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 3ch3_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 0.000 175.166 175.510 -0.573 0.000 1.280 564 N CA 0.000 52.855 53.050 -0.325 0.000 0.885 564 N CB 0.000 38.333 38.487 -0.257 0.000 1.341 565 M N 1.127 120.477 119.600 -0.418 0.000 2.235 565 M HA 0.065 4.586 4.480 0.069 0.000 0.316 565 M C -0.395 175.677 176.300 -0.380 0.000 1.035 565 M CA 0.751 55.794 55.300 -0.430 0.000 1.084 565 M CB 0.074 32.585 32.600 -0.147 0.000 1.529 565 M HN 0.178 nan 8.290 nan 0.000 0.440 566 F N 1.549 121.543 119.950 0.074 0.000 2.749 566 F HA 0.292 4.860 4.527 0.068 0.000 0.300 566 F C 0.893 176.690 175.800 -0.005 0.000 1.103 566 F CA -0.334 57.719 58.000 0.088 0.000 1.342 566 F CB 0.729 39.752 39.000 0.039 0.000 1.098 566 F HN 0.718 nan 8.300 nan 0.000 0.586 567 c N 2.245 120.911 118.600 0.110 0.000 3.171 567 c HA 0.405 5.016 4.570 0.069 0.000 0.336 567 c C -0.486 173.631 174.090 0.045 0.000 1.035 567 c CA -0.931 55.398 56.329 0.001 0.000 1.361 567 c CB -1.568 40.929 42.510 -0.021 0.000 1.804 567 c HN 0.556 nan 8.230 nan 0.000 0.535 568 N N 1.965 120.709 118.700 0.075 0.000 3.100 568 N HA 0.501 5.283 4.740 0.069 0.000 0.344 568 N C 0.519 176.162 175.510 0.223 0.000 1.413 568 N CA -0.810 52.312 53.050 0.120 0.000 0.752 568 N CB 0.625 39.169 38.487 0.096 0.000 1.519 568 N HN 0.261 nan 8.380 nan 0.000 0.620 569 K N -1.066 119.440 120.400 0.177 0.000 2.365 569 K HA 0.065 4.426 4.320 0.069 0.000 0.199 569 K C 0.517 177.235 176.600 0.196 0.000 1.045 569 K CA 0.830 57.219 56.287 0.169 0.000 0.962 569 K CB 0.096 32.635 32.500 0.065 0.000 0.759 569 K HN 0.440 nan 8.250 nan 0.000 0.469 570 E N -0.913 119.423 120.200 0.226 0.000 2.244 570 E HA 0.035 4.427 4.350 0.069 0.000 0.196 570 E C -0.498 176.302 176.600 0.333 0.000 0.939 570 E CA 0.492 57.014 56.400 0.204 0.000 0.884 570 E CB 0.388 30.158 29.700 0.116 0.000 0.850 570 E HN 0.111 nan 8.360 nan 0.000 0.481 571 Y N -0.337 120.044 120.300 0.134 0.000 2.421 571 Y HA 0.397 4.988 4.550 0.067 0.000 0.339 571 Y C -1.505 174.257 175.900 -0.229 0.000 0.996 571 Y CA -1.346 56.734 58.100 -0.033 0.000 1.046 571 Y CB 1.586 40.033 38.460 -0.021 0.000 1.226 571 Y HN -0.089 nan 8.280 nan 0.000 0.445 572 c N 7.607 125.519 118.600 -1.147 0.000 2.522 572 c HA 0.588 5.199 4.570 0.069 0.000 0.344 572 c C -1.681 171.864 174.090 -0.909 0.000 1.104 572 c CA -0.421 55.318 56.329 -0.984 0.000 1.317 572 c CB -0.045 41.717 42.510 -1.248 0.000 1.896 572 c HN 0.850 nan 8.230 nan 0.000 0.443 573 N N 4.295 122.610 118.700 -0.641 0.000 2.653 573 N HA 0.324 5.106 4.740 0.069 0.000 0.261 573 N C 0.593 176.017 175.510 -0.144 0.000 1.216 573 N CA -0.349 52.476 53.050 -0.374 0.000 0.784 573 N CB 0.768 39.047 38.487 -0.347 0.000 1.327 573 N HN 0.788 nan 8.380 nan 0.000 0.539 574 R N 1.652 122.063 120.500 -0.148 0.000 2.236 574 R HA 0.170 4.551 4.340 0.069 0.000 0.208 574 R C 1.348 177.533 176.300 -0.192 0.000 1.036 574 R CA 0.578 56.600 56.100 -0.130 0.000 1.001 574 R CB 0.261 30.514 30.300 -0.079 0.000 0.896 574 R HN 0.464 nan 8.270 nan 0.000 0.464 575 L N 0.842 121.948 121.223 -0.195 0.000 2.265 575 L HA -0.138 4.244 4.340 0.069 0.000 0.215 575 L C 2.808 179.557 176.870 -0.201 0.000 1.117 575 L CA 1.634 56.346 54.840 -0.213 0.000 0.782 575 L CB -0.593 41.271 42.059 -0.324 0.000 0.914 575 L HN 0.210 nan 8.230 nan 0.000 0.441 576 K N -0.704 119.571 120.400 -0.207 0.000 2.459 576 K HA -0.059 4.302 4.320 0.069 0.000 0.193 576 K C 0.585 176.921 176.600 -0.440 0.000 1.030 576 K CA 0.942 57.110 56.287 -0.198 0.000 1.026 576 K CB -0.352 32.147 32.500 -0.002 0.000 0.809 576 K HN 0.207 nan 8.250 nan 0.000 0.504 577 D N 0.253 120.271 120.400 -0.637 0.000 2.473 577 D HA 0.331 5.012 4.640 0.069 0.000 0.226 577 D C 1.167 177.265 176.300 -0.336 0.000 1.089 577 D CA 0.446 53.993 54.000 -0.754 0.000 0.883 577 D CB 0.943 41.092 40.800 -1.086 0.000 1.029 577 D HN 0.353 nan 8.370 nan 0.000 0.517 578 E N 2.251 122.320 120.200 -0.217 0.000 2.331 578 E HA -0.243 4.148 4.350 0.069 0.000 0.199 578 E C 1.596 178.144 176.600 -0.087 0.000 1.008 578 E CA 1.736 58.066 56.400 -0.116 0.000 0.843 578 E CB -1.287 28.369 29.700 -0.073 0.000 0.761 578 E HN 0.689 nan 8.360 nan 0.000 0.507 579 N N 0.500 119.140 118.700 -0.101 0.000 2.422 579 N HA -0.029 4.752 4.740 0.069 0.000 0.181 579 N C 1.090 176.571 175.510 -0.048 0.000 1.080 579 N CA 0.331 53.349 53.050 -0.054 0.000 0.893 579 N CB -0.176 38.294 38.487 -0.028 0.000 0.973 579 N HN 0.423 nan 8.380 nan 0.000 0.456 580 N N 0.435 119.089 118.700 -0.077 0.000 2.520 580 N HA 0.032 4.814 4.740 0.069 0.000 0.273 580 N C 1.224 176.716 175.510 -0.030 0.000 1.155 580 N CA -0.240 52.779 53.050 -0.051 0.000 0.967 580 N CB 1.135 39.577 38.487 -0.075 0.000 1.092 580 N HN 0.375 nan 8.380 nan 0.000 0.457 581 c N 4.316 122.908 118.600 -0.013 0.000 2.391 581 c HA -0.149 4.463 4.570 0.069 0.000 0.276 581 c C 2.592 176.684 174.090 0.003 0.000 1.217 581 c CA 0.722 57.051 56.329 -0.001 0.000 1.766 581 c CB -1.072 41.439 42.510 0.003 0.000 2.046 581 c HN 0.815 nan 8.230 nan 0.000 0.475 582 I N 1.537 122.104 120.570 -0.005 0.000 2.394 582 I HA -0.147 4.065 4.170 0.069 0.000 0.251 582 I C 2.627 178.776 176.117 0.054 0.000 1.136 582 I CA 1.860 63.169 61.300 0.014 0.000 1.425 582 I CB -0.358 37.643 38.000 0.001 0.000 1.079 582 I HN 0.553 nan 8.210 nan 0.000 0.425 583 S N 0.445 116.149 115.700 0.007 0.000 2.474 583 S HA -0.085 4.427 4.470 0.069 0.000 0.235 583 S C 1.541 176.161 174.600 0.033 0.000 0.997 583 S CA 0.815 59.013 58.200 -0.002 0.000 0.949 583 S CB -0.399 62.759 63.200 -0.071 0.000 0.766 583 S HN 0.435 nan 8.310 nan 0.000 0.517 584 N N 1.101 119.824 118.700 0.038 0.000 2.398 584 N HA 0.228 5.009 4.740 0.069 0.000 0.188 584 N C -0.377 175.179 175.510 0.078 0.000 1.122 584 N CA 0.163 53.242 53.050 0.047 0.000 0.866 584 N CB -0.008 38.496 38.487 0.029 0.000 0.970 584 N HN 0.477 nan 8.380 nan 0.000 0.462 585 L N 2.235 123.529 121.223 0.118 0.000 2.334 585 L HA 0.172 4.554 4.340 0.069 0.000 0.286 585 L C 1.070 178.050 176.870 0.183 0.000 1.108 585 L CA -0.345 54.595 54.840 0.166 0.000 0.875 585 L CB -0.001 42.210 42.059 0.253 0.000 1.246 585 L HN 0.108 nan 8.230 nan 0.000 0.439 586 Q N 2.852 122.728 119.800 0.126 0.000 2.394 586 Q HA 0.377 4.758 4.340 0.069 0.000 0.248 586 Q C 0.060 176.102 176.000 0.071 0.000 0.992 586 Q CA -0.419 55.448 55.803 0.106 0.000 0.888 586 Q CB 0.745 29.531 28.738 0.081 0.000 1.257 586 Q HN 0.446 nan 8.270 nan 0.000 0.462 587 V N 2.289 122.223 119.914 0.034 0.000 2.763 587 V HA 0.133 4.294 4.120 0.069 0.000 0.306 587 V C 0.424 176.483 176.094 -0.059 0.000 1.059 587 V CA 0.261 62.509 62.300 -0.087 0.000 1.138 587 V CB 0.819 32.562 31.823 -0.133 0.000 0.940 587 V HN 1.011 nan 8.190 nan 0.000 0.489 588 E N 2.066 122.189 120.200 -0.128 0.000 2.316 588 E HA 0.481 4.872 4.350 0.069 0.000 0.258 588 E C -1.247 175.178 176.600 -0.292 0.000 0.952 588 E CA -0.833 55.480 56.400 -0.146 0.000 0.818 588 E CB 1.839 31.496 29.700 -0.071 0.000 1.260 588 E HN 0.621 nan 8.360 nan 0.000 0.416 589 D N 1.016 121.225 120.400 -0.318 0.000 2.549 589 D HA 0.018 4.699 4.640 0.069 0.000 0.251 589 D C 0.332 176.325 176.300 -0.512 0.000 1.153 589 D CA -0.297 53.517 54.000 -0.309 0.000 0.861 589 D CB 1.304 42.059 40.800 -0.075 0.000 1.207 589 D HN 0.523 nan 8.370 nan 0.000 0.543 590 Q N 2.968 122.325 119.800 -0.737 0.000 2.364 590 Q HA 0.106 4.488 4.340 0.069 0.000 0.207 590 Q C 1.054 177.078 176.000 0.041 0.000 0.970 590 Q CA 0.758 56.199 55.803 -0.603 0.000 0.888 590 Q CB -0.047 28.440 28.738 -0.419 0.000 0.951 590 Q HN 0.577 nan 8.270 nan 0.000 0.469 591 G N 1.965 110.717 108.800 -0.080 0.000 2.562 591 G HA2 -0.359 3.643 3.960 0.069 0.000 0.250 591 G HA3 -0.359 3.643 3.960 0.069 0.000 0.250 591 G C -0.226 174.346 174.900 -0.547 0.000 1.269 591 G CA 0.018 44.952 45.100 -0.277 0.000 0.919 591 G HN 0.403 nan 8.290 nan 0.000 0.574 592 N N 0.376 118.320 118.700 -1.259 0.000 2.455 592 N HA 0.405 5.186 4.740 0.069 0.000 0.258 592 N C -0.372 174.915 175.510 -0.373 0.000 1.158 592 N CA 0.289 52.855 53.050 -0.806 0.000 0.893 592 N CB -0.665 37.343 38.487 -0.798 0.000 1.173 592 N HN 0.727 nan 8.380 nan 0.000 0.503 593 c N -0.820 117.699 118.600 -0.134 0.000 2.667 593 c HA 0.408 5.019 4.570 0.069 0.000 0.323 593 c C -0.016 174.162 174.090 0.147 0.000 1.214 593 c CA -0.983 55.413 56.329 0.112 0.000 1.721 593 c CB 1.653 44.328 42.510 0.275 0.000 2.275 593 c HN 0.329 nan 8.230 nan 0.000 0.491 594 D N 1.545 122.060 120.400 0.193 0.000 2.896 594 D HA 0.138 4.820 4.640 0.069 0.000 0.240 594 D C 1.029 177.544 176.300 0.359 0.000 1.193 594 D CA 0.275 54.417 54.000 0.237 0.000 0.983 594 D CB -0.071 40.845 40.800 0.194 0.000 1.074 594 D HN 0.775 nan 8.370 nan 0.000 0.496 595 T N -3.769 110.970 114.554 0.309 0.000 3.215 595 T HA 0.017 4.408 4.350 0.069 0.000 0.271 595 T C 1.723 176.479 174.700 0.092 0.000 