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 3dxe_1_C DATA FIRST_RESID 537 DATA SEQUENCE NELVQKFQVY YLGNVPVAKP VGVDVINGAL ESVLSSSSRE QWTPSHVSVA DATA SEQUENCE PATLTILHQQ TEAVLGECRV RFLSFLAVGR DVHTFAFIMA AGPASFCCHM DATA SEQUENCE FWCEPNAASL SEAVQAACML RYQKCLDARS 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 537 N HA 0.000 nan 4.740 nan 0.000 0.220 537 N C 0.000 175.503 175.510 -0.011 0.000 1.280 537 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 537 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 538 E N 2.113 122.306 120.200 -0.012 0.000 2.422 538 E HA 0.116 4.465 4.350 -0.002 0.000 0.260 538 E C 0.693 177.282 176.600 -0.019 0.000 1.108 538 E CA 0.006 56.398 56.400 -0.013 0.000 0.943 538 E CB 0.796 30.487 29.700 -0.015 0.000 0.961 538 E HN 0.494 nan 8.360 nan 0.000 0.443 539 L N 1.329 122.543 121.223 -0.015 0.000 2.249 539 L HA 0.064 4.403 4.340 -0.002 0.000 0.207 539 L C 0.641 177.496 176.870 -0.026 0.000 1.090 539 L CA 0.325 55.155 54.840 -0.016 0.000 0.802 539 L CB 0.242 42.296 42.059 -0.008 0.000 0.947 539 L HN 0.593 nan 8.230 nan 0.000 0.453 540 V N -5.237 114.654 119.914 -0.038 0.000 3.188 540 V HA 0.351 4.470 4.120 -0.002 0.000 0.305 540 V C -0.756 175.236 176.094 -0.171 0.000 1.232 540 V CA -1.256 60.988 62.300 -0.094 0.000 1.043 540 V CB 1.483 33.257 31.823 -0.081 0.000 1.068 540 V HN -0.026 nan 8.190 nan 0.000 0.439 541 Q N 1.183 120.838 119.800 -0.242 0.000 2.349 541 Q HA 0.202 4.541 4.340 -0.002 0.000 0.287 541 Q C -0.195 175.527 176.000 -0.463 0.000 1.044 541 Q CA 0.240 55.872 55.803 -0.284 0.000 0.918 541 Q CB 0.563 29.143 28.738 -0.264 0.000 1.242 541 Q HN 0.634 nan 8.270 nan 0.000 0.405 542 K N 1.594 121.820 120.400 -0.290 0.000 2.440 542 K HA 0.029 4.348 4.320 -0.002 0.000 0.270 542 K C -0.705 175.679 176.600 -0.360 0.000 0.980 542 K CA 0.390 56.558 56.287 -0.198 0.000 0.953 542 K CB 0.306 32.839 32.500 0.056 0.000 0.925 542 K HN 0.301 nan 8.250 nan 0.000 0.497 543 F N 1.608 121.559 119.950 0.001 0.000 2.410 543 F HA 0.116 4.642 4.527 -0.002 0.000 0.349 543 F C 0.670 176.495 175.800 0.041 0.000 1.117 543 F CA -0.645 57.340 58.000 -0.025 0.000 1.104 543 F CB 1.139 40.080 39.000 -0.099 0.000 1.122 543 F HN 0.167 nan 8.300 nan 0.000 0.483 544 Q N 4.443 124.335 119.800 0.153 0.000 2.337 544 Q HA 0.465 4.804 4.340 -0.002 0.000 0.255 544 Q C -0.174 175.868 176.000 0.071 0.000 0.997 544 Q CA -0.233 55.634 55.803 0.106 0.000 0.925 544 Q CB 1.539 30.296 28.738 0.032 0.000 1.212 544 Q HN 0.653 nan 8.270 nan 0.000 0.436 545 V N -0.185 119.753 119.914 0.039 0.000 3.112 545 V HA 0.595 4.714 4.120 -0.002 0.000 0.310 545 V C -1.472 174.552 176.094 -0.116 0.000 1.364 545 V CA -1.139 61.194 62.300 0.055 0.000 1.058 545 V CB 1.554 33.519 31.823 0.236 0.000 1.079 545 V HN 0.490 nan 8.190 nan 0.000 0.463 546 Y N 0.445 120.987 120.300 0.403 0.000 2.331 546 Y HA 0.644 5.193 4.550 -0.002 0.000 0.338 546 Y C -0.511 175.588 175.900 0.332 0.000 0.992 546 Y CA -0.504 57.808 58.100 0.353 0.000 1.121 546 Y CB 1.331 40.025 38.460 0.390 0.000 1.184 546 Y HN 0.713 nan 8.280 nan 0.000 0.469 547 Y N 4.237 124.656 120.300 0.198 0.000 2.365 547 Y HA 0.271 4.820 4.550 -0.002 0.000 0.340 547 Y C 0.265 176.069 175.900 -0.159 0.000 1.016 547 Y CA -1.164 56.906 58.100 -0.049 0.000 1.196 547 Y CB 0.625 39.068 38.460 -0.029 0.000 1.167 547 Y HN 0.729 nan 8.280 nan 0.000 0.509 548 L N 5.304 126.195 121.223 -0.553 0.000 2.509 548 L HA 0.287 4.626 4.340 -0.002 0.000 0.222 548 L C 1.195 177.615 176.870 -0.751 0.000 1.123 548 L CA 0.641 55.109 54.840 -0.619 0.000 0.856 548 L CB -0.638 41.082 42.059 -0.566 0.000 0.985 548 L HN 0.957 nan 8.230 nan 0.000 0.456 549 G N 1.033 108.985 108.800 -1.414 0.000 2.422 549 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.607 549 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.607 549 G C -1.251 173.136 174.900 -0.856 0.000 1.270 549 G CA -0.327 44.048 45.100 -1.209 0.000 0.992 549 G HN 0.448 nan 8.290 nan 0.000 0.499 550 N N -1.746 116.641 118.700 -0.521 0.000 2.229 550 N HA 0.819 5.559 4.740 -0.002 0.000 0.298 550 N C -0.510 174.808 175.510 -0.321 0.000 1.114 550 N CA -0.211 52.557 53.050 -0.471 0.000 0.776 550 N CB 2.628 40.721 38.487 -0.657 0.000 1.501 550 N HN 1.839 nan 8.380 nan 0.000 0.474 551 V N -3.349 116.397 119.914 -0.280 0.000 3.049 551 V HA 0.768 4.887 4.120 -0.002 0.000 0.309 551 V C -2.782 173.231 176.094 -0.134 0.000 1.148 551 V CA -2.191 60.004 62.300 -0.175 0.000 0.990 551 V CB 1.867 33.605 31.823 -0.141 0.000 1.039 551 V HN 0.729 nan 8.190 nan 0.000 0.430 552 P