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 3ch2_1_X DATA FIRST_RESID 564 DATA SEQUENCE NMFcNKEYcN RLKDENNcIS NLQVEDQGNc DTSWIFASKY HLETIRcMKG DATA SEQUENCE YEPTKISALY VANcYKGEHK DRcDEGSSPM EFLQIIEDYG FLPAESNYPY DATA SEQUENCE NYVKVGEQcP KVEDHWMNLW DNGKILHXXX XXXXXXGKGY TAYESERFHD DATA SEQUENCE NMDAFVKIIK TEVMNKGSVI AYIKAENVMG YEFSGKKVQN LcGDDTADHA DATA SEQUENCE VNIVGYGNYV NSEGEKKSYW IVRNSWGPYW GDEGYFKVDM YGPTHcHFNF DATA SEQUENCE IHSVVIFNVD LPMNN 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 564 N HA 0.000 nan 4.740 nan 0.000 0.220 564 N C 0.000 175.361 175.510 -0.248 0.000 1.280 564 N CA 0.000 52.962 53.050 -0.147 0.000 0.885 564 N CB 0.000 nan 38.487 nan 0.000 1.341 565 M N -1.985 117.473 119.600 -0.236 0.000 2.821 565 M HA 0.760 5.272 4.480 0.052 0.000 0.294 565 M C -0.568 175.551 176.300 -0.302 0.000 1.195 565 M CA -0.506 54.569 55.300 -0.375 0.000 0.784 565 M CB 1.186 33.690 32.600 -0.160 0.000 1.755 565 M HN 0.563 nan 8.290 nan 0.000 0.477 566 F N -0.480 119.516 119.950 0.075 0.000 2.530 566 F HA 0.295 4.853 4.527 0.051 0.000 0.292 566 F C 0.962 176.754 175.800 -0.014 0.000 1.109 566 F CA -0.107 57.935 58.000 0.070 0.000 1.450 566 F CB 0.713 39.722 39.000 0.015 0.000 1.114 566 F HN 0.611 nan 8.300 nan 0.000 0.560 567 c N 1.951 120.625 118.600 0.123 0.000 2.892 567 c HA 0.439 5.040 4.570 0.052 0.000 0.360 567 c C -0.660 173.463 174.090 0.055 0.000 1.054 567 c CA -0.873 55.461 56.329 0.008 0.000 1.326 567 c CB -1.137 41.360 42.510 -0.022 0.000 1.806 567 c HN 0.574 nan 8.230 nan 0.000 0.490 568 N N 1.837 120.591 118.700 0.090 0.000 3.379 568 N HA 0.509 5.280 4.740 0.052 0.000 0.350 568 N C 0.482 176.132 175.510 0.233 0.000 1.553 568 N CA -0.640 52.489 53.050 0.132 0.000 0.712 568 N CB 0.634 39.187 38.487 0.109 0.000 1.880 568 N HN 0.027 nan 8.380 nan 0.000 0.648 569 K N -0.892 119.617 120.400 0.181 0.000 2.366 569 K HA 0.122 4.473 4.320 0.052 0.000 0.198 569 K C 0.780 177.489 176.600 0.181 0.000 1.044 569 K CA 0.997 57.382 56.287 0.164 0.000 0.973 569 K CB -0.546 31.993 32.500 0.065 0.000 0.767 569 K HN 0.464 nan 8.250 nan 0.000 0.475 570 E N -1.643 118.687 120.200 0.217 0.000 2.251 570 E HA 0.168 4.549 4.350 0.052 0.000 0.194 570 E C -0.406 176.407 176.600 0.355 0.000 0.964 570 E CA 0.366 56.886 56.400 0.200 0.000 0.868 570 E CB 0.362 30.135 29.700 0.122 0.000 0.828 570 E HN 0.468 nan 8.360 nan 0.000 0.481 571 Y N -0.576 119.838 120.300 0.189 0.000 2.441 571 Y HA 0.373 4.953 4.550 0.050 0.000 0.334 571 Y C -1.663 174.133 175.900 -0.173 0.000 1.061 571 Y CA -1.328 56.783 58.100 0.019 0.000 1.032 571 Y CB 1.546 40.006 38.460 0.001 0.000 1.266 571 Y HN -0.095 nan 8.280 nan 0.000 0.441 572 c N 7.390 125.324 118.600 -1.110 0.000 2.620 572 c HA 0.596 5.197 4.570 0.052 0.000 0.356 572 c C -1.777 171.755 174.090 -0.931 0.000 1.082 572 c CA -0.418 55.321 56.329 -0.983 0.000 1.293 572 c CB 0.158 41.944 42.510 -1.206 0.000 1.836 572 c HN 0.845 nan 8.230 nan 0.000 0.453 573 N N 4.230 122.520 118.700 -0.684 0.000 2.653 573 N HA 0.330 5.101 4.740 0.052 0.000 0.261 573 N C 0.646 176.052 175.510 -0.172 0.000 1.216 573 N CA -0.357 52.455 53.050 -0.397 0.000 0.784 573 N CB 0.715 38.978 38.487 -0.374 0.000 1.327 573 N HN 0.790 nan 8.380 nan 0.000 0.539 574 R N 1.609 122.006 120.500 -0.171 0.000 2.276 574 R HA 0.159 4.530 4.340 0.052 0.000 0.203 574 R C 1.239 177.409 176.300 -0.217 0.000 1.017 574 R CA 0.485 56.486 56.100 -0.166 0.000 1.010 574 R CB 0.279 30.515 30.300 -0.108 0.000 0.900 574 R HN 0.473 nan 8.270 nan 0.000 0.469 575 L N 0.809 121.912 121.223 -0.200 0.000 2.275 575 L HA -0.093 4.278 4.340 0.052 0.000 0.215 575 L C 2.568 179.325 176.870 -0.188 0.000 1.119 575 L CA 1.455 56.169 54.840 -0.209 0.000 0.790 575 L CB -0.470 41.404 42.059 -0.308 0.000 0.919 575 L HN 0.165 nan 8.230 nan 0.000 0.443 576 K N -0.421 119.871 120.400 -0.180 0.000 2.476 576 K HA -0.003 4.348 4.320 0.052 0.000 0.196 576 K C 0.267 176.712 176.600 -0.258 0.000 1.025 576 K CA 0.632 56.852 56.287 -0.111 0.000 1.138 576 K CB -0.358 32.186 32.500 0.073 0.000 0.860 576 K HN 0.203 nan 8.250 nan 0.000 0.515 577 D N -0.245 119.882 120.400 -0.455 0.000 2.412 577 D HA 0.273 4.945 4.640 0.052 0.000 0.276 577 D C 1.161 177.283 176.300 -0.297 0.000 1.196 577 D CA 0.474 54.123 54.000 -0.584 0.000 0.905 577 D CB 0.779 40.848 40.800 -1.217 0.000 1.081 577 D HN 0.279 nan 8.370 nan 0.000 0.502 578 E N 1.952 122.053 120.200 -0.165 0.000 2.233 578 E HA -0.238 4.143 4.350 0.052 0.000 0.199 578 E C 1.260 177.813 176.600 -0.078 0.000 1.004 578 E CA 1.857 58.201 56.400 -0.093 0.000 0.819 578 E CB -1.236 28.433 29.700 -0.051 0.000 0.738 578 E HN 0.656 nan 8.360 nan 0.000 0.478 579 N N 0.810 119.455 118.700 -0.091 0.000 2.558 579 N HA 0.204 4.976 4.740 0.052 0.000 0.281 579 N C -0.056 175.410 175.510 -0.073 0.000 1.219 579 N CA 0.155 53.170 53.050 -0.058 0.000 0.942 579 N CB -0.031 38.438 38.487 -0.031 0.000 1.241 579 N HN 0.429 nan 8.380 nan 0.000 0.511 580 N N -0.252 118.389 118.700 -0.098 0.000 2.238 580 N HA 0.186 4.957 4.740 0.052 0.000 0.302 580 N C 0.923 176.398 175.510 -0.059 0.000 1.072 580 N CA -0.383 52.610 53.050 -0.096 0.000 0.792 580 N CB 1.838 40.218 38.487 -0.179 0.000 1.425 580 N HN 0.117 nan 8.380 nan 0.000 0.478 581 c N 3.490 122.067 118.600 -0.037 0.000 2.349 581 c HA -0.128 4.473 4.570 0.052 0.000 0.274 581 c C 2.638 176.719 174.090 -0.015 0.000 1.178 581 c CA 0.859 57.177 56.329 -0.019 0.000 1.769 581 c CB -1.169 41.333 42.510 -0.014 0.000 2.047 581 c HN 0.797 nan 8.230 nan 0.000 0.448 582 I N 1.445 122.000 120.570 -0.025 0.000 2.361 582 I HA -0.161 4.040 4.170 0.052 0.000 0.251 582 I C 2.560 178.699 176.117 0.037 0.000 1.133 582 I CA 1.922 63.219 61.300 -0.004 0.000 1.413 582 I CB -0.307 37.683 38.000 -0.017 0.000 1.073 582 I HN 0.559 nan 8.210 nan 0.000 0.424 583 S N 0.243 115.935 115.700 -0.014 0.000 2.474 583 S HA -0.067 4.434 4.470 0.052 0.000 0.235 583 S C 1.557 176.172 174.600 0.025 0.000 0.997 583 S CA 0.719 58.908 58.200 -0.017 0.000 0.949 583 S CB -0.381 62.766 63.200 -0.089 0.000 0.766 583 S HN 0.429 nan 8.310 nan 0.000 0.517 584 N N 1.146 119.862 118.700 0.027 0.000 2.398 584 N HA 0.224 4.996 4.740 0.052 0.000 0.188 584 N C -0.300 175.252 175.510 0.069 0.000 1.122 584 N CA 0.192 53.265 53.050 0.038 0.000 0.866 584 N CB -0.074 38.425 38.487 0.020 0.000 0.970 584 N HN 0.475 nan 8.380 nan 0.000 0.462 585 L N 2.266 123.554 121.223 0.107 0.000 2.334 585 L HA 0.172 4.543 4.340 0.052 0.000 0.286 585 L C 1.039 178.017 176.870 0.180 0.000 1.108 585 L CA -0.365 54.569 54.840 0.157 0.000 0.875 585 L CB -0.121 42.077 42.059 0.231 0.000 1.246 585 L HN 0.108 nan 8.230 nan 0.000 0.439 586 Q N 2.770 122.646 119.800 0.125 0.000 2.392 586 Q HA 0.357 4.728 4.340 0.052 0.000 0.262 586 Q C 0.024 176.068 176.000 0.074 0.000 1.003 586 Q CA -0.365 55.501 55.803 0.106 0.000 0.888 586 Q CB 0.704 29.490 28.738 0.081 0.000 1.260 586 Q HN 0.438 nan 8.270 nan 0.000 0.435 587 V N 2.610 122.547 119.914 0.039 0.000 2.740 587 V HA 0.139 4.290 4.120 0.052 0.000 0.303 587 V C 0.432 176.497 176.094 -0.048 0.000 1.054 587 V CA 0.130 62.386 62.300 -0.074 0.000 1.106 587 V CB 0.808 32.558 31.823 -0.123 0.000 0.957 587 V HN 1.001 nan 8.190 nan 0.000 0.486 588 E N 2.311 122.443 120.200 -0.114 0.000 2.281 588 E HA 0.447 4.829 4.350 0.052 0.000 0.262 588 E C -1.206 175.219 176.600 -0.292 0.000 0.933 588 E CA -0.836 55.479 56.400 -0.143 0.000 0.809 588 E CB 1.943 31.599 29.700 -0.075 0.000 1.242 588 E HN 0.600 nan 8.360 nan 0.000 0.418 589 D N 1.279 121.511 120.400 -0.280 0.000 2.425 589 D HA 0.015 4.686 4.640 0.052 0.000 0.240 589 D C 0.466 176.519 176.300 -0.411 0.000 1.080 589 D CA -0.289 53.559 54.000 -0.254 0.000 0.836 589 D CB 1.237 42.010 40.800 -0.046 0.000 1.125 589 D HN 0.501 nan 8.370 nan 0.000 0.525 590 Q N 3.010 122.445 119.800 -0.608 0.000 2.437 590 Q HA 0.112 4.483 4.340 0.052 0.000 0.210 590 Q C 1.039 177.078 176.000 0.064 0.000 0.972 590 Q CA 0.658 56.186 55.803 -0.459 0.000 0.903 590 Q CB -0.040 28.492 28.738 -0.345 0.000 0.967 590 Q HN 0.563 nan 8.270 nan 0.000 0.486 591 G N 2.025 110.786 108.800 -0.066 0.000 2.569 591 G HA2 -0.362 3.630 3.960 0.052 0.000 0.259 591 G HA3 -0.362 3.630 3.960 0.052 0.000 0.259 591 G C -0.264 174.309 174.900 -0.545 0.000 1.263 591 G CA 0.001 44.931 45.100 -0.283 0.000 0.928 591 G HN 0.417 nan 8.290 nan 0.000 0.572 592 N N 0.345 118.306 118.700 -1.232 0.000 2.575 592 N HA 0.400 5.171 4.740 0.052 0.000 0.275 592 N C -0.556 174.695 175.510 -0.432 0.000 1.202 592 N CA 0.247 52.827 53.050 -0.783 0.000 0.945 592 N CB -0.759 37.292 38.487 -0.726 0.000 1.247 592 N HN 0.726 nan 8.380 nan 0.000 0.510 593 c N -0.686 117.793 118.600 -0.203 0.000 2.634 593 c HA 0.305 4.907 4.570 0.052 0.000 0.313 593 c C 0.404 174.572 174.090 0.129 0.000 1.198 593 c CA -1.136 55.239 56.329 0.076 0.000 1.605 593 c CB 1.663 44.323 42.510 0.250 0.000 2.196 593 c HN 0.367 nan 8.230 nan 0.000 0.486 594 D N 1.305 121.808 