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 3dxc_1_C DATA FIRST_RESID 543 DATA SEQUENCE FQVYYLGNVP VAKPVGVDVI NGALESVLSS SSREQWTPSH VSVAPATLTI DATA SEQUENCE LHQQTEAVLG ECRVRFLSFL AVGRDVHTFA FIMAAGPASF CCHMFWCEPN DATA SEQUENCE AASLSEAVQA ACMLRYQKCL DAR 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 543 F HA 0.000 nan 4.527 nan 0.000 0.279 543 F C 0.000 175.825 175.800 0.042 0.000 0.967 543 F CA 0.000 58.028 58.000 0.046 0.000 1.383 543 F CB 0.000 39.007 39.000 0.012 0.000 1.145 544 Q N 4.497 123.961 119.800 -0.560 0.000 2.309 544 Q HA 0.749 5.087 4.340 -0.002 0.000 0.273 544 Q C -2.171 173.529 176.000 -0.500 0.000 1.040 544 Q CA -0.636 54.850 55.803 -0.528 0.000 0.834 544 Q CB 2.663 31.256 28.738 -0.242 0.000 1.345 544 Q HN 0.480 nan 8.270 nan 0.000 0.414 545 V N 4.250 123.858 119.914 -0.509 0.000 2.547 545 V HA 0.565 4.684 4.120 -0.002 0.000 0.299 545 V C -1.080 174.865 176.094 -0.250 0.000 1.040 545 V CA -0.527 61.653 62.300 -0.201 0.000 0.913 545 V CB 1.280 33.038 31.823 -0.108 0.000 0.992 545 V HN 0.739 nan 8.190 nan 0.000 0.449 546 Y N 2.710 123.179 120.300 0.282 0.000 2.350 546 Y HA 0.444 4.993 4.550 -0.002 0.000 0.338 546 Y C -0.406 175.659 175.900 0.275 0.000 0.961 546 Y CA -0.847 57.413 58.100 0.266 0.000 1.100 546 Y CB 1.349 39.986 38.460 0.296 0.000 1.179 546 Y HN 0.605 nan 8.280 nan 0.000 0.454 547 Y N 4.292 124.702 120.300 0.183 0.000 2.436 547 Y HA 0.179 4.728 4.550 -0.002 0.000 0.336 547 Y C 0.371 176.167 175.900 -0.174 0.000 1.049 547 Y CA -0.723 57.328 58.100 -0.083 0.000 1.294 547 Y CB 0.552 38.986 38.460 -0.043 0.000 1.179 547 Y HN 0.728 nan 8.280 nan 0.000 0.520 548 L N 5.247 126.106 121.223 -0.607 0.000 2.529 548 L HA 0.300 4.639 4.340 -0.002 0.000 0.223 548 L C 1.268 177.687 176.870 -0.752 0.000 1.113 548 L CA 0.556 55.020 54.840 -0.627 0.000 0.861 548 L CB -0.629 41.088 42.059 -0.569 0.000 1.012 548 L HN 0.955 nan 8.230 nan 0.000 0.461 549 G N 1.210 109.166 108.800 -1.407 0.000 2.447 549 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.220 549 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.220 549 G C -1.235 173.179 174.900 -0.811 0.000 1.261 549 G CA -0.281 44.116 45.100 -1.172 0.000 1.000 549 G HN 0.468 nan 8.290 nan 0.000 0.515 550 N N -1.708 116.686 118.700 -0.510 0.000 2.329 550 N HA 0.813 5.552 4.740 -0.002 0.000 0.282 550 N C -0.567 174.752 175.510 -0.318 0.000 1.198 550 N CA -0.193 52.566 53.050 -0.485 0.000 0.790 550 N CB 2.519 40.566 38.487 -0.733 0.000 1.579 550 N HN 1.916 nan 8.380 nan 0.000 0.475 551 V N -3.662 116.091 119.914 -0.267 0.000 3.049 551 V HA 0.785 4.904 4.120 -0.002 0.000 0.309 551 V C -2.951 173.073 176.094 -0.116 0.000 1.148 551 V CA -2.272 59.930 62.300 -0.163 0.000 0.990 551 V CB 1.764 33.509 31.823 -0.130 0.000 1.039 551 V HN 0.613 nan 8.190 nan 0.000 0.430 552 P HA 0.473 nan 4.420 nan 0.000 0.271 552 P C -0.563 176.739 177.300 0.003 0.000 1.218 552 P CA -0.034 63.054 63.100 -0.020 0.000 0.780 552 P CB 1.103 32.794 31.700 -0.016 0.000 0.901 553 V N -1.295 118.655 119.914 0.061 0.000 3.102 553 V HA 0.803 4.922 4.120 -0.002 0.000 0.312 553 V C 0.748 176.921 176.094 0.131 0.000 1.135 553 V CA -0.560 61.776 62.300 0.061 0.000 1.022 553 V CB 1.335 33.178 31.823 0.033 0.000 1.056 553 V HN 0.442 nan 8.190 nan 0.000 0.436 554 A N 0.811 123.676 122.820 0.075 0.000 2.081 554 A HA 0.384 4.702 4.320 -0.002 0.000 0.214 554 A C 0.922 178.558 177.584 0.087 0.000 1.158 554 A CA 0.666 52.765 52.037 0.103 0.000 0.724 554 A CB -0.140 18.882 19.000 0.036 0.000 0.826 554 A HN 0.838 nan 8.150 nan 0.000 0.463 555 K N -1.049 119.278 120.400 -0.121 0.000 2.443 555 K HA 0.383 4.702 4.320 -0.002 0.000 0.251 555 K C -2.392 173.707 176.600 -0.835 0.000 0.972 555 K CA -1.874 54.152 56.287 -0.434 0.000 0.833 555 K CB 2.455 34.785 32.500 -0.283 0.000 1.317 555 K HN -0.180 nan 8.250 nan 0.000 0.441 556 P HA -0.035 nan 4.420 nan 0.000 0.235 556 P C 0.029 177.105 177.300 -0.374 0.000 1.177 556 P CA 0.491 63.056 63.100 -0.891 0.000 0.785 556 P CB 0.255 31.500 31.700 -0.758 0.000 0.885 557 V N -4.716 114.919 119.914 -0.465 0.000 3.078 557 V HA 0.977 5.096 4.120 -0.002 0.000 0.311 557 V C -0.621 174.943 176.094 -0.883 0.000 1.138 557 V CA -0.584 61.261 62.300 -0.758 0.000 1.007 557 V CB 1.422 32.889 31.823 -0.592 0.000 1.045 557 V HN 0.249 nan 8.190 nan 0.000 0.432 558 