1.012 595 T CA -0.232 61.985 62.100 0.194 0.000 0.899 595 T CB 0.103 69.101 68.868 0.218 0.000 1.089 595 T HN 0.049 nan 8.240 nan 0.000 0.552 596 S N 1.552 117.361 115.700 0.182 0.000 2.400 596 S HA -0.167 4.344 4.470 0.069 0.000 0.232 596 S C 2.012 176.566 174.600 -0.076 0.000 1.025 596 S CA 0.739 58.944 58.200 0.009 0.000 0.993 596 S CB -1.082 61.974 63.200 -0.240 0.000 0.808 596 S HN 0.841 nan 8.310 nan 0.000 0.478 597 W N 2.062 123.334 121.300 -0.047 0.000 2.342 597 W HA -0.075 4.626 4.660 0.068 0.000 0.297 597 W C 1.630 178.103 176.519 -0.077 0.000 1.213 597 W CA 0.640 57.949 57.345 -0.060 0.000 1.251 597 W CB -1.074 28.416 29.460 0.050 0.000 1.136 597 W HN 0.328 nan 8.180 nan 0.000 0.526 598 I N -0.132 119.881 120.570 -0.928 0.000 2.277 598 I HA -0.205 4.006 4.170 0.069 0.000 0.243 598 I C 2.628 178.343 176.117 -0.671 0.000 1.094 598 I CA 1.392 62.129 61.300 -0.939 0.000 1.393 598 I CB -0.926 36.356 38.000 -1.196 0.000 1.078 598 I HN -0.251 nan 8.210 nan 0.000 0.417 599 F N 1.334 121.025 119.950 -0.433 0.000 2.095 599 F HA -0.219 4.349 4.527 0.069 0.000 0.298 599 F C 2.671 178.288 175.800 -0.306 0.000 1.104 599 F CA 1.594 59.388 58.000 -0.343 0.000 1.232 599 F CB -0.717 38.074 39.000 -0.349 0.000 0.987 599 F HN 0.002 nan 8.300 nan 0.000 0.475 600 A N -0.953 121.748 122.820 -0.198 0.000 1.929 600 A HA -0.108 4.254 4.320 0.069 0.000 0.216 600 A C 2.323 179.742 177.584 -0.276 0.000 1.176 600 A CA 1.761 53.651 52.037 -0.245 0.000 0.628 600 A CB -0.936 17.843 19.000 -0.368 0.000 0.816 600 A HN 0.295 nan 8.150 nan 0.000 0.444 601 S N 0.115 115.571 115.700 -0.407 0.000 2.368 601 S HA -0.150 4.361 4.470 0.069 0.000 0.224 601 S C 2.054 176.202 174.600 -0.752 0.000 1.029 601 S CA 1.602 59.440 58.200 -0.602 0.000 0.988 601 S CB -0.253 62.498 63.200 -0.749 0.000 0.838 601 S HN 0.838 nan 8.310 nan 0.000 0.462 602 K N 0.296 120.246 120.400 -0.750 0.000 2.103 602 K HA -0.107 4.255 4.320 0.069 0.000 0.204 602 K C 2.021 178.552 176.600 -0.115 0.000 1.052 602 K CA 1.264 57.330 56.287 -0.367 0.000 0.945 602 K CB -0.574 31.847 32.500 -0.131 0.000 0.722 602 K HN 0.379 nan 8.250 nan 0.000 0.443 603 Y N 1.853 122.039 120.300 -0.190 0.000 2.181 603 Y HA -0.291 4.301 4.550 0.070 0.000 0.288 603 Y C 2.529 178.393 175.900 -0.059 0.000 1.146 603 Y CA 2.203 60.244 58.100 -0.098 0.000 1.164 603 Y CB -0.494 37.908 38.460 -0.096 0.000 0.982 603 Y HN 0.340 nan 8.280 nan 0.000 0.515 604 H N -0.374 118.583 119.070 -0.188 0.000 2.352 604 H HA -0.179 4.419 4.556 0.070 0.000 0.299 604 H C 2.025 177.252 175.328 -0.168 0.000 1.097 604 H CA 2.109 58.002 56.048 -0.258 0.000 1.311 604 H CB -0.559 28.959 29.762 -0.406 0.000 1.377 604 H HN 0.408 nan 8.280 nan 0.000 0.504 605 L N 0.894 122.056 121.223 -0.101 0.000 2.093 605 L HA -0.090 4.292 4.340 0.069 0.000 0.208 605 L C 1.997 178.811 176.870 -0.093 0.000 1.085 605 L CA 1.786 56.617 54.840 -0.015 0.000 0.755 605 L CB -0.671 41.511 42.059 0.206 0.000 0.904 605 L HN 0.376 nan 8.230 nan 0.000 0.435 606 E N -1.091 119.020 120.200 -0.147 0.000 2.077 606 E HA -0.228 4.164 4.350 0.069 0.000 0.193 606 E C 2.037 178.495 176.600 -0.236 0.000 0.989 606 E CA 1.871 58.168 56.400 -0.172 0.000 0.800 606 E CB -0.276 29.322 29.700 -0.171 0.000 0.746 606 E HN 0.726 nan 8.360 nan 0.000 0.452 607 T N -0.385 113.931 114.554 -0.398 0.000 2.777 607 T HA -0.102 4.290 4.350 0.069 0.000 0.266 607 T C 2.012 176.608 174.700 -0.174 0.000 1.040 607 T CA 0.740 62.652 62.100 -0.313 0.000 1.141 607 T CB -0.398 68.245 68.868 -0.374 0.000 0.868 607 T HN 0.052 nan 8.240 nan 0.000 0.444 608 I N 1.172 121.624 120.570 -0.197 0.000 2.208 608 I HA -0.200 4.012 4.170 0.069 0.000 0.245 608 I C 3.186 179.284 176.117 -0.031 0.000 1.097 608 I CA 1.542 62.769 61.300 -0.122 0.000 1.363 608 I CB -0.294 37.613 38.000 -0.154 0.000 1.051 608 I HN 0.226 nan 8.210 nan 0.000 0.413 609 R N -0.339 120.141 120.500 -0.033 0.000 2.073 609 R HA -0.167 4.214 4.340 0.069 0.000 0.234 609 R C 2.448 178.837 176.300 0.149 0.000 1.134 609 R CA 1.769 57.896 56.100 0.045 0.000 0.952 609 R CB -0.826 29.433 30.300 -0.068 0.000 0.850 609 R HN 0.412 nan 8.270 nan 0.000 0.433 610 c N 0.661 119.288 118.600 0.045 0.000 2.391 610 c HA -0.134 4.477 4.570 0.069 0.000 0.276 610 c C 2.676 176.786 174.090 0.032 0.000 1.217 610 c CA 0.721 57.070 56.329 0.034 0.000 1.766 610 c CB -0.598 41.900 42.510 -0.019 0.000 2.046 610 c HN 0.471 nan 8.230 nan 0.000 0.475 611 M N 0.175 119.787 119.600 0.020 0.000 2.374 611 M HA -0.033 4.488 4.480 0.069 0.000 0.264 611 M C 1.679 177.997 176.300 0.031 0.000 1.067 611 M CA 1.389 56.700 55.300 0.017 0.000 1.103 611 M CB -0.797 31.807 32.600 0.007 0.000 1.402 611 M HN 0.347 nan 8.290 nan 0.000 0.444 612 K N -0.364 120.083 120.400 0.079 0.000 2.387 612 K HA 0.308 4.669 4.320 0.069 0.000 0.198 612 K C 0.982 177.546 176.600 -0.059 0.000 1.022 612 K CA 0.524 56.858 56.287 0.077 0.000 1.128 612 K CB 0.273 32.902 32.500 0.215 0.000 0.853 612 K HN 0.460 nan 8.250 nan 0.000 0.523 613 G N 1.105 109.874 108.800 -0.050 0.000 2.141 613 G HA2 -0.267 3.735 3.960 0.069 0.000 0.231 613 G HA3 -0.267 3.735 3.960 0.069 0.000 0.231 613 G C -0.241 174.521 174.900 -0.230 0.000 0.984 613 G CA -0.248 44.759 45.100 -0.155 0.000 0.660 613 G HN 0.235 nan 8.290 nan 0.000 0.525 614 Y N 0.906 121.190 120.300 -0.027 0.000 2.326 614 Y HA 0.535 5.126 4.550 0.069 0.000 0.324 614 Y C 1.163 177.050 175.900 -0.022 0.000 1.291 614 Y CA -0.729 57.356 58.100 -0.026 0.000 1.348 614 Y CB 0.491 38.933 38.460 -0.030 0.000 1.294 614 Y HN 0.052 nan 8.280 nan 0.000 0.525 615 E N 2.806 123.099 120.200 0.155 0.000 2.418 615 E HA 0.014 4.406 4.350 0.069 0.000 0.261 615 E C -2.150 174.494 176.600 0.073 0.000 1.070 615 E CA -1.572 54.878 56.400 0.083 0.000 0.931 615 E CB 0.003 29.744 29.700 0.069 0.000 0.954 615 E HN 0.307 nan 8.360 nan 0.000 0.439 616 P HA 0.057 nan 4.420 nan 0.000 0.225 616 P C -0.694 176.625 177.300 0.031 0.000 1.768 616 P CA -0.075 63.044 63.100 0.032 0.000 0.943 616 P CB -0.482 31.237 31.700 0.032 0.000 1.936 617 T N 2.447 117.016 114.554 0.025 0.000 2.780 617 T HA 0.188 4.580 4.350 0.069 0.000 0.294 617 T C 0.522 175.225 174.700 0.004 0.000 0.949 617 T CA -0.479 61.630 62.100 0.014 0.000 1.074 617 T CB 0.770 69.641 68.868 0.007 0.000 0.910 617 T HN 0.010 nan 8.240 nan 0.000 0.501 618 K N 3.224 123.631 120.400 0.011 0.000 2.298 618 K HA 0.313 4.675 4.320 0.069 0.000 0.280 618 K C 0.361 176.953 176.600 -0.014 0.000 1.032 618 K CA -0.237 56.058 56.287 0.013 0.000 0.958 618 K CB 0.937 33.456 32.500 0.032 0.000 0.978 618 K HN 0.564 nan 8.250 nan 0.000 0.472 619 I N 1.037 121.600 120.570 -0.012 0.000 2.638 619 I HA -0.069 4.142 4.170 0.069 0.000 0.286 619 I C 1.090 177.184 176.117 -0.039 0.000 1.088 619 I CA 0.012 61.299 61.300 -0.021 0.000 1.397 619 I CB 0.933 38.954 38.000 0.034 0.000 1.414 619 I HN 0.447 nan 8.210 nan 0.000 0.566 620 S N 4.934 120.613 115.700 -0.035 0.000 2.414 620 S HA 0.250 4.761 4.470 0.069 0.000 0.290 620 S C 1.071 175.675 174.600 0.006 0.000 1.160 620 S CA -0.240 57.961 58.200 0.003 0.000 1.069 620 S CB 0.584 63.818 63.200 0.055 0.000 1.012 620 S HN 0.713 nan 8.310 nan 0.000 0.510 621 A N 5.505 128.245 122.820 -0.134 0.000 1.930 621 A HA -0.016 4.346 4.320 0.069 0.000 0.217 621 A C 1.909 179.474 177.584 -0.031 0.000 1.175 621 A CA 1.088 52.925 52.037 -0.333 0.000 0.627 621 A CB -0.585 17.782 19.000 -1.055 0.000 0.815 621 A HN 0.777 nan 8.150 nan 0.000 0.443 622 L N -1.795 119.531 121.223 0.172 0.000 2.083 622 L HA -0.122 4.259 4.340 0.069 0.000 0.209 622 L C 2.244 179.317 176.870 0.339 0.000 1.083 622 L CA 1.955 56.908 54.840 0.188 0.000 0.752 622 L CB -0.782 41.166 42.059 -0.184 0.000 0.899 622 L HN 0.539 nan 8.230 nan 0.000 0.433 623 Y N -1.143 119.343 120.300 0.312 0.000 2.181 623 Y HA -0.232 4.359 4.550 0.069 0.000 0.288 623 Y C 2.326 178.259 175.900 0.055 0.000 1.146 623 Y CA 2.059 60.306 58.100 0.245 0.000 1.164 623 Y CB -0.217 38.329 38.460 0.143 0.000 0.982 623 Y HN 0.002 nan 8.280 nan 0.000 0.515 624 V N 0.035 120.018 119.914 0.114 0.000 2.358 624 V HA -0.295 3.867 4.120 0.069 0.000 0.246 624 V C 2.612 178.727 176.094 0.034 0.000 1.047 624 V CA 1.616 63.906 62.300 -0.017 0.000 1.035 624 V CB -1.493 30.280 31.823 -0.083 0.000 0.658 624 V HN 0.539 nan 8.190 nan 0.000 0.452 625 A N 0.350 123.198 122.820 0.047 0.000 1.908 625 A HA -0.263 4.098 4.320 0.069 0.000 0.218 625 A C 1.983 179.709 177.584 0.237 0.000 1.181 625 A CA 2.387 54.516 52.037 0.152 0.000 0.627 625 A CB -0.692 18.407 19.000 0.164 0.000 0.818 625 A HN 0.713 nan 8.150 nan 0.000 0.445 626 N N -2.096 116.701 118.700 0.162 0.000 2.325 626 N HA 0.095 4.876 4.740 0.069 0.000 0.182 626 N C -0.714 174.760 175.510 -0.060 0.000 1.088 626 N CA -0.058 53.074 53.050 0.137 0.000 0.879 626 N CB 0.290 38.858 38.487 0.135 0.000 0.983 626 N HN 0.333 nan 8.380 nan 0.000 0.471 627 c N 1.615 120.085 118.600 -0.216 0.000 