120.400 0.172 0.000 2.801 594 D HA 0.083 4.754 4.640 0.052 0.000 0.232 594 D C 1.191 177.704 176.300 0.356 0.000 1.128 594 D CA 0.183 54.319 54.000 0.226 0.000 1.003 594 D CB -0.002 40.910 40.800 0.187 0.000 1.110 594 D HN 0.758 nan 8.370 nan 0.000 0.477 595 T N -2.833 111.906 114.554 0.308 0.000 3.174 595 T HA 0.034 4.415 4.350 0.052 0.000 0.269 595 T C 1.747 176.501 174.700 0.090 0.000 1.017 595 T CA 0.148 62.369 62.100 0.201 0.000 0.899 595 T CB -0.015 68.987 68.868 0.224 0.000 1.077 595 T HN 0.083 nan 8.240 nan 0.000 0.552 596 S N 1.619 117.422 115.700 0.171 0.000 2.400 596 S HA -0.163 4.338 4.470 0.052 0.000 0.232 596 S C 2.017 176.566 174.600 -0.085 0.000 1.025 596 S CA 0.741 58.934 58.200 -0.012 0.000 0.993 596 S CB -1.079 61.931 63.200 -0.317 0.000 0.808 596 S HN 0.838 nan 8.310 nan 0.000 0.478 597 W N 1.906 123.171 121.300 -0.058 0.000 2.350 597 W HA -0.045 4.645 4.660 0.051 0.000 0.289 597 W C 1.608 178.085 176.519 -0.070 0.000 1.215 597 W CA 0.539 57.850 57.345 -0.057 0.000 1.236 597 W CB -1.027 28.470 29.460 0.063 0.000 1.130 597 W HN 0.330 nan 8.180 nan 0.000 0.541 598 I N -0.242 119.794 120.570 -0.890 0.000 2.277 598 I HA -0.184 4.017 4.170 0.052 0.000 0.243 598 I C 2.569 178.299 176.117 -0.645 0.000 1.094 598 I CA 1.301 62.041 61.300 -0.934 0.000 1.393 598 I CB -0.852 36.451 38.000 -1.162 0.000 1.078 598 I HN -0.258 nan 8.210 nan 0.000 0.417 599 F N 1.246 120.943 119.950 -0.422 0.000 2.134 599 F HA -0.172 4.386 4.527 0.053 0.000 0.299 599 F C 2.643 178.266 175.800 -0.295 0.000 1.097 599 F CA 1.459 59.260 58.000 -0.331 0.000 1.264 599 F CB -0.632 38.166 39.000 -0.338 0.000 1.001 599 F HN -0.008 nan 8.300 nan 0.000 0.479 600 A N -0.916 121.789 122.820 -0.192 0.000 1.929 600 A HA -0.108 4.244 4.320 0.052 0.000 0.216 600 A C 2.334 179.758 177.584 -0.266 0.000 1.176 600 A CA 1.755 53.650 52.037 -0.237 0.000 0.628 600 A CB -0.951 17.835 19.000 -0.357 0.000 0.816 600 A HN 0.281 nan 8.150 nan 0.000 0.444 601 S N 0.142 115.596 115.700 -0.410 0.000 2.368 601 S HA -0.162 4.339 4.470 0.052 0.000 0.224 601 S C 2.065 176.242 174.600 -0.705 0.000 1.029 601 S CA 1.646 59.454 58.200 -0.652 0.000 0.988 601 S CB -0.271 62.318 63.200 -1.020 0.000 0.838 601 S HN 0.832 nan 8.310 nan 0.000 0.462 602 K N 0.286 120.310 120.400 -0.627 0.000 2.103 602 K HA -0.117 4.234 4.320 0.052 0.000 0.204 602 K C 2.033 178.584 176.600 -0.081 0.000 1.052 602 K CA 1.289 57.430 56.287 -0.244 0.000 0.945 602 K CB -0.551 31.889 32.500 -0.100 0.000 0.722 602 K HN 0.400 nan 8.250 nan 0.000 0.443 603 Y N 1.783 121.983 120.300 -0.167 0.000 2.181 603 Y HA -0.271 4.311 4.550 0.053 0.000 0.288 603 Y C 2.521 178.389 175.900 -0.054 0.000 1.146 603 Y CA 2.160 60.207 58.100 -0.088 0.000 1.164 603 Y CB -0.493 37.911 38.460 -0.092 0.000 0.982 603 Y HN 0.329 nan 8.280 nan 0.000 0.515 604 H N -0.320 118.641 119.070 -0.182 0.000 2.352 604 H HA -0.168 4.419 4.556 0.053 0.000 0.299 604 H C 2.024 177.241 175.328 -0.185 0.000 1.097 604 H CA 2.102 57.993 56.048 -0.262 0.000 1.311 604 H CB -0.562 28.945 29.762 -0.424 0.000 1.377 604 H HN 0.409 nan 8.280 nan 0.000 0.504 605 L N 0.958 122.110 121.223 -0.118 0.000 2.056 605 L HA -0.089 4.282 4.340 0.052 0.000 0.207 605 L C 2.018 178.824 176.870 -0.107 0.000 1.078 605 L CA 1.801 56.615 54.840 -0.043 0.000 0.749 605 L CB -0.740 41.410 42.059 0.151 0.000 0.901 605 L HN 0.379 nan 8.230 nan 0.000 0.433 606 E N -1.073 119.041 120.200 -0.144 0.000 2.085 606 E HA -0.242 4.140 4.350 0.052 0.000 0.194 606 E C 2.018 178.479 176.600 -0.232 0.000 0.994 606 E CA 1.926 58.227 56.400 -0.165 0.000 0.801 606 E CB -0.311 29.291 29.700 -0.163 0.000 0.743 606 E HN 0.722 nan 8.360 nan 0.000 0.453 607 T N -0.412 113.909 114.554 -0.388 0.000 2.821 607 T HA -0.093 4.288 4.350 0.052 0.000 0.267 607 T C 2.003 176.600 174.700 -0.171 0.000 1.046 607 T CA 0.728 62.644 62.100 -0.306 0.000 1.139 607 T CB -0.374 68.272 68.868 -0.370 0.000 0.871 607 T HN 0.063 nan 8.240 nan 0.000 0.454 608 I N 0.997 121.449 120.570 -0.196 0.000 2.208 608 I HA -0.175 4.027 4.170 0.052 0.000 0.245 608 I C 3.205 179.305 176.117 -0.029 0.000 1.097 608 I CA 1.438 62.664 61.300 -0.123 0.000 1.363 608 I CB -0.318 37.583 38.000 -0.164 0.000 1.051 608 I HN 0.223 nan 8.210 nan 0.000 0.413 609 R N -0.240 120.240 120.500 -0.033 0.000 2.073 609 R HA -0.158 4.213 4.340 0.052 0.000 0.234 609 R C 2.468 178.864 176.300 0.160 0.000 1.134 609 R CA 1.731 57.861 56.100 0.051 0.000 0.952 609 R CB -0.722 29.553 30.300 -0.041 0.000 0.850 609 R HN 0.416 nan 8.270 nan 0.000 0.433 610 c N 0.717 119.345 118.600 0.047 0.000 2.398 610 c HA -0.131 4.470 4.570 0.052 0.000 0.276 610 c C 2.699 176.808 174.090 0.033 0.000 1.222 610 c CA 0.717 57.065 56.329 0.033 0.000 1.746 610 c CB -0.599 41.897 42.510 -0.025 0.000 2.039 610 c HN 0.470 nan 8.230 nan 0.000 0.470 611 M N 0.330 119.940 119.600 0.018 0.000 2.358 611 M HA -0.064 4.448 4.480 0.052 0.000 0.264 611 M C 1.598 177.920 176.300 0.037 0.000 1.064 611 M CA 1.451 56.763 55.300 0.018 0.000 1.093 611 M CB -0.933 31.672 32.600 0.008 0.000 1.401 611 M HN 0.344 nan 8.290 nan 0.000 0.440 612 K N -0.431 120.024 120.400 0.092 0.000 2.372 612 K HA 0.344 4.695 4.320 0.052 0.000 0.200 612 K C 1.044 177.609 176.600 -0.057 0.000 1.022 612 K CA 0.529 56.878 56.287 0.104 0.000 1.125 612 K CB 0.308 32.977 32.500 0.283 0.000 0.855 612 K HN 0.473 nan 8.250 nan 0.000 0.524 613 G N 0.957 109.717 108.800 -0.066 0.000 2.159 613 G HA2 -0.269 3.722 3.960 0.052 0.000 0.227 613 G HA3 -0.269 3.722 3.960 0.052 0.000 0.227 613 G C -0.174 174.551 174.900 -0.292 0.000 0.986 613 G CA -0.204 44.778 45.100 -0.197 0.000 0.651 613 G HN 0.232 nan 8.290 nan 0.000 0.523 614 Y N 0.930 121.217 120.300 -0.023 0.000 2.334 614 Y HA 0.584 5.165 4.550 0.052 0.000 0.325 614 Y C 1.101 176.988 175.900 -0.021 0.000 1.308 614 Y CA -0.741 57.345 58.100 -0.022 0.000 1.389 614 Y CB 0.473 38.918 38.460 -0.024 0.000 1.328 614 Y HN 0.028 nan 8.280 nan 0.000 0.532 615 E N 2.416 122.707 120.200 0.152 0.000 2.392 615 E HA 0.111 4.492 4.350 0.052 0.000 0.259 615 E C -2.199 174.441 176.600 0.065 0.000 1.108 615 E CA -1.922 54.523 56.400 0.076 0.000 0.916 615 E CB 0.132 29.868 29.700 0.060 0.000 0.989 615 E HN 0.309 nan 8.360 nan 0.000 0.432 616 P HA 0.074 nan 4.420 nan 0.000 0.226 616 P C -0.735 176.581 177.300 0.027 0.000 1.783 616 P CA -0.090 63.026 63.100 0.026 0.000 0.980 616 P CB -0.571 31.143 31.700 0.023 0.000 1.967 617 T N 2.422 116.991 114.554 0.024 0.000 2.771 617 T HA 0.193 4.574 4.350 0.052 0.000 0.291 617 T C 0.524 175.228 174.700 0.007 0.000 0.954 617 T CA -0.563 61.547 62.100 0.016 0.000 1.045 617 T CB 0.856 69.732 68.868 0.012 0.000 0.917 617 T HN 0.008 nan 8.240 nan 0.000 0.484 618 K N 3.135 123.543 120.400 0.012 0.000 2.350 618 K HA 0.299 4.650 4.320 0.052 0.000 0.279 618 K C 0.327 176.921 176.600 -0.011 0.000 1.027 618 K CA -0.201 56.093 56.287 0.011 0.000 0.969 618 K CB 0.882 33.399 32.500 0.028 0.000 0.954 618 K HN 0.572 nan 8.250 nan 0.000 0.474 619 I N 1.078 121.641 120.570 -0.012 0.000 2.519 619 I HA -0.055 4.146 4.170 0.052 0.000 0.287 619 I C 1.078 177.174 176.117 -0.035 0.000 1.047 619 I CA -0.118 61.171 61.300 -0.018 0.000 1.381 619 I CB 1.068 39.084 38.000 0.026 0.000 1.417 619 I HN 0.451 nan 8.210 nan 0.000 0.540 620 S N 5.185 120.870 115.700 -0.024 0.000 2.465 620 S HA 0.181 4.682 4.470 0.052 0.000 0.307 620 S C 1.209 175.814 174.600 0.007 0.000 1.187 620 S CA -0.160 58.047 58.200 0.013 0.000 1.141 620 S CB 0.417 63.664 63.200 0.079 0.000 1.108 620 S HN 0.727 nan 8.310 nan 0.000 0.525 621 A N 5.614 128.348 122.820 -0.143 0.000 1.940 621 A HA -0.081 4.271 4.320 0.052 0.000 0.219 621 A C 1.944 179.517 177.584 -0.017 0.000 1.176 621 A CA 1.386 53.234 52.037 -0.316 0.000 0.631 621 A CB -0.615 17.777 19.000 -1.012 0.000 0.814 621 A HN 0.783 nan 8.150 nan 0.000 0.446 622 L N -1.923 119.404 121.223 0.174 0.000 2.083 622 L HA -0.122 4.249 4.340 0.052 0.000 0.209 622 L C 2.266 179.340 176.870 0.340 0.000 1.083 622 L CA 2.041 56.989 54.840 0.181 0.000 0.752 622 L CB -0.836 41.097 42.059 -0.211 0.000 0.899 622 L HN 0.531 nan 8.230 nan 0.000 0.433 623 Y N -0.964 119.539 120.300 0.339 0.000 2.181 623 Y HA -0.246 4.335 4.550 0.052 0.000 0.288 623 Y C 2.363 178.294 175.900 0.051 0.000 1.146 623 Y CA 2.075 60.329 58.100 0.256 0.000 1.164 623 Y CB -0.322 38.229 38.460 0.151 0.000 0.982 623 Y HN 0.006 nan 8.280 nan 0.000 0.515 624 V N -0.058 119.915 119.914 0.098 0.000 2.427 624 V HA -0.292 3.859 4.120 0.052 0.000 0.248 624 V C 2.557 178.657 176.094 0.010 0.000 1.051 624 V CA 1.629 63.901 62.300 -0.047 0.000 1.048 624 V CB -1.423 30.334 31.823 -0.109 0.000 0.666 624 V HN 0.539 nan 8.190 nan 0.000 0.456 625 A N 0.068 122.915 122.820 0.046 0.000 1.969 625 A HA -0.187 4.164 4.320 0.052 0.000 0.218 625 A C 1.973 179.691 177.584 0.223 0.000 1.169 625 A CA 2.026 54.153 52.037 0.150 0.000 0.635 625 A CB -0.558 18.541 19.000 0.166 0.000 0.810 625 A HN 0.693 nan 8.150 