G N 0.853 108.717 108.800 -1.560 0.000 2.873 558 G HA2 0.307 4.266 3.960 -0.002 0.000 0.507 558 G HA3 0.307 4.266 3.960 -0.002 0.000 0.507 558 G C -0.140 174.550 174.900 -0.350 0.000 1.440 558 G CA 0.286 44.931 45.100 -0.759 0.000 1.016 558 G HN 2.143 nan 8.290 nan 0.000 0.615 559 V N -0.136 119.765 119.914 -0.022 0.000 2.490 559 V HA -0.073 4.046 4.120 -0.002 0.000 0.250 559 V C 2.427 178.557 176.094 0.060 0.000 1.061 559 V CA 2.593 64.999 62.300 0.177 0.000 1.064 559 V CB -0.410 31.529 31.823 0.192 0.000 0.670 559 V HN 0.878 nan 8.190 nan 0.000 0.461 560 D N 1.123 121.517 120.400 -0.010 0.000 2.144 560 D HA -0.170 4.469 4.640 -0.002 0.000 0.199 560 D C 2.078 178.363 176.300 -0.025 0.000 0.984 560 D CA 1.845 55.834 54.000 -0.018 0.000 0.834 560 D CB -0.656 40.120 40.800 -0.040 0.000 0.955 560 D HN 0.457 nan 8.370 nan 0.000 0.465 561 V N 1.750 121.629 119.914 -0.060 0.000 2.270 561 V HA -0.237 3.882 4.120 -0.002 0.000 0.245 561 V C 2.825 178.913 176.094 -0.011 0.000 1.043 561 V CA 1.969 64.235 62.300 -0.057 0.000 1.014 561 V CB -0.726 31.026 31.823 -0.119 0.000 0.645 561 V HN 0.295 nan 8.190 nan 0.000 0.447 562 I N -0.683 119.910 120.570 0.038 0.000 2.394 562 I HA -0.124 4.045 4.170 -0.002 0.000 0.251 562 I C 2.025 178.159 176.117 0.028 0.000 1.136 562 I CA 1.774 63.105 61.300 0.051 0.000 1.425 562 I CB -0.856 37.215 38.000 0.119 0.000 1.079 562 I HN 0.155 nan 8.210 nan 0.000 0.425 563 N N 1.696 120.419 118.700 0.039 0.000 2.270 563 N HA -0.041 4.697 4.740 -0.002 0.000 0.181 563 N C 1.984 177.505 175.510 0.018 0.000 1.016 563 N CA 1.480 54.550 53.050 0.035 0.000 0.870 563 N CB -0.467 38.046 38.487 0.043 0.000 0.979 563 N HN 0.616 nan 8.380 nan 0.000 0.431 564 G N 0.918 109.721 108.800 0.005 0.000 2.446 564 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.217 564 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.217 564 G C 1.664 176.555 174.900 -0.014 0.000 1.168 564 G CA 1.192 46.289 45.100 -0.005 0.000 0.771 564 G HN 0.414 nan 8.290 nan 0.000 0.551 565 A N 0.439 123.244 122.820 -0.024 0.000 1.902 565 A HA 0.107 4.426 4.320 -0.002 0.000 0.217 565 A C 2.468 180.021 177.584 -0.052 0.000 1.181 565 A CA 1.325 53.334 52.037 -0.047 0.000 0.623 565 A CB -0.423 18.539 19.000 -0.063 0.000 0.818 565 A HN 0.354 nan 8.150 nan 0.000 0.443 566 L N -0.745 120.460 121.223 -0.030 0.000 2.017 566 L HA -0.224 4.115 4.340 -0.002 0.000 0.208 566 L C 2.637 179.510 176.870 0.005 0.000 1.073 566 L CA 1.799 56.630 54.840 -0.015 0.000 0.745 566 L CB -0.604 41.469 42.059 0.024 0.000 0.894 566 L HN 0.464 nan 8.230 nan 0.000 0.432 567 E N -0.725 119.485 120.200 0.017 0.000 2.085 567 E HA -0.249 4.100 4.350 -0.002 0.000 0.194 567 E C 2.333 178.936 176.600 0.005 0.000 0.994 567 E CA 1.521 57.935 56.400 0.023 0.000 0.801 567 E CB -0.124 29.590 29.700 0.023 0.000 0.743 567 E HN 0.320 nan 8.360 nan 0.000 0.453 568 S N 0.155 115.847 115.700 -0.013 0.000 2.356 568 S HA -0.135 4.333 4.470 -0.002 0.000 0.223 568 S C 2.105 176.685 174.600 -0.034 0.000 1.032 568 S CA 1.117 59.303 58.200 -0.024 0.000 1.005 568 S CB -0.158 63.020 63.200 -0.035 0.000 0.867 568 S HN 0.190 nan 8.310 nan 0.000 0.449 569 V N 1.624 121.506 119.914 -0.054 0.000 2.453 569 V HA -0.005 4.114 4.120 -0.002 0.000 0.247 569 V C 2.215 178.291 176.094 -0.030 0.000 1.048 569 V CA 1.682 63.938 62.300 -0.074 0.000 1.049 569 V CB -0.462 31.273 31.823 -0.147 0.000 0.672 569 V HN 0.560 nan 8.190 nan 0.000 0.457 570 L N 0.664 121.885 121.223 -0.003 0.000 2.079 570 L HA -0.157 4.181 4.340 -0.002 0.000 0.210 570 L C 2.754 179.656 176.870 0.052 0.000 1.081 570 L CA 1.971 56.847 54.840 0.060 0.000 0.752 570 L CB -0.796 41.316 42.059 0.088 0.000 0.896 570 L HN 0.587 nan 8.230 nan 0.000 0.433 571 S N -0.886 114.827 115.700 0.023 0.000 2.402 571 S HA -0.132 4.336 4.470 -0.002 0.000 0.229 571 S C 1.776 176.377 174.600 0.000 0.000 1.021 571 S CA 1.065 59.270 58.200 0.009 0.000 0.974 571 S CB -0.380 62.822 63.200 0.002 0.000 0.800 571 S HN 0.500 nan 8.310 nan 0.000 0.484 572 S N 0.690 116.389 115.700 -0.001 0.000 2.575 572 S HA 0.471 4.940 4.470 -0.002 0.000 0.237 572 S C 0.328 174.927 174.600 -0.001 0.000 0.975 572 S CA -0.167 58.027 58.200 -0.010 0.000 0.960 572 S CB -0.219 62.968 63.200 -0.021 0.000 0.822 572 S HN 0.690 nan 8.310 nan 0.000 0.472 573 S N 0.739 116.454 115.700 0.024 0.000 