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 2ogv_1_A DATA FIRST_RESID 543 DATA SEQUENCE KPKYQVRWKI IESYEGNSYT FIDPTQLPYN EKWEFPRNNL QFGKTLGAGA DATA SEQUENCE FGKVVEATAF GLGKEDAVLK VAVKMLKSTA HADEKEALMS ELKIMSHLGQ DATA SEQUENCE HENIVNLLGA CTHGGPVLVI TEYCCYGDLL NFLRRKAEAX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXDL DATA SEQUENCE DKEDGRPLEL RDLLHFSSQV AQGMAFLASK NCIHRDVAAR NVLLTNGHVA DATA SEQUENCE KIGDFGLARD IMNDSNYIVK GNARLPVKWM APESIFDCVY TVQSDVWSYG DATA SEQUENCE ILLWEIFSLG LNPYPGILVN SKFYKLVKDG YQMAQPAFAP KNIYSIMQAC DATA SEQUENCE WALEPTHRPT FQQICSFLQE QAQEDR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 543 K HA 0.000 nan 4.320 nan 0.000 0.191 543 K C 0.000 176.635 176.600 0.058 0.000 0.988 543 K CA 0.000 56.301 56.287 0.024 0.000 0.838 543 K CB 0.000 32.515 32.500 0.025 0.000 1.064 544 P HA 0.796 nan 4.420 nan 0.000 0.292 544 P C -0.652 176.627 177.300 -0.034 0.000 1.304 544 P CA -0.032 63.084 63.100 0.027 0.000 0.848 544 P CB 1.422 33.145 31.700 0.038 0.000 1.260 545 K N -0.596 119.664 120.400 -0.233 0.000 2.245 545 K HA 0.387 4.675 4.320 -0.053 0.000 0.234 545 K C -0.906 175.118 176.600 -0.961 0.000 1.021 545 K CA -0.743 55.264 56.287 -0.467 0.000 0.898 545 K CB 0.263 32.602 32.500 -0.268 0.000 1.163 545 K HN 0.663 nan 8.250 nan 0.000 0.459 546 Y N 1.496 121.063 120.300 -1.222 0.000 2.377 546 Y HA 0.403 4.922 4.550 -0.052 0.000 0.330 546 Y C 0.358 175.950 175.900 -0.513 0.000 1.108 546 Y CA 0.406 57.887 58.100 -1.033 0.000 1.308 546 Y CB 0.765 38.843 38.460 -0.637 0.000 1.216 546 Y HN 0.677 nan 8.280 nan 0.000 0.518 547 Q N 4.727 123.824 119.800 -1.172 0.000 2.386 547 Q HA 0.494 4.802 4.340 -0.053 0.000 0.274 547 Q C -2.191 173.228 176.000 -0.969 0.000 1.011 547 Q CA -0.806 54.435 55.803 -0.937 0.000 0.867 547 Q CB 2.141 30.567 28.738 -0.520 0.000 1.409 547 Q HN 0.623 nan 8.270 nan 0.000 0.395 548 V N 3.642 123.046 119.914 -0.848 0.000 2.532 548 V HA 0.447 4.535 4.120 -0.053 0.000 0.295 548 V C 0.655 176.377 176.094 -0.619 0.000 1.041 548 V CA -0.321 61.507 62.300 -0.787 0.000 0.926 548 V CB 1.589 32.799 31.823 -1.022 0.000 0.992 548 V HN 0.785 nan 8.190 nan 0.000 0.457 549 R N 1.762 121.928 120.500 -0.555 0.000 2.432 549 R HA 0.130 4.438 4.340 -0.053 0.000 0.260 549 R C -0.288 175.894 176.300 -0.197 0.000 0.935 549 R CA -0.332 55.565 56.100 -0.338 0.000 1.080 549 R CB 0.376 30.519 30.300 -0.261 0.000 1.155 549 R HN 0.610 nan 8.270 nan 0.000 0.531 550 W N 2.323 123.464 121.300 -0.265 0.000 2.470 550 W HA -0.050 4.580 4.660 -0.050 0.000 0.341 550 W C 0.542 176.930 176.519 -0.218 0.000 1.199 550 W CA 0.142 57.347 57.345 -0.233 0.000 1.339 550 W CB -0.049 29.291 29.460 -0.200 0.000 1.178 550 W HN -0.133 nan 8.180 nan 0.000 0.578 551 K N 2.045 122.469 120.400 0.041 0.000 2.477 551 K HA 0.625 4.913 4.320 -0.053 0.000 0.255 551 K C -1.024 175.647 176.600 0.117 0.000 0.952 551 K CA -1.143 55.120 56.287 -0.040 0.000 0.826 551 K CB 2.297 34.535 32.500 -0.437 0.000 1.331 551 K HN 0.210 nan 8.250 nan 0.000 0.437 552 I N 2.997 123.695 120.570 0.214 0.000 2.436 552 I HA 0.348 4.487 4.170 -0.053 0.000 0.289 552 I C -0.252 176.067 176.117 0.336 0.000 1.010 552 I CA -0.873 60.563 61.300 0.227 0.000 1.098 552 I CB 1.664 39.753 38.000 0.148 