.232 175.510 0.406 0.000 1.046 583 N CA 0.065 53.267 53.050 0.254 0.000 0.904 583 N CB -0.298 38.345 38.487 0.260 0.000 0.964 583 N HN -0.070 nan 8.380 nan 0.000 0.444 584 F N 2.328 122.451 119.950 0.288 0.000 2.269 584 F HA -0.109 4.414 4.527 -0.007 0.000 0.301 584 F C 2.516 178.547 175.800 0.384 0.000 1.082 584 F CA 1.230 59.480 58.000 0.415 0.000 1.360 584 F CB -0.613 38.604 39.000 0.361 0.000 1.041 584 F HN 0.043 nan 8.300 nan 0.000 0.512 585 S N -0.357 115.393 115.700 0.083 0.000 2.442 585 S HA -0.195 4.272 4.470 -0.006 0.000 0.236 585 S C 1.690 175.948 174.600 -0.570 0.000 1.007 585 S CA 1.179 59.080 58.200 -0.498 0.000 0.965 585 S CB -0.736 62.325 63.200 -0.232 0.000 0.773 585 S HN 0.448 nan 8.310 nan 0.000 0.504 586 N N 0.584 119.109 118.700 -0.291 0.000 2.512 586 N HA 0.043 4.779 4.740 -0.006 0.000 0.183 586 N C 0.223 175.358 175.510 -0.625 0.000 1.073 586 N CA 0.794 53.586 53.050 -0.430 0.000 0.911 586 N CB -0.274 37.954 38.487 -0.431 0.000 0.964 586 N HN 0.631 nan 8.380 nan 0.000 0.447 587 Y N -0.838 119.341 120.300 -0.202 0.000 2.467 587 Y HA 0.138 4.685 4.550 -0.006 0.000 0.250 587 Y C -0.041 175.771 175.900 -0.147 0.000 1.155 587 Y CA -0.640 57.422 58.100 -0.064 0.000 1.249 587 Y CB 0.035 38.599 38.460 0.173 0.000 1.146 587 Y HN -0.002 nan 8.280 nan 0.000 0.524 588 Y N -2.287 117.864 120.300 -0.248 0.000 2.609 588 Y HA 0.625 5.172 4.550 -0.006 0.000 0.342 588 Y C -1.233 174.504 175.900 -0.272 0.000 1.058 588 Y CA -2.357 55.505 58.100 -0.397 0.000 1.055 588 Y CB 0.801 38.998 38.460 -0.438 0.000 1.292 588 Y HN -0.193 nan 8.280 nan 0.000 0.476 589 N N 0.045 118.706 118.700 -0.064 0.000 2.404 589 N HA 0.735 5.471 4.740 -0.006 0.000 0.297 589 N C -1.841 173.720 175.510 0.085 0.000 1.163 589 N CA -1.044 51.972 53.050 -0.056 0.000 0.864 589 N CB 2.451 40.881 38.487 -0.095 0.000 1.247 589 N HN 0.442 nan 8.380 nan 0.000 0.510 590 V N 1.229 121.179 119.914 0.061 0.000 2.540 590 V HA 0.320 4.437 4.120 -0.006 0.000 0.302 590 V C 0.027 176.139 176.094 0.031 0.000 1.035 590 V CA -0.861 61.491 62.300 0.086 0.000 0.873 590 V CB 1.444 33.338 31.823 0.119 0.000 0.992 590 V HN 0.860 nan 8.190 nan 0.000 0.428 591 S N 4.673 120.388 115.700 0.024 0.000 2.572 591 S HA 0.189 4.655 4.470 -0.006 0.000 0.279 591 S C 1.144 175.756 174.600 0.019 0.000 1.341 591 S CA -0.075 58.133 58.200 0.013 0.000 1.043 591 S CB 0.895 64.103 63.200 0.013 0.000 0.887 591 S HN 0.771 nan 8.310 nan 0.000 0.516 592 R N 1.265 121.771 120.500 0.011 0.000 2.083 592 R HA -0.102 4.235 4.340 -0.006 0.000 0.237 592 R C -0.248 176.063 176.300 0.018 0.000 1.137 592 R CA 1.716 57.823 56.100 0.012 0.000 0.951 592 R CB -0.248 30.056 30.300 0.006 0.000 0.851 592 R HN 0.776 nan 8.270 nan 0.000 0.434 593 D N 1.064 121.475 120.400 0.019 0.000 2.229 593 D HA 0.249 4.885 4.640 -0.006 0.000 0.249 593 D C -2.242 174.077 176.300 0.031 0.000 1.027 593 D CA -1.555 52.458 54.000 0.022 0.000 0.923 593 D CB 1.437 42.248 40.800 0.018 0.000 1.174 593 D HN 0.210 nan 8.370 nan 0.000 0.443 594 P HA 0.115 nan 4.420 nan 0.000 0.279 594 P C -0.168 177.164 177.300 0.052 0.000 1.252 594 P