2.651 573 S HA 0.825 5.294 4.470 -0.002 0.000 0.279 573 S C -0.613 173.984 174.600 -0.005 0.000 1.148 573 S CA -0.644 57.581 58.200 0.041 0.000 0.837 573 S CB 1.494 64.776 63.200 0.135 0.000 1.138 573 S HN 0.513 nan 8.310 nan 0.000 0.478 574 S N -0.041 115.591 115.700 -0.113 0.000 2.607 574 S HA 0.542 5.011 4.470 -0.002 0.000 0.303 574 S C 0.663 174.846 174.600 -0.694 0.000 1.086 574 S CA -1.204 56.813 58.200 -0.306 0.000 0.995 574 S CB 1.478 64.529 63.200 -0.248 0.000 1.084 574 S HN 0.729 nan 8.310 nan 0.000 0.507 575 R N 0.548 120.392 120.500 -1.093 0.000 2.159 575 R HA -0.109 4.230 4.340 -0.002 0.000 0.237 575 R C 1.118 176.760 176.300 -1.097 0.000 1.131 575 R CA 1.618 56.577 56.100 -1.902 0.000 0.982 575 R CB -0.401 28.933 30.300 -1.609 0.000 0.868 575 R HN 0.713 nan 8.270 nan 0.000 0.453 576 E N 0.579 120.419 120.200 -0.599 0.000 2.268 576 E HA -0.132 4.216 4.350 -0.002 0.000 0.195 576 E C 1.599 178.089 176.600 -0.183 0.000 0.995 576 E CA 0.802 57.014 56.400 -0.314 0.000 0.836 576 E CB 0.022 29.592 29.700 -0.218 0.000 0.763 576 E HN 0.382 nan 8.360 nan 0.000 0.491 577 Q N -0.707 118.978 119.800 -0.192 0.000 2.389 577 Q HA -0.027 4.312 4.340 -0.002 0.000 0.204 577 Q C -0.227 175.865 176.000 0.153 0.000 0.944 577 Q CA 0.023 55.820 55.803 -0.010 0.000 0.908 577 Q CB 0.204 28.949 28.738 0.013 0.000 1.002 577 Q HN 0.260 nan 8.270 nan 0.000 0.493 578 W N 1.896 123.142 121.300 -0.089 0.000 2.253 578 W HA 0.104 4.763 4.660 -0.002 0.000 0.322 578 W C 0.092 176.692 176.519 0.134 0.000 1.342 578 W CA -0.586 56.740 57.345 -0.032 0.000 1.218 578 W CB 0.063 29.417 29.460 -0.177 0.000 1.205 578 W HN -0.226 nan 8.180 nan 0.000 0.551 579 T N 6.664 121.436 114.554 0.363 0.000 2.739 579 T HA 0.175 4.524 4.350 -0.002 0.000 0.298 579 T C -2.148 172.672 174.700 0.199 0.000 0.929 579 T CA -1.244 60.987 62.100 0.218 0.000 1.014 579 T CB 0.432 69.391 68.868 0.152 0.000 0.914 579 T HN 0.006 nan 8.240 nan 0.000 0.509 580 P HA 0.194 nan 4.420 nan 0.000 0.267 580 P C -0.450 176.747 177.300 -0.171 0.000 1.205 580 P CA -0.083 62.955 63.100 -0.104 0.000 0.765 580 P CB 0.629 32.301 31.700 -0.045 0.000 0.828 581 S N 1.946 117.587 115.700 -0.099 0.000 2.672 581 S HA 0.737 5.206 4.470 -0.002 0.000 0.271 581 S C -1.021 173.638 174.600 0.100 0.000 1.171 581 S CA -0.874 57.333 58.200 0.011 0.000 0.817 581 S CB 1.469 64.676 63.200 0.011 0.000 1.150 581 S HN 0.763 nan 8.310 nan 0.000 0.478 582 H N -2.238 116.830 119.070 -0.003 0.000 2.980 582 H HA 0.838 5.393 4.556 -0.002 0.000 0.367 582 H C -1.591 173.742 175.328 0.009 0.000 1.206 582 H CA -1.379 54.670 56.048 0.002 0.000 1.126 582 H CB 1.359 31.137 29.762 0.027 0.000 1.838 582 H HN 0.505 nan 8.280 nan 0.000 0.552 583 V N 1.670 121.561 119.914 -0.038 0.000 2.370 583 V HA 0.286 4.405 4.120 -0.002 0.000 0.283 583 V C 0.202 176.268 176.094 -0.047 0.000 1.023 583 V CA -0.712 61.526 62.300 -0.103 0.000 0.857 583 V CB 1.327 33.063 31.823 -0.146 0.000 0.985 583 V HN 0.875 nan 8.190 nan 0.000 0.443 584 S N 4.459 120.114 115.700 -0.075 0.000 2.416 584 S HA 0.440 4.908 4.470 -0.002 0.000 0.287 584 S C -0.369 174.201 174.600 -0.050 0.000 1.139 584 S CA -0.400 57.785 58.200 -0.024 0.000 1.058 584 S CB 0.328 63.515 63.200 -0.022 0.000 0.967 584 S HN 0.502 nan 8.310 nan 0.000 0.495 585 V N 4.876 124.759 119.914 -0.051 0.000 2.394 585 V HA 0.810 4.929 4.120 -0.002 0.000 0.282 585 V C 0.384 176.442 176.094 -0.060 0.000 1.031 585 V CA -0.417 61.837 62.300 -0.077 0.000 0.881 585 V CB 0.864 32.628 31.823 -0.098 0.000 0.982 585 V HN 0.969 nan 8.190 nan 0.000 0.451 586 A N 5.898 128.681 122.820 -0.062 0.000 2.498 586 A HA 0.855 5.174 4.320 -0.002 0.000 0.298 586 A C -2.327 175.226 177.584 -0.051 0.000 1.075 586 A CA -1.567 50.442 52.037 -0.047 0.000 0.714 586 A CB 1.750 20.731 19.000 -0.032 0.000 1.299 586 A HN 0.545 nan 8.150 nan 0.000 0.407 587 P HA -0.198 nan 4.420 nan 0.000 0.217 587 P C 1.561 178.841 177.300 -0.033 0.000 1.151 587 P CA 2.638 65.716 63.100 -0.037 0.000 0.849 587 P CB 0.214 31.897 31.700 -0.028 0.000 0.787 588 A N -1.281 121.524 122.820 -0.025 0.000 1.872 588 A HA 0.054 4.373 4.320 -0.002 0.000 0.214 588 A C 1.199 178.775 177.584 -0.013 0.000 1.187 588 A CA 1.872 53.901 52.037 -0.014 0.000 0.614 588 A CB -1.047 17.952 19.000 -0.003 0.000 0.826 588 A HN 0.358 nan 8.150 nan 0.000 0.442 589 T N -3.080 