nan 0.000 0.445 626 N N -2.012 116.773 118.700 0.143 0.000 2.282 626 N HA 0.101 4.872 4.740 0.052 0.000 0.185 626 N C -0.747 174.707 175.510 -0.094 0.000 1.099 626 N CA -0.122 52.999 53.050 0.119 0.000 0.878 626 N CB 0.397 38.966 38.487 0.137 0.000 0.993 626 N HN 0.306 nan 8.380 nan 0.000 0.481 627 c N 1.735 120.170 118.600 -0.275 0.000 2.271 627 c HA 0.536 5.138 4.570 0.052 0.000 0.323 627 c C -0.985 172.897 174.090 -0.348 0.000 1.245 627 c CA -0.822 55.120 56.329 -0.646 0.000 1.548 627 c CB -1.651 40.006 42.510 -1.423 0.000 2.214 627 c HN 0.387 nan 8.230 nan 0.000 0.477 628 Y N -0.059 120.186 120.300 -0.091 0.000 2.521 628 Y HA 0.566 5.147 4.550 0.053 0.000 0.326 628 Y C -0.803 175.209 175.900 0.186 0.000 1.176 628 Y CA -1.040 57.138 58.100 0.130 0.000 1.079 628 Y CB 0.249 38.736 38.460 0.045 0.000 1.341 628 Y HN 0.195 nan 8.280 nan 0.000 0.456 629 K N 1.826 122.415 120.400 0.315 0.000 2.126 629 K HA 0.804 5.156 4.320 0.052 0.000 0.257 629 K C 0.596 177.310 176.600 0.190 0.000 1.007 629 K CA 0.211 56.588 56.287 0.149 0.000 0.928 629 K CB 0.771 33.308 32.500 0.061 0.000 1.013 629 K HN 1.921 nan 8.250 nan 0.000 0.473 630 G N -0.133 108.731 108.800 0.106 0.000 2.627 630 G HA2 -0.220 3.771 3.960 0.052 0.000 0.214 630 G HA3 -0.220 3.771 3.960 0.052 0.000 0.214 630 G C -0.251 174.738 174.900 0.149 0.000 1.331 630 G CA -0.217 44.953 45.100 0.116 0.000 0.891 630 G HN 1.110 nan 8.290 nan 0.000 0.539 631 E N 0.095 120.384 120.200 0.148 0.000 2.415 631 E HA 0.334 4.715 4.350 0.052 0.000 0.262 631 E C 0.688 177.463 176.600 0.291 0.000 1.038 631 E CA 0.188 56.688 56.400 0.166 0.000 0.921 631 E CB 0.766 30.535 29.700 0.115 0.000 0.950 631 E HN 1.292 nan 8.360 nan 0.000 0.438 632 H N 1.649 120.834 119.070 0.191 0.000 3.034 632 H HA 0.138 4.725 4.556 0.052 0.000 0.324 632 H C -0.224 175.232 175.328 0.213 0.000 1.015 632 H CA 0.654 56.865 56.048 0.272 0.000 1.429 632 H CB 0.239 30.088 29.762 0.145 0.000 1.429 632 H HN 0.470 nan 8.280 nan 0.000 0.585 633 K N 3.156 123.393 120.400 -0.273 0.000 2.281 633 K HA 0.105 4.456 4.320 0.052 0.000 0.242 633 K C -0.573 175.800 176.600 -0.378 0.000 0.971 633 K CA -1.005 55.097 56.287 -0.308 0.000 0.834 633 K CB 1.269 33.503 32.500 -0.443 0.000 1.181 633 K HN 0.506 nan 8.250 nan 0.000 0.435 634 D N 1.911 122.223 120.400 -0.147 0.000 2.453 634 D HA 0.068 4.739 4.640 0.052 0.000 0.223 634 D C 0.279 176.560 176.300 -0.032 0.000 1.183 634 D CA -0.001 53.975 54.000 -0.039 0.000 0.933 634 D CB 0.503 41.321 40.800 0.029 0.000 1.038 634 D HN 0.310 nan 8.370 nan 0.000 0.513 635 R N 2.304 122.796 120.500 -0.014 0.000 2.310 635 R HA 0.016 4.388 4.340 0.052 0.000 0.202 635 R C 1.375 177.773 176.300 0.163 0.000 0.933 635 R CA 0.037 56.175 56.100 0.064 0.000 1.054 635 R CB -0.227 30.124 30.300 0.084 0.000 0.985 635 R HN 0.430 nan 8.270 nan 0.000 0.489 636 c N 0.031 118.712 118.600 0.135 0.000 2.609 636 c HA 0.118 4.719 4.570 0.052 0.000 0.305 636 c C 1.409 175.576 174.090 0.129 0.000 1.319 636 c CA 0.255 56.682 56.329 0.164 0.000 1.793 636 c CB 0.038 42.650 42.510 0.170 0.000 2.260 636 c HN 0.285 nan 8.230 nan 0.000 0.535 637 D N 0.524 120.979 120.400 0.091 0.000 2.360 637 D HA 0.174 4.846 4.640 0.052 0.000 0.210 637 D C 0.175 176.504 176.300 0.048 0.000 1.047 637 D CA 0.848 54.886 54.000 0.063 0.000 0.854 637 D CB 0.138 40.966 40.800 0.046 0.000 0.936 637 D HN 0.531 nan 8.370 nan 0.000 0.514 638 E N 0.123 120.353 120.200 0.050 0.000 2.260 638 E HA 0.450 4.832 4.350 0.052 0.000 0.266 638 E C 0.115 176.726 176.600 0.019 0.000 0.887 638 E CA -0.479 55.927 56.400 0.009 0.000 0.777 638 E CB 1.969 31.644 29.700 -0.042 0.000 1.205 638 E HN -0.006 nan 8.360 nan 0.000 0.414 639 G N 1.103 109.918 108.800 0.025 0.000 2.616 639 G HA2 0.391 4.383 3.960 0.052 0.000 0.268 639 G HA3 0.391 4.383 3.960 0.052 0.000 0.268 639 G C 0.109 174.798 174.900 -0.352 0.000 1.213 639 G CA 0.011 45.126 45.100 0.025 0.000 0.926 639 G HN 0.359 nan 8.290 nan 0.000 0.523 640 S N -1.928 113.213 115.700 -0.931 0.000 3.255 640 S HA 0.782 5.283 4.470 0.052 0.000 0.305 640 S C 0.157 174.387 174.600 -0.615 0.000 1.067 640 S CA 0.175 57.751 58.200 -1.041 0.000 0.966 640 S CB 0.952 63.112 63.200 -1.733 0.000 1.366 640 S HN 1.338 nan 8.310 nan 0.000 0.717 641 S N 0.139 115.537 115.700 -0.502 0.000 2.677 641 S HA 0.623 5.124 4.470 0.052 0.000 0.304 641 S C -2.572 172.120 174.600 0.154 0.000 1.108 641 S CA -1.199 56.951 58.200 -0.084 0.000 0.944 641 S CB 1.159 64.257 63.200 -0.169 0.000 1.127 641 S HN 0.401 nan 8.310 nan 0.000 0.511 642 P HA -0.064 nan 4.420 nan 0.000 0.221 642 P C 1.743 179.169 177.300 0.211 0.000 1.150 642 P CA 1.105 64.415 63.100 0.351 0.000 0.800 642 P CB -0.103 31.764 31.700 0.278 0.000 0.787 643 M N -0.758 118.797 119.600 -0.076 0.000 2.159 643 M HA -0.131 4.380 4.480 0.052 0.000 0.263 643 M C 2.020 178.305 176.300 -0.025 0.000 1.063 643 M CA 1.926 57.117 55.300 -0.182 0.000 1.110 643 M CB -1.938 30.490 32.600 -0.285 0.000 1.374 643 M HN 0.017 nan 8.290 nan 0.000 0.411 644 E N 0.436 120.628 120.200 -0.013 0.000 2.150 644 E HA -0.172 4.209 4.350 0.052 0.000 0.193 644 E C 1.926 178.639 176.600 0.188 0.000 0.985 644 E CA 0.865 57.261 56.400 -0.006 0.000 0.814 644 E CB -0.231 29.328 29.700 -0.235 0.000 0.752 644 E HN 0.443 nan 8.360 nan 0.000 0.466 645 F N 0.884 120.975 119.950 0.235 0.000 2.134 645 F HA -0.163 4.396 4.527 0.053 0.000 0.299 645 F C 1.733 177.501 175.800 -0.052 0.000 1.097 645 F CA 1.378 59.520 58.000 0.236 0.000 1.264 645 F CB -0.011 39.165 39.000 0.292 0.000 1.001 645 F HN 0.015 nan 8.300 nan 0.000 0.479 646 L N -0.152 121.056 121.223 -0.025 0.000 2.093 646 L HA -0.207 4.164 4.340 0.052 0.000 0.208 646 L C 2.586 179.323 176.870 -0.222 0.000 1.085 646 L CA 1.537 56.215 54.840 -0.271 0.000 0.755 646 L CB -0.884 41.002 42.059 -0.289 0.000 0.904 646 L HN 0.257 nan 8.230 nan 0.000 0.435 647 Q N 0.726 120.469 119.800 -0.096 0.000 2.061 647 Q HA -0.248 4.123 4.340 0.052 0.000 0.204 647 Q C 2.308 178.286 176.000 -0.037 0.000 0.984 647 Q CA 1.913 57.689 55.803 -0.045 0.000 0.846 647 Q CB -0.101 28.635 28.738 -0.003 0.000 0.902 647 Q HN 0.500 nan 8.270 nan 0.000 0.421 648 I N 0.419 120.967 120.570 -0.037 0.000 2.179 648 I HA -0.320 3.882 4.170 0.052 0.000 0.242 648 I C 2.259 178.363 176.117 -0.021 0.000 1.088 648 I CA 1.079 62.403 61.300 0.041 0.000 1.357 648 I CB -0.271 37.722 38.000 -0.013 0.000 1.051 648 I HN 0.303 nan 8.210 nan 0.000 0.409 649 I N 0.620 120.992 120.570 -0.330 0.000 2.163 649 I HA -0.316 3.886 4.170 0.052 0.000 0.243 649 I C 2.327 178.227 176.117 -0.363 0.000 1.085 649 I CA 1.748 62.734 61.300 -0.523 0.000 1.347 649 I CB -0.474 36.909 38.000 -1.028 0.000 1.044 649 I HN 0.274 nan 8.210 nan 0.000 0.408 650 E N 0.385 120.422 120.200 -0.272 0.000 2.208 650 E HA -0.185 4.197 4.350 0.052 0.000 0.193 650 E C 1.576 178.176 176.600 -0.000 0.000 0.988 650 E CA 0.858 57.208 56.400 -0.083 0.000 0.828 650 E CB 0.009 29.679 29.700 -0.050 0.000 0.763 650 E HN 0.420 nan 8.360 nan 0.000 0.478 651 D N -0.676 119.712 120.400 -0.020 0.000 2.162 651 D HA -0.080 4.591 4.640 0.052 0.000 0.203 651 D C 1.078 177.254 176.300 -0.207 0.000 0.967 651 D CA 1.080 55.014 54.000 -0.110 0.000 0.840 651 D CB 0.142 40.857 40.800 -0.141 0.000 0.972 651 D HN 0.243 nan 8.370 nan 0.000 0.482 652 Y N -0.832 119.500 120.300 0.053 0.000 2.535 652 Y HA 0.253 4.835 4.550 0.052 0.000 0.266 652 Y C 1.885 177.910 175.900 0.208 0.000 1.088 652 Y CA 0.451 58.630 58.100 0.131 0.000 1.285 652 Y CB 0.683 39.253 38.460 0.183 0.000 1.166 652 Y HN 0.006 nan 8.280 nan 0.000 0.525 653 G N 0.507 109.499 108.800 0.321 0.000 2.175 653 G HA2 -0.357 3.634 3.960 0.052 0.000 0.265 653 G HA3 -0.357 3.634 3.960 0.052 0.000 0.265 653 G C -0.088 175.075 174.900 0.440 0.000 0.979 653 G CA 0.554 45.901 45.100 0.412 0.000 0.663 653 G HN 0.304 nan 8.290 nan 0.000 0.533 654 F N -0.153 119.944 119.950 0.245 0.000 2.557 654 F HA 0.675 5.233 4.527 0.052 0.000 0.316 654 F C -0.272 175.541 175.800 0.022 0.000 1.141 654 F CA -1.009 57.074 58.000 0.138 0.000 0.922 654 F CB 1.428 40.481 39.000 0.088 0.000 1.194 654 F HN -0.061 nan 8.300 nan 0.000 0.443 655 L N 7.951 129.098 121.223 -0.127 0.000 2.366 655 L HA 0.430 4.802 4.340 0.052 0.000 0.266 655 L C -2.428 174.351 176.870 -0.151 0.000 1.010 655 L CA -1.924 52.861 54.840 -0.092 0.000 0.879 655 L CB 1.480 43.491 42.059 -0.079 0.000 1.228 655 L HN 0.372 nan 8.230 nan 0.000 0.439 656 P HA 0.095 nan 4.420 nan 0.000 0.272 656 P C -0.470 176.744 177.300 -0.144 0.000 1.240 656 P CA -0.275 62.781 63.100 -0.073 0.000 0.791 656 P CB 0.728 32.217 31.700 -0.351 0.000 0.978 657 A N 1.121 123.844 122.820 -0.161 0.000 2.371 657 A HA 0.135 4.486 4.320 0.052 0.000 0.257 657 A C 1.552 179.046 177.584 -0.151 0.000 1.089 657 A CA -0.053 51.910 52.037 -0.123 0.000 0.794 657 A CB -0.222 18.724 19.000 -0.090 0.000 1.029 657 A HN 0.589 nan 8.150 nan 0.000 0.488 658 E N 1.532 121.686 120.200 -0.078 0.000 2.130 658 E HA -0.220 4.162 4.350 0.052 0.000 0.196 658 E C 1.906 178.466 176.600 -0.066 0.000 0.998 658 E CA 2.445 58.816 56.400 -0.049 0.000 0.806 658 E CB -0.238 29.459 29.700 -0.005 0.000 0.738 658 E HN 0.777 nan 8.360 nan 0.000 0.459 659 S N -0.360 115.299 115.700 -0.068 0.000 2.447 659 S HA -0.095 4.406 4.470 0.052 0.000 0.233 659 S C 1.574 176.115 174.600 -0.099 0.000 1.006 659 S CA 0.977 59.148 58.200 -0.048 0.000 0.957 659 S CB -0.346 62.846 63.200 -0.013 0.000 0.773 659 S HN 0.267 nan 8.310 nan 0.000 0.507 660 N N 0.062 118.593 118.700 -0.282 0.000 2.376 660 N HA 0.055 4.827 4.740 0.052 0.000 0.177 660 N C -0.435 174.796 175.510 -0.464 0.000 1.024 660 N CA 0.796 53.471 53.050 -0.626 0.000 0.893 660 N CB -0.113 37.428 38.487 -1.577 0.000 0.980 660 N HN 0.580 nan 8.380 nan 0.000 0.439 661 Y N 1.129 121.166 120.300 -0.440 0.000 2.517 661 Y HA 0.315 4.896 4.550 0.052 0.000 0.328 661 Y C -2.748 173.118 175.900 -0.056 0.000 1.130 661 Y CA -2.740 55.239 58.100 -0.201 0.000 1.280 661 Y CB 0.832 39.157 38.460 -0.224 0.000 1.101 661 Y HN -0.094 nan 8.280 nan 0.000 0.610 662 P HA 0.054 nan 4.420 nan 0.000 0.272 662 P C -0.806 176.434 177.300 -0.100 0.000 1.223 662 P CA 0.177 63.237 63.100 -0.066 0.000 0.784 662 P CB 0.974 32.664 31.700 -0.017 0.000 0.923 663 Y N 2.648 122.888 120.300 -0.100 0.000 2.319 663 Y HA 0.361 4.942 4.550 0.052 0.000 0.328 663 Y C 0.142 176.033 175.900 -0.015 0.000 1.133 663 Y CA 0.374 58.441 58.100 -0.056 0.000 1.265 663 Y CB 0.547 39.057 38.460 0.084 0.000 1.218 663 Y HN 0.308 nan 8.280 nan 0.000 0.508 664 N N 4.497 122.863 118.700 -0.557 0.000 2.455 664 N HA 0.000 4.772 4.740 0.052 0.000 0.285 664 N C -0.194 174.899 175.510 -0.694 0.000 1.080 664 N CA -0.656 52.121 53.050 -0.454 0.000 0.932 664 N CB 0.520 38.857 38.487 -0.251 0.000 1.610 664 N HN 0.720 nan 8.380 nan 0.000 0.493 665 Y N 2.849 122.804 120.300 -0.575 0.000 2.333 665 Y HA -0.054 4.528 4.550 0.053 0.000 0.290 665 Y C 1.580 177.353 175.900 -0.211 0.000 1.144 665 Y CA 1.542 59.396 58.100 -0.410 0.000 1.228 665 Y CB -0.521 37.902 38.460 -0.062 0.000 0.985 665 Y HN 0.219 nan 8.280 nan 0.000 0.542 666 V N -1.131 118.318 119.914 -0.774 0.000 3.305 666 V HA 0.006 4.158 4.120 0.052 0.000 0.269 666 V C 1.385 177.319 176.094 -0.265 0.000 1.157 666 V CA 1.268 63.225 62.300 -0.571 0.000 1.157 666 V CB -0.655 30.822 31.823 -0.577 0.000 0.772 666 V HN 0.434 nan 8.190 nan 0.000 0.498 667 K N 0.233 120.481 120.400 -0.254 0.000 2.358 667 K HA 0.332 4.683 4.320 0.052 0.000 0.197 667 K C 0.317 176.869 176.600 -0.080 0.000 1.025 667 K CA -0.089 56.105 56.287 -0.155 0.000 1.104 667 K CB 1.087 33.475 32.500 -0.187 0.000 0.855 667 K HN 0.416 nan 8.250 nan 0.000 0.531 668 V N 1.547 121.419 119.914 -0.070 0.000 2.450 668 V HA 0.094 4.246 4.120 0.052 0.000 0.281 668 V C 1.235 177.388 176.094 0.098 0.000 1.019 668 V CA 1.213 63.541 62.300 0.046 0.000 1.062 668 V CB 0.416 32.307 31.823 0.114 0.000 0.979 668 V HN 0.739 nan 8.190 nan 0.000 0.477 669 G N 3.699 112.585 108.800 0.143 0.000 2.336 669 G HA2 -0.140 3.851 3.960 0.052 0.000 0.194 669 G HA3 -0.140 3.851 3.960 0.052 0.000 0.194 669 G C 0.114 175.126 174.900 0.186 0.000 0.999 669 G CA -0.220 44.998 45.100 0.197 0.000 0.669 669 G HN 0.587 nan 8.290 nan 0.000 0.482 670 E N 1.340 121.620 120.200 0.133 0.000 2.422 670 E HA 0.468 4.849 4.350 0.052 0.000 0.260 670 E C 1.048 177.715 176.600 0.112 0.000 1.108 670 E CA 0.465 56.937 56.400 0.119 0.000 0.943 670 E CB 0.218 30.004 29.700 0.144 0.000 0.961 670 E HN 0.727 nan 8.360 nan 0.000 0.443 671 Q N 1.449 121.292 119.800 0.072 0.000 2.283 671 Q HA -0.017 4.354 4.340 0.052 0.000 0.301 671 Q C 0.121 176.118 176.000 -0.005 0.000 1.063 671 Q CA 0.182 55.997 55.803 0.020 0.000 0.952 671 Q CB -0.111 28.629 28.738 0.003 0.000 1.166 671 Q HN 0.681 nan 8.270 nan 0.000 0.381 672 c N 6.189 124.734 118.600 -0.091 0.000 2.419 672 c HA 0.289 4.890 4.570 0.052 0.000 0.398 672 c C -1.463 172.535 174.090 -0.154 0.000 1.498 672 c CA -0.748 55.462 56.329 -0.198 0.000 1.494 672 c CB -0.348 41.982 42.510 -0.300 0.000 2.485 672 c HN 0.860 nan 8.230 nan 0.000 0.608 673 P HA 0.328 nan 4.420 nan 0.000 0.277 673 P C -0.627 176.589 177.300 -0.140 0.000 1.240 673 P CA -0.011 62.994 63.100 -0.159 0.000 0.798 673 P CB 0.574 32.108 31.700 -0.277 0.000 0.979 674 K N 2.170 122.444 120.400 -0.210 0.000 2.412 674 K HA 0.247 4.598 4.320 0.052 0.000 0.281 674 K C 0.230 176.438 176.600 -0.653 0.000 1.027 674 K CA -0.427 55.677 56.287 -0.304 0.000 0.989 674 K CB -0.545 31.806 32.500 -0.248 0.000 0.935 674 K HN 0.377 nan 8.250 nan 0.000 0.475 675 V N 3.561 123.068 119.914 -0.680 0.000 2.655 675 V HA 0.107 4.259 4.120 0.052 0.000 0.300 675 V C 0.554 175.979 176.094 -1.116 0.000 1.044 675 V CA -0.178 61.434 62.300 -1.146 0.000 1.095 675 V CB 0.742 32.009 31.823 -0.927 0.000 0.952 675 V HN 0.965 nan 8.190 nan 0.000 0.485 676 E N 2.525 121.749 120.200 -1.627 0.000 2.222 676 E HA 0.270 4.652 4.350 0.052 0.000 0.267 676 E C -0.071 176.174 176.600 -0.591 0.000 0.963 676 E CA -0.782 55.006 56.400 -1.020 0.000 0.837 676 E CB 1.226 30.255 29.700 -1.118 0.000 1.183 676 E HN 0.604 nan 8.360 nan 0.000 0.403 677 D N 0.446 120.688 120.400 -0.262 0.000 2.149 677 D HA -0.182 4.489 4.640 0.052 0.000 0.198 677 D C 1.577 177.902 176.300 0.042 0.000 0.990 677 D CA 1.581 55.539 54.000 -0.068 0.000 0.839 677 D CB -0.234 40.568 40.800 0.004 0.000 0.948 677 D HN 0.563 nan 8.370 nan 0.000 0.460 678 H N -2.574 116.551 119.070 0.092 0.000 2.547 678 H HA 0.110 4.698 4.556 0.052 0.000 0.266 678 H C -0.065 175.470 175.328 0.345 0.000 0.988 678 H CA -0.462 55.698 56.048 0.188 0.000 1.147 678 H CB -0.449 29.414 29.762 0.169 0.000 1.365 678 H HN -0.043 nan 8.280 nan 0.000 0.589 679 W N 2.008 123.124 121.300 -0.307 0.000 2.190 679 W HA 0.205 4.896 4.660 0.053 0.000 0.330 679 W C 0.374 176.971 176.519 0.130 0.000 1.299 679 W CA -1.339 55.930 57.345 -0.127 0.000 1.215 679 W CB 0.367 29.737 29.460 -0.150 0.000 1.147 679 W HN 0.187 nan 8.180 nan 0.000 0.563 680 M N 4.259 124.019 119.600 0.267 0.000 2.188 680 M HA 0.245 4.757 4.480 0.052 0.000 0.357 680 M C -0.122 176.151 176.300 -0.045 0.000 1.204 680 M CA -0.193 55.179 55.300 0.120 0.000 1.095 680 M CB 0.543 33.168 32.600 0.041 0.000 1.604 680 M HN 0.316 nan 8.290 nan 0.000 0.464 681 N N 5.196 123.724 118.700 -0.286 0.000 2.500 681 N HA 0.225 4.996 4.740 0.052 0.000 0.236 681 N C -0.084 175.205 175.510 -0.370 0.000 1.022 681 N CA -0.122 52.468 53.050 -0.766 0.000 0.935 681 N CB 0.356 38.252 38.487 -0.984 0.000 1.147 681 N HN 0.927 nan 8.380 nan 0.000 0.512 682 L N 1.541 122.599 121.223 -0.276 0.000 2.610 682 L HA 0.090 4.462 4.340 0.052 0.000 0.232 682 L C 0.419 177.264 176.870 -0.041 0.000 1.149 682 L CA 0.175 54.932 54.840 -0.138 0.000 0.872 682 L CB -0.067 41.941 42.059 -0.086 0.000 0.992 682 L HN 0.551 nan 8.230 nan 0.000 0.447 683 W N 0.751 121.871 121.300 -0.299 0.000 2.693 683 W HA 0.230 4.921 4.660 0.052 0.000 0.415 683 W C 0.139 176.531 176.519 -0.212 0.000 0.932 683 W CA -1.365 55.844 57.345 -0.227 0.000 2.200 683 W CB 0.074 29.431 29.460 -0.173 0.000 1.188 683 W HN -0.054 nan 8.180 nan 0.000 0.665 684 D N 0.934 121.185 120.400 -0.249 0.000 2.424 684 D HA -0.003 4.668 4.640 0.052 0.000 0.244 684 D C 0.978 177.060 176.300 -0.363 0.000 1.134 684 D CA 1.289 55.124 54.000 -0.275 0.000 0.881 684 D CB 0.569 41.259 40.800 -0.182 0.000 1.191 684 D HN 0.047 nan 8.370 nan 0.000 0.445 685 N N 0.882 119.371 118.700 -0.352 0.000 2.857 685 N HA -0.157 4.614 4.740 0.052 0.000 0.242 685 N C 0.312 175.554 175.510 -0.447 0.000 0.983 685 N CA 1.186 54.049 53.050 -0.313 0.000 0.934 685 N CB -1.536 36.848 38.487 -0.172 0.000 1.115 685 N HN 0.476 nan 8.380 nan 0.000 0.593 686 G N -0.338 107.986 108.800 -0.793 0.000 2.507 686 G HA2 0.625 4.617 3.960 0.052 0.000 0.271 686 G HA3 0.625 4.617 3.960 0.052 0.000 0.271 686 G C 0.173 174.420 174.900 -1.088 0.000 1.189 686 G CA 0.681 45.183 45.100 -0.997 0.000 0.859 686 G HN 0.590 nan 8.290 nan 0.000 0.542 687 K N -0.011 120.110 120.400 -0.465 0.000 2.578 687 K HA 0.679 5.030 4.320 0.052 0.000 0.287 687 K C -1.196 175.505 176.600 0.169 0.000 1.010 687 K CA -0.758 55.450 56.287 -0.133 0.000 0.889 687 K CB 1.025 33.432 32.500 -0.154 0.000 1.514 687 K HN 0.616 nan 8.250 nan 0.000 0.424 688 I N 1.625 122.322 120.570 0.213 0.000 2.359 688 I HA 0.393 4.594 4.170 0.052 0.000 0.294 688 I C -0.488 175.603 176.117 -0.043 0.000 0.987 688 I CA -1.082 60.286 61.300 0.113 0.000 1.225 688 I CB 1.537 39.588 38.000 0.085 0.000 1.366 688 I HN 0.498 nan 8.210 nan 0.000 0.466 689 L N 6.909 128.119 121.223 -0.021 0.000 2.395 689 L HA 0.279 4.650 4.340 0.052 0.000 0.269 689 L C 0.491 177.297 176.870 -0.107 0.000 1.133 689 L CA 0.082 54.898 54.840 -0.041 0.000 0.812 689 L CB -0.035 42.044 42.059 0.033 0.000 1.125 689 L HN 0.464 nan 8.230 nan 0.000 0.452 701 K N 0.431 120.819 120.400 -0.019 0.000 2.243 701 K HA 0.265 4.617 4.320 0.052 0.000 0.201 701 K C 