CA -0.482 62.648 63.100 0.050 0.000 0.811 594 P CB 1.016 32.748 31.700 0.053 0.000 1.035 595 V N 1.919 121.875 119.914 0.070 0.000 2.655 595 V HA 0.012 4.128 4.120 -0.006 0.000 0.300 595 V C 0.645 176.781 176.094 0.070 0.000 1.044 595 V CA -0.011 62.334 62.300 0.075 0.000 1.095 595 V CB 0.975 32.860 31.823 0.103 0.000 0.952 595 V HN 0.234 nan 8.190 nan 0.000 0.485 596 V N 6.820 126.766 119.914 0.053 0.000 2.383 596 V HA 0.456 4.572 4.120 -0.006 0.000 0.275 596 V C -0.039 176.078 176.094 0.038 0.000 1.036 596 V CA -0.226 62.093 62.300 0.032 0.000 0.889 596 V CB 1.076 32.910 31.823 0.018 0.000 0.985 596 V HN 0.614 nan 8.190 nan 0.000 0.459 597 I N 4.551 125.130 120.570 0.015 0.000 2.447 597 I HA 0.395 4.562 4.170 -0.006 0.000 0.287 597 I C 0.116 176.182 176.117 -0.085 0.000 1.023 597 I CA -0.538 60.768 61.300 0.009 0.000 1.083 597 I CB 1.936 39.978 38.000 0.071 0.000 1.245 597 I HN 0.520 nan 8.210 nan 0.000 0.434 598 N N 7.352 126.014 118.700 -0.063 0.000 3.111 598 N HA 0.189 4.925 4.740 -0.006 0.000 0.302 598 N C -0.587 174.831 175.510 -0.155 0.000 1.317 598 N CA 0.134 53.128 53.050 -0.093 0.000 1.151 598 N CB 0.141 38.601 38.487 -0.045 0.000 1.456 598 N HN 0.570 nan 8.380 nan 0.000 0.547 599 K N -0.388 119.830 120.400 -0.304 0.000 2.578 599 K HA 0.325 4.641 4.320 -0.006 0.000 0.269 599 K C -1.365 174.748 176.600 -0.813 0.000 0.941 599 K CA -0.627 55.378 56.287 -0.470 0.000 0.847 599 K CB 2.304 34.538 32.500 -0.443 0.000 1.397 599 K HN -0.194 nan 8.250 nan 0.000 0.422 600 V N 3.009 122.509 119.914 -0.691 0.000 2.398 600 V HA 0.504 4.620 4.120 -0.006 0.000 0.286 600 V C -0.750 174.922 176.094 -0.703 0.000 1.026 600 V CA -0.640 61.267 62.300 -0.655 0.000 0.868 600 V CB 0.568 32.198 31.823 -0.323 0.000 0.982 600 V HN 0.525 nan 8.190 nan 0.000 0.443 601 F N 2.639 122.386 119.950 -0.339 0.000 2.458 601 F HA 0.455 4.979 4.527 -0.006 0.000 0.330 601 F C 1.348 177.014 175.800 -0.224 0.000 1.082 601 F CA -0.702 57.087 58.000 -0.351 0.000 0.995 601 F CB 1.680 40.201 39.000 -0.799 0.000 1.170 601 F HN 0.439 nan 8.300 nan 0.000 0.478 602 K N 0.941 121.398 120.400 0.095 0.000 1.991 602 K HA -0.180 4.136 4.320 -0.006 0.000 0.212 602 K C 0.613 177.238 176.600 0.041 0.000 1.049 602 K CA 2.147 58.468 56.287 0.058 0.000 0.932 602 K CB -0.040 32.512 32.500 0.087 0.000 0.717 602 K HN 0.672 nan 8.250 nan 0.000 0.441 603 D N -0.928 119.525 120.400 0.089 0.000 2.369 603 D HA 0.031 4.667 4.640 -0.006 0.000 0.211 603 D C 0.074 176.396 176.300 0.036 0.000 1.077 603 D CA 0.193 54.179 54.000 -0.023 0.000 0.842 603 D CB 0.289 40.987 40.800 -0.170 0.000 0.947 603 D HN 0.357 nan 8.370 nan 0.000 0.509 604 W N 1.450 122.754 121.300 0.007 0.000 3.074 604 W HA 0.461 5.117 4.660 -0.006 0.000 0.332 604 W C -1.720 174.894 176.519 0.159 0.000 1.253 604 W CA -1.028 56.347 57.345 0.049 0.000 1.180 604 W CB 0.787 30.299 29.460 0.087 0.000 1.445 604 W HN -0.328 nan 8.180 nan 0.000 0.573 605 K N 1.479 122.089 120.400 0.351 0.000 2.498 605 K HA 0.571 4.888 4.320 -0.006 0.000 0.254 605 K C -2.943 173.900 176.600 0.404 0.000 0.933 605 K CA -1.759 54.618 56.287 0.151 