111.458 114.554 -0.026 0.000 2.900 589 T HA 0.642 4.991 4.350 -0.002 0.000 0.303 589 T C -0.921 173.739 174.700 -0.066 0.000 1.142 589 T CA -0.744 61.338 62.100 -0.031 0.000 1.007 589 T CB 1.195 70.057 68.868 -0.009 0.000 1.156 589 T HN 0.161 nan 8.240 nan 0.000 0.490 590 L N 1.895 123.064 121.223 -0.090 0.000 2.307 590 L HA 0.648 4.987 4.340 -0.002 0.000 0.284 590 L C -0.190 176.645 176.870 -0.057 0.000 1.023 590 L CA -0.835 53.940 54.840 -0.108 0.000 0.810 590 L CB 1.950 43.881 42.059 -0.213 0.000 1.231 590 L HN 0.804 nan 8.230 nan 0.000 0.423 591 T N 3.725 118.245 114.554 -0.057 0.000 2.815 591 T HA 0.538 4.887 4.350 -0.002 0.000 0.289 591 T C -0.052 174.597 174.700 -0.086 0.000 1.000 591 T CA -0.338 61.730 62.100 -0.053 0.000 0.958 591 T CB 1.103 69.942 68.868 -0.048 0.000 0.944 591 T HN 0.269 nan 8.240 nan 0.000 0.442 592 I N 4.174 124.695 120.570 -0.080 0.000 2.352 592 I HA 0.352 4.521 4.170 -0.002 0.000 0.290 592 I C -0.382 175.646 176.117 -0.149 0.000 1.036 592 I CA -0.424 60.800 61.300 -0.128 0.000 1.336 592 I CB 0.518 38.371 38.000 -0.244 0.000 1.407 592 I HN 0.353 nan 8.210 nan 0.000 0.497 593 L N 5.814 126.905 121.223 -0.220 0.000 2.362 593 L HA 0.413 4.751 4.340 -0.002 0.000 0.275 593 L C 0.221 177.054 176.870 -0.062 0.000 0.998 593 L CA -0.847 53.885 54.840 -0.179 0.000 0.820 593 L CB 1.463 43.302 42.059 -0.367 0.000 1.270 593 L HN 0.530 nan 8.230 nan 0.000 0.415 594 H N 2.745 121.820 119.070 0.007 0.000 2.972 594 H HA -0.069 4.486 4.556 -0.002 0.000 0.343 594 H C 0.742 176.153 175.328 0.139 0.000 1.054 594 H CA 0.915 57.012 56.048 0.083 0.000 1.412 594 H CB 1.185 30.999 29.762 0.086 0.000 1.385 594 H HN 0.787 nan 8.280 nan 0.000 0.600 595 Q N 3.110 123.053 119.800 0.239 0.000 1.998 595 Q HA -0.288 4.051 4.340 -0.002 0.000 0.209 595 Q C 1.898 178.057 176.000 0.264 0.000 1.002 595 Q CA 2.511 58.469 55.803 0.259 0.000 0.858 595 Q CB -0.004 28.812 28.738 0.131 0.000 0.932 595 Q HN 0.846 nan 8.270 nan 0.000 0.416 596 Q N -0.948 119.019 119.800 0.279 0.000 2.178 596 Q HA -0.062 4.277 4.340 -0.002 0.000 0.195 596 Q C 2.034 178.110 176.000 0.127 0.000 0.960 596 Q CA 1.366 57.263 55.803 0.156 0.000 0.843 596 Q CB 0.127 28.934 28.738 0.115 0.000 0.927 596 Q HN 0.601 nan 8.270 nan 0.000 0.487 597 T N -1.249 113.367 114.554 0.105 0.000 3.007 597 T HA -0.082 4.267 4.350 -0.002 0.000 0.270 597 T C 0.273 175.023 174.700 0.083 0.000 1.107 597 T CA 0.997 63.124 62.100 0.045 0.000 1.118 597 T CB -0.086 68.747 68.868 -0.059 0.000 0.889 597 T HN 0.434 nan 8.240 nan 0.000 0.506 598 E N 0.093 120.385 120.200 0.152 0.000 2.722 598 E HA -0.193 4.156 4.350 -0.002 0.000 0.265 598 E C 0.380 177.038 176.600 0.096 0.000 1.081 598 E CA 0.770 57.259 56.400 0.149 0.000 0.781 598 E CB -2.499 27.282 29.700 0.135 0.000 1.372 598 E HN 0.946 nan 8.360 nan 0.000 0.423 599 A N 0.509 123.391 122.820 0.103 0.000 2.511 599 A HA 0.318 4.636 4.320 -0.002 0.000 0.242 599 A C 0.763 178.395 177.584 0.079 0.000 1.069 599 A CA -0.052 52.031 52.037 0.078 0.000 0.763 599 A CB 0.637 19.674 19.000 0.061 0.000 1.001 599 A HN 0.080 nan 8.150 nan 0.000 0.498 600 V N 4.640 124.584 119.914 0.050 0.000 2.439 600 V HA 0.048 4.167 4.120 -0.002 0.000 0.271 600 V C 1.105 177.228 176.094 0.048 0.000 1.040 600 V CA 0.321 62.639 62.300 0.030 0.000 1.002 600 V CB 0.420 32.256 31.823 0.022 0.000 1.000 600 V HN 0.838 nan 8.190 nan 0.000 0.477 601 L N 4.158 125.399 121.223 0.029 0.000 2.463 601 L HA 0.490 4.829 4.340 -0.002 0.000 0.219 601 L C 1.052 177.946 176.870 0.040 0.000 1.088 601 L CA 0.677 55.549 54.840 0.054 0.000 0.849 601 L CB 0.132 42.209 42.059 0.030 0.000 1.012 601 L HN 0.793 nan 8.230 nan 0.000 0.468 602 G N -0.147 108.647 108.800 -0.010 0.000 2.579 602 G HA2 0.429 4.388 3.960 -0.002 0.000 0.292 602 G HA3 0.429 4.388 3.960 -0.002 0.000 0.292 602 G C -1.998 172.907 174.900 0.008 0.000 1.484 602 G CA -0.352 44.768 45.100 0.033 0.000 0.813 602 G HN -0.110 nan 8.290 nan 0.000 0.515 603 E N -0.563 119.655 120.200 0.030 0.000 2.290 603 E HA 0.583 4.931 4.350 -0.002 0.000 0.274 603 E C -1.273 175.348 176.600 0.036 0.000 0.889 603 E CA -0.667 55.744 56.400 0.019 0.000 0.760 603 E CB 1.866 31.577 29.700 0.019 0.000 1.206 603 E HN 0.604 nan 8.360 nan 0.000 0.419 604 C N 3.682 122.997 119.300 0.026 0.000 2.441 604 C HA 0.511 4.970 4.460 -0.002 0.000 0.318 604 C C -0.175 174.846 174.990 0.051 0.000 1.222 604 C CA -0.847 58.205 59.018 0.057 0.000 1.474 604 C CB 0.901 28.681 27.740 0.068 0.000 2.125 604 C HN 0.759 nan 8.230 nan 0.000 0.479 605 R N 1.893 122.470 120.500 0.128 0.000 2.316 605 R HA 0.243 4.582 4.340 -0.002 0.000 0.314 605 R C 1.008 177.375 176.300 0.111 0.000 1.069 605 R CA -0.246 55.943 56.100 0.149 0.000 0.959 605 R CB 0.721 31.203 30.300 0.304 0.000 0.987 605 R HN 0.682 nan 8.270 nan 0.000 0.446 606 V N 3.751 123.672 119.914 0.011 0.000 2.380 606 V HA -0.316 3.803 4.120 -0.002 0.000 0.251 606 V C 2.518 178.588 176.094 -0.039 0.000 1.063 606 V CA 1.965 64.241 62.300 -0.040 0.000 1.055 606 V CB -0.636 31.150 31.823 -0.062 0.000 0.657 606 V HN 0.766 nan 8.190 nan 0.000 0.455 607 R N -0.456 119.992 120.500 -0.087 0.000 2.170 607 R HA -0.182 4.157 4.340 -0.002 0.000 0.242 607 R C 1.652 177.691 176.300 -0.434 0.000 1.145 607 R CA 1.896 57.831 56.100 -0.275 0.000 0.984 607 R CB -0.181 29.875 30.300 -0.408 0.000 0.869 607 R HN 0.512 nan 8.270 nan 0.000 0.455 608 F N 0.180 120.172 119.950 0.069 0.000 2.664 608 F HA 0.233 4.759 4.527 -0.002 0.000 0.303 608 F C 0.502 176.388 175.800 0.144 0.000 1.092 608 F CA -0.405 57.658 58.000 0.104 0.000 1.305 608 F CB 0.294 39.353 39.000 0.098 0.000 1.054 608 F HN -0.078 nan 8.300 nan 0.000 0.565 609 L N 1.017 122.365 121.223 0.209 0.000 2.369 609 L HA 0.128 4.466 4.340 -0.002 0.000 0.279 609 L C 1.370 178.355 176.870 0.192 0.000 1.108 609 L CA 0.008 54.974 54.840 0.210 0.000 0.852 609 L CB 0.688 42.783 42.059 0.060 0.000 1.169 609 L HN 0.201 nan 8.230 nan 0.000 0.452 610 S N 4.740 120.596 115.700 0.259 0.000 2.439 610 S HA 0.132 4.601 4.470 -0.002 0.000 0.224 610 S C 0.102 174.866 174.600 0.273 0.000 1.029 610 S CA -0.091 58.241 58.200 0.220 0.000 0.946 610 S CB 0.098 63.419 63.200 0.201 0.000 0.797 610 S HN 0.513 nan 8.310 nan 0.000 0.504 611 F N 1.013 121.021 119.950 0.096 0.000 2.665 611 F HA 0.604 5.129 4.527 -0.002 0.000 0.308 611 F C -2.224 173.650 175.800 0.123 0.000 1.112 611 F CA -1.570 56.473 58.000 0.071 0.000 0.972 611 F CB 1.497 40.510 39.000 0.022 0.000 1.295 611 F HN 0.141 nan 8.300 nan 0.000 0.440 612 L N 2.495 123.354 121.223 -0.607 0.000 2.415 612 L HA 1.126 5.465 4.340 -0.002 0.000 0.256 612 L C -1.392 175.105 176.870 -0.622 0.000 1.010 612 L CA -0.859 53.764 54.840 -0.362 0.000 0.826 612 L CB 1.675 43.764 42.059 0.050 0.000 1.405 612 L HN 0.978 nan 8.230 nan 0.000 0.410 613 A N 0.601 123.282 122.820 -0.233 0.000 2.608 613 A HA 0.763 5.082 4.320 -0.002 0.000 0.292 613 A C -1.478 176.189 177.584 0.137 0.000 1.066 613 A CA -0.632 51.359 52.037 -0.077 0.000 0.676 613 A CB 1.394 20.372 19.000 -0.036 0.000 1.277 613 A HN 0.714 nan 8.150 nan 0.000 0.413 614 V N 1.515 121.521 119.914 0.153 0.000 2.509 614 V HA 0.557 4.675 4.120 -0.002 0.000 0.284 614 V C 1.376 177.524 176.094 0.090 0.000 1.047 614 V CA 0.406 62.799 62.300 0.155 0.000 0.952 614 V CB 1.209 33.086 31.823 0.089 0.000 0.988 614 V HN 1.338 nan 8.190 nan 0.000 0.469 615 G N 3.699 112.546 108.800 0.079 0.000 2.683 615 G HA2 0.154 4.113 3.960 -0.002 0.000 0.260 615 G HA3 0.154 4.113 3.960 -0.002 0.000 0.260 615 G C 0.865 175.796 174.900 0.052 0.000 1.238 615 G CA -0.431 44.709 45.100 0.065 0.000 0.934 615 G HN 0.603 nan 8.290 nan 0.000 0.534 616 R N -0.292 120.242 120.500 0.057 0.000 2.096 616 R HA -0.030 4.309 4.340 -0.002 0.000 0.235 616 R C 0.770 177.100 176.300 0.049 0.000 1.127 616 R CA 0.450 56.580 56.100 0.050 0.000 0.968 616 R CB -0.491 29.841 30.300 0.054 0.000 0.861 616 R HN 0.586 nan 8.270 nan 0.000 0.440 617 D N 1.186 121.626 120.400 0.068 0.000 2.339 617 D HA -0.030 4.609 4.640 -0.002 0.000 0.256 617 D C 0.991 177.277 176.300 -0.024 0.000 1.214 617 D CA 0.020 54.062 54.000 0.069 0.000 0.877 617 D CB 1.583 42.480 40.800 0.162 0.000 1.111 617 D HN -0.229 nan 8.370 nan 0.000 0.478 618 V N 4.901 124.761 119.914 -0.090 0.000 2.828 618 V HA -0.241 3.878 4.120 -0.002 0.000 0.260 618 V C 1.309 177.193 176.094 -0.348 0.000 1.101 618 V CA 1.795 63.979 62.300 -0.194 0.000 1.123 618 V CB -0.691 31.004 31.823 -0.214 0.000 0.704 618 V HN 0.571 nan 8.190 nan 0.000 0.493 619 H N -0.026 118.797 119.070 -0.412 0.000 2.495 619 H HA 0.049 4.604 4.556 -0.002 0.000 0.287 619 H C 1.241 176.222 175.328 -0.579 0.000 1.033 619 H CA 0.970 56.570 56.048 -0.746 0.000 1.307 