HA 0.366 nan 4.420 nan 0.000 0.271 552 P C -0.458 176.832 177.300 -0.018 0.000 1.216 552 P CA 0.130 63.206 63.100 -0.040 0.000 0.776 552 P CB 1.407 33.088 31.700 -0.032 0.000 0.881 553 V N -1.534 118.401 119.914 0.035 0.000 3.102 553 V HA 0.764 4.883 4.120 -0.002 0.000 0.312 553 V C 0.992 177.147 176.094 0.102 0.000 1.135 553 V CA -0.451 61.871 62.300 0.036 0.000 1.022 553 V CB 1.168 32.994 31.823 0.005 0.000 1.056 553 V HN 0.467 nan 8.190 nan 0.000 0.436 554 A N 0.871 123.720 122.820 0.047 0.000 2.072 554 A HA 0.355 4.674 4.320 -0.002 0.000 0.216 554 A C 0.940 178.556 177.584 0.054 0.000 1.156 554 A CA 0.733 52.812 52.037 0.071 0.000 0.701 554 A CB -0.171 18.838 19.000 0.015 0.000 0.816 554 A HN 0.842 nan 8.150 nan 0.000 0.458 555 K N -1.065 119.254 120.400 -0.134 0.000 2.435 555 K HA 0.355 4.674 4.320 -0.002 0.000 0.251 555 K C -2.384 173.738 176.600 -0.795 0.000 0.954 555 K CA -1.899 54.151 56.287 -0.394 0.000 0.820 555 K CB 2.375 34.707 32.500 -0.280 0.000 1.292 555 K HN -0.188 nan 8.250 nan 0.000 0.436 556 P HA -0.071 nan 4.420 nan 0.000 0.229 556 P C 0.205 177.242 177.300 -0.438 0.000 1.160 556 P CA 0.715 63.217 63.100 -0.997 0.000 0.777 556 P CB 0.180 31.417 31.700 -0.771 0.000 0.814 557 V N -5.137 114.477 119.914 -0.500 0.000 3.114 557 V HA 0.958 5.077 4.120 -0.002 0.000 0.308 557 V C -0.661 174.875 176.094 -0.931 0.000 1.168 557 V CA -0.524 61.307 62.300 -0.782 0.000 1.015 557 V CB 1.447 32.935 31.823 -0.558 0.000 1.050 557 V HN 0.279 nan 8.190 nan 0.000 0.433 558 G N 0.694 108.501 108.800 -1.655 0.000 2.801 558 G HA2 0.318 4.277 3.960 -0.002 0.000 0.648 558 G HA3 0.318 4.277 3.960 -0.002 0.000 0.648 558 G C -0.125 174.506 174.900 -0.449 0.000 1.415 558 G CA 0.278 44.888 45.100 -0.816 0.000 0.887 558 G HN 2.143 nan 8.290 nan 0.000 0.627 559 V N -0.449 119.424 119.914 -0.068 0.000 2.594 559 V HA -0.050 4.069 4.120 -0.002 0.000 0.253 559 V C 2.413 178.524 176.094 0.028 0.000 1.069 559 V CA 2.561 64.940 62.300 0.132 0.000 1.082 559 V CB -0.474 31.445 31.823 0.160 0.000 0.680 559 V HN 0.867 nan 8.190 nan 0.000 0.469 560 D N 1.205 121.583 120.400 -0.036 0.000 2.117 560 D HA -0.159 4.480 4.640 -0.002 0.000 0.197 560 D C 2.093 178.366 176.300 -0.045 0.000 0.987 560 D CA 1.747 55.725 54.000 -0.036 0.000 0.829 560 D CB -0.825 39.944 40.800 -0.051 0.000 0.961 560 D HN 0.435 nan 8.370 nan 0.000 0.460 561 V N 1.701 121.563 119.914 -0.086 0.000 2.261 561 V HA -0.247 3.872 4.120 -0.002 0.000 0.246 561 V C 2.803 178.872 176.094 -0.042 0.000 1.047 561 V CA 2.042 64.291 62.300 -0.085 0.000 1.015 561 V CB -0.730 31.002 31.823 -0.151 0.000 0.642 561 V HN 0.310 nan 8.190 nan 0.000 0.446 562 I N -0.665 119.904 120.570 -0.001 0.000 2.315 562 I HA -0.135 4.034 4.170 -0.002 0.000 0.248 562 I C 2.056 178.178 176.117 0.009 0.000 1.117 562 I CA 1.835 63.148 61.300 0.022 0.000 1.404 562 I CB -0.865 37.188 38.000 0.089 0.000 1.071 562 I HN 0.164 nan 8.210 nan 0.000 0.419 563 N N 1.685 120.398 118.700 0.021 0.000 2.244 563 N HA -0.070 4.669 4.740 -0.002 0.000 0.183 563 N C 1.950 177.464 175.510 0.006 0.000 1.016 563 N CA 1.545 54.608 53.050 0.021 0.000 0.866 563 N CB -0.453 38.052 38.487 0.030 0.000 0.980 563 N HN 0.651 nan 8.380 nan 0.000 0.430 564 G N 0.740 109.535 108.800 -0.008 0.000 2.402 564 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.216 564 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.216 564 G C 1.690 176.575 174.900 -0.024 0.000 1.162 564 G CA 0.963 46.054 45.100 -0.015 0.000 0.777 564 G HN 0.395 nan 8.290 nan 0.000 0.539 565 A N 0.700 123.498 122.820 -0.035 0.000 1.877 565 A HA 0.062 4.381 4.320 -0.002 0.000 0.216 565 A C 2.448 179.997 177.584 -0.058 0.000 1.186 565 A CA 1.341 53.344 52.037 -0.057 0.000 0.620 565 A CB -0.489 18.466 19.000 -0.076 0.000 0.822 565 A HN 0.345 nan 8.150 nan 0.000 0.443 566 L N -0.725 120.476 121.223 -0.038 0.000 2.012 566 L HA -0.251 4.088 4.340 -0.002 0.000 0.210 566 L C 2.676 179.548 176.870 0.003 0.000 1.073 566 L CA 1.943 56.772 54.840 -0.019 0.000 0.748 566 L CB -0.664 41.407 42.059 0.021 0.000 0.891 566 L HN 0.480 nan 8.230 nan 0.000 0.431 567 E N -0.453 119.755 120.200 0.013 0.000 2.058 567 E HA -0.189 4.160 4.350 -0.002 0.000 0.194 567 E C 2.312 178.916 176.600 0.007 0.000 0.997 567 E CA 1.526 57.939 56.400 0.022 0.000 0.801 567 E CB -0.063 29.650 29.700 0.021 0.000 0.746 567 E HN 0.370 nan 8.360 nan 0.000 0.450 568 S N 0.544 116.236 115.700 -0.012 0.000 2.351 568 S HA -0.168 4.301 4.470 -0.002 0.000 0.220 568 S C 2.165 176.749 174.600 -0.027 0.000 1.035 568 S CA 1.057 59.244 