2.293 627 c HA 0.548 5.159 4.570 0.069 0.000 0.323 627 c C -0.882 173.059 174.090 -0.248 0.000 1.240 627 c CA -0.887 55.117 56.329 -0.541 0.000 1.497 627 c CB -1.616 40.137 42.510 -1.262 0.000 2.171 627 c HN 0.380 nan 8.230 nan 0.000 0.465 628 Y N -0.038 120.240 120.300 -0.036 0.000 2.620 628 Y HA 0.593 5.184 4.550 0.070 0.000 0.331 628 Y C -0.915 175.093 175.900 0.180 0.000 1.173 628 Y CA -1.279 56.907 58.100 0.144 0.000 1.076 628 Y CB 0.611 39.107 38.460 0.059 0.000 1.336 628 Y HN 0.396 nan 8.280 nan 0.000 0.459 629 K N 1.629 122.204 120.400 0.292 0.000 2.090 629 K HA 0.650 5.011 4.320 0.069 0.000 0.250 629 K C 0.353 177.051 176.600 0.163 0.000 1.004 629 K CA 0.168 56.531 56.287 0.128 0.000 0.919 629 K CB 1.009 33.543 32.500 0.056 0.000 1.045 629 K HN 1.238 nan 8.250 nan 0.000 0.471 630 G N 1.198 110.046 108.800 0.081 0.000 2.660 630 G HA2 -0.240 3.761 3.960 0.069 0.000 0.215 630 G HA3 -0.240 3.761 3.960 0.069 0.000 0.215 630 G C -1.038 173.931 174.900 0.114 0.000 1.345 630 G CA -0.301 44.854 45.100 0.092 0.000 0.877 630 G HN 0.675 nan 8.290 nan 0.000 0.549 631 E N 0.393 120.666 120.200 0.122 0.000 2.415 631 E HA 0.379 4.771 4.350 0.069 0.000 0.262 631 E C 0.873 177.628 176.600 0.258 0.000 1.038 631 E CA -0.138 56.350 56.400 0.145 0.000 0.921 631 E CB 0.361 30.127 29.700 0.109 0.000 0.950 631 E HN 0.831 nan 8.360 nan 0.000 0.438 632 H N 2.158 121.323 119.070 0.159 0.000 2.972 632 H HA 0.058 4.656 4.556 0.069 0.000 0.343 632 H C -0.663 174.802 175.328 0.228 0.000 1.054 632 H CA 0.578 56.774 56.048 0.246 0.000 1.412 632 H CB 0.498 30.339 29.762 0.132 0.000 1.385 632 H HN 0.508 nan 8.280 nan 0.000 0.600 633 K N 2.722 122.905 120.400 -0.361 0.000 2.395 633 K HA 0.103 4.464 4.320 0.069 0.000 0.247 633 K C -0.732 175.588 176.600 -0.467 0.000 0.973 633 K CA -1.028 55.056 56.287 -0.338 0.000 0.828 633 K CB 1.408 33.683 32.500 -0.375 0.000 1.272 633 K HN 0.514 nan 8.250 nan 0.000 0.439 634 D N 2.048 122.355 120.400 -0.155 0.000 2.435 634 D HA 0.052 4.733 4.640 0.069 0.000 0.230 634 D C 0.431 176.713 176.300 -0.030 0.000 1.215 634 D CA 0.085 54.069 54.000 -0.028 0.000 0.947 634 D CB 0.533 41.358 40.800 0.042 0.000 1.048 634 D HN 0.302 nan 8.370 nan 0.000 0.512 635 R N 2.252 122.743 120.500 -0.014 0.000 2.299 635 R HA -0.021 4.360 4.340 0.069 0.000 0.197 635 R C 1.580 177.975 176.300 0.158 0.000 0.971 635 R CA 0.143 56.276 56.100 0.055 0.000 1.030 635 R CB -0.446 29.899 30.300 0.076 0.000 0.932 635 R HN 0.454 nan 8.270 nan 0.000 0.477 636 c N 0.128 118.812 118.600 0.140 0.000 2.518 636 c HA 0.079 4.690 4.570 0.069 0.000 0.283 636 c C 1.696 175.868 174.090 0.137 0.000 1.351 636 c CA 0.359 56.790 56.329 0.169 0.000 1.745 636 c CB -0.120 42.493 42.510 0.173 0.000 2.107 636 c HN 0.296 nan 8.230 nan 0.000 0.502 637 D N 0.423 120.882 120.400 0.098 0.000 2.333 637 D HA 0.121 4.802 4.640 0.069 0.000 0.208 637 D C 0.331 176.664 176.300 0.054 0.000 0.984 637 D CA 0.873 54.914 54.000 0.069 0.000 0.873 637 D CB 0.054 40.885 40.800 0.053 0.000 0.935 637 D HN 0.541 nan 8.370 nan 0.000 0.521 638 E N 0.110 120.341 120.200 0.051 0.000 2.191 638 E HA 0.485 4.876 4.350 0.069 0.000 0.263 638 E C 0.192 176.811 176.600 0.031 0.000 0.881 638 E CA -0.542 55.865 56.400 0.012 0.000 0.757 638 E CB 1.845 31.521 29.700 -0.039 0.000 1.147 638 E HN -0.020 nan 8.360 nan 0.000 0.414 639 G N 1.248 110.066 108.800 0.029 0.000 2.539 639 G HA2 0.328 4.330 3.960 0.069 0.000 0.258 639 G HA3 0.328 4.330 3.960 0.069 0.000 0.258 639 G C 0.148 174.900 174.900 -0.246 0.000 1.202 639 G CA -0.058 45.074 45.100 0.054 0.000 0.851 639 G HN 0.362 nan 8.290 nan 0.000 0.556 640 S N -1.245 114.024 115.700 -0.718 0.000 2.993 640 S HA 0.818 5.330 4.470 0.069 0.000 0.281 640 S C 0.306 174.546 174.600 -0.600 0.000 1.033 640 S CA 0.141 57.737 58.200 -1.007 0.000 0.950 640 S CB 1.063 63.164 63.200 -1.831 0.000 1.349 640 S HN 1.340 nan 8.310 nan 0.000 0.652 641 S N 0.010 115.407 115.700 -0.504 0.000 2.632 641 S HA 0.592 5.103 4.470 0.069 0.000 0.289 641 S C -2.607 172.087 174.600 0.156 0.000 1.115 641 S CA -1.191 56.980 58.200 -0.048 0.000 0.889 641 S CB 1.149 64.272 63.200 -0.128 0.000 1.116 641 S HN 0.390 nan 8.310 nan 0.000 0.486 642 P HA -0.124 nan 4.420 nan 0.000 0.218 642 P C 1.740 179.178 177.300 0.231 0.000 1.148 642 P CA 1.344 64.653 63.100 0.349 0.000 0.822 642 P CB -0.162 31.697 31.700 0.265 0.000 0.784 643 M N -0.897 118.677 119.600 -0.043 0.000 2.144 643 M HA -0.186 4.336 4.480 0.069 0.000 0.260 643 M C 1.960 178.253 176.300 -0.011 0.000 1.067 643 M CA 1.885 57.104 55.300 -0.134 0.000 1.095 643 M CB -1.910 30.576 32.600 -0.190 0.000 1.365 643 M HN 0.090 nan 8.290 nan 0.000 0.406 644 E N -0.021 120.173 120.200 -0.011 0.000 2.152 644 E HA -0.142 4.249 4.350 0.069 0.000 0.192 644 E C 1.921 178.649 176.600 0.213 0.000 0.983 644 E CA 0.661 57.054 56.400 -0.011 0.000 0.818 644 E CB -0.135 29.388 29.700 -0.294 0.000 0.758 644 E HN 0.437 nan 8.360 nan 0.000 0.467 645 F N 1.347 121.474 119.950 0.295 0.000 2.091 645 F HA -0.251 4.318 4.527 0.070 0.000 0.299 645 F C 1.953 177.736 175.800 -0.030 0.000 1.103 645 F CA 1.419 59.570 58.000 0.252 0.000 1.228 645 F CB -0.124 39.044 39.000 0.281 0.000 0.984 645 F HN -0.020 nan 8.300 nan 0.000 0.477 646 L N -0.202 121.026 121.223 0.008 0.000 2.027 646 L HA -0.248 4.133 4.340 0.069 0.000 0.206 646 L C 2.611 179.373 176.870 -0.181 0.000 1.074 646 L CA 1.787 56.489 54.840 -0.229 0.000 0.745 646 L CB -0.905 41.005 42.059 -0.249 0.000 0.898 646 L HN 0.276 nan 8.230 nan 0.000 0.433 647 Q N 0.502 120.261 119.800 -0.070 0.000 2.096 647 Q HA -0.247 4.135 4.340 0.069 0.000 0.204 647 Q C 2.268 178.255 176.000 -0.021 0.000 0.982 647 Q CA 1.802 57.585 55.803 -0.032 0.000 0.850 647 Q CB -0.073 28.665 28.738 -0.000 0.000 0.901 647 Q HN 0.510 nan 8.270 nan 0.000 0.422 648 I N 0.277 120.835 120.570 -0.020 0.000 2.202 648 I HA -0.301 3.911 4.170 0.069 0.000 0.242 648 I C 2.222 178.326 176.117 -0.022 0.000 1.091 648 I CA 0.923 62.250 61.300 0.045 0.000 1.368 648 I CB -0.207 37.801 38.000 0.012 0.000 1.058 648 I HN 0.274 nan 8.210 nan 0.000 0.410 649 I N 0.667 121.040 120.570 -0.329 0.000 2.118 649 I HA -0.347 3.865 4.170 0.069 0.000 0.241 649 I C 2.373 178.274 176.117 -0.360 0.000 1.070 649 I CA 1.802 62.793 61.300 -0.514 0.000 1.327 649 I CB -0.465 36.955 38.000 -0.966 0.000 1.034 649 I HN 0.274 nan 8.210 nan 0.000 0.405 650 E N 0.453 120.494 120.200 -0.266 0.000 2.150 650 E HA -0.202 4.189 4.350 0.069 0.000 0.193 650 E C 1.667 178.240 176.600 -0.046 0.000 0.985 650 E CA 1.098 57.422 56.400 -0.127 0.000 0.814 650 E CB -0.018 29.637 29.700 -0.077 0.000 0.752 650 E HN 0.454 nan 8.360 nan 0.000 0.466 651 D N -0.671 119.707 120.400 -0.035 0.000 2.149 651 D HA -0.103 4.579 4.640 0.069 0.000 0.201 651 D C 1.284 177.459 176.300 -0.209 0.000 0.972 651 D CA 1.148 55.078 54.000 -0.117 0.000 0.835 651 D CB 0.034 40.755 40.800 -0.130 0.000 0.966 651 D HN 0.284 nan 8.370 nan 0.000 0.476 652 Y N -0.599 119.706 120.300 0.008 0.000 2.500 652 Y HA 0.251 4.843 4.550 0.069 0.000 0.284 652 Y C 1.922 177.907 175.900 0.141 0.000 1.118 652 Y CA 0.479 58.630 58.100 0.085 0.000 1.241 652 Y CB 0.388 38.940 38.460 0.154 0.000 1.171 652 Y HN 0.014 nan 8.280 nan 0.000 0.540 653 G N 0.401 109.345 108.800 0.241 0.000 2.153 653 G HA2 -0.341 3.661 3.960 0.069 0.000 0.252 653 G HA3 -0.341 3.661 3.960 0.069 0.000 0.252 653 G C -0.248 174.894 174.900 0.403 0.000 0.994 653 G CA 0.375 45.669 45.100 0.324 0.000 0.698 653 G HN 0.292 nan 8.290 nan 0.000 0.521 654 F N -0.175 119.871 119.950 0.161 0.000 2.573 654 F HA 0.675 5.243 4.527 0.069 0.000 0.316 654 F C -0.488 175.284 175.800 -0.047 0.000 1.148 654 F CA -1.056 56.995 58.000 0.085 0.000 0.940 654 F CB 1.366 40.406 39.000 0.067 0.000 1.214 654 F HN -0.035 nan 8.300 nan 0.000 0.448 655 L N 7.931 128.986 121.223 -0.279 0.000 2.345 655 L HA 0.462 4.843 4.340 0.069 0.000 0.274 655 L C -2.493 174.169 176.870 -0.347 0.000 0.999 655 L CA -1.924 52.783 54.840 -0.223 0.000 0.849 655 L CB 1.717 43.693 42.059 -0.137 0.000 1.220 655 L HN 0.379 nan 8.230 nan 0.000 0.422 656 P HA 0.149 nan 4.420 nan 0.000 0.274 656 P C -0.456 176.713 177.300 -0.217 0.000 1.237 656 P CA -0.348 62.634 63.100 -0.196 0.000 0.793 656 P CB 0.782 32.278 31.700 -0.340 0.000 0.977 657 A N 1.299 123.991 122.820 -0.213 0.000 2.407 657 A HA 0.098 4.460 4.320 0.069 0.000 0.248 657 A C 1.656 179.141 177.584 -0.166 0.000 1.082 657 A CA 0.001 51.946 52.037 -0.153 0.000 0.785 657 A CB -0.332 18.600 19.000 -0.114 0.000 1.020 657 A HN 0.603 nan 8.150 nan 0.000 0.489 658 E N 1.693 121.840 120.200 -0.088 0.000 2.108 658 E HA -0.273 4.118 4.350 0.069 0.000 0.203 658 E C 2.026 178.580 176.600 -0.075 0.000 1.022 658 E CA 2.811 59.178 56.400 -0.056 0.000 0.823 658 E CB -0.331 29.366 29.700 -0.006 0.000 0.744 658 E HN 0.835 nan 8.360 nan 0.000 0.456 659 S N -0.198 115.459 115.700 -0.072 0.000 2.419 659 