1.841 178.444 176.600 0.006 0.000 1.051 701 K CA 0.827 57.076 56.287 -0.063 0.000 0.970 701 K CB 0.541 32.834 32.500 -0.344 0.000 0.755 701 K HN 0.821 nan 8.250 nan 0.000 0.465 702 G N 1.154 109.946 108.800 -0.014 0.000 2.195 702 G HA2 -0.247 3.744 3.960 0.052 0.000 0.224 702 G HA3 -0.247 3.744 3.960 0.052 0.000 0.224 702 G C -0.090 174.943 174.900 0.221 0.000 0.990 702 G CA 0.355 45.498 45.100 0.073 0.000 0.639 702 G HN 0.411 nan 8.290 nan 0.000 0.514 703 Y N -0.964 119.403 120.300 0.112 0.000 2.615 703 Y HA 0.817 5.398 4.550 0.052 0.000 0.341 703 Y C -0.363 175.598 175.900 0.101 0.000 1.089 703 Y CA -0.897 57.318 58.100 0.191 0.000 1.049 703 Y CB 0.988 39.620 38.460 0.285 0.000 1.296 703 Y HN 0.128 nan 8.280 nan 0.000 0.470 704 T N 1.879 116.535 114.554 0.171 0.000 2.824 704 T HA 0.843 5.224 4.350 0.052 0.000 0.282 704 T C -0.868 173.829 174.700 -0.006 0.000 0.993 704 T CA -0.469 61.606 62.100 -0.042 0.000 0.967 704 T CB 1.319 70.161 68.868 -0.043 0.000 0.960 704 T HN 0.994 nan 8.240 nan 0.000 0.441 705 A N 2.759 125.464 122.820 -0.191 0.000 2.435 705 A HA 0.880 5.231 4.320 0.052 0.000 0.304 705 A C -1.873 175.484 177.584 -0.378 0.000 1.064 705 A CA -0.789 51.189 52.037 -0.098 0.000 0.727 705 A CB 1.202 20.302 19.000 0.167 0.000 1.284 705 A HN 0.818 nan 8.150 nan 0.000 0.415 706 Y N 0.460 120.888 120.300 0.213 0.000 2.492 706 Y HA 0.515 5.096 4.550 0.052 0.000 0.346 706 Y C -0.228 175.866 175.900 0.324 0.000 0.997 706 Y CA -0.785 57.504 58.100 0.315 0.000 1.025 706 Y CB 2.210 40.865 38.460 0.325 0.000 1.263 706 Y HN 0.551 nan 8.280 nan 0.000 0.454 707 E N 0.942 121.417 120.200 0.458 0.000 2.145 707 E HA 0.181 4.563 4.350 0.052 0.000 0.270 707 E C 0.479 177.110 176.600 0.051 0.000 0.906 707 E CA -0.225 56.291 56.400 0.192 0.000 0.761 707 E CB 1.783 31.529 29.700 0.076 0.000 1.116 707 E HN 0.789 nan 8.360 nan 0.000 0.408 708 S N 2.990 118.518 115.700 -0.287 0.000 2.387 708 S HA -0.290 4.211 4.470 0.052 0.000 0.230 708 S C 1.505 175.962 174.600 -0.238 0.000 1.035 708 S CA 1.730 59.477 58.200 -0.755 0.000 1.014 708 S CB -0.213 62.622 63.200 -0.607 0.000 0.836 708 S HN 0.525 nan 8.310 nan 0.000 0.466 709 E N 1.857 122.001 120.200 -0.093 0.000 2.268 709 E HA -0.070 4.311 4.350 0.052 0.000 0.195 709 E C 1.905 178.532 176.600 0.047 0.000 0.995 709 E CA 0.870 57.288 56.400 0.030 0.000 0.836 709 E CB -0.541 29.198 29.700 0.066 0.000 0.763 709 E HN 0.585 nan 8.360 nan 0.000 0.491 710 R N -0.850 119.672 120.500 0.036 0.000 2.307 710 R HA 0.107 4.479 4.340 0.052 0.000 0.199 710 R C 0.343 176.537 176.300 -0.176 0.000 1.000 710 R CA 0.597 56.670 56.100 -0.044 0.000 1.023 710 R CB -0.051 30.212 30.300 -0.061 0.000 0.908 710 R HN 0.224 nan 8.270 nan 0.000 0.473 711 F N -1.781 118.131 119.950 -0.063 0.000 2.668 711 F HA 0.145 4.703 4.527 0.051 0.000 0.301 711 F C 1.577 177.361 175.800 -0.027 0.000 1.106 711 F CA -0.429 57.542 58.000 -0.048 0.000 1.289 711 F CB 0.105 39.032 39.000 -0.122 0.000 1.006 711 F HN 0.038 nan 8.300 nan 0.000 0.535 712 H N 0.599 119.691 119.070 0.038 0.000 2.394 712 H HA -0.172 4.414 4.556 0.050 0.000 0.297 712 H C 1.125 176.480 175.328 0.045 0.000 1.113 712 H CA 2.267 58.328 56.048 0.021 0.000 1.277 712 H CB 0.119 29.875 29.762 -0.009 0.000 1.370 712 H HN 0.057 nan 8.280 nan 0.000 0.506 713 D N -0.593 119.829 120.400 0.036 0.000 2.402 713 D HA 0.027 4.698 4.640 0.052 0.000 0.216 713 D C -0.298 176.025 176.300 0.037 0.000 1.128 713 D CA 0.121 54.114 54.000 -0.011 0.000 0.833 713 D CB 0.093 40.917 40.800 0.040 0.000 0.971 713 D HN 0.589 nan 8.370 nan 0.000 0.503 714 N N 0.501 119.263 118.700 0.103 0.000 2.697 714 N HA 0.043 4.814 4.740 0.052 0.000 0.253 714 N C 0.450 176.124 175.510 0.273 0.000 1.604 714 N CA -0.304 52.846 53.050 0.166 0.000 0.772 714 N CB 0.306 38.887 38.487 0.157 0.000 1.267 714 N HN -0.210 nan 8.380 nan 0.000 0.510 715 M N 0.522 120.248 119.600 0.212 0.000 2.476 715 M HA 0.076 4.587 4.480 0.052 0.000 0.262 715 M C 0.542 176.971 176.300 0.216 0.000 1.079 715 M CA 1.257 56.681 55.300 0.207 0.000 1.104 715 M CB -0.151 32.547 32.600 0.162 0.000 1.409 715 M HN 0.157 nan 8.290 nan 0.000 0.467 716 D N -0.152 120.387 120.400 0.231 0.000 2.178 716 D HA -0.043 4.628 4.640 0.052 0.000 0.202 716 D C 1.916 178.284 176.300 0.113 0.000 0.974 716 D CA 1.480 55.590 54.000 0.183 0.000 0.841 716 D CB -0.198 40.685 40.800 0.138 0.000 0.953 716 D HN 0.440 nan 8.370 nan 0.000 0.478 717 A N 0.177 123.091 122.820 0.156 0.000 1.929 717 A HA -0.117 4.235 4.320 0.052 0.000 0.216 717 A C 2.020 179.582 177.584 -0.036 0.000 1.176 717 A CA 0.623 52.741 52.037 0.135 0.000 0.628 717 A CB -0.806 18.379 19.000 0.308 0.000 0.816 717 A HN 0.205 nan 8.150 nan 0.000 0.444 718 F N 0.712 120.452 119.950 -0.351 0.000 2.102 718 F HA -0.135 4.423 4.527 0.051 0.000 0.298 718 F C 2.255 177.850 175.800 -0.342 0.000 1.105 718 F CA 1.798 59.361 58.000 -0.728 0.000 1.239 718 F CB -0.338 38.244 39.000 -0.698 0.000 0.991 718 F HN 0.027 nan 8.300 nan 0.000 0.474 719 V N 0.111 119.979 119.914 -0.077 0.000 2.343 719 V HA -0.314 3.837 4.120 0.052 0.000 0.247 719 V C 2.572 178.610 176.094 -0.093 0.000 1.051 719 V CA 2.227 64.517 62.300 -0.015 0.000 1.036 719 V CB -1.046 30.754 31.823 -0.039 0.000 0.654 719 V HN 0.342 nan 8.190 nan 0.000 0.451 720 K N -0.213 120.116 120.400 -0.118 0.000 2.057 720 K HA -0.099 4.252 4.320 0.052 0.000 0.207 720 K C 1.941 178.439 176.600 -0.170 0.000 1.049 720 K CA 1.567 57.782 56.287 -0.121 0.000 0.931 720 K CB -0.627 31.835 32.500 -0.064 0.000 0.714 720 K HN 0.602 nan 8.250 nan 0.000 0.440 721 I N 0.280 120.687 120.570 -0.273 0.000 2.163 721 I HA -0.226 3.975 4.170 0.052 0.000 0.243 721 I C 2.434 178.348 176.117 -0.339 0.000 1.085 721 I CA 1.938 63.026 61.300 -0.354 0.000 1.347 721 I CB -0.258 37.337 38.000 -0.675 0.000 1.044 721 I HN 0.223 nan 8.210 nan 0.000 0.408 722 I N 0.330 120.629 120.570 -0.451 0.000 2.252 722 I HA -0.283 3.919 4.170 0.052 0.000 0.245 722 I C 2.477 178.465 176.117 -0.216 0.000 1.102 722 I CA 1.395 62.423 61.300 -0.453 0.000 1.385 722 I CB -0.374 37.149 38.000 -0.796 0.000 1.064 722 I HN 0.131 nan 8.210 nan 0.000 0.414 723 K N 0.278 120.599 120.400 -0.131 0.000 2.032 723 K HA -0.165 4.186 4.320 0.052 0.000 0.209 723 K C 2.111 178.733 176.600 0.037 0.000 1.048 723 K CA 2.041 58.276 56.287 -0.086 0.000 0.927 723 K CB -0.392 31.894 32.500 -0.357 0.000 0.712 723 K HN 0.309 nan 8.250 nan 0.000 0.441 724 T N 1.471 116.008 114.554 -0.028 0.000 2.720 724 T HA -0.125 4.256 4.350 0.052 0.000 0.268 724 T C 1.606 176.323 174.700 0.028 0.000 1.037 724 T CA 1.247 63.353 62.100 0.009 0.000 1.144 724 T CB -0.107 68.751 68.868 -0.015 0.000 0.864 724 T HN 0.219 nan 8.240 nan 0.000 0.444 725 E N 0.736 120.935 120.200 -0.003 0.000 2.106 725 E HA -0.034 4.348 4.350 0.052 0.000 0.192 725 E C 2.522 179.149 176.600 0.045 0.000 0.984 725 E CA 0.571 56.984 56.400 0.022 0.000 0.806 725 E CB -0.578 29.118 29.700 -0.006 0.000 0.750 725 E HN 0.326 nan 8.360 nan 0.000 0.458 726 V N 1.545 121.489 119.914 0.049 0.000 2.343 726 V HA -0.260 3.892 4.120 0.052 0.000 0.247 726 V C 2.434 178.582 176.094 0.090 0.000 1.051 726 V CA 1.652 64.004 62.300 0.087 0.000 1.036 726 V CB -0.491 31.435 31.823 0.172 0.000 0.654 726 V HN 0.251 nan 8.190 nan 0.000 0.451 727 M N -0.144 119.527 119.600 0.119 0.000 2.132 727 M HA -0.130 4.381 4.480 0.052 0.000 0.263 727 M C 1.990 178.325 176.300 0.059 0.000 1.065 727 M CA 1.637 56.992 55.300 0.092 0.000 1.122 727 M CB -0.468 32.202 32.600 0.117 0.000 1.365 727 M HN 0.369 nan 8.290 nan 0.000 0.411 728 N N 0.147 118.881 118.700 0.057 0.000 2.336 728 N HA -0.008 4.764 4.740 0.052 0.000 0.177 728 N C 1.151 176.683 175.510 0.037 0.000 1.018 728 N CA 1.000 54.078 53.050 0.047 0.000 0.878 728 N CB 0.114 38.631 38.487 0.050 0.000 0.997 728 N HN 0.334 nan 8.380 nan 0.000 0.433 729 K N -0.924 119.501 120.400 0.042 0.000 2.373 729 K HA 0.254 4.606 4.320 0.052 0.000 0.200 729 K C 0.613 177.208 176.600 -0.008 0.000 1.054 729 K CA 0.391 56.689 56.287 0.017 0.000 1.065 729 K CB 1.271 33.805 32.500 0.057 0.000 0.886 729 K HN 0.149 nan 8.250 nan 0.000 0.546 730 G N 1.821 110.631 108.800 0.015 0.000 2.225 730 G HA2 -0.293 3.699 3.960 0.052 0.000 0.254 730 G HA3 -0.293 3.699 3.960 0.052 0.000 0.254 730 G C 0.050 174.974 174.900 0.041 0.000 0.988 730 G CA 0.445 45.545 45.100 0.000 0.000 0.625 730 G HN 0.471 nan 8.290 nan 0.000 0.527 731 S N -2.170 113.582 115.700 0.086 0.000 2.633 731 S HA 0.761 5.262 4.470 0.052 0.000 0.271 731 S C -0.684 173.941 174.600 0.042 0.000 1.112 731 S CA 0.189 58.454 58.200 0.107 0.000 0.828 731 S CB 2.012 65.346 63.200 0.223 0.000 1.086 731 S HN 1.937 nan 8.310 nan 0.000 0.461 732 V N -0.980 118.834 119.914 -0.167 0.000 3.046 732 V HA 0.805 4.957 4.120 0.052 0.000 0.316 732 V C -0.465 175.328 176.094 -0.502 0.000 1.104 732 V CA -1.314 60.718 62.300 -0.447 0.000 1.006 732 V CB 1.217 32.822 31.823 -0.365 0.000 1.058 732 V HN 0.984 nan 8.190 nan 0.000 0.440 