619 H CB -0.218 28.488 29.762 -1.760 0.000 1.401 619 H HN 0.599 nan 8.280 nan 0.000 0.555 620 T N -1.469 112.953 114.554 -0.219 0.000 2.845 620 T HA 0.349 4.698 4.350 -0.002 0.000 0.288 620 T C -0.566 174.232 174.700 0.164 0.000 0.980 620 T CA -0.771 61.327 62.100 -0.004 0.000 1.071 620 T CB 1.273 70.178 68.868 0.062 0.000 0.941 620 T HN 0.100 nan 8.240 nan 0.000 0.487 621 F N 1.626 121.637 119.950 0.101 0.000 2.565 621 F HA 0.767 5.293 4.527 -0.002 0.000 0.313 621 F C -0.991 174.976 175.800 0.278 0.000 1.091 621 F CA -1.173 56.922 58.000 0.158 0.000 0.915 621 F CB 1.626 40.708 39.000 0.137 0.000 1.208 621 F HN 1.062 nan 8.300 nan 0.000 0.453 622 A N 4.821 127.205 122.820 -0.727 0.000 2.574 622 A HA 0.783 5.101 4.320 -0.002 0.000 0.297 622 A C -2.056 175.148 177.584 -0.632 0.000 1.062 622 A CA -0.525 51.186 52.037 -0.543 0.000 0.686 622 A CB 1.040 19.917 19.000 -0.204 0.000 1.285 622 A HN 1.026 nan 8.150 nan 0.000 0.403 623 F N -0.142 119.618 119.950 -0.317 0.000 2.576 623 F HA 0.877 5.403 4.527 -0.002 0.000 0.313 623 F C -1.019 174.848 175.800 0.112 0.000 1.078 623 F CA -1.287 56.650 58.000 -0.106 0.000 0.921 623 F CB 1.149 40.123 39.000 -0.044 0.000 1.232 623 F HN 0.394 nan 8.300 nan 0.000 0.459 624 I N 4.282 125.067 120.570 0.359 0.000 2.392 624 I HA 0.362 4.531 4.170 -0.002 0.000 0.295 624 I C -0.518 175.869 176.117 0.450 0.000 0.985 624 I CA -0.759 60.732 61.300 0.319 0.000 1.221 624 I CB 1.681 39.836 38.000 0.258 0.000 1.366 624 I HN 0.494 nan 8.210 nan 0.000 0.467 625 M N 4.553 124.422 119.600 0.448 0.000 2.364 625 M HA 0.406 4.885 4.480 -0.002 0.000 0.334 625 M C -0.151 176.407 176.300 0.431 0.000 1.107 625 M CA -0.807 54.765 55.300 0.453 0.000 0.988 625 M CB 1.657 34.530 32.600 0.456 0.000 1.673 625 M HN 0.610 nan 8.290 nan 0.000 0.441 626 A N 2.685 125.768 122.820 0.437 0.000 2.539 626 A HA 0.536 4.854 4.320 -0.002 0.000 0.306 626 A C 1.125 178.771 177.584 0.104 0.000 1.392 626 A CA 0.101 52.343 52.037 0.342 0.000 1.060 626 A CB -0.398 18.862 19.000 0.433 0.000 1.134 626 A HN 0.976 nan 8.150 nan 0.000 0.542 627 A N 2.454 125.269 122.820 -0.009 0.000 2.066 627 A HA 0.461 4.780 4.320 -0.002 0.000 0.218 627 A C 1.211 178.701 177.584 -0.157 0.000 1.157 627 A CA 1.344 53.347 52.037 -0.057 0.000 0.670 627 A CB -0.095 18.888 19.000 -0.028 0.000 0.804 627 A HN 1.551 nan 8.150 nan 0.000 0.453 628 G N -2.957 105.713 108.800 -0.217 0.000 2.600 628 G HA2 0.452 4.410 3.960 -0.002 0.000 0.293 628 G HA3 0.452 4.410 3.960 -0.002 0.000 0.293 628 G C -2.448 172.315 174.900 -0.229 0.000 1.408 628 G CA -0.330 44.645 45.100 -0.208 0.000 0.782 628 G HN -0.162 nan 8.290 nan 0.000 0.482 629 P HA -0.046 nan 4.420 nan 0.000 0.217 629 P C 1.018 178.235 177.300 -0.138 0.000 1.151 629 P CA 2.382 65.444 63.100 -0.064 0.000 0.849 629 P CB 0.317 32.002 31.700 -0.026 0.000 0.787 630 A N -2.410 120.253 122.820 -0.261 0.000 2.585 630 A HA 0.459 4.778 4.320 -0.002 0.000 0.281 630 A C 0.210 177.493 177.584 -0.501 0.000 0.945 630 A CA 0.002 51.874 52.037 -0.275 0.000 1.031 630 A CB 0.098 19.058 19.000 -0.066 0.000 1.221 630 A HN 0.063 nan 8.150 nan 0.000 0.496 631 S N -0.105 115.074 115.700 -0.868 0.000 2.614 631 S HA 0.799 5.268 4.470 -0.002 0.000 0.288 631 S C -1.639 172.457 174.600 -0.840 0.000 1.137 631 S CA -0.307 57.505 58.200 -0.646 0.000 0.992 631 S CB 0.409 63.428 63.200 -0.302 0.000 1.026 631 S HN 0.241 nan 8.310 nan 0.000 0.486 632 F N 2.573 122.538 119.950 0.025 0.000 2.540 632 F HA 0.654 5.180 4.527 -0.002 0.000 0.317 632 F C 0.187 175.999 175.800 0.020 0.000 1.104 632 F CA -0.937 57.088 58.000 0.042 0.000 0.913 632 F CB 1.610 40.634 39.000 0.039 0.000 1.170 632 F HN 0.596 nan 8.300 nan 0.000 0.450 633 C N 3.305 122.728 119.300 0.205 0.000 2.396 633 C HA 0.703 5.162 4.460 -0.002 0.000 0.321 633 C C -0.608 174.406 174.990 0.040 0.000 1.233 633 C CA -0.912 58.144 59.018 0.063 0.000 1.440 633 C CB -0.036 27.722 27.740 0.030 0.000 2.110 633 C HN 1.021 nan 8.230 nan 0.000 0.473 634 C N 7.684 126.926 119.300 -0.097 0.000 2.255 634 C HA 0.566 5.025 4.460 -0.002 0.000 0.326 634 C C -0.067 174.704 174.990 -0.365 0.000 1.258 634 C CA -0.207 58.723 59.018 -0.148 0.000 1.676 634 C CB -0.809 26.873 27.740 -0.096 0.000 2.314 634 C HN 0.948 nan 8.230 nan 0.000 0.509 635 H N 5.831 124.612 119.070 -0.481 0.000 2.467 635 H HA 0.484 5.038 4.556 -0.002 0.000 0.326 635 H C -0.391 174.589 175.328 -0.581 0.000 1.094 635 H CA 0.016 55.723 56.048 -0.568 0.000 1.253 635 H CB 1.465 30.693 29.762 -0.889 0.000 1.439 635 H HN 0.611 nan 8.280 nan 0.000 0.479 636 M N 2.960 122.232 119.600 -0.547 0.000 2.518 636 M HA 0.414 4.892 4.480 -0.002 0.000 0.300 636 M C -1.430 174.482 176.300 -0.648 0.000 1.175 636 M CA -0.546 54.492 55.300 -0.437 0.000 0.890 636 M CB 2.261 34.669 32.600 -0.320 0.000 1.710 636 M HN 0.337 nan 8.290 nan 0.000 0.453 637 F N 0.727 120.718 119.950 0.069 0.000 2.601 637 F HA 0.507 5.033 4.527 -0.002 0.000 0.309 637 F C -1.268 174.618 175.800 0.144 0.000 1.089 637 F CA -0.736 57.367 58.000 0.170 0.000 0.940 637 F CB 1.664 40.858 39.000 0.323 0.000 1.273 637 F HN 0.539 nan 8.300 nan 0.000 0.450 638 W N 3.664 125.026 121.300 0.103 0.000 2.471 638 W HA 0.629 5.288 4.660 -0.001 0.000 0.318 638 W C -1.803 174.878 176.519 0.269 0.000 1.034 638 W CA -1.002 56.376 57.345 0.055 0.000 1.224 638 W CB 1.698 30.945 29.460 -0.355 0.000 1.335 638 W HN 0.463 nan 8.180 nan 0.000 0.452 639 C N 5.402 124.683 119.300 -0.032 0.000 2.379 639 C HA 0.445 4.904 4.460 -0.002 0.000 0.323 639 C C -0.073 174.934 174.990 0.028 0.000 1.262 639 C CA -0.583 58.449 59.018 0.024 0.000 1.581 639 C CB 1.440 29.169 27.740 -0.019 0.000 2.221 639 C HN 0.470 nan 8.230 nan 0.000 0.497 640 E N 3.414 123.695 120.200 0.135 0.000 2.183 640 E HA 0.291 4.640 4.350 -0.002 0.000 0.271 640 E C -1.839 174.845 176.600 0.140 0.000 0.919 640 E CA -1.575 54.956 56.400 0.218 0.000 0.781 640 E CB 2.018 31.910 29.700 0.320 0.000 1.140 640 E HN 0.411 nan 8.360 nan 0.000 0.402 641 P HA -0.065 nan 4.420 nan 0.000 0.227 641 P C -0.266 177.040 177.300 0.011 0.000 1.161 641 P CA 0.927 64.118 63.100 0.152 0.000 0.788 641 P CB 0.459 32.227 31.700 0.115 0.000 0.822 642 N N -2.457 116.216 118.700 -0.045 0.000 3.179 642 N HA 0.387 5.126 4.740 -0.002 0.000 0.250 642 N C -0.095 175.351 175.510 -0.107 0.000 1.507 642 N CA -0.518 52.406 53.050 -0.210 0.000 0.883 642 N CB -0.206 38.131 38.487 -0.249 0.000 1.435 642 N HN -0.223 nan 8.380 nan 0.000 0.532 643 A N -0.772 121.968 122.820 -0.134 0.000 2.238 643 A HA 0.491 4.810 4.320 -0.002 0.000 0.208 643 A C 1.855 179.361 177.584 -0.129 0.000 1.177 643 A CA 0.897 52.880 52.037 -0.090 0.000 0.804 643 A CB -1.270 17.728 19.000 -0.004 0.000 0.823 643 A HN 0.859 nan 8.150 nan 0.000 0.482 644 A N 0.920 123.678 122.820 -0.102 0.000 1.859 644 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 644 A C 2.581 180.083 177.584 -0.137 0.000 1.198 644 A CA 2.539 54.512 52.037 -0.107 0.000 0.629 644 A CB -1.116 17.836 19.000 -0.080 0.000 0.830 644 A HN 1.050 nan 8.150 nan 0.000 0.446 645 S N -0.617 115.023 115.700 -0.100 0.000 2.368 645 S HA -0.126 4.342 4.470 -0.002 0.000 0.224 645 S C 1.897 176.392 174.600 -0.175 0.000 1.029 645 S CA 1.489 59.619 58.200 -0.116 0.000 0.988 645 S CB -0.614 62.528 63.200 -0.097 0.000 0.838 645 S HN 0.481 nan 8.310 nan 0.000 0.462 646 L N 2.882 123.979 121.223 -0.210 0.000 2.027 646 L HA 0.008 4.347 4.340 -0.002 0.000 0.206 646 L C 2.689 179.128 176.870 -0.717 0.000 1.074 646 L CA 2.258 56.861 54.840 -0.394 0.000 0.745 646 L CB -1.266 40.546 42.059 -0.412 0.000 0.898 646 L HN 0.591 nan 8.230 nan 0.000 0.433 647 S N -1.246 113.941 115.700 -0.855 0.000 2.368 647 S HA -0.222 4.246 4.470 -0.002 0.000 0.225 647 S C 1.813 176.191 174.600 -0.370 0.000 1.030 647 S CA 1.361 59.043 58.200 -0.863 0.000 0.999 647 S CB -0.748 62.206 63.200 -0.411 0.000 0.844 647 S HN 0.641 nan 8.310 nan 0.000 0.459 648 E N 1.645 121.686 120.200 -0.266 0.000 2.072 648 E HA -0.002 4.347 4.350 -0.002 0.000 0.191 648 E C 2.513 179.016 176.600 -0.161 0.000 0.985 648 E CA 0.932 57.230 56.400 -0.169 0.000 0.801 648 E CB -0.449 29.171 29.700 -0.133 0.000 0.750 648 E HN 0.713 nan 8.360 nan 0.000 0.452 649 A N 0.984 123.689 122.820 -0.190 0.000 1.908 649 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 649 A C 2.495 179.983 177.584 -0.160 0.000 1.181 649 A CA 1.345 53.285 52.037 -0.162 0.000 0.627 649 A CB -0.690 18.211 19.000 -0.166 0.000 0.818 649 A HN 0.123 nan 8.150 nan 0.000 0.445 650 V N -0.009 119.780 119.914 -0.208 0.000 2.358 650 V HA -0.289 3.830 4.120 -0.002 0.000 0.246 650 V C 2.701 178.734 176.094 -0.100 0.000 1.047 650 V CA 2.182 64.390 62.300 -0.154 0.000 1.035 650 V CB -0.817 