58.200 -0.022 0.000 1.031 568 S CB -0.449 62.731 63.200 -0.035 0.000 0.928 568 S HN 0.142 nan 8.310 nan 0.000 0.433 569 V N 2.189 122.074 119.914 -0.048 0.000 2.332 569 V HA -0.152 3.967 4.120 -0.002 0.000 0.248 569 V C 1.982 178.070 176.094 -0.009 0.000 1.055 569 V CA 1.670 63.934 62.300 -0.061 0.000 1.038 569 V CB -0.505 31.238 31.823 -0.133 0.000 0.651 569 V HN 0.457 nan 8.190 nan 0.000 0.450 570 L N 0.553 121.785 121.223 0.015 0.000 2.141 570 L HA -0.107 4.232 4.340 -0.002 0.000 0.209 570 L C 2.642 179.553 176.870 0.067 0.000 1.094 570 L CA 1.746 56.636 54.840 0.082 0.000 0.763 570 L CB -0.653 41.467 42.059 0.103 0.000 0.908 570 L HN 0.588 nan 8.230 nan 0.000 0.437 571 S N -1.370 114.350 115.700 0.032 0.000 2.481 571 S HA -0.084 4.385 4.470 -0.002 0.000 0.231 571 S C 1.665 176.269 174.600 0.007 0.000 0.996 571 S CA 0.742 58.952 58.200 0.016 0.000 0.942 571 S CB -0.189 63.016 63.200 0.007 0.000 0.768 571 S HN 0.468 nan 8.310 nan 0.000 0.520 572 S N 0.653 116.359 115.700 0.009 0.000 2.663 572 S HA 0.454 4.923 4.470 -0.002 0.000 0.243 572 S C 0.237 174.844 174.600 0.011 0.000 1.009 572 S CA -0.089 58.110 58.200 -0.000 0.000 0.988 572 S CB -0.059 63.134 63.200 -0.013 0.000 0.896 572 S HN 0.662 nan 8.310 nan 0.000 0.502 573 S N 0.886 116.611 115.700 0.042 0.000 2.588 573 S HA 0.814 5.283 4.470 -0.002 0.000 0.275 573 S C -0.613 174.004 174.600 0.028 0.000 1.130 573 S CA -0.515 57.730 58.200 0.075 0.000 0.855 573 S CB 1.633 64.944 63.200 0.186 0.000 1.116 573 S HN 0.588 nan 8.310 nan 0.000 0.472 574 S N 0.802 116.448 115.700 -0.089 0.000 2.568 574 S HA 0.531 5.000 4.470 -0.002 0.000 0.302 574 S C 0.728 174.898 174.600 -0.717 0.000 1.082 574 S CA -1.187 56.832 58.200 -0.302 0.000 1.009 574 S CB 1.451 64.510 63.200 -0.235 0.000 1.069 574 S HN 0.759 nan 8.310 nan 0.000 0.500 575 R N 0.695 120.522 120.500 -1.122 0.000 2.211 575 R HA -0.124 4.215 4.340 -0.002 0.000 0.240 575 R C 1.228 176.904 176.300 -1.040 0.000 1.144 575 R CA 1.623 56.604 56.100 -1.865 0.000 0.992 575 R CB -0.271 29.122 30.300 -1.511 0.000 0.869 575 R HN 0.753 nan 8.270 nan 0.000 0.462 576 E N 0.250 120.111 120.200 -0.566 0.000 2.371 576 E HA -0.084 4.265 4.350 -0.002 0.000 0.194 576 E C 1.633 178.150 176.600 -0.139 0.000 1.012 576 E CA 0.404 56.637 56.400 -0.278 0.000 0.860 576 E CB 0.296 29.882 29.700 -0.189 0.000 0.811 576 E HN 0.358 nan 8.360 nan 0.000 0.502 577 Q N -0.434 119.276 119.800 -0.149 0.000 2.378 577 Q HA -0.074 4.266 4.340 -0.002 0.000 0.205 577 Q C -0.140 175.972 176.000 0.187 0.000 0.954 577 Q CA 0.248 56.065 55.803 0.022 0.000 0.901 577 Q CB 0.103 28.865 28.738 0.040 0.000 0.981 577 Q HN 0.216 nan 8.270 nan 0.000 0.483 578 W N 1.807 123.082 121.300 -0.040 0.000 2.181 578 W HA 0.086 4.746 4.660 -0.000 0.000 0.335 578 W C 0.188 176.797 176.519 0.151 0.000 1.310 578 W CA -0.503 56.857 57.345 0.024 0.000 1.226 578 W CB 0.062 29.500 29.460 -0.036 0.000 1.155 578 W HN -0.241 nan 8.180 nan 0.000 0.565 579 T N 5.943 120.726 114.554 0.381 0.000 2.762 579 T HA 0.212 4.561 4.350 -0.002 0.000 0.303 579 T C -2.191 172.651 174.700 0.237 0.000 0.977 579 T CA -1.312 60.916 62.100 0.214 0.000 0.961 579 T CB 0.696 69.608 68.868 0.073 0.000 0.944 579 T HN 0.005 nan 8.240 nan 0.000 0.481 580 P HA 0.201 nan 4.420 nan 0.000 0.267 580 P C -0.441 176.867 177.300 0.012 0.000 1.205 580 P CA -0.034 63.101 63.100 0.059 0.000 0.765 580 P CB 0.711 32.504 31.700 0.155 0.000 0.828 581 S N 1.975 117.690 115.700 0.025 0.000 2.661 581 S HA 0.677 5.146 4.470 -0.002 0.000 0.268 581 S C -1.250 173.426 174.600 0.126 0.000 1.162 581 S CA -0.893 57.324 58.200 0.029 0.000 0.817 581 S CB 1.286 64.483 63.200 -0.004 0.000 1.141 581 S HN 0.733 nan 8.310 nan 0.000 0.477 582 H N -1.906 117.207 119.070 0.071 0.000 2.895 582 H HA 0.825 5.380 4.556 -0.002 0.000 0.373 582 H C -1.440 173.932 175.328 0.072 0.000 1.174 582 H CA -1.307 54.783 56.048 0.070 0.000 1.144 582 H CB 1.394 31.177 29.762 0.035 0.000 1.793 582 H HN 0.514 nan 8.280 nan 0.000 0.551 583 V N 1.689 121.705 119.914 0.171 0.000 2.370 583 V HA 0.341 4.460 4.120 -0.002 0.000 0.283 583 V C 0.083 176.282 176.094 0.175 0.000 1.023 583 V CA -0.602 61.751 62.300 0.089 0.000 0.857 583 V CB 1.324 33.101 31.823 -0.077 0.000 0.985 583 V HN 0.883 nan 8.190 nan 0.000 0.443 584 S N 4.605 120.361 115.700 0.093 0.000 2.438 584 S HA 0.546 5.015 4.470 -0.002 0.000 0.293 584 S C -0.539 174.089 174.600 0.047 0.000 1.141 584 S CA -0.492 57.756 58.200 0.079 0.000 1.080 584 S CB 0.978 64.213 63.200 0.057 0.000 0.978 584 S HN 0.492 nan 8.310 nan 0.000 0.479 