0.000 0.806 605 K CB 2.919 35.450 32.500 0.051 0.000 1.301 605 K HN 0.054 nan 8.250 nan 0.000 0.432 606 P HA 0.089 nan 4.420 nan 0.000 0.271 606 P C -0.441 176.978 177.300 0.198 0.000 1.218 606 P CA 0.101 63.417 63.100 0.361 0.000 0.780 606 P CB 1.413 33.296 31.700 0.305 0.000 0.901 607 G N 1.294 110.191 108.800 0.162 0.000 3.122 607 G HA2 0.612 4.568 3.960 -0.006 0.000 0.180 607 G HA3 0.612 4.568 3.960 -0.006 0.000 0.180 607 G C -0.052 174.900 174.900 0.088 0.000 1.279 607 G CA -0.591 44.574 45.100 0.107 0.000 0.987 607 G HN 0.596 nan 8.290 nan 0.000 0.589 608 G N -1.536 107.306 108.800 0.070 0.000 2.580 608 G HA2 0.438 4.395 3.960 -0.006 0.000 0.278 608 G HA3 0.438 4.395 3.960 -0.006 0.000 0.278 608 G C -0.280 174.648 174.900 0.048 0.000 1.212 608 G CA -0.272 44.862 45.100 0.057 0.000 0.939 608 G HN 0.563 nan 8.290 nan 0.000 0.513 609 V N 0.872 120.809 119.914 0.037 0.000 2.637 609 V HA 0.223 4.339 4.120 -0.006 0.000 0.296 609 V C 0.721 176.820 176.094 0.008 0.000 1.046 609 V CA 0.011 62.326 62.300 0.025 0.000 1.066 609 V CB 0.717 32.552 31.823 0.020 0.000 0.968 609 V HN 0.576 nan 8.190 nan 0.000 0.483 610 I N 2.706 123.267 120.570 -0.016 0.000 2.412 610 I HA 0.888 5.054 4.170 -0.006 0.000 0.296 610 I C -0.041 175.997 176.117 -0.132 0.000 0.987 610 I CA -0.167 61.093 61.300 -0.067 0.000 1.180 610 I CB 1.998 39.853 38.000 -0.242 0.000 1.340 610 I HN 0.632 nan 8.210 nan 0.000 0.455 611 S N 4.375 119.917 115.700 -0.263 0.000 2.564 611 S HA 0.387 4.854 4.470 -0.006 0.000 0.274 611 S C -0.405 173.672 174.600 -0.872 0.000 1.124 611 S CA -0.869 57.017 58.200 -0.523 0.000 0.869 611 S CB 1.244 64.280 63.200 -0.273 0.000 1.105 611 S HN 1.004 nan 8.310 nan 0.000 0.472 612 C N 2.566 121.102 119.300 -1.272 0.000 2.596 612 C HA 0.242 4.699 4.460 -0.006 0.000 0.414 612 C C 2.074 176.806 174.990 -0.429 0.000 1.396 612 C CA 0.042 58.438 59.018 -1.036 0.000 1.698 612 C CB -0.674 26.826 27.740 -0.400 0.000 2.572 612 C HN 1.141 nan 8.230 nan 0.000 0.604 613 R N 3.663 123.990 120.500 -0.288 0.000 2.148 613 R HA -0.086 4.250 4.340 -0.006 0.000 0.223 613 R C 2.199 178.443 176.300 -0.094 0.000 1.088 613 R CA 1.847 57.845 56.100 -0.169 0.000 0.985 613 R CB -0.354 29.851 30.300 -0.159 0.000 0.880 613 R HN 0.940 nan 8.270 nan 0.000 0.451 614 N N -0.361 118.317 118.700 -0.036 0.000 2.220 614 N HA -0.122 4.614 4.740 -0.006 0.000 0.182 614 N C 1.517 177.025 175.510 -0.004 0.000 1.023 614 N CA 1.475 54.529 53.050 0.006 0.000 0.856 614 N CB 0.174 38.705 38.487 0.073 0.000 0.997 614 N HN 0.437 nan 8.380 nan 0.000 0.429 615 C N -2.238 117.057 119.300 -0.008 0.000 3.559 615 C HA 0.623 5.080 4.460 -0.006 0.000 0.314 615 C C 1.445 176.414 174.990 -0.036 0.000 1.419 615 C CA 0.373 59.388 59.018 -0.004 0.000 1.775 615 C CB -0.037 27.726 27.740 0.038 0.000 2.430 615 C HN 0.489 nan 8.230 nan 0.000 0.686 616 G N 1.160 109.903 108.800 -0.095 0.000 2.176 616 G HA2 -0.250 3.706 3.960 -0.006 0.000 0.253 616 G HA3 -0.250 3.706 3.960 -0.006 0.000 0.253 616 G C -0.186 174.645 174.900 -0.115 0.000 0.979 616 G CA 0.598 45.631 45.100 -0.112 0.000 0.641 616 G HN 0.817 