S HA -0.164 4.348 4.470 0.069 0.000 0.235 659 S C 1.662 176.199 174.600 -0.105 0.000 1.019 659 S CA 1.205 59.375 58.200 -0.050 0.000 0.982 659 S CB -0.488 62.706 63.200 -0.011 0.000 0.789 659 S HN 0.294 nan 8.310 nan 0.000 0.490 660 N N 0.196 118.719 118.700 -0.294 0.000 2.331 660 N HA 0.014 4.796 4.740 0.069 0.000 0.180 660 N C -0.252 174.948 175.510 -0.516 0.000 1.019 660 N CA 0.923 53.573 53.050 -0.667 0.000 0.881 660 N CB -0.207 37.352 38.487 -1.547 0.000 0.972 660 N HN 0.646 nan 8.380 nan 0.000 0.435 661 Y N 0.811 120.835 120.300 -0.460 0.000 2.532 661 Y HA 0.275 4.867 4.550 0.069 0.000 0.318 661 Y C -2.786 173.072 175.900 -0.071 0.000 1.138 661 Y CA -2.459 55.505 58.100 -0.227 0.000 1.306 661 Y CB 0.857 39.151 38.460 -0.277 0.000 1.106 661 Y HN -0.088 nan 8.280 nan 0.000 0.588 662 P HA 0.070 nan 4.420 nan 0.000 0.274 662 P C -0.850 176.385 177.300 -0.109 0.000 1.231 662 P CA 0.095 63.149 63.100 -0.077 0.000 0.790 662 P CB 1.118 32.805 31.700 -0.022 0.000 0.951 663 Y N 2.655 122.896 120.300 -0.098 0.000 2.335 663 Y HA 0.319 4.911 4.550 0.069 0.000 0.331 663 Y C 0.106 175.998 175.900 -0.013 0.000 1.094 663 Y CA 0.279 58.350 58.100 -0.049 0.000 1.253 663 Y CB 0.412 38.936 38.460 0.108 0.000 1.203 663 Y HN 0.304 nan 8.280 nan 0.000 0.508 664 N N 4.920 123.291 118.700 -0.550 0.000 2.454 664 N HA 0.008 4.789 4.740 0.069 0.000 0.291 664 N C 0.026 175.107 175.510 -0.715 0.000 1.079 664 N CA -0.609 52.172 53.050 -0.449 0.000 0.893 664 N CB 0.635 38.966 38.487 -0.260 0.000 1.512 664 N HN 0.766 nan 8.380 nan 0.000 0.497 665 Y N 3.025 122.951 120.300 -0.625 0.000 2.256 665 Y HA -0.126 4.467 4.550 0.070 0.000 0.288 665 Y C 1.646 177.419 175.900 -0.212 0.000 1.155 665 Y CA 1.710 59.562 58.100 -0.414 0.000 1.203 665 Y CB -0.619 37.812 38.460 -0.049 0.000 0.980 665 Y HN 0.219 nan 8.280 nan 0.000 0.530 666 V N -0.959 118.480 119.914 -0.793 0.000 3.305 666 V HA -0.043 4.119 4.120 0.069 0.000 0.269 666 V C 1.433 177.365 176.094 -0.270 0.000 1.157 666 V CA 1.418 63.371 62.300 -0.578 0.000 1.157 666 V CB -0.688 30.781 31.823 -0.590 0.000 0.772 666 V HN 0.458 nan 8.190 nan 0.000 0.498 667 K N 0.367 120.613 120.400 -0.256 0.000 2.374 667 K HA 0.316 4.678 4.320 0.069 0.000 0.196 667 K C 0.351 176.908 176.600 -0.072 0.000 1.023 667 K CA -0.061 56.135 56.287 -0.151 0.000 1.103 667 K CB 0.916 33.304 32.500 -0.186 0.000 0.848 667 K HN 0.433 nan 8.250 nan 0.000 0.528 668 V N 1.627 121.502 119.914 -0.066 0.000 2.450 668 V HA 0.096 4.257 4.120 0.069 0.000 0.281 668 V C 1.263 177.416 176.094 0.099 0.000 1.019 668 V CA 1.141 63.472 62.300 0.052 0.000 1.062 668 V CB 0.327 32.221 31.823 0.119 0.000 0.979 668 V HN 0.739 nan 8.190 nan 0.000 0.477 669 G N 3.669 112.555 108.800 0.143 0.000 2.284 669 G HA2 -0.151 3.851 3.960 0.069 0.000 0.201 669 G HA3 -0.151 3.851 3.960 0.069 0.000 0.201 669 G C 0.116 175.118 174.900 0.170 0.000 0.998 669 G CA -0.158 45.052 45.100 0.183 0.000 0.651 669 G HN 0.595 nan 8.290 nan 0.000 0.489 670 E N 1.356 121.633 120.200 0.128 0.000 2.418 670 E HA 0.473 4.865 4.350 0.069 0.000 0.261 670 E C 1.080 177.745 176.600 0.108 0.000 1.070 670 E CA 0.478 56.948 56.400 0.117 0.000 0.931 670 E CB 0.229 30.014 29.700 0.143 0.000 0.954 670 E HN 0.737 nan 8.360 nan 0.000 0.439 671 Q N 1.477 121.318 119.800 0.069 0.000 2.304 671 Q HA -0.018 4.363 4.340 0.069 0.000 0.301 671 Q C 0.119 176.111 176.000 -0.014 0.000 1.063 671 Q CA 0.189 56.002 55.803 0.017 0.000 0.947 671 Q CB -0.031 28.708 28.738 0.001 0.000 1.201 671 Q HN 0.695 nan 8.270 nan 0.000 0.389 672 c N 5.884 124.425 118.600 -0.099 0.000 2.523 672 c HA 0.319 4.930 4.570 0.069 0.000 0.406 672 c C -1.555 172.430 174.090 -0.174 0.000 1.449 672 c CA -0.764 55.439 56.329 -0.209 0.000 1.588 672 c CB -0.331 42.001 42.510 -0.296 0.000 2.514 672 c HN 0.857 nan 8.230 nan 0.000 0.606 673 P HA 0.337 nan 4.420 nan 0.000 0.277 673 P C -0.617 176.609 177.300 -0.124 0.000 1.240 673 P CA 0.002 63.003 63.100 -0.164 0.000 0.798 673 P CB 0.560 32.080 31.700 -0.300 0.000 0.979 674 K N 2.105 122.391 120.400 -0.190 0.000 2.412 674 K HA 0.232 4.593 4.320 0.069 0.000 0.281 674 K C 0.180 176.393 176.600 -0.644 0.000 1.027 674 K CA -0.434 55.679 56.287 -0.290 0.000 0.989 674 K CB -0.480 31.874 32.500 -0.242 0.000 0.935 674 K HN 0.387 nan 8.250 nan 0.000 0.475 675 V N 4.177 123.684 119.914 -0.679 0.000 2.485 675 V HA 0.057 4.219 4.120 0.069 0.000 0.287 675 V C 0.563 176.011 176.094 -1.077 0.000 1.022 675 V CA -0.162 61.453 62.300 -1.141 0.000 1.067 675 V CB 0.291 31.582 31.823 -0.888 0.000 0.967 675 V HN 0.939 nan 8.190 nan 0.000 0.479 676 E N 3.198 122.428 120.200 -1.616 0.000 2.283 676 E HA 0.148 4.539 4.350 0.069 0.000 0.271 676 E C 0.478 176.793 176.600 -0.476 0.000 1.031 676 E CA -0.407 55.458 56.400 -0.891 0.000 0.868 676 E CB 0.865 30.080 29.700 -0.808 0.000 1.094 676 E HN 0.827 nan 8.360 nan 0.000 0.401 677 D N 1.109 121.401 120.400 -0.180 0.000 2.190 677 D HA -0.281 4.400 4.640 0.069 0.000 0.200 677 D C 1.475 177.832 176.300 0.096 0.000 0.992 677 D CA 1.644 55.630 54.000 -0.023 0.000 0.854 677 D CB -0.412 40.399 40.800 0.018 0.000 0.936 677 D HN 0.673 nan 8.370 nan 0.000 0.462 678 H N -1.911 117.214 119.070 0.092 0.000 2.539 678 H HA 0.020 4.617 4.556 0.069 0.000 0.267 678 H C -0.262 175.279 175.328 0.356 0.000 0.982 678 H CA -0.432 55.731 56.048 0.191 0.000 1.146 678 H CB -0.663 29.199 29.762 0.166 0.000 1.382 678 H HN 0.002 nan 8.280 nan 0.000 0.577 679 W N 3.220 124.344 121.300 -0.294 0.000 2.210 679 W HA 0.175 4.877 4.660 0.070 0.000 0.330 679 W C 0.862 177.428 176.519 0.077 0.000 1.334 679 W CA -0.897 56.374 57.345 -0.124 0.000 1.227 679 W CB 0.271 29.715 29.460 -0.027 0.000 1.178 679 W HN 0.175 nan 8.180 nan 0.000 0.560 680 M N 2.264 121.977 119.600 0.188 0.000 2.274 680 M HA 0.360 4.881 4.480 0.069 0.000 0.344 680 M C 0.078 176.285 176.300 -0.154 0.000 1.161 680 M CA -0.426 54.907 55.300 0.055 0.000 1.126 680 M CB 0.777 33.382 32.600 0.008 0.000 1.522 680 M HN 0.301 nan 8.290 nan 0.000 0.461 681 N N 2.995 121.500 118.700 -0.325 0.000 2.527 681 N HA 0.321 5.102 4.740 0.069 0.000 0.236 681 N C -0.123 175.166 175.510 -0.368 0.000 0.999 681 N CA -0.398 52.223 53.050 -0.716 0.000 0.935 681 N CB 0.658 38.685 38.487 -0.766 0.000 1.132 681 N HN 0.907 nan 8.380 nan 0.000 0.511 682 L N 1.571 122.607 121.223 -0.312 0.000 2.610 682 L HA 0.086 4.467 4.340 0.069 0.000 0.232 682 L C 0.709 177.525 176.870 -0.089 0.000 1.149 682 L CA 0.265 54.997 54.840 -0.181 0.000 0.872 682 L CB -0.074 41.909 42.059 -0.128 0.000 0.992 682 L HN 0.548 nan 8.230 nan 0.000 0.447 683 W N 1.106 122.225 121.300 -0.301 0.000 3.008 683 W HA 0.156 4.858 4.660 0.069 0.000 0.355 683 W C 0.936 177.342 176.519 -0.188 0.000 1.095 683 W CA -0.587 56.625 57.345 -0.221 0.000 1.738 683 W CB -0.001 29.361 29.460 -0.163 0.000 1.091 683 W HN 0.091 nan 8.180 nan 0.000 0.574 684 D N 1.761 122.047 120.400 -0.191 0.000 2.658 684 D HA -0.088 4.593 4.640 0.069 0.000 0.230 684 D C 0.850 176.968 176.300 -0.302 0.000 1.118 684 D CA 1.067 54.947 54.000 -0.199 0.000 0.848 684 D CB -0.201 nan 40.800 nan 0.000 1.160 684 D HN 0.420 nan 8.370 nan 0.000 0.497 685 N N -0.084 118.434 118.700 -0.304 0.000 2.900 685 N HA -0.120 4.662 4.740 0.069 0.000 0.240 685 N C 0.919 176.122 175.510 -0.511 0.000 0.953 685 N CA 1.282 54.147 53.050 -0.309 0.000 0.950 685 N CB -1.660 36.729 38.487 -0.162 0.000 1.102 685 N HN 1.261 nan 8.380 nan 0.000 0.593 686 G N 0.328 108.545 108.800 -0.972 0.000 2.441 686 G HA2 0.487 4.488 3.960 0.069 0.000 0.243 686 G HA3 0.487 4.488 3.960 0.069 0.000 0.243 686 G C 0.194 174.344 174.900 -1.249 0.000 1.281 686 G CA 0.687 44.970 45.100 -1.362 0.000 0.854 686 G HN 0.616 nan 8.290 nan 0.000 0.560 687 K N 2.044 122.147 120.400 -0.496 0.000 2.427 687 K HA 0.617 4.979 4.320 0.069 0.000 0.252 687 K C -0.655 176.051 176.600 0.177 0.000 0.931 687 K CA -0.843 55.380 56.287 -0.106 0.000 0.793 687 K CB 1.547 34.001 32.500 -0.075 0.000 1.211 687 K HN 0.472 nan 8.250 nan 0.000 0.426 688 I N 3.775 124.531 120.570 0.310 0.000 2.325 688 I HA 0.301 4.512 4.170 0.069 0.000 0.291 688 I C 0.390 176.591 176.117 0.141 0.000 1.019 688 I CA -1.308 60.137 61.300 0.240 0.000 1.302 688 I CB 0.542 38.666 38.000 0.207 0.000 1.401 688 I HN 0.648 nan 8.210 nan 0.000 0.485 689 L N 5.752 127.045 121.223 0.118 0.000 2.397 689 L HA 0.306 4.687 4.340 0.069 0.000 0.271 689 L C 1.202 178.111 176.870 0.064 0.000 1.148 689 L CA -0.125 54.764 54.840 0.081 0.000 0.825 689 L CB 0.071 42.176 42.059 0.077 0.000 1.117 689 L HN 0.806 nan 8.230 nan 0.000 0.456 701 K N 0.221 120.560 120.400 -0.102 0.000 2.305 701 K HA 0.287 4.649 4.320 0.069 0.000 0.199 701 K C 1.898 178.492 176.600 -0.008 0.000 1.047 701 K CA 0.808 57.026 56.287 -0.115 0.000 0.976 701 K CB 0.340 32.619 32.500 -0.369 0.000 0.765 701 K HN 0.703 nan 8.250 nan 0.000 0.474 702 G N 0.898 109.698 108.800 -0.000 0.000 2.213 702 G HA2 -0.264 3.738 3.960 0.069 0.000 0.226 702 G HA3 -0.264 3.738 3.960 0.069 0.000 0.226 702 G C -0.113 174.933 174.900 0.244 0.000 0.992 702 G CA 0.444 45.615 45.100 0.118 0.000 0.632 702 G HN 0.393 nan 8.290 nan 0.000 0.511 703 Y N -0.884 119.494 120.300 0.130 0.000 2.615 703 Y HA 0.821 5.412 4.550 0.069 0.000 0.341 703 Y C -0.384 175.583 175.900 0.112 0.000 1.089 703 Y CA -0.850 57.377 58.100 0.213 0.000 1.049 703 Y CB 1.004 39.652 38.460 0.314 0.000 1.296 703 Y HN 0.140 nan 8.280 nan 0.000 0.470 704 T N 1.823 116.489 114.554 0.187 0.000 2.861 704 T HA 0.848 5.240 4.350 0.069 0.000 0.287 704 T C -0.945 173.758 174.700 0.005 0.000 1.003 704 T CA -0.451 61.623 62.100 -0.044 0.000 0.977 704 T CB 1.361 70.198 68.868 -0.051 0.000 0.996 704 T HN 1.004 nan 8.240 nan 0.000 0.448 705 A N 2.614 125.331 122.820 -0.171 0.000 2.435 705 A HA 0.885 5.247 4.320 0.069 0.000 0.304 705 A C -1.914 175.474 177.584 -0.326 0.000 1.064 705 A CA -0.764 51.231 52.037 -0.071 0.000 0.727 705 A CB 1.204 20.318 19.000 0.191 0.000 1.284 705 A HN 0.815 nan 8.150 nan 0.000 0.415 706 Y N 0.420 120.854 120.300 0.223 0.000 2.492 706 Y HA 0.517 5.109 4.550 0.069 0.000 0.346 706 Y C -0.259 175.836 175.900 0.325 0.000 0.997 706 Y CA -0.775 57.520 58.100 0.325 0.000 1.025 706 Y CB 2.201 40.868 38.460 0.345 0.000 1.263 706 Y HN 0.550 nan 8.280 nan 0.000 0.454 707 E N 0.841 121.309 120.200 0.446 0.000 2.151 707 E HA 0.194 4.585 4.350 0.069 0.000 0.275 707 E C 0.506 177.121 176.600 0.025 0.000 0.936 707 E CA -0.253 56.250 56.400 0.171 0.000 0.777 707 E CB 1.770 31.509 29.700 0.066 0.000 1.108 707 E HN 0.772 nan 8.360 nan 0.000 0.401 708 S N 2.894 118.390 115.700 -0.341 0.000 2.383 708 S HA -0.289 4.223 4.470 0.069 0.000 0.229 708 S C 1.504 175.957 174.600 -0.245 0.000 1.030 708 S CA 1.672 59.392 58.200 -0.801 0.000 1.002 708 S CB -0.217 62.613 63.200 -0.618 0.000 0.829 708 S HN 0.536 nan 8.310 nan 0.000 0.467 709 E N 2.036 122.171 120.200 -0.107 0.000 2.265 709 E HA -0.099 4.293 4.350 0.069 0.000 0.196 709 E C 1.900 178.521 176.600 0.035 0.000 0.996 709 E CA 0.931 57.336 56.400 0.009 0.000 0.832 709 E CB -0.546 29.180 29.700 0.044 0.000 0.756 709 E HN 0.589 nan 8.360 nan 0.000 0.491 710 R N -0.784 119.734 120.500 0.031 0.000 2.307 710 R HA 0.088 4.469 4.340 0.069 0.000 0.199 710 R C 0.323 176.510 176.300 -0.188 0.000 1.000 710 R CA 0.634 56.702 56.100 -0.053 0.000 1.023 710 R CB -0.059 30.201 30.300 -0.067 0.000 0.908 710 R HN 0.233 nan 8.270 nan 0.000 0.473 711 F N -1.697 118.219 119.950 -0.057 0.000 2.735 711 F HA 0.163 4.730 4.527 0.068 0.000 0.304 711 F C 1.514 177.312 175.800 -0.003 0.000 1.119 711 F CA -0.451 57.530 58.000 -0.031 0.000 1.280 711 F CB 0.097 39.049 39.000 -0.080 0.000 0.994 711 F HN 0.006 nan 8.300 nan 0.000 0.520 712 H N 0.603 119.705 119.070 0.053 0.000 2.387 712 H HA -0.128 4.468 4.556 0.066 0.000 0.299 712 H C 1.007 176.370 175.328 0.059 0.000 1.099 712 H CA 2.047 58.118 56.048 0.037 0.000 1.315 712 H CB 0.136 29.901 29.762 0.005 0.000 1.380 712 H HN 0.045 nan 8.280 nan 0.000 0.513 713 D N -0.510 119.918 120.400 0.046 0.000 2.424 713 D HA 0.038 4.720 4.640 0.069 0.000 0.220 713 D C -0.222 176.105 176.300 0.045 0.000 1.150 713 D CA 0.088 54.089 54.000 0.001 0.000 0.831 713 D CB 0.022 40.837 40.800 0.024 0.000 0.981 713 D HN 0.582 nan 8.370 nan 0.000 0.500 714 N N 0.468 119.236 118.700 0.113 0.000 2.666 714 N HA 0.020 4.801 4.740 0.069 0.000 0.253 714 N C 0.676 176.361 175.510 0.291 0.000 1.621 714 N CA -0.272 52.883 53.050 0.176 0.000 0.785 714 N CB 0.177 38.761 38.487 0.162 0.000 1.332 714 N HN -0.185 nan 8.380 nan 0.000 0.514 715 M N 0.911 120.647 119.600 0.227 0.000 2.202 715 M HA -0.054 4.467 4.480 0.069 0.000 0.262 715 M C 0.793 177.240 176.300 0.244 0.000 1.063 715 M CA 1.690 57.136 55.300 0.242 0.000 1.097 715 M CB -0.291 32.461 32.600 0.254 0.000 1.382 715 M HN 0.145 nan 8.290 nan 0.000 0.413 716 D N 0.074 120.610 120.400 0.227 0.000 2.133 716 D HA -0.164 4.518 4.640 0.069 0.000 0.195 716 D C 1.933 178.298 176.300 0.108 0.000 0.997 716 D CA 1.888 55.985 54.000 0.163 0.000 0.840 716 D CB -0.395 40.474 40.800 0.114 0.000 0.947 716 D HN 0.507 nan 8.370 nan 0.000 0.452 717 A N 0.157 123.070 122.820 0.156 0.000 1.930 717 A HA -0.148 4.213 4.320 0.069 0.000 0.217 717 A C 2.088 179.637 177.584 -0.058 0.000 1.175 717 A CA 0.839 52.952 52.037 0.126 0.000 0.627 717 A CB -0.861 18.320 19.000 0.303 0.000 0.815 717 A HN 0.218 nan 8.150 nan 0.000 0.443 718 F N 0.791 120.513 119.950 -0.379 0.000 2.075 718 F HA -0.165 4.402 4.527 0.067 0.000 0.297 718 F C 2.306 177.898 175.800 -0.346 0.000 1.113 718 F CA 1.947 59.484 58.000 -0.772 0.000 1.218 718 F CB -0.499 38.062 39.000 -0.732 0.000 0.984 718 F HN 0.031 nan 8.300 nan 0.000 0.472 719 V N 0.779 120.649 119.914 -0.074 0.000 2.255 719 V HA -0.368 3.794 4.120 0.069 0.000 0.247 719 V C 2.773 178.806 176.094 -0.102 0.000 1.051 719 V CA 2.996 65.294 62.300 -0.003 0.000 1.018 719 V CB -1.696 30.114 31.823 -0.022 0.000 0.641 719 V HN 0.483 nan 8.190 nan 0.000 0.445 720 K N -0.170 120.155 120.400 -0.125 0.000 2.044 720 K HA -0.218 4.144 4.320 0.069 0.000 0.210 720 K C 1.962 178.449 176.600 -0.188 0.000 1.049 720 K CA 2.281 58.487 56.287 -0.135 0.000 0.927 720 K CB -1.002 31.453 32.500 -0.075 0.000 0.713 720 K HN 0.551 nan 8.250 nan 0.000 0.443 721 I N 0.077 120.471 120.570 -0.293 0.000 2.179 721 I HA -0.226 3.985 4.170 0.069 0.000 0.242 721 I C 2.535 178.436 176.117 -0.360 0.000 1.088 721 I CA 1.511 62.586 61.300 -0.374 0.000 1.357 721 I CB -0.143 37.442 38.000 -0.692 0.000 1.051 721 I HN 0.281 nan 8.210 nan 0.000 0.409 722 I N 0.268 120.558 120.570 -0.466 0.000 2.252 722 I HA -0.267 3.945 4.170 0.069 0.000 0.245 722 I C 2.482 178.466 176.117 -0.222 0.000 1.102 722 I CA 1.299 62.320 61.300 -0.466 0.000 1.385 722 I CB -0.347 37.152 38.000 -0.835 0.000 1.064 722 I HN 0.117 nan 8.210 nan 0.000 0.414 723 K N 0.269 120.581 120.400 -0.147 0.000 2.032 723 K HA -0.171 4.190 4.320 0.069 0.000 0.209 723 K C 2.125 178.731 176.600 0.010 0.000 1.048 723 K CA 2.041 58.239 56.287 -0.148 0.000 0.927 723 K CB -0.387 31.845 32.500 -0.448 0.000 0.712 723 K HN 0.309 nan 8.250 nan 0.000 0.441 724 T N 1.510 116.036 114.554 -0.046 0.000 2.684 724 T HA -0.127 4.264 4.350 0.069 0.000 0.267 724 T C 1.631 176.346 174.700 0.024 0.000 1.036 724 T CA 1.272 63.371 62.100 -0.001 0.000 1.148 724 T CB -0.099 68.754 68.868 -0.026 0.000 0.863 724 T HN 0.236 nan 8.240 nan 0.000 0.436 725 E N 0.694 120.889 120.200 -0.007 0.000 2.107 725 E HA -0.033 4.358 4.350 0.069 0.000 0.191 725 E C 2.524 179.152 176.600 0.048 0.000 0.982 725 E CA 0.573 56.986 56.400 0.022 0.000 0.809 725 E CB -0.562 29.138 29.700 -0.001 0.000 0.756 725 E HN 0.319 nan 8.360 nan 0.000 0.459 726 V N 1.651 121.595 119.914 0.051 0.000 2.343 726 V HA -0.267 3.894 4.120 0.069 0.000 0.247 726 V C 2.503 178.659 176.094 0.102 0.000 1.051 726 V CA 1.626 63.983 62.300 0.095 0.000 1.036 726 V CB -0.471 31.464 31.823 0.187 0.000 0.654 726 V HN 0.251 nan 8.190 nan 0.000 0.451 727 M N -0.150 119.532 119.600 0.135 0.000 2.080 727 M HA -0.187 4.334 4.480 0.069 0.000 0.260 727 M C 2.091 178.429 176.300 0.063 0.000 1.068 727 M CA 1.915 57.276 55.300 0.102 0.000 1.109 727 M CB -0.448 32.225 32.600 0.121 0.000 1.342 727 M HN 0.419 nan 8.290 nan 0.000 0.405 728 N N -0.081 118.655 118.700 0.059 0.000 2.251 728 N HA -0.038 4.743 4.740 0.069 0.000 0.181 728 N C 1.248 176.780 175.510 0.036 0.000 1.019 728 N CA 1.089 54.166 53.050 0.046 0.000 0.862 728 N CB -0.040 38.477 38.487 0.049 0.000 0.992 728 N HN 0.319 nan 8.380 nan 0.000 0.429 729 K N -0.810 119.616 120.400 0.042 0.000 2.354 729 K HA 0.238 4.599 4.320 0.069 0.000 0.194 729 K C 0.726 177.320 176.600 -0.010 0.000 1.038 729 K CA 0.459 56.755 56.287 0.016 0.000 1.052 729 K CB 0.897 33.429 32.500 0.054 0.000 0.861 729 K HN 0.204 nan 8.250 nan 0.000 0.535 730 G N 1.543 110.353 108.800 0.017 0.000 2.217 730 G HA2 -0.285 3.717 3.960 0.069 0.000 0.246 730 G HA3 -0.285 3.717 3.960 0.069 0.000 0.246 730 G C 0.071 174.995 174.900 0.040 0.000 0.990 730 G CA 0.352 45.453 45.100 0.002 0.000 0.627 730 G HN 0.467 nan 8.290 nan 0.000 0.522 731 S N -2.086 113.664 115.700 0.085 0.000 2.645 731 S HA 0.782 5.294 4.470 0.069 0.000 0.268 731 S C -0.718 173.919 174.600 0.062 0.000 1.110 731 S CA 0.236 58.502 58.200 0.110 0.000 0.823 731 S CB 2.037 65.357 63.200 0.201 0.000 1.091 731 S HN 1.951 nan 8.310 nan 0.000 0.466 732 V N -1.128 118.695 119.914 -0.152 0.000 3.074 732 V HA 0.798 4.959 4.120 0.069 0.000 0.314 732 V C -0.545 175.250 176.094 -0.499 0.000 1.117 732 V CA -1.309 60.726 62.300 -0.441 0.000 1.014 732 V CB 1.267 32.874 31.823 -0.359 0.000 1.057 732 V HN 1.002 nan 8.190 nan 0.000 0.438 733 I N 2.256 122.425 120.570 -0.669 0.000 2.428 733 I HA 0.727 4.938 4.170 0.069 0.000 0.289 733 I C 0.520 176.412 176.117 -0.374 0.000 1.019 733 I CA -0.044 60.950 61.300 -0.511 0.000 1.351 733 I CB 1.398 39.055 38.000 -0.571 0.000 1.412 733 I HN 1.009 nan 8.210 nan 0.000 0.513 734 A N 6.000 128.603 122.820 -0.362 0.000 2.413 734 A HA 0.716 5.077 4.320 0.069 0.000 0.307 734 A C -1.622 175.764 177.584 -0.329 0.000 1.087 734 A CA -0.404 51.476 52.037 -0.262 0.000 0.750 734 A CB 1.007 19.851 19.000 -0.260 0.000 1.296 734 A HN 0.595 nan 8.150 nan 0.000 0.423 735 Y N 0.911 121.140 120.300 -0.118 0.000 2.352 735 Y HA 0.618 5.209 4.550 0.068 0.000 0.339 735 Y C 0.344 176.164 175.900 -0.135 0.000 0.992 735 Y CA -0.239 57.793 58.100 -0.114 0.000 1.100 735 Y CB 1.752 40.172 38.460 -0.068 0.000 1.192 735 Y HN 0.754 nan 8.280 nan 0.000 0.458 736 I N -0.146 120.427 120.570 0.004 0.000 3.145 736 I HA 0.668 4.879 4.170 0.069 0.000 0.313 736 I C -1.332 174.791 176.117 0.010 0.000 1.122 736 I CA -1.565 59.653 61.300 -0.137 0.000 0.987 736 I CB 2.138 39.913 38.000 -0.374 0.000 1.236 736 I HN 0.279 nan 8.210 nan 0.000 0.453 737 K N 2.606 123.003 120.400 -0.005 0.000 2.276 737 K HA 0.550 4.911 4.320 0.069 0.000 0.285 737 K C 0.696 177.363 176.600 0.112 0.000 1.062 737 K CA 0.417 56.738 56.287 0.057 0.000 0.918 737 K CB 1.453 33.986 32.500 0.055 0.000 1.055 737 K HN 0.737 nan 8.250 nan 0.000 0.477 738 A N 3.964 126.846 122.820 0.104 0.000 1.940 738 A HA -0.207 4.154 4.320 0.069 0.000 0.219 738 A C 1.932 179.584 177.584 0.115 0.000 1.176 738 A CA 1.923 54.008 52.037 0.081 0.000 0.631 738 A CB -0.561 18.459 19.000 0.032 0.000 0.814 738 A HN 0.986 nan 8.150 nan 0.000 0.446 739 E N 0.010 120.269 120.200 0.099 0.000 2.209 739 E HA -0.227 4.165 4.350 0.069 0.000 0.196 739 E C 1.310 178.003 176.600 0.156 0.000 0.993 739 E CA 1.215 57.676 56.400 0.101 0.000 0.819 739 E CB -0.129 29.621 29.700 0.084 0.000 0.745 739 E HN 0.585 nan 8.360 nan 0.000 0.477 740 N N 0.138 118.972 118.700 0.224 0.000 2.453 740 N HA -0.112 4.670 4.740 0.069 0.000 0.183 740 N C 1.350 177.037 175.510 0.294 0.000 1.041 740 N CA 1.218 54.459 53.050 0.319 0.000 0.900 740 N CB 0.414 39.212 38.487 0.520 0.000 0.961 740 N HN 0.228 nan 8.380 nan 0.000 0.443 741 V N -2.525 117.511 119.914 0.204 0.000 3.177 741 V HA 0.348 4.509 4.120 0.069 0.000 0.342 741 V C 0.865 176.892 176.094 -0.112 0.000 1.379 741 V CA 0.087 62.378 62.300 -0.015 0.000 1.191 741 V CB -0.409 31.251 31.823 -0.272 0.000 1.167 741 V HN 0.009 nan 8.190 nan 0.000 0.471 742 M N 1.563 121.203 119.600 0.066 0.000 2.673 742 M HA 0.443 4.964 4.480 0.069 0.000 0.334 742 M C 1.134 177.518 176.300 0.140 0.000 1.211 742 M CA 0.001 55.342 55.300 0.068 0.000 0.962 742 M CB 0.713 33.340 32.600 0.046 0.000 1.343 742 M HN 0.447 nan 8.290 nan 0.000 0.511 743 G N 0.148 109.074 108.800 0.209 0.000 2.391 743 G HA2 -0.078 3.924 3.960 0.069 0.000 0.234 743 G HA3 -0.078 3.924 3.960 0.069 0.000 0.234 743 G C 0.382 175.408 174.900 0.211 0.000 1.284 743 G CA -0.115 45.131 45.100 0.242 0.000 0.873 743 G HN 0.713 nan 8.290 nan 0.000 0.549 744 Y N -0.404 119.956 120.300 0.100 0.000 2.315 744 Y HA -0.044 4.542 4.550 0.060 0.000 0.288 744 Y C 1.673 177.620 175.900 0.078 0.000 1.154 744 Y CA 1.422 59.567 58.100 0.075 0.000 1.229 744 Y CB 0.098 38.589 38.460 0.050 0.000 0.980 744 Y HN 0.588 nan 8.280 nan 0.000 0.540 745 E N -0.144 119.657 120.200 -0.665 0.000 2.989 745 E HA 0.134 4.526 4.350 0.069 0.000 0.207 745 E C -0.668 175.792 176.600 -0.234 0.000 0.989 745 E CA -0.775 55.316 56.400 -0.515 0.000 1.186 745 E CB -0.754 28.479 29.700 -0.778 0.000 1.141 745 E HN 0.304 nan 8.360 nan 0.000 0.454 746 F N 2.623 122.436 119.950 -0.229 0.000 2.593 746 F HA 0.010 4.580 4.527 0.071 0.000 0.393 746 F C 0.021 175.670 175.800 -0.251 0.000 1.037 746 F CA 0.539 58.417 58.000 -0.204 0.000 1.195 746 F CB 0.873 39.785 39.000 -0.146 0.000 1.034 746 F HN 0.081 nan 8.300 nan 0.000 0.552 747 S N 4.628 119.978 115.700 -0.583 0.000 2.605 747 S HA 0.443 4.955 4.470 0.069 0.000 0.308 747 S C 0.944 175.204 174.600 -0.566 0.000 1.113 747 S CA -0.207 57.743 58.200 -0.417 0.000 1.049 747 S CB 1.168 64.185 63.200 -0.305 0.000 1.001 747 S HN 0.972 nan 8.310 nan 0.000 0.480 748 G N 3.327 111.884 108.800 -0.405 0.000 2.479 748 G HA2 -0.103 3.898 3.960 0.069 0.000 0.220 748 G HA3 -0.103 3.898 3.960 0.069 0.000 0.220 748 G C 1.292 176.038 174.900 -0.256 0.000 1.115 748 G CA 1.023 45.934 45.100 -0.315 0.000 0.757 748 G HN 0.938 nan 8.290 nan 0.000 0.560 749 K N 0.052 120.302 120.400 -0.250 0.000 2.525 749 K HA 0.275 4.636 4.320 0.069 0.000 0.192 749 K C 0.935 177.401 176.600 -0.224 0.000 1.029 749 K CA 0.519 56.684 56.287 -0.204 0.000 1.029 749 K CB -0.130 32.271 32.500 -0.166 0.000 0.814 749 K HN 0.422 nan 8.250 nan 0.000 0.503 750 K N -0.299 119.932 120.400 -0.283 0.000 2.318 750 K HA 0.488 4.849 4.320 0.069 0.000 0.249 750 K C -1.004 175.405 176.600 -0.319 0.000 0.942 750 K CA -1.014 55.109 56.287 -0.273 0.000 0.808 750 K CB 2.544 34.879 32.500 -0.275 0.000 1.189 750 K HN -0.034 nan 8.250 nan 0.000 0.428 751 V N 4.068 123.778 119.914 -0.341 0.000 2.439 751 V HA 0.003 4.164 4.120 0.069 0.000 0.271 751 V C 0.233 176.184 176.094 -0.238 0.000 1.040 751 V CA -0.341 61.720 62.300 -0.398 0.000 1.002 751 V CB 0.706 32.061 31.823 -0.780 0.000 1.000 751 V HN 0.579 nan 8.190 nan 0.000 0.477 752 Q N 3.523 123.211 119.800 -0.187 0.000 2.352 752 Q HA 0.186 4.568 4.340 0.069 0.000 0.260 752 Q C -0.044 175.925 176.000 -0.053 0.000 0.976 752 Q CA -0.090 55.620 55.803 -0.154 0.000 0.881 752 Q CB 0.554 29.196 28.738 -0.161 0.000 1.235 752 Q HN 0.663 nan 8.270 nan 0.000 0.419 753 N N 2.886 121.577 118.700 -0.016 0.000 2.706 753 N HA 0.338 5.119 4.740 0.069 0.000 0.240 753 N C -1.561 173.981 175.510 0.054 0.000 1.039 753 N CA -0.084 52.999 53.050 0.054 0.000 0.888 753 N CB 0.228 38.767 38.487 0.086 0.000 1.128 753 N HN 0.410 nan 8.380 nan 0.000 0.512 754 L N 1.372 122.620 121.223 0.040 0.000 2.342 754 L HA 0.624 5.005 4.340 0.069 0.000 0.271 754 L C -0.178 176.808 176.870 0.194 0.000 1.008 754 L CA -1.086 53.795 54.840 0.068 0.000 0.818 754 L CB 1.907 43.878 42.059 -0.147 0.000 1.296 754 L HN 0.317 nan 8.230 nan 0.000 0.427 755 c N 0.998 119.743 118.600 0.242 0.000 2.382 755 c HA 0.740 5.351 4.570 0.069 0.000 0.363 755 c C 1.071 175.426 174.090 0.442 0.000 1.213 755 c CA -0.376 56.131 56.329 0.296 0.000 2.363 755 c CB 1.036 43.691 42.510 0.241 0.000 2.397 755 c HN 0.944 nan 8.230 nan 0.000 0.573 756 G N 0.512 109.575 108.800 0.439 0.000 2.642 756 G HA2 0.606 4.607 3.960 0.069 0.000 0.291 756 G HA3 0.606 4.607 3.960 0.069 0.000 0.291 756 G C -1.372 173.746 174.900 0.364 0.000 1.345 756 G CA -0.101 45.239 45.100 0.400 0.000 1.043 756 G HN 0.687 nan 8.290 nan 0.000 0.528 757 D N -1.816 118.715 120.400 0.218 0.000 2.497 757 D HA 0.303 4.984 4.640 0.069 0.000 0.243 757 D C 0.820 176.890 176.300 -0.384 0.000 1.039 757 D CA -0.416 53.600 54.000 0.027 0.000 1.052 757 D CB 1.559 42.356 40.800 -0.004 0.000 1.344 757 D HN 0.356 nan 8.370 nan 0.000 0.553 758 D N -1.382 118.532 120.400 -0.811 0.000 2.264 758 D HA -0.090 4.592 4.640 0.069 0.000 0.208 758 D C 0.585 176.723 176.300 -0.271 0.000 0.966 758 D CA 0.921 54.328 54.000 -0.989 0.000 0.864 758 D CB -0.294 40.052 40.800 -0.756 0.000 0.933 758 D HN 0.376 nan 8.370 nan 0.000 0.499 759 T N -3.764 110.639 114.554 -0.251 0.000 2.831 759 T HA 0.795 5.186 4.350 0.069 0.000 0.287 759 T C -0.710 173.694 174.700 -0.493 0.000 1.070 759 T CA -0.531 61.328 62.100 -0.402 0.000 1.010 759 T CB 2.090 70.803 68.868 -0.259 0.000 1.264 759 T HN 0.256 nan 8.240 nan 0.000 0.532 760 A N 0.098 122.576 122.820 -0.571 0.000 2.569 760 A HA 0.828 5.190 4.320 0.069 0.000 0.290 760 A C -0.773 176.709 177.584 -0.170 0.000 1.136 760 A CA -0.302 51.549 52.037 -0.309 0.000 0.710 760 A CB 1.540 20.358 19.000 -0.303 0.000 1.303 760 A HN 1.013 nan 8.150 nan 0.000 0.413 761 D N -1.659 118.763 120.400 0.036 0.000 2.475 761 D HA 0.178 4.860 4.640 0.069 0.000 0.306 761 D C -0.282 176.200 176.300 0.304 0.000 1.304 761 D CA 0.372 54.433 54.000 0.102 0.000 0.862 761 D CB -0.416 40.415 40.800 0.051 0.000 1.306 761 D HN 0.525 nan 8.370 nan 0.000 0.494 762 H N 0.590 119.805 119.070 0.242 0.000 2.877 762 H HA 0.731 5.328 4.556 0.069 0.000 0.347 762 H C -1.421 173.803 175.328 -0.173 0.000 1.042 762 H CA -0.421 55.676 56.048 0.081 0.000 1.276 762 H CB 1.796 31.563 29.762 0.009 0.000 1.681 762 H HN 0.161 nan 8.280 nan 0.000 0.521 763 A N 4.320 126.627 122.820 -0.855 0.000 2.309 763 A HA 0.651 5.012 4.320 0.069 0.000 0.298 763 A C -0.279 176.770 177.584 -0.892 0.000 1.165 763 A CA 0.209 51.610 52.037 -1.060 0.000 0.821 763 A CB 0.050 18.512 19.000 -0.897 0.000 1.102 763 A HN 0.799 nan 8.150 nan 0.000 0.500 764 V N 0.243 119.773 119.914 -0.639 0.000 3.119 764 V HA 0.702 4.863 4.120 0.069 0.000 0.311 764 V C -0.683 175.186 176.094 -0.376 0.000 1.259 764 V CA -1.299 60.726 62.300 -0.457 0.000 1.067 764 V CB 2.008 33.672 31.823 -0.266 0.000 1.123 764 V HN 0.781 nan 8.190 nan 0.000 0.463 