585 V N 5.208 125.164 119.914 0.070 0.000 2.333 585 V HA 0.713 4.832 4.120 -0.002 0.000 0.274 585 V C 0.576 176.673 176.094 0.006 0.000 1.028 585 V CA -0.401 61.915 62.300 0.026 0.000 0.851 585 V CB 0.362 32.224 31.823 0.065 0.000 1.000 585 V HN 1.002 nan 8.190 nan 0.000 0.456 586 A N 7.082 129.892 122.820 -0.016 0.000 2.346 586 A HA 0.896 5.215 4.320 -0.002 0.000 0.313 586 A C -1.605 175.963 177.584 -0.026 0.000 1.140 586 A CA -1.737 50.291 52.037 -0.017 0.000 0.826 586 A CB 1.254 20.247 19.000 -0.012 0.000 1.332 586 A HN 0.542 nan 8.150 nan 0.000 0.457 587 P HA -0.180 nan 4.420 nan 0.000 0.216 587 P C 1.053 178.334 177.300 -0.032 0.000 1.154 587 P CA 2.691 65.775 63.100 -0.026 0.000 0.865 587 P CB 0.185 31.872 31.700 -0.022 0.000 0.789 588 A N -1.716 121.086 122.820 -0.030 0.000 2.259 588 A HA 0.283 4.602 4.320 -0.002 0.000 0.213 588 A C 0.897 178.461 177.584 -0.034 0.000 1.209 588 A CA 0.948 52.965 52.037 -0.033 0.000 0.910 588 A CB -0.154 18.832 19.000 -0.024 0.000 0.946 588 A HN 0.363 nan 8.150 nan 0.000 0.497 589 T N -2.012 112.522 114.554 -0.033 0.000 2.900 589 T HA 0.671 5.020 4.350 -0.002 0.000 0.303 589 T C -0.950 173.717 174.700 -0.056 0.000 1.142 589 T CA -0.673 61.408 62.100 -0.032 0.000 1.007 589 T CB 1.178 70.042 68.868 -0.006 0.000 1.156 589 T HN 0.125 nan 8.240 nan 0.000 0.490 590 L N 1.990 123.163 121.223 -0.083 0.000 2.307 590 L HA 0.644 4.983 4.340 -0.002 0.000 0.284 590 L C -0.181 176.665 176.870 -0.041 0.000 1.023 590 L CA -0.845 53.937 54.840 -0.097 0.000 0.810 590 L CB 1.861 43.785 42.059 -0.224 0.000 1.231 590 L HN 0.790 nan 8.230 nan 0.000 0.423 591 T N 3.746 118.288 114.554 -0.021 0.000 2.807 591 T HA 0.591 4.940 4.350 -0.002 0.000 0.279 591 T C -0.133 174.555 174.700 -0.020 0.000 0.993 591 T CA -0.332 61.762 62.100 -0.010 0.000 0.970 591 T CB 1.703 70.572 68.868 -0.000 0.000 0.950 591 T HN 0.287 nan 8.240 nan 0.000 0.441 592 I N 4.149 124.694 120.570 -0.042 0.000 2.312 592 I HA 0.421 4.590 4.170 -0.002 0.000 0.290 592 I C -0.698 175.336 176.117 -0.138 0.000 1.008 592 I CA -0.645 60.600 61.300 -0.092 0.000 1.226 592 I CB 0.772 38.650 38.000 -0.202 0.000 1.371 592 I HN 0.330 nan 8.210 nan 0.000 0.468 593 L N 5.315 126.398 121.223 -0.232 0.000 2.365 593 L HA 0.482 4.821 4.340 -0.002 0.000 0.273 593 L C 0.215 176.864 176.870 -0.367 0.000 1.000 593 L CA -0.918 53.738 54.840 -0.307 0.000 0.819 593 L CB 1.302 43.122 42.059 -0.398 0.000 1.284 593 L HN 0.479 nan 8.230 nan 0.000 0.418 594 H N 2.005 120.970 119.070 -0.176 0.000 2.929 594 H HA -0.032 4.523 4.556 -0.002 0.000 0.358 594 H C 0.593 175.943 175.328 0.036 0.000 1.111 594 H CA 0.800 56.825 56.048 -0.037 0.000 1.409 594 H CB 1.220 31.004 29.762 0.036 0.000 1.373 594 H HN 0.712 nan 8.280 nan 0.000 0.610 595 Q N 1.825 121.941 119.800 0.526 0.000 2.084 595 Q HA -0.204 4.135 4.340 -0.002 0.000 0.202 595 Q C 1.309 177.535 176.000 0.377 0.000 0.978 595 Q CA 2.011 58.077 55.803 0.439 0.000 0.844 595 Q CB 0.344 29.263 28.738 0.301 0.000 0.898 595 Q HN 0.664 nan 8.270 nan 0.000 0.426 596 Q N -1.156 118.800 119.800 0.261 0.000 2.580 596 Q HA -0.023 4.316 4.340 -0.002 0.000 0.239 596 Q C 1.810 177.884 176.000 0.123 0.000 0.873 596 Q CA 1.699 57.586 55.803 0.140 0.000 0.951 596 Q CB -0.211 28.577 28.738 0.083 0.000 1.172 596 Q HN 0.370 nan 8.270 nan 0.000 0.616 597 T N -0.708 113.899 114.554 0.087 0.000 2.803 597 T HA -0.162 4.187 4.350 -0.002 0.000 0.269 597 T C 0.400 175.159 174.700 0.099 0.000 1.052 597 T CA 1.337 63.463 62.100 0.043 0.000 1.136 597 T CB -0.353 68.479 68.868 -0.060 0.000 0.864 597 T HN 0.556 nan 8.240 nan 0.000 0.467 598 E N 0.265 120.579 120.200 0.190 0.000 3.170 598 E HA -0.213 4.136 4.350 -0.002 0.000 0.284 598 E C 0.466 177.117 176.600 0.086 0.000 0.967 598 E CA 0.268 56.781 56.400 0.187 0.000 0.919 598 E CB -2.393 27.451 29.700 0.240 0.000 1.469 598 E HN 0.940 nan 8.360 nan 0.000 0.444 599 A N 0.794 123.663 122.820 0.082 0.000 2.561 599 A HA 0.218 4.537 4.320 -0.002 0.000 0.234 599 A C 0.763 178.379 177.584 0.053 0.000 1.055 599 A CA 0.220 52.299 52.037 0.070 0.000 0.756 599 A CB 0.492 19.544 19.000 0.085 0.000 0.986 599 A HN 0.122 nan 8.150 nan 0.000 0.505 600 V N 4.253 124.191 119.914 0.040 0.000 2.439 600 V HA 0.068 4.187 4.120 -0.002 0.000 0.271 600 V C 1.036 177.151 176.094 0.036 0.000 1.040 600 V CA 0.347 62.659 62.300 0.021 0.000 1.002 600 V CB 0.343 32.182 31.823 0.026 0.000 1.000 600 V HN 0.787 nan 8.190 nan 0.000 0.477 601 L N 4.256 125.483 121.223 0.006 0.000 2.513 601 L HA 0.525 4.864 4.340 -0.002 0.000 0.222 601 L C 1.049 