733 I N 2.346 122.520 120.570 -0.659 0.000 2.395 733 I HA 0.717 4.918 4.170 0.052 0.000 0.289 733 I C 0.514 176.431 176.117 -0.334 0.000 1.023 733 I CA -0.011 61.000 61.300 -0.481 0.000 1.350 733 I CB 1.327 39.018 38.000 -0.516 0.000 1.409 733 I HN 0.999 nan 8.210 nan 0.000 0.507 734 A N 5.990 128.615 122.820 -0.324 0.000 2.401 734 A HA 0.738 5.089 4.320 0.052 0.000 0.310 734 A C -1.610 175.803 177.584 -0.285 0.000 1.075 734 A CA -0.407 51.496 52.037 -0.224 0.000 0.746 734 A CB 0.980 19.837 19.000 -0.239 0.000 1.277 734 A HN 0.568 nan 8.150 nan 0.000 0.425 735 Y N 0.948 121.186 120.300 -0.103 0.000 2.352 735 Y HA 0.610 5.191 4.550 0.051 0.000 0.339 735 Y C 0.392 176.221 175.900 -0.119 0.000 0.992 735 Y CA -0.181 57.858 58.100 -0.102 0.000 1.100 735 Y CB 1.714 40.132 38.460 -0.070 0.000 1.192 735 Y HN 0.751 nan 8.280 nan 0.000 0.458 736 I N -0.299 120.251 120.570 -0.033 0.000 3.206 736 I HA 0.706 4.908 4.170 0.052 0.000 0.313 736 I C -1.237 174.867 176.117 -0.022 0.000 1.103 736 I CA -1.606 59.602 61.300 -0.153 0.000 0.985 736 I CB 2.042 39.815 38.000 -0.379 0.000 1.240 736 I HN 0.219 nan 8.210 nan 0.000 0.464 737 K N 2.403 122.782 120.400 -0.034 0.000 2.262 737 K HA 0.574 4.925 4.320 0.052 0.000 0.282 737 K C 0.582 177.229 176.600 0.077 0.000 1.066 737 K CA 0.333 56.639 56.287 0.032 0.000 0.901 737 K CB 1.261 33.783 32.500 0.037 0.000 1.089 737 K HN 0.740 nan 8.250 nan 0.000 0.476 738 A N 4.641 127.504 122.820 0.072 0.000 1.917 738 A HA -0.270 4.082 4.320 0.052 0.000 0.219 738 A C 1.630 179.266 177.584 0.086 0.000 1.182 738 A CA 2.096 54.156 52.037 0.038 0.000 0.633 738 A CB -0.738 18.259 19.000 -0.006 0.000 0.819 738 A HN 0.955 nan 8.150 nan 0.000 0.448 739 E N -0.215 120.033 120.200 0.080 0.000 2.187 739 E HA -0.275 4.106 4.350 0.052 0.000 0.199 739 E C 1.241 177.926 176.600 0.142 0.000 1.004 739 E CA 1.483 57.937 56.400 0.090 0.000 0.813 739 E CB -0.588 29.160 29.700 0.080 0.000 0.736 739 E HN 0.555 nan 8.360 nan 0.000 0.468 740 N N 0.900 119.723 118.700 0.205 0.000 2.512 740 N HA -0.072 4.699 4.740 0.052 0.000 0.183 740 N C 1.476 177.154 175.510 0.280 0.000 1.073 740 N CA 1.369 54.600 53.050 0.302 0.000 0.911 740 N CB 0.644 39.428 38.487 0.494 0.000 0.964 740 N HN 0.393 nan 8.380 nan 0.000 0.447 741 V N -2.763 117.254 119.914 0.173 0.000 3.121 741 V HA 0.378 4.530 4.120 0.052 0.000 0.344 741 V C 0.936 176.940 176.094 -0.150 0.000 1.390 741 V CA 0.061 62.316 62.300 -0.076 0.000 1.177 741 V CB -0.221 31.395 31.823 -0.344 0.000 1.163 741 V HN -0.034 nan 8.190 nan 0.000 0.484 742 M N 1.500 121.129 119.600 0.048 0.000 2.484 742 M HA 0.467 4.979 4.480 0.052 0.000 0.307 742 M C 1.231 177.607 176.300 0.127 0.000 1.149 742 M CA 0.028 55.369 55.300 0.068 0.000 0.972 742 M CB 0.780 33.407 32.600 0.045 0.000 1.400 742 M HN 0.520 nan 8.290 nan 0.000 0.508 743 G N -0.113 108.792 108.800 0.175 0.000 2.414 743 G HA2 -0.086 3.906 3.960 0.052 0.000 0.236 743 G HA3 -0.086 3.906 3.960 0.052 0.000 0.236 743 G C 0.288 175.286 174.900 0.162 0.000 1.293 743 G CA -0.099 45.113 45.100 0.187 0.000 0.869 743 G HN 0.676 nan 8.290 nan 0.000 0.556 744 Y N -0.514 119.846 120.300 0.100 0.000 2.403 744 Y HA 0.064 4.643 4.550 0.049 0.000 0.291 744 Y C 1.676 177.621 175.900 0.075 0.000 1.143 744 Y CA 1.375 59.521 58.100 0.076 0.000 1.257 744 Y CB 0.333 38.823 38.460 0.050 0.000 0.984 744 Y HN 0.486 nan 8.280 nan 0.000 0.550 745 E N 0.088 119.961 120.200 -0.545 0.000 2.736 745 E HA 0.146 4.527 4.350 0.052 0.000 0.208 745 E C -0.851 175.617 176.600 -0.221 0.000 0.996 745 E CA -0.699 55.450 56.400 -0.417 0.000 1.104 745 E CB -0.278 29.034 29.700 -0.646 0.000 1.111 745 E HN 0.306 nan 8.360 nan 0.000 0.455 746 F N 1.209 121.025 119.950 -0.223 0.000 2.578 746 F HA 0.065 4.625 4.527 0.054 0.000 0.376 746 F C -0.287 175.356 175.800 -0.262 0.000 1.085 746 F CA 0.654 58.526 58.000 -0.214 0.000 1.260 746 F CB 0.691 39.594 39.000 -0.161 0.000 1.095 746 F HN -0.158 nan 8.300 nan 0.000 0.573 747 S N 3.842 119.104 115.700 -0.729 0.000 2.557 747 S HA 0.378 4.880 4.470 0.052 0.000 0.291 747 S C 0.788 175.002 174.600 -0.642 0.000 1.116 747 S CA -0.322 57.571 58.200 -0.512 0.000 0.992 747 S CB 1.676 64.660 63.200 -0.359 0.000 1.028 747 S HN 0.920 nan 8.310 nan 0.000 0.484 748 G N 1.637 110.191 108.800 -0.409 0.000 2.422 748 G HA2 -0.158 3.834 3.960 0.052 0.000 0.218 748 G HA3 -0.158 3.834 3.960 0.052 0.000 0.218 748 G C 1.317 176.083 174.900 -0.224 0.000 1.140 748 G CA 0.507 45.442 45.100 -0.275 0.000 0.775 748 G HN 0.527 nan 8.290 nan 0.000 0.545 749 K N 0.231 120.492 120.400 -0.232 0.000 2.167 749 K HA 0.160 4.511 4.320 0.052 0.000 0.203 749 K C 1.180 177.635 176.600 -0.241 0.000 1.052 749 K CA 0.350 56.518 56.287 -0.199 0.000 0.956 749 K CB -0.046 32.360 32.500 -0.156 0.000 0.735 749 K HN 0.454 nan 8.250 nan 0.000 0.451 750 K N 0.952 121.188 120.400 -0.274 0.000 2.295 750 K HA 0.199 4.550 4.320 0.052 0.000 0.270 750 K C -0.157 176.239 176.600 -0.341 0.000 1.011 750 K CA -0.276 55.842 56.287 -0.283 0.000 0.953 750 K CB 1.098 33.432 32.500 -0.277 0.000 0.956 750 K HN -0.073 nan 8.250 nan 0.000 0.477 751 V N 4.379 124.064 119.914 -0.382 0.000 2.470 751 V HA -0.022 4.129 4.120 0.052 0.000 0.276 751 V C 0.325 176.254 176.094 -0.275 0.000 1.040 751 V CA -0.337 61.699 62.300 -0.440 0.000 1.008 751 V CB 0.758 32.066 31.823 -0.859 0.000 0.990 751 V HN 0.605 nan 8.190 nan 0.000 0.477 752 Q N 3.472 123.141 119.800 -0.219 0.000 2.314 752 Q HA 0.244 4.616 4.340 0.052 0.000 0.258 752 Q C -0.160 175.792 176.000 -0.080 0.000 0.954 752 Q CA -0.178 55.514 55.803 -0.184 0.000 0.890 752 Q CB 0.732 29.349 28.738 -0.201 0.000 1.210 752 Q HN 0.654 nan 8.270 nan 0.000 0.410 753 N N 3.005 121.684 118.700 -0.035 0.000 2.621 753 N HA 0.369 5.140 4.740 0.052 0.000 0.237 753 N C -1.563 173.971 175.510 0.040 0.000 0.997 753 N CA -0.100 52.974 53.050 0.040 0.000 0.918 753 N CB 0.288 38.822 38.487 0.079 0.000 1.122 753 N HN 0.405 nan 8.380 nan 0.000 0.510 754 L N 1.448 122.688 121.223 0.028 0.000 2.354 754 L HA 0.614 4.986 4.340 0.052 0.000 0.269 754 L C -0.143 176.841 176.870 0.190 0.000 1.005 754 L CA -1.074 53.802 54.840 0.060 0.000 0.819 754 L CB 1.941 43.914 42.059 -0.143 0.000 1.311 754 L HN 0.312 nan 8.230 nan 0.000 0.423 755 c N 1.075 119.816 118.600 0.235 0.000 2.422 755 c HA 0.707 5.308 4.570 0.052 0.000 0.364 755 c C 1.121 175.476 174.090 0.442 0.000 1.251 755 c CA -0.279 56.221 56.329 0.284 0.000 2.441 755 c CB 0.890 43.537 42.510 0.227 0.000 2.393 755 c HN 0.947 nan 8.230 nan 0.000 0.606 756 G N 0.189 109.243 108.800 0.424 0.000 2.753 756 G HA2 0.568 4.559 3.960 0.052 0.000 0.285 756 G HA3 0.568 4.559 3.960 0.052 0.000 0.285 756 G C -1.596 173.516 174.900 0.354 0.000 1.344 756 G CA 0.011 45.342 45.100 0.385 0.000 1.050 756 G HN 0.711 nan 8.290 nan 0.000 0.532 757 D N -2.680 117.847 120.400 0.211 0.000 2.493 757 D HA 0.317 4.988 4.640 0.052 0.000 0.239 757 D C 0.858 176.916 176.300 -0.403 0.000 1.049 757 D CA -0.444 53.568 54.000 0.020 0.000 1.008 757 D CB 1.717 42.519 40.800 0.003 0.000 1.398 757 D HN 0.259 nan 8.370 nan 0.000 0.513 758 D N -0.729 119.190 120.400 -0.801 0.000 2.264 758 D HA -0.053 4.618 4.640 0.052 0.000 0.208 758 D C 0.653 176.798 176.300 -0.259 0.000 0.966 758 D CA 0.898 54.290 54.000 -1.014 0.000 0.864 758 D CB -0.525 39.800 40.800 -0.792 0.000 0.933 758 D HN 0.366 nan 8.370 nan 0.000 0.499 759 T N -3.440 110.981 114.554 -0.222 0.000 2.858 759 T HA 0.791 5.173 4.350 0.052 0.000 0.285 759 T C -0.598 173.827 174.700 -0.457 0.000 1.052 759 T CA -0.591 61.307 62.100 -0.336 0.000 1.009 759 T CB 2.178 70.915 68.868 -0.218 0.000 1.241 759 T HN 0.241 nan 8.240 nan 0.000 0.542 760 A N 0.212 122.700 122.820 -0.554 0.000 2.527 760 A HA 0.815 5.166 4.320 0.052 0.000 0.293 760 A C -0.694 176.816 177.584 -0.123 0.000 1.117 760 A CA -0.393 51.464 52.037 -0.299 0.000 0.723 760 A CB 1.553 20.364 19.000 -0.315 0.000 1.313 760 A HN 1.003 nan 8.150 nan 0.000 0.411 761 D N -1.418 119.018 120.400 0.060 0.000 2.530 761 D HA 0.190 4.861 4.640 0.052 0.000 0.290 761 D C -0.365 176.102 176.300 0.279 0.000 1.398 761 D CA 0.293 54.368 54.000 0.124 0.000 0.848 761 D CB -0.527 40.309 40.800 0.060 0.000 1.279 761 D HN 0.512 nan 8.370 nan 0.000 0.483 762 H N 0.484 119.660 119.070 0.176 0.000 3.042 762 H HA 0.707 5.294 4.556 0.052 0.000 0.345 762 H C -1.433 173.711 175.328 -0.306 0.000 1.052 762 H CA -0.379 55.669 56.048 -0.000 0.000 1.311 762 H CB 1.761 31.502 29.762 -0.036 0.000 1.810 762 H HN 0.161 nan 8.280 nan 0.000 0.505 763 A N 4.209 126.460 122.820 -0.948 0.000 2.331 763 A HA 0.652 5.003 4.320 0.052 0.000 0.283 763 A C -0.199 176.854 177.584 -0.885 0.000 1.142 763 A CA 0.241 51.593 52.037 -1.141 0.000 0.812 763 A CB 0.052 18.502 19.000 -0.916 0.000 1.074 763 A HN 0.794 nan 8.150 nan 0.000 0.497 764 V N 0.278 119.816 119.914 -0.628 0.000 3.105 764 V HA 0.708 4.860 4.120 0.052 0.000 0.311 764 V C -0.660 175.209 176.094 -0.376 0.000 1.282 764 V CA -1.280 60.751 62.300 -0.447 0.000 1.065 764 V CB 1.953 33.620 31.823 -0.261 0.000 1.136 764 V HN 0.786 nan 8.190 nan 0.000 0.469 765 N N 0.096 118.606 118.700 -0.316 0.000 2.225 765 N HA 0.606 5.377 4.740 0.052 0.000 0.298 765 N C -1.402 173.982 175.510 -0.208 0.000 1.076 765 N CA -0.307 52.592 53.050 -0.251 0.000 0.792 765 N CB 2.645 41.026 38.487 -0.176 0.000 1.498 765 N HN 0.680 nan 8.380 nan 0.000 0.474 766 I N 1.674 122.112 120.570 -0.221 0.000 2.325 766 I HA 0.093 4.294 4.170 0.052 0.000 0.291 766 I C 1.454 177.531 176.117 -0.066 0.000 1.019 766 I CA -0.374 60.809 61.300 -0.195 0.000 1.302 766 I CB 1.113 38.844 38.000 -0.448 0.000 1.401 766 I HN 0.412 nan 8.210 nan 0.000 0.485 767 V N 2.421 122.348 119.914 0.022 0.000 3.432 767 V HA 0.713 4.864 4.120 0.052 0.000 0.298 767 V C 0.457 176.552 176.094 0.002 0.000 1.464 767 V CA 0.442 62.785 62.300 0.072 0.000 1.046 767 V CB 0.036 31.950 31.823 0.152 0.000 0.887 767 V HN 0.848 nan 8.190 nan 0.000 0.441 768 G N -0.093 108.721 108.800 0.023 0.000 2.340 768 G HA2 0.615 4.607 3.960 0.052 0.000 0.299 768 G HA3 0.615 4.607 3.960 0.052 0.000 0.299 768 G C -1.562 173.381 174.900 0.072 0.000 1.291 768 G CA -0.072 44.929 45.100 -0.164 0.000 0.841 768 G HN 1.139 nan 8.290 nan 0.000 0.500 769 Y N -3.012 117.252 120.300 -0.059 0.000 2.774 769 Y HA 0.774 5.354 4.550 0.051 0.000 0.346 769 Y C 0.066 175.668 175.900 -0.496 0.000 1.222 769 Y CA -0.705 57.262 58.100 -0.221 0.000 1.088 769 Y CB 0.870 39.255 38.460 -0.125 0.000 1.354 769 Y HN 1.904 nan 8.280 nan 0.000 0.455 770 G N 0.603 108.988 108.800 -0.692 0.000 2.430 770 G HA2 0.433 4.425 3.960 0.052 0.000 0.300 770 G HA3 0.433 4.425 3.960 0.052 0.000 0.300 770 G C -2.350 172.254 174.900 -0.494 0.000 1.330 770 G CA -1.310 43.537 45.100 -0.421 0.000 0.813 770 G HN 0.629 nan 8.290 nan 0.000 0.487 771 N N -0.546 118.143 118.700 -0.018 0.000 2.430 771 N HA 0.749 5.520 4.740 0.052 0.000 0.298 771 N C -1.086 174.643 175.510 0.366 0.000 1.130 771 N CA -0.260 52.859 53.050 0.115 0.000 0.894 771 N CB 1.914 40.433 38.487 0.053 0.000 1.209 771 N HN 0.761 nan 8.380 nan 0.000 0.503 772 Y N -2.798 117.591 120.300 0.149 0.000 2.655 772 Y HA 0.686 5.262 4.550 0.043 0.000 0.336 772 Y C -1.468 174.472 175.900 0.066 0.000 1.154 772 Y CA -1.163 57.026 58.100 0.148 0.000 1.055 772 Y CB 0.760 39.348 38.460 0.213 0.000 1.295 772 Y HN 0.100 nan 8.280 nan 0.000 0.465 773 V N 4.003 123.903 119.914 -0.023 0.000 2.370 773 V HA 0.272 4.423 4.120 0.052 0.000 0.283 773 V C -0.274 175.749 176.094 -0.119 0.000 1.023 773 V CA -0.762 61.443 62.300 -0.159 0.000 0.857 773 V CB 0.819 32.611 31.823 -0.053 0.000 0.985 773 V HN 0.898 nan 8.190 nan 0.000 0.443 774 N N 3.541 122.082 118.700 -0.266 0.000 2.374 774 N HA 0.082 4.853 4.740 0.052 0.000 0.284 774 N C 1.454 176.974 175.510 0.016 0.000 1.280 774 N CA 0.071 53.096 53.050 -0.041 0.000 0.963 774 N CB 0.284 38.720 38.487 -0.085 0.000 1.141 774 N HN 0.505 nan 8.380 nan 0.000 0.565 775 S N -1.677 114.052 115.700 0.049 0.000 2.447 775 S HA -0.089 4.412 4.470 0.052 0.000 0.233 775 S C 0.812 175.415 174.600 0.005 0.000 1.006 775 S CA 0.802 59.018 58.200 0.027 0.000 0.957 775 S CB -0.555 62.661 63.200 0.028 0.000 0.773 775 S HN 0.685 nan 8.310 nan 0.000 0.507 776 E N 0.506 120.702 120.200 -0.007 0.000 2.463 776 E HA 0.325 4.706 4.350 0.052 0.000 0.193 776 E C 1.042 177.623 176.600 -0.032 0.000 1.041 776 E CA 0.136 56.526 56.400 -0.017 0.000 0.879 776 E CB 0.097 29.788 29.700 -0.015 0.000 0.997 776 E HN 0.687 nan 8.360 nan 0.000 0.478 777 G N 1.790 110.566 108.800 -0.040 0.000 2.141 777 G HA2 -0.275 3.716 3.960 0.052 0.000 0.242 777 G HA3 -0.275 3.716 3.960 0.052 0.000 0.242 777 G C -0.092 174.765 174.900 -0.072 0.000 0.982 777 G CA -0.114 44.958 45.100 -0.047 0.000 0.662 777 G HN 0.268 nan 8.290 nan 0.000 0.527 778 E N 0.792 120.933 120.200 -0.099 0.000 2.231 778 E HA 0.565 4.946 4.350 0.052 0.000 0.277 778 E C 0.600 177.081 176.600 -0.200 0.000 0.999 778 E CA -0.007 56.317 56.400 -0.127 0.000 0.827 778 E CB 0.927 30.558 29.700 -0.114 0.000 1.101 778 E HN 0.471 nan 8.360 nan 0.000 0.393 779 K N 3.412 123.706 120.400 -0.177 0.000 2.379 779 K HA 0.126 4.478 4.320 0.052 0.000 0.284 779 K C -0.071 176.374 176.600 -0.259 0.000 1.044 779 K CA -0.057 56.107 56.287 -0.205 0.000 0.974 779 K CB 0.328 32.749 32.500 -0.131 0.000 0.962 779 K HN 0.272 nan 8.250 nan 0.000 0.474 780 K N 0.298 120.473 120.400 -0.375 0.000 2.430 780 K HA 0.685 5.036 4.320 0.052 0.000 0.268 780 K C -0.855 175.685 176.600 -0.099 0.000 1.043 780 K CA -0.837 55.257 56.287 -0.321 0.000 0.899 780 K CB 2.151 34.330 32.500 -0.534 0.000 1.472 780 K HN 0.582 nan 8.250 nan 0.000 0.451 781 S N 0.083 115.855 115.700 0.119 0.000 2.599 781 S HA 0.692 5.194 4.470 0.052 0.000 0.287 781 S C -1.463 173.259 174.600 0.203 0.000 1.105 781 S CA -0.858 57.421 58.200 0.133 0.000 0.899 781 S CB 1.158 64.304 63.200 -0.090 0.000 1.100 781 S HN 0.532 nan 8.310 nan 0.000 0.482 782 Y N -1.773 118.539 120.300 0.020 0.000 2.545 782 Y HA 0.812 5.392 4.550 0.050 0.000 0.348 782 Y C -1.655 174.142 175.900 -0.172 0.000 1.002 782 Y CA -1.804 56.228 58.100 -0.114 0.000 1.039 782 Y CB 0.520 38.892 38.460 -0.147 0.000 1.271 782 Y HN 0.696 nan 8.280 nan 0.000 0.467 783 W N 3.233 124.668 121.300 0.226 0.000 2.376 783 W HA 0.656 5.348 4.660 0.053 0.000 0.322 783 W C -0.702 175.917 176.519 0.166 0.000 1.160 783 W CA -0.822 56.614 57.345 0.151 0.000 1.218 783 W CB 1.238 30.744 29.460 0.078 0.000 1.205 783 W HN 0.364 nan 8.180 nan 0.000 0.559 784 I N 3.667 124.468 120.570 0.385 0.000 2.315 784 I HA 0.243 4.445 4.170 0.052 0.000 0.291 784 I C -0.384 175.750 176.117 0.028 0.000 1.006 784 I CA -0.825 60.566 61.300 0.153 0.000 1.265 784 I CB 0.481 38.537 38.000 0.093 0.000 1.387 784 I HN -0.006 nan 8.210 nan 0.000 0.475 785 V N 6.766 126.557 119.914 -0.205 0.000 2.495 785 V HA 0.420 4.571 4.120 0.052 0.000 0.298 785 V C 0.114 176.097 176.094 -0.185 0.000 1.031 785 V CA -0.807 61.281 62.300 -0.354 0.000 0.871 785 V CB 1.824 33.157 31.823 -0.816 0.000 0.988 785 V HN 0.698 nan 8.190 nan 0.000 0.432 786 R N 3.598 123.995 120.500 -0.170 0.000 2.297 786 R HA 0.393 4.764 4.340 0.052 0.000 0.308 786 R C -0.428 175.645 176.300 -0.379 0.000 1.029 786 R CA -0.310 55.543 56.100 -0.411 0.000 0.929 786 R CB 0.789 30.738 30.300 -0.585 0.000 1.046 786 R HN 0.796 nan 8.270 nan 0.000 0.461 787 N N 0.345 118.815 118.700 -0.382 0.000 2.525 787 N HA 0.220 4.991 4.740 0.052 0.000 0.288 787 N C -0.888 174.314 175.510 -0.513 0.000 1.242 787 N CA -0.522 52.245 53.050 -0.473 0.000 0.905 787 N CB 1.940 40.041 38.487 -0.644 0.000 1.258 787 N HN 0.600 nan 8.380 nan 0.000 0.551 788 S N -0.232 115.118 115.700 -0.583 0.000 2.592 788 S HA 0.289 4.790 4.470 0.052 0.000 0.243 788 S C -0.475 173.970 174.600 -0.260 0.000 1.160 788 S CA -0.663 57.253 58.200 -0.475 0.000 1.145 788 S CB -0.501 62.366 63.200 -0.556 0.000 0.909 788 S HN 0.522 nan 8.310 nan 0.000 0.487 789 W N 2.044 123.129 121.300 -0.358 0.000 2.926 789 W HA 0.607 5.297 4.660 0.050 0.000 0.419 789 W C 1.047 177.497 176.519 -0.114 0.000 0.993 789 W CA -0.526 56.626 57.345 -0.321 0.000 2.025 789 W CB -0.369 28.742 29.460 -0.582 0.000 1.152 789 W HN 0.748 nan 8.180 nan 0.000 0.659 790 G N 1.785 110.633 108.800 0.081 0.000 2.746 790 G HA2 -0.194 3.797 3.960 0.052 0.000 0.685 790 G HA3 -0.194 3.797 3.960 0.052 0.000 0.685 790 G C -1.571 173.427 174.900 0.163 0.000 1.350 790 G CA -0.537 44.624 45.100 0.100 0.000 0.837 790 G HN -0.139 nan 8.290 nan 0.000 0.564 791 P HA 0.008 nan 4.420 nan 0.000 0.245 791 P C 1.126 178.551 177.300 0.208 0.000 1.212 791 P CA 1.031 64.226 63.100 0.158 0.000 0.774 791 P CB 0.105 31.883 31.700 0.129 0.000 0.999 792 Y N -0.146 120.241 120.300 0.145 0.000 2.286 792 Y HA 0.092 4.675 4.550 0.054 0.000 0.293 792 Y C 0.979 176.976 175.900 0.162 0.000 1.124 792 Y CA -0.186 57.990 58.100 0.127 0.000 1.178 792 Y CB -0.573 37.950 38.460 0.106 0.000 1.010 792 Y HN -0.152 nan 8.280 nan 0.000 0.536 793 W N 2.319 123.624 121.300 0.008 0.000 2.193 793 W HA 0.378 5.069 4.660 0.051 0.000 0.338 793 W C 0.981 177.483 176.519 -0.029 0.000 1.310 793 W CA 1.879 59.212 57.345 -0.020 0.000 1.243 793 W CB 0.122 29.684 29.460 0.169 0.000 1.165 793 W HN 0.660 nan 8.180 nan 0.000 0.566 794 G N 3.895 112.023 108.800 -1.120 0.000 2.574 794 G HA2 -0.375 3.617 3.960 0.052 0.000 0.282 794 G HA3 -0.375 3.617 3.960 0.052 0.000 0.282 794 G C -0.544 174.165 174.900 -0.318 0.000 1.257 794 G CA 0.473 45.074 45.100 -0.831 0.000 0.956 794 G HN 0.805 nan 8.290 nan 0.000 0.560 795 D N 1.207 121.545 120.400 -0.103 0.000 2.500 795 D HA 0.461 5.132 4.640 0.052 0.000 0.219 795 D C 0.838 177.205 176.300 0.113 0.000 1.137 795 D CA 0.532 54.521 54.000 -0.019 0.000 0.946 795 D CB 0.063 40.859 40.800 -0.007 0.000 1.022 795 D HN 0.764 nan 8.370 nan 0.000 0.518 796 E N 2.647 122.892 120.200 0.075 0.000 2.539 796 E HA -0.243 4.138 4.350 0.052 0.000 0.253 796 E C 0.955 177.695 