765 N N 0.206 118.724 118.700 -0.303 0.000 2.238 765 N HA 0.614 5.395 4.740 0.069 0.000 0.302 765 N C -1.335 174.062 175.510 -0.189 0.000 1.072 765 N CA -0.332 52.580 53.050 -0.230 0.000 0.792 765 N CB 2.639 41.051 38.487 -0.126 0.000 1.425 765 N HN 0.687 nan 8.380 nan 0.000 0.478 766 I N 1.667 122.112 120.570 -0.208 0.000 2.342 766 I HA 0.096 4.307 4.170 0.069 0.000 0.291 766 I C 1.433 177.522 176.117 -0.047 0.000 1.010 766 I CA -0.390 60.802 61.300 -0.180 0.000 1.308 766 I CB 1.187 38.935 38.000 -0.419 0.000 1.400 766 I HN 0.404 nan 8.210 nan 0.000 0.488 767 V N 2.259 122.196 119.914 0.040 0.000 3.432 767 V HA 0.696 4.858 4.120 0.069 0.000 0.298 767 V C 0.432 176.542 176.094 0.026 0.000 1.464 767 V CA 0.406 62.759 62.300 0.089 0.000 1.046 767 V CB 0.038 31.962 31.823 0.168 0.000 0.887 767 V HN 0.862 nan 8.190 nan 0.000 0.441 768 G N -0.049 108.786 108.800 0.057 0.000 2.341 768 G HA2 0.612 4.614 3.960 0.069 0.000 0.299 768 G HA3 0.612 4.614 3.960 0.069 0.000 0.299 768 G C -1.587 173.384 174.900 0.119 0.000 1.274 768 G CA -0.073 44.951 45.100 -0.126 0.000 0.853 768 G HN 1.145 nan 8.290 nan 0.000 0.493 769 Y N -2.913 117.361 120.300 -0.043 0.000 2.732 769 Y HA 0.772 5.362 4.550 0.067 0.000 0.342 769 Y C 0.043 175.633 175.900 -0.517 0.000 1.203 769 Y CA -0.674 57.296 58.100 -0.217 0.000 1.092 769 Y CB 0.932 39.306 38.460 -0.142 0.000 1.345 769 Y HN 1.867 nan 8.280 nan 0.000 0.458 770 G N 0.702 109.010 108.800 -0.821 0.000 2.430 770 G HA2 0.425 4.426 3.960 0.069 0.000 0.300 770 G HA3 0.425 4.426 3.960 0.069 0.000 0.300 770 G C -2.273 172.282 174.900 -0.574 0.000 1.330 770 G CA -1.344 43.459 45.100 -0.495 0.000 0.813 770 G HN 0.622 nan 8.290 nan 0.000 0.487 771 N N -0.467 118.199 118.700 -0.056 0.000 2.466 771 N HA 0.741 5.523 4.740 0.069 0.000 0.294 771 N C -0.952 174.777 175.510 0.365 0.000 1.129 771 N CA -0.202 52.904 53.050 0.094 0.000 0.931 771 N CB 1.714 40.229 38.487 0.046 0.000 1.193 771 N HN 0.758 nan 8.380 nan 0.000 0.500 772 Y N -2.941 117.444 120.300 0.141 0.000 2.670 772 Y HA 0.685 5.270 4.550 0.059 0.000 0.334 772 Y C -1.527 174.416 175.900 0.072 0.000 1.185 772 Y CA -1.189 57.003 58.100 0.153 0.000 1.053 772 Y CB 0.743 39.345 38.460 0.237 0.000 1.298 772 Y HN 0.104 nan 8.280 nan 0.000 0.459 773 V N 3.729 123.622 119.914 -0.034 0.000 2.398 773 V HA 0.298 4.459 4.120 0.069 0.000 0.286 773 V C -0.344 175.674 176.094 -0.127 0.000 1.026 773 V CA -0.764 61.435 62.300 -0.169 0.000 0.868 773 V CB 0.970 32.763 31.823 -0.051 0.000 0.982 773 V HN 0.893 nan 8.190 nan 0.000 0.443 774 N N 3.311 121.857 118.700 -0.256 0.000 2.366 774 N HA 0.093 4.874 4.740 0.069 0.000 0.277 774 N C 1.434 176.957 175.510 0.021 0.000 1.275 774 N CA 0.043 53.072 53.050 -0.034 0.000 0.964 774 N CB 0.346 38.794 38.487 -0.065 0.000 1.167 774 N HN 0.519 nan 8.380 nan 0.000 0.568 775 S N -1.571 114.161 115.700 0.053 0.000 2.469 775 S HA -0.119 4.393 4.470 0.069 0.000 0.238 775 S C 0.775 175.379 174.600 0.008 0.000 0.998 775 S CA 0.860 59.077 58.200 0.029 0.000 0.957 775 S CB -0.609 62.610 63.200 0.032 0.000 0.764 775 S HN 0.690 nan 8.310 nan 0.000 0.514 776 E N 0.637 120.835 120.200 -0.004 0.000 2.465 776 E HA 0.304 4.696 4.350 0.069 0.000 0.191 776 E C 1.066 177.648 176.600 -0.028 0.000 1.053 776 E CA 0.106 56.498 56.400 -0.014 0.000 0.869 776 E CB -0.083 29.609 29.700 -0.013 0.000 0.977 776 E HN 0.692 nan 8.360 nan 0.000 0.483 777 G N 1.832 110.611 108.800 -0.036 0.000 2.143 777 G HA2 -0.242 3.759 3.960 0.069 0.000 0.248 777 G HA3 -0.242 3.759 3.960 0.069 0.000 0.248 777 G C -0.068 174.790 174.900 -0.070 0.000 0.991 777 G CA -0.016 45.057 45.100 -0.045 0.000 0.689 777 G HN 0.158 nan 8.290 nan 0.000 0.522 778 E N 0.429 120.571 120.200 -0.097 0.000 2.231 778 E HA 0.345 4.736 4.350 0.069 0.000 0.277 778 E C 0.404 176.889 176.600 -0.192 0.000 0.999 778 E CA -0.549 55.777 56.400 -0.124 0.000 0.827 778 E CB 1.031 30.662 29.700 -0.116 0.000 1.101 778 E HN 0.390 nan 8.360 nan 0.000 0.393 779 K N 2.536 122.832 120.400 -0.173 0.000 2.379 779 K HA 0.192 4.554 4.320 0.069 0.000 0.284 779 K C 0.270 176.714 176.600 -0.261 0.000 1.044 779 K CA -0.016 56.148 56.287 -0.204 0.000 0.974 779 K CB 0.684 33.102 32.500 -0.136 0.000 0.962 779 K HN 0.141 nan 8.250 nan 0.000 0.474 780 K N 0.693 120.861 120.400 -0.386 0.000 2.430 780 K HA 0.443 4.804 4.320 0.069 0.000 0.268 780 K C -0.736 175.788 176.600 -0.126 0.000 1.043 780 K CA -0.761 55.323 56.287 -0.338 0.000 0.899 780 K CB 1.988 34.143 32.500 -0.574 0.000 1.472 780 K HN 0.758 nan 8.250 nan 0.000 0.451 781 S N -0.480 115.295 115.700 0.125 0.000 2.595 781 S HA 0.785 5.296 4.470 0.069 0.000 0.281 781 S C -1.246 173.473 174.600 0.198 0.000 1.117 781 S CA -0.863 57.413 58.200 0.126 0.000 0.873 781 S CB 1.216 64.356 63.200 -0.100 0.000 1.108 781 S HN 0.551 nan 8.310 nan 0.000 0.477 782 Y N -2.271 118.041 120.300 0.021 0.000 2.553 782 Y HA 0.847 5.436 4.550 0.066 0.000 0.347 782 Y C -1.613 174.179 175.900 -0.180 0.000 1.019 782 Y CA -2.000 56.035 58.100 -0.109 0.000 1.032 782 Y CB 0.552 38.922 38.460 -0.149 0.000 1.284 782 Y HN 0.791 nan 8.280 nan 0.000 0.466 783 W N 2.764 124.219 121.300 0.258 0.000 2.449 783 W HA 0.692 5.394 4.660 0.070 0.000 0.331 783 W C -0.726 175.907 176.519 0.190 0.000 1.119 783 W CA -0.844 56.606 57.345 0.175 0.000 1.240 783 W CB 1.378 30.893 29.460 0.093 0.000 1.251 783 W HN 0.361 nan 8.180 nan 0.000 0.576 784 I N 3.366 124.176 120.570 0.401 0.000 2.315 784 I HA 0.274 4.485 4.170 0.069 0.000 0.291 784 I C -0.401 175.734 176.117 0.030 0.000 1.006 784 I CA -0.834 60.554 61.300 0.147 0.000 1.265 784 I CB 0.568 38.619 38.000 0.084 0.000 1.387 784 I HN -0.021 nan 8.210 nan 0.000 0.475 785 V N 6.718 126.513 119.914 -0.199 0.000 2.540 785 V HA 0.438 4.599 4.120 0.069 0.000 0.302 785 V C 0.022 176.031 176.094 -0.142 0.000 1.035 785 V CA -0.805 61.306 62.300 -0.314 0.000 0.873 785 V CB 1.983 33.332 31.823 -0.789 0.000 0.992 785 V HN 0.699 nan 8.190 nan 0.000 0.428 786 R N 3.494 123.916 120.500 -0.130 0.000 2.312 786 R HA 0.434 4.815 4.340 0.069 0.000 0.311 786 R C -0.503 175.587 176.300 -0.351 0.000 1.004 786 R CA -0.347 55.535 56.100 -0.362 0.000 0.902 786 R CB 0.913 30.897 30.300 -0.526 0.000 1.073 786 R HN 0.793 nan 8.270 nan 0.000 0.457 787 N N 0.398 118.888 118.700 -0.349 0.000 2.525 787 N HA 0.225 5.006 4.740 0.069 0.000 0.288 787 N C -0.955 174.253 175.510 -0.503 0.000 1.242 787 N CA -0.542 52.237 53.050 -0.452 0.000 0.905 787 N CB 1.986 40.109 38.487 -0.608 0.000 1.258 787 N HN 0.608 nan 8.380 nan 0.000 0.551 788 S N -0.109 115.245 115.700 -0.577 0.000 2.457 788 S HA 0.287 4.799 4.470 0.069 0.000 0.237 788 S C -0.471 173.959 174.600 -0.284 0.000 1.213 788 S CA -0.676 57.239 58.200 -0.474 0.000 1.218 788 S CB -0.522 62.352 63.200 -0.543 0.000 0.922 788 S HN 0.520 nan 8.310 nan 0.000 0.488 789 W N 2.082 123.162 121.300 -0.367 0.000 2.926 789 W HA 0.599 5.298 4.660 0.066 0.000 0.419 789 W C 1.076 177.514 176.519 -0.134 0.000 0.993 789 W CA -0.544 56.595 57.345 -0.342 0.000 2.025 789 W CB -0.440 28.644 29.460 -0.626 0.000 1.152 789 W HN 0.769 nan 8.180 nan 0.000 0.659 790 G N 1.942 110.777 108.800 0.059 0.000 2.758 790 G HA2 -0.206 3.796 3.960 0.069 0.000 0.686 790 G HA3 -0.206 3.796 3.960 0.069 0.000 0.686 790 G C -1.462 173.536 174.900 0.163 0.000 1.389 790 G CA -0.491 44.662 45.100 0.089 0.000 0.845 790 G HN -0.103 nan 8.290 nan 0.000 0.572 791 P HA 0.031 nan 4.420 nan 0.000 0.249 791 P C 1.047 178.476 177.300 0.216 0.000 1.229 791 P CA 0.892 64.089 63.100 0.162 0.000 0.788 791 P CB 0.158 31.940 31.700 0.135 0.000 1.072 792 Y N -0.549 119.833 120.300 0.136 0.000 2.365 792 Y HA 0.119 4.712 4.550 0.071 0.000 0.293 792 Y C 1.057 177.052 175.900 0.158 0.000 1.119 792 Y CA -0.098 58.074 58.100 0.121 0.000 1.203 792 Y CB -0.361 38.156 38.460 0.095 0.000 1.026 792 Y HN -0.121 nan 8.280 nan 0.000 0.549 793 W N 1.692 123.057 121.300 0.108 0.000 2.190 793 W HA 0.394 5.095 4.660 0.068 0.000 0.330 793 W C 0.918 177.476 176.519 0.066 0.000 1.299 793 W CA 1.493 58.892 57.345 0.090 0.000 1.215 793 W CB 0.151 29.725 29.460 0.191 0.000 1.147 793 W HN 0.535 nan 8.180 nan 0.000 0.563 794 G N 3.920 112.085 108.800 -1.058 0.000 2.566 794 G HA2 -0.369 3.632 3.960 0.069 0.000 0.280 794 G HA3 -0.369 3.632 3.960 0.069 0.000 0.280 794 G C -0.612 174.111 174.900 -0.295 0.000 1.225 794 G CA 0.506 45.121 45.100 -0.808 0.000 0.966 794 G HN 0.806 nan 8.290 nan 0.000 0.560 795 D N 2.062 122.405 120.400 -0.095 0.000 2.499 795 D HA 0.458 5.140 4.640 0.069 0.000 0.225 795 D C 0.796 177.158 176.300 0.103 0.000 1.124 795 D CA 0.373 54.356 54.000 -0.029 0.000 0.938 795 D CB -0.748 40.039 40.800 -0.023 0.000 1.014 795 D HN 0.621 nan 8.370 nan 0.000 0.517 796 E N 1.711 121.947 120.200 0.059 0.000 2.539 796 E HA -0.271 4.121 4.350 0.069 0.000 0.253 796 E C 0.914 177.648 176.600 0.223 0.000 1.145 796 E CA 0.548 57.032 56.400 0.141 0.000 0.738 