177.934 176.870 0.025 0.000 1.096 601 L CA 0.601 55.457 54.840 0.027 0.000 0.857 601 L CB 0.026 42.082 42.059 -0.005 0.000 1.026 601 L HN 0.781 nan 8.230 nan 0.000 0.469 602 G N -0.301 108.491 108.800 -0.013 0.000 2.616 602 G HA2 0.459 4.418 3.960 -0.002 0.000 0.294 602 G HA3 0.459 4.418 3.960 -0.002 0.000 0.294 602 G C -2.002 172.906 174.900 0.013 0.000 1.489 602 G CA -0.364 44.754 45.100 0.030 0.000 0.836 602 G HN -0.124 nan 8.290 nan 0.000 0.527 603 E N -0.713 119.511 120.200 0.040 0.000 2.314 603 E HA 0.631 4.980 4.350 -0.002 0.000 0.272 603 E C -1.424 175.211 176.600 0.059 0.000 0.884 603 E CA -0.685 55.737 56.400 0.035 0.000 0.753 603 E CB 2.226 31.948 29.700 0.038 0.000 1.213 603 E HN 0.614 nan 8.360 nan 0.000 0.432 604 C N 3.246 122.575 119.300 0.049 0.000 2.516 604 C HA 0.455 4.914 4.460 -0.002 0.000 0.338 604 C C -0.333 174.694 174.990 0.063 0.000 1.132 604 C CA -0.834 58.236 59.018 0.087 0.000 1.310 604 C CB 1.034 28.825 27.740 0.084 0.000 1.898 604 C HN 0.753 nan 8.230 nan 0.000 0.452 605 R N 1.802 122.385 120.500 0.138 0.000 2.389 605 R HA 0.263 4.602 4.340 -0.002 0.000 0.295 605 R C 1.045 177.360 176.300 0.025 0.000 1.075 605 R CA -0.252 55.900 56.100 0.086 0.000 1.005 605 R CB 0.840 31.230 30.300 0.150 0.000 0.987 605 R HN 0.665 nan 8.270 nan 0.000 0.452 606 V N 4.404 124.289 119.914 -0.049 0.000 2.324 606 V HA -0.324 3.795 4.120 -0.002 0.000 0.250 606 V C 2.475 178.519 176.094 -0.084 0.000 1.060 606 V CA 2.303 64.559 62.300 -0.073 0.000 1.042 606 V CB -0.691 31.087 31.823 -0.076 0.000 0.650 606 V HN 0.795 nan 8.190 nan 0.000 0.450 607 R N -0.421 119.967 120.500 -0.187 0.000 2.193 607 R HA -0.135 4.204 4.340 -0.002 0.000 0.229 607 R C 1.607 177.691 176.300 -0.360 0.000 1.110 607 R CA 1.846 57.752 56.100 -0.323 0.000 0.988 607 R CB -0.434 29.558 30.300 -0.514 0.000 0.871 607 R HN 0.450 nan 8.270 nan 0.000 0.458 608 F N 0.857 120.851 119.950 0.073 0.000 2.664 608 F HA 0.317 4.843 4.527 -0.002 0.000 0.303 608 F C 0.576 176.467 175.800 0.151 0.000 1.092 608 F CA -0.840 57.225 58.000 0.109 0.000 1.305 608 F CB 0.293 39.355 39.000 0.103 0.000 1.054 608 F HN -0.073 nan 8.300 nan 0.000 0.565 609 L N 1.018 122.380 121.223 0.232 0.000 2.342 609 L HA 0.165 4.504 4.340 -0.002 0.000 0.285 609 L C 1.376 178.367 176.870 0.200 0.000 1.095 609 L CA -0.031 54.942 54.840 0.221 0.000 0.843 609 L CB 0.556 42.652 42.059 0.062 0.000 1.201 609 L HN 0.184 nan 8.230 nan 0.000 0.445 610 S N 4.672 120.529 115.700 0.262 0.000 2.458 610 S HA 0.119 4.588 4.470 -0.002 0.000 0.223 610 S C 0.140 174.895 174.600 0.258 0.000 1.019 610 S CA -0.057 58.273 58.200 0.217 0.000 0.937 610 S CB 0.079 63.395 63.200 0.193 0.000 0.788 610 S HN 0.509 nan 8.310 nan 0.000 0.511 611 F N 0.928 120.924 119.950 0.077 0.000 2.665 611 F HA 0.611 5.137 4.527 -0.002 0.000 0.308 611 F C -2.120 173.725 175.800 0.075 0.000 1.112 611 F CA -1.575 56.449 58.000 0.040 0.000 0.972 611 F CB 1.473 40.467 39.000 -0.009 0.000 1.295 611 F HN 0.155 nan 8.300 nan 0.000 0.440 612 L N 2.392 123.197 121.223 -0.696 0.000 2.409 612 L HA 1.136 5.475 4.340 -0.002 0.000 0.255 612 L C -1.333 175.076 176.870 -0.769 0.000 1.027 612 L CA -0.839 53.704 54.840 -0.496 0.000 0.834 612 L CB 1.649 43.639 42.059 -0.116 0.000 1.426 612 L HN 1.033 nan 8.230 nan 0.000 0.411 613 A N 0.263 122.845 122.820 -0.397 0.000 2.586 613 A HA 0.753 5.072 4.320 -0.002 0.000 0.291 613 A C -1.658 175.940 177.584 0.022 0.000 1.062 613 A CA -0.554 51.374 52.037 -0.181 0.000 0.666 613 A CB 1.167 20.103 19.000 -0.106 0.000 1.281 613 A HN 0.730 nan 8.150 nan 0.000 0.421 614 V N 1.014 120.983 119.914 0.092 0.000 2.532 614 V HA 0.647 4.766 4.120 -0.002 0.000 0.295 614 V C 1.230 177.361 176.094 0.063 0.000 1.041 614 V CA 0.356 62.733 62.300 0.128 0.000 0.926 614 V CB 1.593 33.462 31.823 0.077 0.000 0.992 614 V HN 1.407 nan 8.190 nan 0.000 0.457 615 G N 2.883 111.718 108.800 0.057 0.000 2.621 615 G HA2 0.263 4.222 3.960 -0.002 0.000 0.271 615 G HA3 0.263 4.222 3.960 -0.002 0.000 0.271 615 G C 0.756 175.681 174.900 0.041 0.000 1.236 615 G CA -0.482 44.647 45.100 0.049 0.000 0.958 615 G HN 0.576 nan 8.290 nan 0.000 0.512 616 R N -0.320 120.209 120.500 0.048 0.000 2.120 616 R HA -0.034 4.305 4.340 -0.002 0.000 0.234 616 R C 0.605 176.935 176.300 0.049 0.000 1.123 616 R CA 0.441 56.569 56.100 0.045 0.000 0.975 616 R CB -0.429 29.900 30.300 0.049 0.000 0.866 616 R HN 0.556 nan 8.270 nan 0.000 0.446 617 D N 1.020 121.461 120.400 0.068 0.000 2.317 617 D HA -0.001 4.639 4.640 -0.002 0.000 0.252 617 D C 1.424 177.716 176.300 -0.013 0.000 