nan 8.290 nan 0.000 0.530 617 E N 0.791 120.939 120.200 -0.087 0.000 2.465 617 E HA 0.375 4.721 4.350 -0.006 0.000 0.260 617 E C 0.784 177.325 176.600 -0.098 0.000 0.980 617 E CA -0.050 56.346 56.400 -0.007 0.000 0.927 617 E CB 0.708 30.505 29.700 0.162 0.000 0.934 617 E HN 0.380 nan 8.360 nan 0.000 0.459 618 V N 6.788 126.710 119.914 0.014 0.000 2.555 618 V HA -0.025 4.091 4.120 -0.006 0.000 0.286 618 V C 0.344 176.583 176.094 0.242 0.000 1.044 618 V CA 0.023 62.342 62.300 0.032 0.000 1.026 618 V CB 0.556 32.409 31.823 0.050 0.000 0.981 618 V HN 0.829 nan 8.190 nan 0.000 0.480 619 W N 3.332 124.648 121.300 0.028 0.000 2.993 619 W HA 0.533 5.189 4.660 -0.006 0.000 0.290 619 W C 1.022 177.563 176.519 0.038 0.000 1.203 619 W CA 0.394 57.765 57.345 0.042 0.000 1.582 619 W CB -0.090 29.403 29.460 0.055 0.000 1.033 619 W HN 0.848 nan 8.180 nan 0.000 0.594 620 G N 0.263 109.197 108.800 0.223 0.000 2.470 620 G HA2 0.287 4.243 3.960 -0.006 0.000 0.145 620 G HA3 0.287 4.243 3.960 -0.006 0.000 0.145 620 G C -1.543 173.399 174.900 0.069 0.000 1.223 620 G CA -0.242 44.938 45.100 0.134 0.000 1.058 620 G HN 0.207 nan 8.290 nan 0.000 0.469 621 L N -2.514 118.723 121.223 0.023 0.000 2.491 621 L HA 0.897 5.234 4.340 -0.006 0.000 0.254 621 L C -0.607 176.234 176.870 -0.048 0.000 1.048 621 L CA -1.002 53.840 54.840 0.004 0.000 0.855 621 L CB 2.062 44.146 42.059 0.042 0.000 1.466 621 L HN 0.739 nan 8.230 nan 0.000 0.409 622 Q N 1.762 121.552 119.800 -0.016 0.000 2.267 622 Q HA 0.465 4.801 4.340 -0.006 0.000 0.255 622 Q C -0.964 175.024 176.000 -0.019 0.000 0.923 622 Q CA -0.476 55.314 55.803 -0.022 0.000 0.925 622 Q CB 1.465 30.228 28.738 0.040 0.000 1.195 622 Q HN 0.740 nan 8.270 nan 0.000 0.417 623 M N 5.633 125.166 119.600 -0.112 0.000 2.227 623 M HA 0.420 4.897 4.480 -0.006 0.000 0.335 623 M C -1.546 174.755 176.300 0.001 0.000 1.053 623 M CA -0.543 54.672 55.300 -0.142 0.000 0.973 623 M CB 0.881 33.151 32.600 -0.551 0.000 1.623 623 M HN 0.633 nan 8.290 nan 0.000 0.434 624 I N 5.826 126.504 120.570 0.179 0.000 2.310 624 I HA 0.173 4.339 4.170 -0.006 0.000 0.287 624 I C -1.363 174.888 176.117 0.223 0.000 1.073 624 I CA -0.579 60.814 61.300 0.156 0.000 1.216 624 I CB 0.347 38.439 38.000 0.154 0.000 1.415 624 I HN 0.640 nan 8.210 nan 0.000 0.480 625 Y N 6.867 127.158 120.300 -0.015 0.000 2.425 625 Y HA 0.202 4.748 4.550 -0.006 0.000 0.347 625 Y C 0.744 176.670 175.900 0.044 0.000 0.976 625 Y CA -0.768 57.326 58.100 -0.010 0.000 1.190 625 Y CB 0.384 38.677 38.460 -0.277 0.000 1.136 625 Y HN 0.443 nan 8.280 nan 0.000 0.517 626 K N 4.551 124.873 120.400 -0.130 0.000 3.177 626 K HA -0.312 4.004 4.320 -0.006 0.000 0.266 626 K C 0.550 177.268 176.600 0.197 0.000 0.937 626 K CA 1.022 57.342 56.287 0.056 0.000 0.702 626 K CB -1.593 31.044 32.500 0.229 0.000 1.365 626 K HN 0.952 nan 8.250 nan 0.000 0.466 627 S N -3.410 112.373 115.700 0.138 0.000 2.857 627 S HA -0.153 4.313 4.470 -0.006 0.000 0.268 627 S C 0.253 174.943 174.600 0.150 0.000 1.297 627 S CA 1.125 59.412 58.200 0.145 0.000 1.280 627 S CB -0.634 62.660 63.200 0.156 0.000 1.562 627 