796 E CB -1.402 28.391 29.700 0.154 0.000 1.308 796 E HN 0.796 nan 8.360 nan 0.000 0.409 797 G N -1.748 107.170 108.800 0.196 0.000 2.195 797 G HA2 -0.314 3.687 3.960 0.069 0.000 0.224 797 G HA3 -0.314 3.687 3.960 0.069 0.000 0.224 797 G C -0.116 174.817 174.900 0.055 0.000 0.990 797 G CA 0.258 45.444 45.100 0.143 0.000 0.639 797 G HN 0.260 nan 8.290 nan 0.000 0.514 798 Y N -0.121 120.315 120.300 0.227 0.000 2.602 798 Y HA 0.791 5.382 4.550 0.067 0.000 0.330 798 Y C 0.390 176.497 175.900 0.344 0.000 1.114 798 Y CA -0.935 57.299 58.100 0.224 0.000 1.182 798 Y CB 1.298 39.783 38.460 0.041 0.000 1.305 798 Y HN 0.425 nan 8.280 nan 0.000 0.502 799 F N -2.089 118.037 119.950 0.293 0.000 2.711 799 F HA 0.767 5.333 4.527 0.066 0.000 0.313 799 F C -1.744 174.116 175.800 0.099 0.000 1.141 799 F CA -1.604 56.482 58.000 0.143 0.000 0.941 799 F CB 1.584 40.744 39.000 0.266 0.000 1.349 799 F HN 0.166 nan 8.300 nan 0.000 0.464 800 K N 1.586 122.007 120.400 0.036 0.000 2.207 800 K HA 0.742 5.104 4.320 0.069 0.000 0.255 800 K C -1.726 174.891 176.600 0.029 0.000 0.941 800 K CA -1.217 54.999 56.287 -0.119 0.000 0.825 800 K CB 2.638 34.858 32.500 -0.466 0.000 1.119 800 K HN 0.617 nan 8.250 nan 0.000 0.430 801 V N 2.302 122.276 119.914 0.100 0.000 2.760 801 V HA 0.147 4.308 4.120 0.069 0.000 0.309 801 V C -1.084 175.116 176.094 0.177 0.000 1.077 801 V CA -0.827 61.558 62.300 0.141 0.000 0.910 801 V CB 1.921 33.859 31.823 0.192 0.000 1.008 801 V HN 0.833 nan 8.190 nan 0.000 0.424 802 D N 5.303 125.793 120.400 0.149 0.000 2.493 802 D HA 0.063 4.744 4.640 0.069 0.000 0.240 802 D C 1.162 177.571 176.300 0.182 0.000 1.142 802 D CA 0.104 54.243 54.000 0.232 0.000 0.872 802 D CB 1.248 42.213 40.800 0.274 0.000 1.173 802 D HN 0.625 nan 8.370 nan 0.000 0.467 803 M N 3.225 122.842 119.600 0.029 0.000 2.296 803 M HA -0.193 4.328 4.480 0.069 0.000 0.265 803 M C 0.936 177.152 176.300 -0.140 0.000 1.064 803 M CA 1.303 56.473 55.300 -0.216 0.000 1.109 803 M CB 0.005 32.217 32.600 -0.646 0.000 1.396 803 M HN 0.548 nan 8.290 nan 0.000 0.430 804 Y N -0.468 119.900 120.300 0.113 0.000 2.539 804 Y HA 0.360 4.948 4.550 0.064 0.000 0.284 804 Y C 1.613 177.589 175.900 0.126 0.000 1.134 804 Y CA 0.492 58.660 58.100 0.114 0.000 1.251 804 Y CB -0.143 38.344 38.460 0.045 0.000 1.260 804 Y HN 0.321 nan 8.280 nan 0.000 0.528 805 G N 0.699 109.655 108.800 0.260 0.000 2.760 805 G HA2 -0.203 3.798 3.960 0.069 0.000 0.246 805 G HA3 -0.203 3.798 3.960 0.069 0.000 0.246 805 G C -2.818 172.146 174.900 0.107 0.000 1.359 805 G CA -1.187 44.017 45.100 0.174 0.000 0.861 805 G HN 0.010 nan 8.290 nan 0.000 0.541 806 P HA 0.203 nan 4.420 nan 0.000 0.265 806 P C 1.343 178.594 177.300 -0.081 0.000 1.187 806 P CA 0.723 63.800 63.100 -0.040 0.000 0.766 806 P CB 0.336 31.932 31.700 -0.173 0.000 0.820 807 T N 0.701 115.251 114.554 -0.006 0.000 2.759 807 T HA -0.223 4.169 4.350 0.069 0.000 0.269 807 T C 1.495 176.187 174.700 -0.014 0.000 1.042 807 T CA 1.716 63.820 62.100 0.007 0.000 1.140 807 T CB -0.884 68.005 68.868 0.034 0.000 0.864 807 T HN 0.645 nan 8.240 nan 0.000 0.455 808 H N 0.034 119.126 119.070 0.037 0.000 2.546 808 H HA 0.088 4.665 4.556 0.036 0.000 0.277 808 H C 0.382 175.713 175.328 0.004 0.000 1.004 808 H CA 0.131 56.187 56.048 0.012 0.000 1.231 808 H CB -1.122 28.669 29.762 0.048 0.000 1.382 808 H HN 0.291 nan 8.280 nan 0.000 0.580 809 c N 3.098 121.486 118.600 -0.353 0.000 2.633 809 c HA -0.012 4.600 4.570 0.069 0.000 0.415 809 c C 1.409 175.458 174.090 -0.068 0.000 1.393 809 c CA -0.202 56.069 56.329 -0.097 0.000 1.700 809 c CB -0.779 41.718 42.510 -0.021 0.000 2.541 809 c HN 0.600 nan 8.230 nan 0.000 0.603 810 H N 0.275 119.261 119.070 -0.141 0.000 2.436 810 H HA 0.169 4.765 4.556 0.067 0.000 0.294 810 H C 0.021 174.886 175.328 -0.771 0.000 1.048 810 H CA 1.252 56.990 56.048 -0.518 0.000 1.353 810 H CB 0.045 29.320 29.762 -0.812 0.000 1.414 810 H HN 0.637 nan 8.280 nan 0.000 0.536 811 F N 0.020 120.087 119.950 0.195 0.000 2.540 811 F HA 0.243 4.811 4.527 0.069 0.000 0.317 811 F C 0.348 176.250 175.800 0.169 0.000 1.104 811 F CA -1.199 56.884 58.000 0.139 0.000 0.913 811 F CB 1.093 40.176 39.000 0.140 0.000 1.170 811 F HN -0.038 nan 8.300 nan 0.000 0.450 812 N N 1.707 120.599 118.700 0.320 0.000 2.508 812 N HA -0.030 4.751 4.740 0.069 0.000 0.264 812 N C 0.952 176.672 175.510 0.351 0.000 1.216 812 N CA 0.031 53.256 53.050 0.292 0.000 0.943 812 N CB 0.637 39.246 38.487 0.203 0.000 1.113 812 N HN 0.712 nan 8.380 nan 0.000 0.447 813 F N 3.601 123.708 119.950 0.262 0.000 2.161 813 F HA -0.012 4.560 4.527 0.075 0.000 0.300 813 F C 0.828 176.800 175.800 0.286 0.000 1.089 813 F CA 0.921 59.090 58.000 0.282 0.000 1.282 813 F CB 0.115 39.300 39.000 0.308 0.000 1.010 813 F HN 0.373 nan 8.300 nan 0.000 0.485 814 I N 2.171 122.833 120.570 0.154 0.000 2.347 814 I HA -0.029 4.183 4.170 0.069 0.000 0.294 814 I C 1.674 177.869 176.117 0.130 0.000 1.090 814 I CA 0.130 61.460 61.300 0.050 0.000 1.314 814 I CB -0.129 37.986 38.000 0.192 0.000 1.423 814 I HN 0.321 nan 8.210 nan 0.000 0.503 815 H N 5.443 124.511 119.070 -0.003 0.000 2.343 815 H HA 0.106 4.703 4.556 0.068 0.000 0.303 815 H C -0.087 175.298 175.328 0.095 0.000 1.068 815 H CA 0.815 56.886 56.048 0.038 0.000 1.359 815 H CB 0.963 30.724 29.762 -0.003 0.000 1.402 815 H HN 0.553 nan 8.280 nan 0.000 0.515 816 S N -0.402 115.471 115.700 0.290 0.000 2.579 816 S HA 0.508 5.019 4.470 0.069 0.000 0.272 816 S C -1.174 173.564 174.600 0.230 0.000 1.141 816 S CA -0.740 57.631 58.200 0.284 0.000 0.843 816 S CB 3.054 66.453 63.200 0.333 0.000 1.122 816 S HN 0.057 nan 8.310 nan 0.000 0.468 817 V N 1.749 121.797 119.914 0.223 0.000 2.735 817 V HA 0.718 4.880 4.120 0.069 0.000 0.310 817 V C -0.964 175.187 176.094 0.095 0.000 1.061 817 V CA -0.559 61.782 62.300 0.068 0.000 0.913 817 V CB 2.036 33.828 31.823 -0.052 0.000 1.005 817 V HN 0.706 nan 8.190 nan 0.000 0.428 818 V N 5.310 125.201 119.914 -0.037 0.000 2.656 818 V HA 0.603 4.764 4.120 0.069 0.000 0.307 818 V C -0.759 175.216 176.094 -0.199 0.000 1.051 818 V CA -0.464 61.822 62.300 -0.023 0.000 0.893 818 V CB 2.012 33.817 31.823 -0.030 0.000 0.999 818 V HN 0.702 nan 8.190 nan 0.000 0.426 819 I N 3.969 124.541 120.570 0.002 0.000 2.498 819 I HA 0.474 4.686 4.170 0.069 0.000 0.290 819 I C -0.582 175.767 176.117 0.387 0.000 1.032 819 I CA -0.154 61.178 61.300 0.054 0.000 1.073 819 I CB 1.871 39.966 38.000 0.158 0.000 1.251 819 I HN 0.421 nan 8.210 nan 0.000 0.426 820 F N 4.244 124.480 119.950 0.476 0.000 2.396 820 F HA 0.312 4.881 4.527 0.070 0.000 0.343 820 F C 0.615 176.554 175.800 0.233 0.000 1.104 820 F CA -0.797 57.402 58.000 0.333 0.000 1.161 820 F CB 0.887 40.062 39.000 0.292 0.000 1.146 820 F HN 0.433 nan 8.300 nan 0.000 0.522 821 N N 3.538 122.472 118.700 0.389 0.000 2.678 821 N HA 0.281 5.062 4.740 0.069 0.000 0.231 821 N C -1.047 174.585 175.510 0.203 0.000 1.038 821 N CA -0.041 53.152 53.050 0.238 0.000 0.932 821 N CB 1.579 40.168 38.487 0.170 0.000 1.176 821 N HN 0.175 nan 8.380 nan 0.000 0.511 822 V N -0.074 119.957 119.914 0.194 0.000 2.604 822 V HA 0.488 4.649 4.120 0.069 0.000 0.305 822 V C 0.171 176.331 176.094 0.109 0.000 1.043 822 V CA -0.930 61.481 62.300 0.184 0.000 0.888 822 V CB 1.708 33.676 31.823 0.241 0.000 0.995 822 V HN 0.595 nan 8.190 nan 0.000 0.429 823 D N 4.084 124.525 120.400 0.069 0.000 2.412 823 D HA 0.637 5.319 4.640 0.069 0.000 0.224 823 D C -0.801 175.474 176.300 -0.042 0.000 1.093 823 D CA -0.280 53.730 54.000 0.017 0.000 0.850 823 D CB 1.514 nan 40.800 nan 0.000 1.046 823 D HN 0.399 nan 8.370 nan 0.000 0.507 824 L N 3.606 124.818 121.223 -0.019 0.000 2.333 824 L HA 0.590 4.972 4.340 0.069 0.000 0.280 824 L C -2.252 174.639 176.870 0.035 0.000 1.004 824 L CA -2.115 52.703 54.840 -0.036 0.000 0.820 824 L CB 2.279 44.325 42.059 -0.021 0.000 1.247 824 L HN 0.263 nan 8.230 nan 0.000 0.416 825 P HA 0.098 nan 4.420 nan 0.000 0.271 825 P C -0.555 176.795 177.300 0.082 0.000 1.216 825 P CA -0.464 62.662 63.100 0.044 0.000 0.776 825 P CB 0.565 32.277 31.700 0.019 0.000 0.881 826 M N 2.737 122.339 119.600 0.003 0.000 2.364 826 M HA 0.283 4.805 4.480 0.069 0.000 0.342 826 M C 0.315 176.511 176.300 -0.174 0.000 1.601 826 M CA 1.002 56.254 55.300 -0.079 0.000 1.156 826 M CB -1.266 31.296 32.600 -0.063 0.000 1.912 826 M HN 0.677 nan 8.290 nan 0.000 0.460 827 N N 3.401 121.839 118.700 -0.436 0.000 3.378 827 N HA 0.367 5.148 4.740 0.069 0.000 0.294 827 N C -0.425 174.599 175.510 -0.810 0.000 1.544 827 N CA -0.319 52.451 53.050 -0.466 0.000 0.872 827 N CB 0.298 38.660 38.487 -0.208 0.000 1.670 827 N HN 0.987 nan 8.380 nan 0.000 0.551 828 N N 0.000 118.437 118.700 -0.438 0.000 1.763 828 N HA 0.000 4.781 4.740 0.069 0.000 0.220 828 N CA 0.000 52.886 53.050 -0.273 0.000 0.885 828 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 828 N HN 0.000 nan 8.380 nan 0.000 0.667