1.174 617 D CA -0.077 53.969 54.000 0.078 0.000 0.866 617 D CB 1.714 42.612 40.800 0.164 0.000 1.127 617 D HN -0.084 nan 8.370 nan 0.000 0.467 618 V N 2.805 122.678 119.914 -0.068 0.000 3.078 618 V HA -0.172 3.947 4.120 -0.002 0.000 0.265 618 V C 1.333 177.230 176.094 -0.329 0.000 1.122 618 V CA 1.319 63.510 62.300 -0.183 0.000 1.141 618 V CB -1.108 30.581 31.823 -0.223 0.000 0.735 618 V HN 0.498 nan 8.190 nan 0.000 0.498 619 H N 1.746 120.553 119.070 -0.438 0.000 2.502 619 H HA 0.119 4.674 4.556 -0.001 0.000 0.283 619 H C 1.367 176.332 175.328 -0.605 0.000 1.015 619 H CA 1.059 56.639 56.048 -0.781 0.000 1.298 619 H CB -0.376 28.281 29.762 -1.841 0.000 1.411 619 H HN 0.705 nan 8.280 nan 0.000 0.556 620 T N -1.468 112.940 114.554 -0.242 0.000 2.856 620 T HA 0.340 4.689 4.350 -0.002 0.000 0.292 620 T C -0.524 174.267 174.700 0.151 0.000 0.980 620 T CA -0.752 61.338 62.100 -0.017 0.000 1.091 620 T CB 1.151 70.051 68.868 0.053 0.000 0.936 620 T HN 0.106 nan 8.240 nan 0.000 0.503 621 F N 1.694 121.693 119.950 0.081 0.000 2.565 621 F HA 0.742 5.268 4.527 -0.002 0.000 0.313 621 F C -0.853 175.098 175.800 0.252 0.000 1.091 621 F CA -1.101 56.975 58.000 0.126 0.000 0.915 621 F CB 1.617 40.672 39.000 0.092 0.000 1.208 621 F HN 1.038 nan 8.300 nan 0.000 0.453 622 A N 4.984 127.459 122.820 -0.576 0.000 2.498 622 A HA 0.830 5.149 4.320 -0.002 0.000 0.298 622 A C -1.927 175.316 177.584 -0.569 0.000 1.075 622 A CA -0.538 51.241 52.037 -0.430 0.000 0.714 622 A CB 1.090 19.977 19.000 -0.188 0.000 1.299 622 A HN 0.920 nan 8.150 nan 0.000 0.407 623 F N -0.396 119.397 119.950 -0.262 0.000 2.588 623 F HA 0.866 5.392 4.527 -0.001 0.000 0.314 623 F C -0.995 174.867 175.800 0.103 0.000 1.069 623 F CA -1.306 56.622 58.000 -0.119 0.000 0.931 623 F CB 1.212 40.170 39.000 -0.070 0.000 1.260 623 F HN 0.369 nan 8.300 nan 0.000 0.465 624 I N 4.132 124.900 120.570 0.331 0.000 2.377 624 I HA 0.357 4.526 4.170 -0.002 0.000 0.293 624 I C -0.527 175.846 176.117 0.426 0.000 0.987 624 I CA -0.737 60.733 61.300 0.283 0.000 1.185 624 I CB 1.690 39.817 38.000 0.210 0.000 1.341 624 I HN 0.482 nan 8.210 nan 0.000 0.455 625 M N 4.496 124.356 119.600 0.434 0.000 2.404 625 M HA 0.443 4.922 4.480 -0.002 0.000 0.338 625 M C -0.107 176.447 176.300 0.423 0.000 1.150 625 M CA -0.703 54.867 55.300 0.450 0.000 1.016 625 M CB 1.770 34.648 32.600 0.463 0.000 1.672 625 M HN 0.602 nan 8.290 nan 0.000 0.448 626 A N 2.239 125.304 122.820 0.408 0.000 2.437 626 A HA 0.542 4.861 4.320 -0.002 0.000 0.303 626 A C 1.122 178.696 177.584 -0.018 0.000 1.324 626 A CA 0.077 52.234 52.037 0.201 0.000 0.983 626 A CB -0.219 18.932 19.000 0.251 0.000 1.142 626 A HN 0.999 nan 8.150 nan 0.000 0.541 627 A N 2.748 125.520 122.820 -0.079 0.000 2.015 627 A HA 0.414 4.733 4.320 -0.002 0.000 0.219 627 A C 1.265 178.720 177.584 -0.214 0.000 1.163 627 A CA 1.621 53.597 52.037 -0.101 0.000 0.646 627 A CB -0.191 18.772 19.000 -0.062 0.000 0.806 627 A HN 1.531 nan 8.150 nan 0.000 0.448 628 G N -3.153 105.482 108.800 -0.276 0.000 2.721 628 G HA2 0.456 4.415 3.960 -0.002 0.000 0.296 628 G HA3 0.456 4.415 3.960 -0.002 0.000 0.296 628 G C -2.369 172.352 174.900 -0.297 0.000 1.383 628 G CA -0.257 44.674 45.100 -0.281 0.000 0.788 628 G HN -0.133 nan 8.290 nan 0.000 0.500 629 P HA -0.004 nan 4.420 nan 0.000 0.216 629 P C 1.021 178.205 177.300 -0.194 0.000 1.154 629 P CA 2.308 65.322 63.100 -0.144 0.000 0.865 629 P CB 0.296 31.945 31.700 -0.084 0.000 0.789 630 A N -2.077 120.590 122.820 -0.255 0.000 2.749 630 A HA 0.478 4.797 4.320 -0.002 0.000 0.299 630 A C 0.212 177.501 177.584 -0.491 0.000 1.105 630 A CA 0.021 51.886 52.037 -0.287 0.000 0.987 630 A CB -0.013 18.925 19.000 -0.103 0.000 1.180 630 A HN 0.034 nan 8.150 nan 0.000 0.528 631 S N -0.073 115.121 115.700 -0.842 0.000 2.736 631 S HA 0.731 5.200 4.470 -0.002 0.000 0.285 631 S C -1.529 172.600 174.600 -0.784 0.000 1.163 631 S CA -0.319 57.513 58.200 -0.612 0.000 1.025 631 S CB 0.184 63.192 63.200 -0.320 0.000 1.030 631 S HN 0.235 nan 8.310 nan 0.000 0.486 632 F N 2.510 122.456 119.950 -0.007 0.000 2.508 632 F HA 0.679 5.205 4.527 -0.002 0.000 0.325 632 F C 0.396 176.188 175.800 -0.014 0.000 1.090 632 F CA -0.918 57.086 58.000 0.007 0.000 0.945 632 F CB 1.499 40.504 39.000 0.009 0.000 1.156 632 F HN 0.539 nan 8.300 nan 0.000 0.463 633 C N 3.158 122.566 119.300 0.180 0.000 2.441 633 C HA 0.731 5.190 4.460 -0.002 0.000 0.318 633 C C -0.688 174.290 174.990 -0.019 0.000 1.222 633 C CA -0.928 58.103 59.018 0.022 0.000 1.474 633 C CB 0.145 27.882 27.740 -0.006 0.000 