S HN 0.298 nan 8.310 nan 0.000 0.661 628 V N 2.606 122.601 119.914 0.135 0.000 2.394 628 V HA 0.322 4.438 4.120 -0.006 0.000 0.282 628 V C 0.444 176.560 176.094 0.036 0.000 1.031 628 V CA -0.475 61.880 62.300 0.092 0.000 0.881 628 V CB 1.625 33.454 31.823 0.010 0.000 0.982 628 V HN 0.204 nan 8.190 nan 0.000 0.451 629 K N 5.318 125.754 120.400 0.060 0.000 2.322 629 K HA 0.620 4.936 4.320 -0.006 0.000 0.283 629 K C -1.024 175.570 176.600 -0.010 0.000 1.042 629 K CA -0.049 56.263 56.287 0.042 0.000 0.958 629 K CB 0.649 33.202 32.500 0.088 0.000 0.984 629 K HN 0.490 nan 8.250 nan 0.000 0.473 630 L N 5.336 126.505 121.223 -0.089 0.000 2.436 630 L HA 0.408 4.745 4.340 -0.006 0.000 0.268 630 L C -2.394 174.395 176.870 -0.136 0.000 0.974 630 L CA -2.275 52.466 54.840 -0.166 0.000 0.826 630 L CB 2.346 44.146 42.059 -0.432 0.000 1.291 630 L HN 0.487 nan 8.230 nan 0.000 0.406 631 P HA 0.145 nan 4.420 nan 0.000 0.287 631 P C -0.680 176.556 177.300 -0.106 0.000 1.307 631 P CA -0.235 62.805 63.100 -0.099 0.000 0.777 631 P CB 1.526 33.168 31.700 -0.097 0.000 0.883 632 V N 6.013 125.841 119.914 -0.144 0.000 2.406 632 V HA 0.217 4.333 4.120 -0.006 0.000 0.272 632 V C 0.717 176.815 176.094 0.007 0.000 1.043 632 V CA -0.399 61.814 62.300 -0.144 0.000 0.915 632 V CB 0.799 32.468 31.823 -0.257 0.000 0.988 632 V HN 0.393 nan 8.190 nan 0.000 0.466 633 L N 4.921 126.193 121.223 0.081 0.000 2.309 633 L HA 0.543 4.879 4.340 -0.006 0.000 0.282 633 L C 0.252 177.362 176.870 0.399 0.000 1.036 633 L CA -0.571 54.408 54.840 0.231 0.000 0.806 633 L CB 1.406 43.613 42.059 0.246 0.000 1.220 633 L HN 0.536 nan 8.230 nan 0.000 0.429 634 K N 1.535 122.096 120.400 0.270 0.000 2.276 634 K HA 0.118 4.434 4.320 -0.006 0.000 0.283 634 K C 0.789 177.386 176.600 -0.005 0.000 1.044 634 K CA -0.291 56.101 56.287 0.175 0.000 0.944 634 K CB 1.680 34.238 32.500 0.098 0.000 1.012 634 K HN 0.458 nan 8.250 nan 0.000 0.472 635 V N 5.790 125.447 119.914 -0.428 0.000 2.407 635 V HA -0.206 3.911 4.120 -0.006 0.000 0.248 635 V C 1.917 177.645 176.094 -0.610 0.000 1.055 635 V CA 1.722 63.315 62.300 -1.178 0.000 1.049 635 V CB -0.383 30.404 31.823 -1.727 0.000 0.662 635 V HN 0.815 nan 8.190 nan 0.000 0.455 636 R N 0.547 120.841 120.500 -0.343 0.000 2.237 636 R HA -0.060 4.277 4.340 -0.006 0.000 0.219 636 R C 2.339 178.552 176.300 -0.145 0.000 1.080 636 R CA 1.404 57.377 56.100 -0.213 0.000 0.995 636 R CB -0.637 29.588 30.300 -0.126 0.000 0.875 636 R HN 0.771 nan 8.270 nan 0.000 0.462 637 S N -0.323 115.300 115.700 -0.127 0.000 2.496 637 S HA 0.094 4.560 4.470 -0.006 0.000 0.224 637 S C 1.045 175.507 174.600 -0.231 0.000 0.996 637 S CA 0.205 58.355 58.200 -0.085 0.000 0.927 637 S CB 0.249 63.459 63.200 0.017 0.000 0.774 637 S HN 0.005 nan 8.310 nan 0.000 0.524 638 M N 2.730 122.179 119.600 -0.253 0.000 2.103 638 M HA 0.448 4.925 4.480 -0.006 0.000 0.350 638 M C -0.904 175.288 176.300 -0.181 0.000 1.100 638 M CA -0.849 54.302 55.300 -0.247 0.000 1.042 638 M CB 0.826 33.338 32.600 -0.147 0.000 1.368 638 M HN 0.248 nan 8.290 nan 0.000 0.404 639 L N 5.200 126.340 121.223 -0.139 0.000 