30.951 31.823 -0.091 0.000 0.658 650 V HN 0.787 nan 8.190 nan 0.000 0.452 651 Q N 0.200 119.945 119.800 -0.091 0.000 2.096 651 Q HA -0.239 4.100 4.340 -0.002 0.000 0.204 651 Q C 2.248 178.209 176.000 -0.065 0.000 0.982 651 Q CA 2.102 57.863 55.803 -0.069 0.000 0.850 651 Q CB -0.283 28.413 28.738 -0.069 0.000 0.901 651 Q HN 0.623 nan 8.270 nan 0.000 0.422 652 A N 0.869 123.644 122.820 -0.075 0.000 1.908 652 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 652 A C 2.327 179.880 177.584 -0.051 0.000 1.181 652 A CA 1.793 53.794 52.037 -0.060 0.000 0.627 652 A CB -1.110 17.849 19.000 -0.069 0.000 0.818 652 A HN 0.588 nan 8.150 nan 0.000 0.445 653 A N -0.746 122.034 122.820 -0.068 0.000 1.892 653 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 653 A C 2.337 179.894 177.584 -0.044 0.000 1.188 653 A CA 1.878 53.877 52.037 -0.063 0.000 0.631 653 A CB -1.447 17.499 19.000 -0.091 0.000 0.822 653 A HN 0.643 nan 8.150 nan 0.000 0.447 654 C N -1.069 118.202 119.300 -0.048 0.000 2.413 654 C HA -0.140 4.319 4.460 -0.002 0.000 0.276 654 C C 2.882 177.883 174.990 0.019 0.000 1.248 654 C CA 1.448 60.452 59.018 -0.024 0.000 1.742 654 C CB -1.415 26.301 27.740 -0.040 0.000 2.017 654 C HN 0.656 nan 8.230 nan 0.000 0.481 655 M N 0.240 119.847 119.600 0.011 0.000 2.086 655 M HA -0.118 4.361 4.480 -0.002 0.000 0.261 655 M C 2.083 178.428 176.300 0.075 0.000 1.067 655 M CA 1.789 57.120 55.300 0.053 0.000 1.116 655 M CB -0.444 32.167 32.600 0.019 0.000 1.348 655 M HN 0.322 nan 8.290 nan 0.000 0.407 656 L N -0.816 120.422 121.223 0.025 0.000 2.093 656 L HA -0.150 4.188 4.340 -0.002 0.000 0.208 656 L C 2.662 179.537 176.870 0.008 0.000 1.085 656 L CA 0.843 55.688 54.840 0.008 0.000 0.755 656 L CB -0.518 41.533 42.059 -0.013 0.000 0.904 656 L HN 0.208 nan 8.230 nan 0.000 0.435 657 R N -0.318 120.192 120.500 0.017 0.000 2.092 657 R HA -0.238 4.101 4.340 -0.002 0.000 0.231 657 R C 2.271 178.597 176.300 0.043 0.000 1.119 657 R CA 1.565 57.672 56.100 0.011 0.000 0.970 657 R CB -0.838 29.461 30.300 -0.000 0.000 0.864 657 R HN 0.338 nan 8.270 nan 0.000 0.440 658 Y N 0.732 121.004 120.300 -0.047 0.000 2.181 658 Y HA -0.187 4.362 4.550 -0.002 0.000 0.288 658 Y C 2.163 178.042 175.900 -0.035 0.000 1.146 658 Y CA 2.153 60.227 58.100 -0.042 0.000 1.164 658 Y CB -0.508 37.931 38.460 -0.035 0.000 0.982 658 Y HN 0.210 nan 8.280 nan 0.000 0.515 659 Q N 0.928 120.639 119.800 -0.148 0.000 2.061 659 Q HA -0.183 4.156 4.340 -0.002 0.000 0.204 659 Q C 2.102 177.991 176.000 -0.184 0.000 0.984 659 Q CA 2.237 57.910 55.803 -0.217 0.000 0.846 659 Q CB -0.212 28.473 28.738 -0.088 0.000 0.902 659 Q HN 0.464 nan 8.270 nan 0.000 0.421 660 K N -0.514 119.819 120.400 -0.112 0.000 2.063 660 K HA -0.185 4.134 4.320 -0.002 0.000 0.208 660 K C 2.414 178.950 176.600 -0.107 0.000 1.048 660 K CA 1.273 57.507 56.287 -0.088 0.000 0.928 660 K CB -0.757 31.709 32.500 -0.055 0.000 0.713 660 K HN 0.395 nan 8.250 nan 0.000 0.442 661 C N 1.531 120.756 119.300 -0.125 0.000 2.401 661 C HA -0.117 4.342 4.460 -0.002 0.000 0.276 661 C C 2.515 177.403 174.990 -0.170 0.000 1.233 661 C CA 0.785 59.728 59.018 -0.125 0.000 1.753 661 C CB -0.999 26.687 27.740 -0.090 0.000 2.029 661 C HN 0.377 nan 8.230 nan 0.000 0.478 662 L N 0.353 121.405 121.223 -0.286 0.000 2.109 662 L HA -0.069 4.270 4.340 -0.002 0.000 0.207 662 L C 2.276 179.055 176.870 -0.150 0.000 1.086 662 L CA 2.090 56.778 54.840 -0.253 0.000 0.760 662 L CB -0.828 41.013 42.059 -0.364 0.000 0.910 662 L HN 0.294 nan 8.230 nan 0.000 0.437 663 D N 0.332 120.652 120.400 -0.134 0.000 2.178 663 D HA -0.126 4.512 4.640 -0.002 0.000 0.202 663 D C 2.066 178.327 176.300 -0.065 0.000 0.974 663 D CA 1.183 55.130 54.000 -0.088 0.000 0.841 663 D CB 0.034 40.788 40.800 -0.076 0.000 0.953 663 D HN 0.291 nan 8.370 nan 0.000 0.478 664 A N -0.370 122.411 122.820 -0.065 0.000 2.235 664 A HA 0.126 4.444 4.320 -0.002 0.000 0.208 664 A C 0.981 178.541 177.584 -0.040 0.000 1.172 664 A CA 0.465 52.474 52.037 -0.046 0.000 0.786 664 A CB 0.069 19.044 19.000 -0.041 0.000 0.804 664 A HN 0.053 nan 8.150 nan 0.000 0.479 665 R N 0.000 120.470 120.500 -0.050 0.000 2.786 665 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 665 R CA 0.000 56.077 56.100 -0.039 0.000 0.921 665 R CB 0.000 30.277 30.300 -0.039 0.000 0.687 665 R HN 0.000 nan 8.270 nan 0.000 0.535