2.125 633 C HN 1.024 nan 8.230 nan 0.000 0.479 634 C N 7.483 126.691 119.300 -0.152 0.000 2.281 634 C HA 0.599 5.058 4.460 -0.002 0.000 0.325 634 C C -0.174 174.569 174.990 -0.412 0.000 1.282 634 C CA -0.262 58.638 59.018 -0.196 0.000 1.640 634 C CB -0.615 27.050 27.740 -0.125 0.000 2.288 634 C HN 0.964 nan 8.230 nan 0.000 0.507 635 H N 5.737 124.507 119.070 -0.500 0.000 2.473 635 H HA 0.493 5.048 4.556 -0.002 0.000 0.327 635 H C -0.406 174.587 175.328 -0.558 0.000 1.105 635 H CA 0.003 55.719 56.048 -0.554 0.000 1.280 635 H CB 1.460 30.748 29.762 -0.789 0.000 1.450 635 H HN 0.611 nan 8.280 nan 0.000 0.492 636 M N 2.899 122.174 119.600 -0.543 0.000 2.518 636 M HA 0.424 4.903 4.480 -0.002 0.000 0.300 636 M C -1.428 174.482 176.300 -0.650 0.000 1.175 636 M CA -0.536 54.507 55.300 -0.428 0.000 0.890 636 M CB 2.238 34.648 32.600 -0.317 0.000 1.710 636 M HN 0.335 nan 8.290 nan 0.000 0.453 637 F N 0.659 120.674 119.950 0.109 0.000 2.601 637 F HA 0.503 5.029 4.527 -0.001 0.000 0.309 637 F C -1.289 174.613 175.800 0.171 0.000 1.089 637 F CA -0.754 57.367 58.000 0.201 0.000 0.940 637 F CB 1.633 40.829 39.000 0.326 0.000 1.273 637 F HN 0.543 nan 8.300 nan 0.000 0.450 638 W N 3.535 124.929 121.300 0.157 0.000 2.475 638 W HA 0.641 5.301 4.660 -0.000 0.000 0.317 638 W C -1.755 174.976 176.519 0.353 0.000 1.046 638 W CA -0.957 56.468 57.345 0.133 0.000 1.215 638 W CB 1.731 31.076 29.460 -0.193 0.000 1.335 638 W HN 0.471 nan 8.180 nan 0.000 0.471 639 C N 5.246 124.553 119.300 0.013 0.000 2.408 639 C HA 0.464 4.923 4.460 -0.002 0.000 0.321 639 C C -0.184 174.870 174.990 0.106 0.000 1.245 639 C CA -0.597 58.487 59.018 0.109 0.000 1.523 639 C CB 1.650 29.384 27.740 -0.010 0.000 2.178 639 C HN 0.476 nan 8.230 nan 0.000 0.488 640 E N 2.693 123.052 120.200 0.264 0.000 2.187 640 E HA 0.331 4.680 4.350 -0.002 0.000 0.268 640 E C -1.661 175.033 176.600 0.157 0.000 0.896 640 E CA -1.228 55.344 56.400 0.286 0.000 0.766 640 E CB 1.839 31.784 29.700 0.409 0.000 1.142 640 E HN 0.524 nan 8.360 nan 0.000 0.408 641 P HA -0.024 nan 4.420 nan 0.000 0.227 641 P C -0.276 176.958 177.300 -0.110 0.000 1.161 641 P CA 0.837 63.979 63.100 0.070 0.000 0.788 641 P CB 0.506 32.225 31.700 0.033 0.000 0.822 642 N N -1.862 116.748 118.700 -0.150 0.000 3.277 642 N HA 0.409 5.148 4.740 -0.002 0.000 0.278 642 N C -0.190 175.206 175.510 -0.191 0.000 1.544 642 N CA -0.412 52.459 53.050 -0.299 0.000 0.869 642 N CB -0.114 38.187 38.487 -0.309 0.000 1.584 642 N HN -0.184 nan 8.380 nan 0.000 0.564 643 A N -1.015 121.681 122.820 -0.206 0.000 2.278 643 A HA 0.536 4.855 4.320 -0.002 0.000 0.212 643 A C 1.715 179.149 177.584 -0.251 0.000 1.213 643 A CA 0.738 52.658 52.037 -0.195 0.000 0.840 643 A CB -1.307 17.640 19.000 -0.088 0.000 0.866 643 A HN 0.814 nan 8.150 nan 0.000 0.489 644 A N 0.802 123.506 122.820 -0.193 0.000 1.858 644 A HA -0.135 4.184 4.320 -0.002 0.000 0.216 644 A C 2.542 179.992 177.584 -0.224 0.000 1.190 644 A CA 2.249 54.179 52.037 -0.177 0.000 0.617 644 A CB -0.996 17.933 19.000 -0.118 0.000 0.827 644 A HN 0.997 nan 8.150 nan 0.000 0.443 645 S N -0.457 115.128 115.700 -0.192 0.000 2.383 645 S HA -0.121 4.348 4.470 -0.002 0.000 0.227 645 S C 1.864 176.172 174.600 -0.487 0.000 1.026 645 S CA 1.415 59.514 58.200 -0.170 0.000 0.981 645 S CB -0.582 62.647 63.200 0.048 0.000 0.818 645 S HN 0.475 nan 8.310 nan 0.000 0.472 646 L N 3.020 123.790 121.223 -0.755 0.000 2.027 646 L HA 0.004 4.343 4.340 -0.002 0.000 0.206 646 L C 2.585 178.777 176.870 -1.130 0.000 1.074 646 L CA 2.270 56.343 54.840 -1.279 0.000 0.745 646 L CB -1.265 40.101 42.059 -1.155 0.000 0.898 646 L HN 0.534 nan 8.230 nan 0.000 0.433 647 S N -1.210 113.866 115.700 -1.040 0.000 2.382 647 S HA -0.228 4.241 4.470 -0.002 0.000 0.228 647 S C 1.822 176.171 174.600 -0.418 0.000 1.027 647 S CA 1.302 58.996 58.200 -0.843 0.000 0.991 647 S CB -0.807 62.161 63.200 -0.386 0.000 0.823 647 S HN 0.618 nan 8.310 nan 0.000 0.469 648 E N 1.816 121.810 120.200 -0.342 0.000 2.077 648 E HA -0.060 4.289 4.350 -0.002 0.000 0.193 648 E C 2.440 178.924 176.600 -0.193 0.000 0.989 648 E CA 1.132 57.407 56.400 -0.207 0.000 0.800 648 E CB -0.444 29.166 29.700 -0.150 0.000 0.746 648 E HN 0.701 nan 8.360 nan 0.000 0.452 649 A N 0.623 123.287 122.820 -0.260 0.000 1.898 649 A HA -0.138 4.181 4.320 -0.002 0.000 0.216 649 A C 2.465 179.935 177.584 -0.190 0.000 1.181 649 A CA 1.195 53.127 52.037 -0.174 0.000 0.620 649 A CB -0.556 18.361 19.000 -0.137 0.000 0.819 649 A HN 0.124 nan 8.150 nan 0.000 0.442 650 V N -0.031 119.706 119.914 -0.294 0.000 