2.410 639 L HA 0.296 4.632 4.340 -0.006 0.000 0.273 639 L C -0.830 175.990 176.870 -0.083 0.000 1.152 639 L CA 0.329 55.112 54.840 -0.096 0.000 0.855 639 L CB 0.328 42.347 42.059 -0.066 0.000 1.129 639 L HN 0.556 nan 8.230 nan 0.000 0.463 640 L N 4.578 125.767 121.223 -0.057 0.000 2.265 640 L HA 0.395 4.732 4.340 -0.006 0.000 0.288 640 L C -0.059 176.770 176.870 -0.067 0.000 1.058 640 L CA -0.569 54.249 54.840 -0.037 0.000 0.809 640 L CB 1.054 43.142 42.059 0.047 0.000 1.179 640 L HN 0.580 nan 8.230 nan 0.000 0.429 641 E N 3.217 123.356 120.200 -0.101 0.000 2.081 641 E HA 0.332 4.678 4.350 -0.006 0.000 0.281 641 E C -0.361 176.133 176.600 -0.178 0.000 0.986 641 E CA -0.377 55.952 56.400 -0.119 0.000 0.796 641 E CB 0.997 30.633 29.700 -0.107 0.000 1.085 641 E HN 0.636 nan 8.360 nan 0.000 0.398 642 T N 1.075 115.484 114.554 -0.241 0.000 2.888 642 T HA 0.515 4.861 4.350 -0.006 0.000 0.288 642 T C -1.937 172.503 174.700 -0.434 0.000 1.063 642 T CA -2.001 59.823 62.100 -0.461 0.000 1.010 642 T CB 1.373 69.771 68.868 -0.784 0.000 1.214 642 T HN 0.112 nan 8.240 nan 0.000 0.533 643 P HA 0.044 nan 4.420 nan 0.000 0.225 643 P C 1.024 178.201 177.300 -0.205 0.000 1.148 643 P CA 0.722 63.626 63.100 -0.327 0.000 0.779 643 P CB 0.125 31.660 31.700 -0.275 0.000 0.780 644 Q N -0.739 118.922 119.800 -0.232 0.000 2.220 644 Q HA 0.348 4.684 4.340 -0.006 0.000 0.205 644 Q C 0.991 176.966 176.000 -0.042 0.000 0.865 644 Q CA 0.234 56.014 55.803 -0.037 0.000 0.960 644 Q CB 0.461 29.288 28.738 0.148 0.000 1.097 644 Q HN 0.149 nan 8.270 nan 0.000 0.493 645 G N 1.024 109.767 108.800 -0.096 0.000 2.434 645 G HA2 -0.157 3.799 3.960 -0.006 0.000 0.671 645 G HA3 -0.157 3.799 3.960 -0.006 0.000 0.671 645 G C -1.109 173.749 174.900 -0.071 0.000 1.280 645 G CA -1.119 43.943 45.100 -0.065 0.000 0.975 645 G HN 0.183 nan 8.290 nan 0.000 0.510 646 R N -0.660 119.811 120.500 -0.048 0.000 2.390 646 R HA 0.618 4.954 4.340 -0.006 0.000 0.291 646 R C -0.043 176.242 176.300 -0.024 0.000 1.070 646 R CA -0.141 55.932 56.100 -0.044 0.000 1.014 646 R CB 0.764 31.040 30.300 -0.039 0.000 1.007 646 R HN 0.434 nan 8.270 nan 0.000 0.466 647 I N 2.264 122.823 120.570 -0.018 0.000 2.498 647 I HA 0.128 4.294 4.170 -0.006 0.000 0.290 647 I C -0.552 175.549 176.117 -0.027 0.000 1.032 647 I CA -0.954 60.346 61.300 0.000 0.000 1.073 647 I CB 2.221 40.254 38.000 0.053 0.000 1.251 647 I HN 0.415 nan 8.210 nan 0.000 0.426 648 Q N 5.732 125.507 119.800 -0.042 0.000 2.368 648 Q HA 0.650 4.986 4.340 -0.006 0.000 0.256 648 Q C -0.898 175.041 176.000 -0.101 0.000 0.980 648 Q CA -0.345 55.410 55.803 -0.080 0.000 0.887 648 Q CB 1.569 30.266 28.738 -0.069 0.000 1.221 648 Q HN 0.724 nan 8.270 nan 0.000 0.458 649 A N 4.258 126.982 122.820 -0.160 0.000 2.302 649 A HA 0.394 4.710 4.320 -0.006 0.000 0.285 649 A C 0.073 177.513 177.584 -0.240 0.000 1.105 649 A CA -0.493 51.430 52.037 -0.190 0.000 0.816 649 A CB 0.713 19.568 19.000 -0.242 0.000 1.067 649 A HN 0.936 nan 8.150 nan 0.000 0.489 650 K N 0.075 120.358 120.400 -0.194 0.000 2.352 650 K HA 0.109 4.425 4.320 -0.006 0.000 0.194 650 K C -0.394 176.078 176.600 -0.213 0.000 1.038 650 K CA 0.799 56.978 56.287 -0.181 0.000 1.023 650 K CB 0.263 32.695 32.500 -0.113 0.000 0.840 650 K HN 0.594 nan 8.250 nan 0.000 0.519 651 K N -0.655 119.602 120.400 -0.239 0.000 2.513 651 K HA 0.130 4.446 4.320 -0.006 0.000 0.251 651 K C -0.648 175.805 176.600 -0.244 0.000 0.939 651 K CA -0.526 55.633 56.287 -0.213 0.000 0.793 651 K CB 1.373 33.808 32.500 -0.109 0.000 1.241 651 K HN -0.019 nan 8.250 nan 0.000 0.431 652 W N 1.183 122.325 121.300 -0.264 0.000 2.342 652 W HA -0.227 4.433 4.660 0.000 0.000 0.297 652 W C 2.179 178.490 176.519 -0.346 0.000 1.213 652 W CA 1.545 58.606 57.345 -0.475 0.000 1.251 652 W CB 0.206 29.131 29.460 -0.892 0.000 1.136 652 W HN 0.652 nan 8.180 nan 0.000 0.526 653 S N 0.132 115.852 115.700 0.035 0.000 2.507 653 S HA -0.066 4.400 4.470 -0.006 0.000 0.235 653 S C 1.280 175.860 174.600 -0.034 0.000 0.988 653 S CA 0.657 58.868 58.200 0.018 0.000 0.944 653 S CB -0.282 62.926 63.200 0.015 0.000 0.762 653 S HN 0.357 nan 8.310 nan 0.000 0.526 654 R N 1.163 121.623 120.500 -0.067 0.000 2.577 654 R HA 0.291 4.627 4.340 -0.006 0.000 0.344 654 R C 0.067 176.306 176.300 -0.101 0.000 1.037 654 R CA -0.052 56.001 56.100 -0.079 0.000 1.102 654 R CB 0.837 31.094 30.300 -0.071 0.000 1.313 654 R HN 0.465 nan 8.270 nan 0.000 0.561 655 V N -0.022 119.805 119.914 -0.147 0.000 2.963 655 V HA 0.172 4.288 4.120 -0.006 0.000 0.306 655 V C -1.587 174.421 176.094 -0.143 0.000 1.077 655 V CA -1.344 60.853 62.300 -0.171 0.000 1.124 655 V CB 0.379 32.000 31.823 -0.336 0.000 0.987 655 V HN 0.083 nan 8.190 nan 0.000 0.487 656 P HA 0.234 nan 4.420 nan 0.000 0.254 656 P C -0.686 176.792 177.300 0.295 0.000 1.631 656 P CA 0.223 63.398 63.100 0.125 0.000 0.861 656 P CB -0.936 30.869 31.700 0.175 0.000 1.663 657 F N -3.852 116.153 119.950 0.091 0.000 2.719 657 F HA 0.567 5.090 4.527 -0.007 0.000 0.309 657 F C -0.785 175.058 175.800 0.071 0.000 1.138 657 F CA -1.423 56.630 58.000 0.089 0.000 0.943 657 F CB 0.284 39.366 39.000 0.136 0.000 1.304 657 F HN -0.427 nan 8.300 nan 0.000 0.445 658 S N 1.043 116.852 115.700 0.182 0.000 2.586 658 S HA 0.752 5.218 4.470 -0.006 0.000 0.274 658 S C -0.694 173.988 174.600 0.135 0.000 1.281 658 S CA -0.630 57.611 58.200 0.068 0.000 1.035 658 S CB 1.618 64.851 63.200 0.056 0.000 0.962 658 S HN 0.556 nan 8.310 nan 0.000 0.512 659 V N 4.541 124.474 119.914 0.032 0.000 2.588 659 V HA 0.456 4.572 4.120 -0.006 0.000 0.304 659 V C -2.151 173.914 176.094 -0.048 0.000 1.042 659 V CA -1.759 60.555 62.300 0.022 0.000 0.877 659 V CB 1.778 33.579 31.823 -0.037 0.000 0.996 659 V HN 0.713 nan 8.190 nan 0.000 0.425 660 P HA 0.315 nan 4.420 nan 0.000 0.276 660 P C -0.856 176.385 177.300 -0.099 0.000 1.244 660 P CA -0.448 62.615 63.100 -0.061 0.000 0.801 660 P CB 0.911 32.587 31.700 -0.041 0.000 1.006 661 D N 0.620 120.968 120.400 -0.085 0.000 2.341 661 D HA 0.098 4.734 4.640 -0.006 0.000 0.245 661 D C -0.035 176.233 176.300 -0.053 0.000 1.106 661 D CA 0.137 54.085 54.000 -0.085 0.000 0.905 661 D CB 0.524 41.287 40.800 -0.062 0.000 1.202 661 D HN 0.242 nan 8.370 nan 