176.600 0.233 0.000 1.145 796 E CA 1.476 57.968 56.400 0.153 0.000 0.738 796 E CB -1.377 28.418 29.700 0.157 0.000 1.308 796 E HN 0.830 nan 8.360 nan 0.000 0.409 797 G N -2.843 106.075 108.800 0.196 0.000 2.176 797 G HA2 -0.327 3.664 3.960 0.052 0.000 0.232 797 G HA3 -0.327 3.664 3.960 0.052 0.000 0.232 797 G C -0.029 174.905 174.900 0.057 0.000 0.986 797 G CA 0.166 45.361 45.100 0.160 0.000 0.643 797 G HN 0.310 nan 8.290 nan 0.000 0.522 798 Y N -0.094 120.338 120.300 0.221 0.000 2.631 798 Y HA 0.791 5.371 4.550 0.051 0.000 0.328 798 Y C 0.464 176.574 175.900 0.350 0.000 1.118 798 Y CA -0.971 57.261 58.100 0.220 0.000 1.206 798 Y CB 1.163 39.647 38.460 0.039 0.000 1.337 798 Y HN 0.423 nan 8.280 nan 0.000 0.515 799 F N -2.140 117.984 119.950 0.290 0.000 2.711 799 F HA 0.791 5.348 4.527 0.049 0.000 0.313 799 F C -1.758 174.106 175.800 0.106 0.000 1.141 799 F CA -1.624 56.465 58.000 0.148 0.000 0.941 799 F CB 1.614 40.776 39.000 0.270 0.000 1.349 799 F HN 0.176 nan 8.300 nan 0.000 0.464 800 K N 1.504 121.940 120.400 0.059 0.000 2.259 800 K HA 0.759 5.110 4.320 0.052 0.000 0.252 800 K C -1.762 174.852 176.600 0.024 0.000 0.936 800 K CA -1.241 54.993 56.287 -0.088 0.000 0.810 800 K CB 2.712 34.961 32.500 -0.419 0.000 1.143 800 K HN 0.611 nan 8.250 nan 0.000 0.427 801 V N 2.045 122.012 119.914 0.087 0.000 2.808 801 V HA 0.145 4.297 4.120 0.052 0.000 0.308 801 V C -1.211 174.968 176.094 0.142 0.000 1.099 801 V CA -0.825 61.541 62.300 0.111 0.000 0.920 801 V CB 1.960 33.880 31.823 0.163 0.000 1.014 801 V HN 0.836 nan 8.190 nan 0.000 0.425 802 D N 5.274 125.743 120.400 0.115 0.000 2.487 802 D HA 0.076 4.747 4.640 0.052 0.000 0.243 802 D C 1.163 177.557 176.300 0.157 0.000 1.154 802 D CA 0.163 54.280 54.000 0.196 0.000 0.876 802 D CB 1.291 42.240 40.800 0.249 0.000 1.161 802 D HN 0.620 nan 8.370 nan 0.000 0.478 803 M N 3.250 122.852 119.600 0.003 0.000 2.213 803 M HA -0.213 4.298 4.480 0.052 0.000 0.263 803 M C 1.058 177.302 176.300 -0.093 0.000 1.062 803 M CA 1.496 56.657 55.300 -0.231 0.000 1.105 803 M CB -0.022 32.192 32.600 -0.643 0.000 1.385 803 M HN 0.551 nan 8.290 nan 0.000 0.417 804 Y N -0.600 119.750 120.300 0.083 0.000 2.558 804 Y HA 0.352 4.931 4.550 0.048 0.000 0.273 804 Y C 1.590 177.553 175.900 0.107 0.000 1.100 804 Y CA 0.338 58.494 58.100 0.093 0.000 1.276 804 Y CB -0.053 38.425 38.460 0.029 0.000 1.196 804 Y HN 0.333 nan 8.280 nan 0.000 0.527 805 G N 0.843 109.795 108.800 0.252 0.000 2.741 805 G HA2 -0.220 3.771 3.960 0.052 0.000 0.222 805 G HA3 -0.220 3.771 3.960 0.052 0.000 0.222 805 G C -2.799 172.170 174.900 0.115 0.000 1.364 805 G CA -1.167 44.038 45.100 0.175 0.000 0.866 805 G HN 0.020 nan 8.290 nan 0.000 0.555 806 P HA 0.247 nan 4.420 nan 0.000 0.265 806 P C 1.314 178.586 177.300 -0.048 0.000 1.193 806 P CA 0.589 63.697 63.100 0.014 0.000 0.765 806 P CB 0.454 32.135 31.700 -0.032 0.000 0.823 807 T N 1.361 115.931 114.554 0.027 0.000 2.737 807 T HA -0.240 4.142 4.350 0.052 0.000 0.269 807 T C 1.398 176.101 174.700 0.005 0.000 1.040 807 T CA 2.301 64.416 62.100 0.026 0.000 1.142 807 T CB -1.023 67.877 68.868 0.053 0.000 0.861 807 T HN 0.705 nan 8.240 nan 0.000 0.456 808 H N -0.488 118.614 119.070 0.052 0.000 2.555 808 H HA 0.245 4.819 4.556 0.030 0.000 0.269 808 H C 0.458 175.828 175.328 0.071 0.000 0.988 808 H CA -0.447 55.628 56.048 0.046 0.000 1.178 808 H CB -1.125 28.681 29.762 0.073 0.000 1.373 808 H HN 0.262 nan 8.280 nan 0.000 0.588 809 c N 2.349 120.706 118.600 -0.405 0.000 2.648 809 c HA 0.019 4.621 4.570 0.052 0.000 0.419 809 c C 1.279 175.344 174.090 -0.042 0.000 1.352 809 c CA -0.178 56.057 56.329 -0.156 0.000 1.816 809 c CB -0.303 42.156 42.510 -0.085 0.000 2.598 809 c HN 0.672 nan 8.230 nan 0.000 0.598 810 H N 0.446 119.413 119.070 -0.170 0.000 2.428 810 H HA 0.143 4.728 4.556 0.048 0.000 0.296 810 H C 0.012 174.907 175.328 -0.722 0.000 1.062 810 H CA 1.297 57.043 56.048 -0.504 0.000 1.350 810 H CB -0.014 29.285 29.762 -0.770 0.000 1.403 810 H HN 0.622 nan 8.280 nan 0.000 0.533 811 F N -0.083 119.993 119.950 0.210 0.000 2.532 811 F HA 0.255 4.814 4.527 0.052 0.000 0.321 811 F C 0.471 176.372 175.800 0.168 0.000 1.089 811 F CA -1.220 56.875 58.000 0.159 0.000 0.926 811 F CB 0.998 40.087 39.000 0.149 0.000 1.168 811 F HN -0.060 nan 8.300 nan 0.000 0.459 812 N N 1.670 120.561 118.700 0.319 0.000 2.508 812 N HA -0.030 4.741 4.740 0.052 0.000 0.264 812 N C 0.914 176.626 175.510 0.336 0.000 1.216 812 N CA 0.032 53.250 53.050 0.281 0.000 0.943 812 N CB 0.637 39.237 38.487 0.188 0.000 1.113 812 N HN 0.718 nan 8.380 nan 0.000 0.447 813 F N 3.796 123.898 119.950 0.253 0.000 2.161 813 F HA 0.003 4.564 4.527 0.057 0.000 0.300 813 F C 0.819 176.787 175.800 0.280 0.000 1.089 813 F CA 0.886 59.049 58.000 0.271 0.000 1.282 813 F CB 0.127 39.301 39.000 0.291 0.000 1.010 813 F HN 0.371 nan 8.300 nan 0.000 0.485 814 I N 2.210 122.874 120.570 0.157 0.000 2.363 814 I HA -0.025 4.176 4.170 0.052 0.000 0.292 814 I C 1.637 177.839 176.117 0.143 0.000 1.075 814 I CA 0.143 61.485 61.300 0.070 0.000 1.333 814 I CB -0.093 38.043 38.000 0.227 0.000 1.415 814 I HN 0.326 nan 8.210 nan 0.000 0.502 815 H N 5.544 124.618 119.070 0.006 0.000 2.317 815 H HA 0.127 4.714 4.556 0.051 0.000 0.304 815 H C -0.079 175.312 175.328 0.105 0.000 1.067 815 H CA 0.784 56.859 56.048 0.045 0.000 1.352 815 H CB 0.984 30.748 29.762 0.003 0.000 1.398 815 H HN 0.556 nan 8.280 nan 0.000 0.510 816 S N -0.197 115.695 115.700 0.319 0.000 2.588 816 S HA 0.522 5.024 4.470 0.052 0.000 0.275 816 S C -1.114 173.629 174.600 0.239 0.000 1.130 816 S CA -0.754 57.624 58.200 0.297 0.000 0.855 816 S CB 3.101 66.495 63.200 0.323 0.000 1.116 816 S HN 0.064 nan 8.310 nan 0.000 0.472 817 V N 1.854 121.903 119.914 0.225 0.000 2.735 817 V HA 0.698 4.849 4.120 0.052 0.000 0.310 817 V C -1.007 175.149 176.094 0.103 0.000 1.061 817 V CA -0.526 61.819 62.300 0.076 0.000 0.913 817 V CB 2.004 33.796 31.823 -0.051 0.000 1.005 817 V HN 0.720 nan 8.190 nan 0.000 0.428 818 V N 5.742 125.645 119.914 -0.018 0.000 2.638 818 V HA 0.602 4.753 4.120 0.052 0.000 0.306 818 V C -0.784 175.203 176.094 -0.178 0.000 1.052 818 V CA -0.481 61.815 62.300 -0.008 0.000 0.885 818 V CB 1.969 33.795 31.823 0.005 0.000 0.999 818 V HN 0.708 nan 8.190 nan 0.000 0.424 819 I N 4.040 124.619 120.570 0.015 0.000 2.465 819 I HA 0.479 4.680 4.170 0.052 0.000 0.291 819 I C -0.489 175.869 176.117 0.402 0.000 1.014 819 I CA -0.162 61.187 61.300 0.081 0.000 1.093 819 I CB 1.744 39.843 38.000 0.165 0.000 1.267 819 I HN 0.405 nan 8.210 nan 0.000 0.431 820 F N 4.189 124.404 119.950 0.441 0.000 2.412 820 F HA 0.299 4.859 4.527 0.053 0.000 0.348 820 F C 0.647 176.565 175.800 0.196 0.000 1.102 820 F CA -0.723 57.454 58.000 0.296 0.000 1.196 820 F CB 0.807 39.948 39.000 0.235 0.000 1.144 820 F HN 0.451 nan 8.300 nan 0.000 0.541 821 N N 3.675 122.585 118.700 0.350 0.000 2.817 821 N HA 0.260 5.032 4.740 0.052 0.000 0.234 821 N C -0.935 174.669 175.510 0.157 0.000 1.066 821 N CA -0.025 53.147 53.050 0.203 0.000 0.926 821 N CB 1.538 40.113 38.487 0.147 0.000 1.176 821 N HN 0.188 nan 8.380 nan 0.000 0.506 822 V N 1.410 121.419 119.914 0.158 0.000 2.581 822 V HA 0.271 4.422 4.120 0.052 0.000 0.303 822 V C -0.114 176.036 176.094 0.093 0.000 1.041 822 V CA -0.910 61.480 62.300 0.150 0.000 0.907 822 V CB 2.489 34.432 31.823 0.201 0.000 0.994 822 V HN 0.492 nan 8.190 nan 0.000 0.442 823 D N 4.540 124.975 120.400 0.060 0.000 2.280 823 D HA 0.446 5.117 4.640 0.052 0.000 0.236 823 D C -1.254 175.033 176.300 -0.022 0.000 1.082 823 D CA -0.417 53.594 54.000 0.018 0.000 0.834 823 D CB 2.070 42.872 40.800 0.002 0.000 1.100 823 D HN 0.269 nan 8.370 nan 0.000 0.486 824 L N 4.558 125.782 121.223 0.001 0.000 2.482 824 L HA 0.391 4.763 4.340 0.052 0.000 0.269 824 L C -2.545 174.362 176.870 0.061 0.000 0.967 824 L CA -1.828 53.008 54.840 -0.007 0.000 0.851 824 L CB 2.036 44.092 42.059 -0.006 0.000 1.242 824 L HN 0.262 nan 8.230 nan 0.000 0.404 825 P HA 0.040 nan 4.420 nan 0.000 0.267 825 P C -0.354 177.022 177.300 0.127 0.000 1.200 825 P CA -0.201 62.944 63.100 0.075 0.000 0.772 825 P CB 0.542 32.275 31.700 0.055 0.000 0.855 826 M N 2.246 121.872 119.600 0.043 0.000 3.512 826 M HA 0.213 4.724 4.480 0.052 0.000 0.231 826 M C 0.050 176.286 176.300 -0.107 0.000 1.345 826 M CA 0.378 55.679 55.300 0.001 0.000 1.504 826 M CB -1.812 30.789 32.600 0.002 0.000 1.074 826 M HN 0.675 nan 8.290 nan 0.000 0.615 827 N N 1.491 120.032 118.700 -0.265 0.000 5.988 827 N HA 0.461 5.232 4.740 0.052 0.000 0.133 827 N C -1.307 173.805 175.510 -0.663 0.000 0.983 827 N CA -0.567 52.223 53.050 -0.433 0.000 1.191 827 N CB 0.551 38.911 38.487 -0.211 0.000 1.440 827 N HN 0.456 nan 8.380 nan 0.000 1.002 828 N N 0.000 118.178 118.700 -0.869 0.000 1.763 828 N HA 0.000 4.771 4.740 0.052 0.000 0.220 828 N CA 0.000 52.752 53.050 -0.496 0.000 0.885 828 N CB 0.000 38.367 38.487 -0.201 0.000 1.341 828 N HN 0.000 nan 8.380 nan 0.000 0.667