2.307 650 V HA -0.289 3.830 4.120 -0.002 0.000 0.245 650 V C 2.696 178.714 176.094 -0.127 0.000 1.045 650 V CA 2.162 64.338 62.300 -0.208 0.000 1.024 650 V CB -0.870 30.849 31.823 -0.174 0.000 0.651 650 V HN 0.737 nan 8.190 nan 0.000 0.449 651 Q N 0.026 119.758 119.800 -0.113 0.000 2.096 651 Q HA -0.246 4.093 4.340 -0.002 0.000 0.204 651 Q C 2.279 178.238 176.000 -0.067 0.000 0.982 651 Q CA 2.098 57.853 55.803 -0.080 0.000 0.850 651 Q CB -0.264 28.427 28.738 -0.077 0.000 0.901 651 Q HN 0.636 nan 8.270 nan 0.000 0.422 652 A N 0.748 123.524 122.820 -0.072 0.000 1.902 652 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 652 A C 2.288 179.848 177.584 -0.039 0.000 1.181 652 A CA 1.742 53.750 52.037 -0.048 0.000 0.623 652 A CB -0.958 18.015 19.000 -0.045 0.000 0.818 652 A HN 0.561 nan 8.150 nan 0.000 0.443 653 A N -0.788 121.999 122.820 -0.055 0.000 1.883 653 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 653 A C 2.327 179.888 177.584 -0.038 0.000 1.186 653 A CA 1.804 53.812 52.037 -0.050 0.000 0.624 653 A CB -1.397 17.560 19.000 -0.072 0.000 0.822 653 A HN 0.627 nan 8.150 nan 0.000 0.444 654 C N -0.996 118.277 119.300 -0.045 0.000 2.413 654 C HA -0.140 4.319 4.460 -0.002 0.000 0.276 654 C C 2.895 177.898 174.990 0.022 0.000 1.248 654 C CA 1.448 60.451 59.018 -0.025 0.000 1.742 654 C CB -1.317 26.397 27.740 -0.043 0.000 2.017 654 C HN 0.646 nan 8.230 nan 0.000 0.481 655 M N -0.183 119.428 119.600 0.018 0.000 2.132 655 M HA -0.094 4.385 4.480 -0.002 0.000 0.263 655 M C 2.238 178.581 176.300 0.072 0.000 1.065 655 M CA 1.584 56.920 55.300 0.060 0.000 1.122 655 M CB -0.427 32.190 32.600 0.028 0.000 1.365 655 M HN 0.366 nan 8.290 nan 0.000 0.411 656 L N -0.486 120.753 121.223 0.027 0.000 2.017 656 L HA -0.225 4.114 4.340 -0.002 0.000 0.208 656 L C 2.706 179.583 176.870 0.012 0.000 1.073 656 L CA 1.293 56.139 54.840 0.010 0.000 0.745 656 L CB -0.538 41.517 42.059 -0.007 0.000 0.894 656 L HN 0.260 nan 8.230 nan 0.000 0.432 657 R N -0.429 120.083 120.500 0.019 0.000 2.091 657 R HA -0.263 4.076 4.340 -0.002 0.000 0.238 657 R C 2.271 178.603 176.300 0.053 0.000 1.136 657 R CA 1.778 57.888 56.100 0.017 0.000 0.959 657 R CB -0.941 29.361 30.300 0.003 0.000 0.856 657 R HN 0.296 nan 8.270 nan 0.000 0.437 658 Y N 0.820 121.096 120.300 -0.040 0.000 2.128 658 Y HA -0.232 4.317 4.550 -0.002 0.000 0.284 658 Y C 2.226 178.110 175.900 -0.027 0.000 1.154 658 Y CA 2.263 60.343 58.100 -0.033 0.000 1.149 658 Y CB -0.691 37.754 38.460 -0.025 0.000 0.976 658 Y HN 0.215 nan 8.280 nan 0.000 0.505 659 Q N 0.854 120.564 119.800 -0.151 0.000 2.061 659 Q HA -0.190 4.150 4.340 -0.002 0.000 0.204 659 Q C 2.201 178.100 176.000 -0.169 0.000 0.984 659 Q CA 2.274 57.947 55.803 -0.216 0.000 0.846 659 Q CB -0.302 28.381 28.738 -0.091 0.000 0.902 659 Q HN 0.483 nan 8.270 nan 0.000 0.421 660 K N -0.988 119.354 120.400 -0.097 0.000 2.074 660 K HA -0.162 4.157 4.320 -0.002 0.000 0.209 660 K C 2.233 178.780 176.600 -0.089 0.000 1.048 660 K CA 1.504 57.746 56.287 -0.076 0.000 0.926 660 K CB -0.290 32.182 32.500 -0.047 0.000 0.713 660 K HN 0.306 nan 8.250 nan 0.000 0.444 661 C N 0.661 119.901 119.300 -0.100 0.000 2.446 661 C HA -0.049 4.410 4.460 -0.002 0.000 0.277 661 C C 2.478 177.388 174.990 -0.134 0.000 1.275 661 C CA 0.408 59.369 59.018 -0.095 0.000 1.727 661 C CB -0.802 26.908 27.740 -0.050 0.000 2.010 661 C HN 0.428 nan 8.230 nan 0.000 0.486 662 L N 0.735 121.811 121.223 -0.245 0.000 2.046 662 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 662 L C 2.324 179.109 176.870 -0.142 0.000 1.077 662 L CA 1.481 56.181 54.840 -0.233 0.000 0.747 662 L CB -0.706 41.133 42.059 -0.367 0.000 0.896 662 L HN 0.363 nan 8.230 nan 0.000 0.432 663 D N 0.068 120.390 120.400 -0.130 0.000 2.097 663 D HA -0.120 4.519 4.640 -0.002 0.000 0.197 663 D C 2.260 178.522 176.300 -0.063 0.000 0.984 663 D CA 1.436 55.384 54.000 -0.086 0.000 0.826 663 D CB -0.059 40.694 40.800 -0.077 0.000 0.973 663 D HN 0.271 nan 8.370 nan 0.000 0.460 664 A N 1.105 123.888 122.820 -0.061 0.000 1.917 664 A HA -0.249 4.070 4.320 -0.002 0.000 0.219 664 A C 2.200 179.761 177.584 -0.038 0.000 1.182 664 A CA 1.927 53.937 52.037 -0.044 0.000 0.633 664 A CB -0.544 18.431 19.000 -0.042 0.000 0.819 664 A HN 0.155 nan 8.150 nan 0.000 0.448 665 R N 0.380 120.853 120.500 -0.045 0.000 2.075 665 R HA -0.038 4.301 4.340 -0.002 0.000 0.226 665 R C 1.671 177.951 176.300 -0.032 0.000 1.114 665 R CA 1.062 57.141 56.100 -0.034 0.000 0.972 665 R CB -0.345 29.935 30.300 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