0.000 0.426 662 F N 1.378 121.202 119.950 -0.211 0.000 2.529 662 F HA 0.070 4.594 4.527 -0.006 0.000 0.365 662 F C 0.227 175.950 175.800 -0.129 0.000 1.102 662 F CA -0.111 57.757 58.000 -0.221 0.000 1.271 662 F CB 0.559 39.337 39.000 -0.370 0.000 1.120 662 F HN 0.149 nan 8.300 nan 0.000 0.579 663 D N 5.632 125.520 120.400 -0.853 0.000 2.473 663 D HA 0.144 4.780 4.640 -0.006 0.000 0.253 663 D C 0.530 176.403 176.300 -0.712 0.000 1.233 663 D CA -0.456 53.218 54.000 -0.544 0.000 0.908 663 D CB 0.440 41.090 40.800 -0.249 0.000 1.170 663 D HN 0.378 nan 8.370 nan 0.000 0.558 664 F N 3.570 123.140 119.950 -0.635 0.000 2.065 664 F HA -0.165 4.359 4.527 -0.006 0.000 0.298 664 F C 1.559 177.292 175.800 -0.112 0.000 1.112 664 F CA 1.191 59.022 58.000 -0.281 0.000 1.212 664 F CB -0.368 38.702 39.000 0.117 0.000 0.975 664 F HN 0.456 nan 8.300 nan 0.000 0.476 665 L N 0.372 121.686 121.223 0.152 0.000 2.013 665 L HA -0.258 4.078 4.340 -0.006 0.000 0.212 665 L C 2.515 179.412 176.870 0.044 0.000 1.073 665 L CA 2.060 56.931 54.840 0.050 0.000 0.753 665 L CB -1.435 40.619 42.059 -0.009 0.000 0.890 665 L HN 0.286 nan 8.230 nan 0.000 0.432 666 Q N -1.342 118.447 119.800 -0.018 0.000 2.050 666 Q HA -0.270 4.066 4.340 -0.006 0.000 0.202 666 Q C 2.326 178.329 176.000 0.005 0.000 0.980 666 Q CA 2.046 57.828 55.803 -0.036 0.000 0.840 666 Q CB -0.374 28.307 28.738 -0.094 0.000 0.898 666 Q HN 0.656 nan 8.270 nan 0.000 0.424 667 H N -1.145 117.862 119.070 -0.106 0.000 2.352 667 H HA -0.128 4.424 4.556 -0.006 0.000 0.299 667 H C 1.823 177.210 175.328 0.098 0.000 1.097 667 H CA 2.092 58.135 56.048 -0.009 0.000 1.311 667 H CB -0.431 29.322 29.762 -0.015 0.000 1.377 667 H HN 0.430 nan 8.280 nan 0.000 0.504 668 C N 0.234 119.645 119.300 0.184 0.000 2.425 668 C HA 0.003 4.459 4.460 -0.006 0.000 0.277 668 C C 3.072 178.075 174.990 0.022 0.000 1.280 668 C CA 0.799 59.891 59.018 0.124 0.000 1.744 668 C CB -1.315 26.525 27.740 0.167 0.000 1.989 668 C HN 0.782 nan 8.230 nan 0.000 0.491 669 A N 1.203 124.029 122.820 0.010 0.000 1.858 669 A HA -0.192 4.124 4.320 -0.006 0.000 0.216 669 A C 1.942 179.508 177.584 -0.030 0.000 1.190 669 A CA 1.592 53.623 52.037 -0.009 0.000 0.617 669 A CB -0.635 18.359 19.000 -0.010 0.000 0.827 669 A HN 0.717 nan 8.150 nan 0.000 0.443 670 E N -0.007 120.161 120.200 -0.053 0.000 2.472 670 E HA -0.072 4.274 4.350 -0.006 0.000 0.200 670 E C 0.341 176.888 176.600 -0.089 0.000 1.046 670 E CA 0.735 57.097 56.400 -0.064 0.000 0.871 670 E CB -0.089 29.573 29.700 -0.063 0.000 0.806 670 E HN 0.582 nan 8.360 nan 0.000 0.533 671 N N -0.133 118.499 118.700 -0.114 0.000 2.160 671 N HA 0.175 4.912 4.740 -0.006 0.000 0.226 671 N C -0.159 175.330 175.510 -0.034 0.000 1.256 671 N CA 0.080 53.070 53.050 -0.100 0.000 0.890 671 N CB 1.399 39.757 38.487 -0.214 0.000 1.116 671 N HN 0.047 nan 8.380 nan 0.000 0.517 672 L N 0.000 121.214 121.223 -0.015 0.000 2.949 672 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 672 L CA 0.000 54.844 54.840 0.007 0.000 0.813 672 L CB 0.000 42.071 42.059 0.019 0.000 0.961 672 L HN 0.000 nan 8.230 nan 0.000 0.502