0.000 1.266 552 I HN 0.393 nan 8.210 nan 0.000 0.434 553 I N 5.491 126.204 120.570 0.240 0.000 2.496 553 I HA 0.085 4.223 4.170 -0.053 0.000 0.285 553 I C 1.169 177.329 176.117 0.072 0.000 1.080 553 I CA 0.190 61.536 61.300 0.078 0.000 1.404 553 I CB 0.598 38.637 38.000 0.066 0.000 1.403 553 I HN 0.706 nan 8.210 nan 0.000 0.539 554 E N 3.156 123.373 120.200 0.028 0.000 2.230 554 E HA -0.012 4.307 4.350 -0.053 0.000 0.192 554 E C 0.000 176.625 176.600 0.041 0.000 0.987 554 E CA 0.545 56.968 56.400 0.039 0.000 0.841 554 E CB 0.347 30.063 29.700 0.027 0.000 0.783 554 E HN 0.818 nan 8.360 nan 0.000 0.481 555 S N -2.537 113.189 115.700 0.043 0.000 2.787 555 S HA 0.106 4.544 4.470 -0.053 0.000 0.280 555 S C -0.835 173.798 174.600 0.054 0.000 0.889 555 S CA -0.745 57.493 58.200 0.063 0.000 0.926 555 S CB -0.159 63.044 63.200 0.006 0.000 1.167 555 S HN 0.197 nan 8.310 nan 0.000 0.471 556 Y N -0.541 119.626 120.300 -0.222 0.000 3.486 556 Y HA 0.079 4.599 4.550 -0.050 0.000 0.369 556 Y C 0.830 176.618 175.900 -0.186 0.000 0.978 556 Y CA 0.357 58.346 58.100 -0.185 0.000 0.982 556 Y CB -0.431 37.906 38.460 -0.206 0.000 1.231 556 Y HN 0.713 nan 8.280 nan 0.000 0.439 557 E N -0.451 119.366 120.200 -0.639 0.000 2.702 557 E HA 0.237 4.555 4.350 -0.053 0.000 0.225 557 E C 1.617 177.941 176.600 -0.460 0.000 0.942 557 E CA 0.710 56.825 56.400 -0.475 0.000 1.210 557 E CB 0.526 30.086 29.700 -0.233 0.000 1.143 557 E HN 0.416 nan 8.360 nan 0.000 0.544 558 G N 2.652 111.133 108.800 -0.532 0.000 2.700 558 G HA2 -0.219 3.709 3.960 -0.053 0.000 0.179 558 G HA3 -0.219 3.709 3.960 -0.053 0.000 0.179 558 G C 0.513 175.256 174.900 -0.262 0.000 1.497 558 G CA 0.210 45.123 45.100 -0.312 0.000 0.839 558 G HN 0.136 nan 8.290 nan 0.000 0.540 559 N N 0.940 119.510 118.700 -0.217 0.000 2.671 559 N HA 0.394 5.103 4.740 -0.053 0.000 0.274 559 N C -0.648 174.774 175.510 -0.147 0.000 1.188 559 N CA 0.235 53.132 53.050 -0.255 0.000 1.065 559 N CB 0.641 39.073 38.487 -0.091 0.000 1.415 559 N HN 0.476 nan 8.380 nan 0.000 0.511 560 S N -0.209 115.352 115.700 -0.232 0.000 2.536 560 S HA 0.459 4.898 4.470 -0.053 0.000 0.271 560 S C -1.174 173.360 174.600 -0.112 0.000 1.134 560 S CA -0.976 57.176 58.200 -0.080 0.000 0.897 560 S CB 0.807 63.997 63.200 -0.017 0.000 1.094 560 S HN 0.243 nan 8.310 nan 0.000 0.473 561 Y N 1.703 122.046 120.300 0.071 0.000 2.313 561 Y HA 0.526 5.042 4.550 -0.057 0.000 0.332 561 Y C 1.058 176.775 175.900 -0.305 0.000 1.071 561 Y CA -0.258 57.742 58.100 -0.166 0.000 1.169 561 Y CB 1.614 39.805 38.460 -0.447 0.000 1.192 561 Y HN 0.809 nan 8.280 nan 0.000 0.487 562 T N 1.021 115.464 114.554 -0.185 0.000 2.779 562 T HA 0.627 4.945 4.350 -0.053 0.000 0.280 562 T C -0.767 173.795 174.700 -0.230 0.000 0.987 562 T CA -0.787 61.236 62.100 -0.129 0.000 0.966 562 T CB 0.382 69.235 68.868 -0.025 0.000 0.933 562 T HN 0.266 nan 8.240 nan 0.000 0.442 563 F N 1.429 121.442 119.950 0.104 0.000 2.403 563 F HA 0.543 5.037 4.527 -0.056 0.000 0.326 563 F C 0.980 176.805 175.800 0.041 0.000 1.081 563 F CA -1.610 56.433 58.000 0.072 0.000 1.041 563 F CB 0.908 39.937 39.000 0.048 0.000 1.234 563 F HN 0.424 nan 8.300 nan 0.000 0.503 564 I N 1.456 122.160 120.570 0.223 0.000 2.618 564 I HA -0.048 4.090 4.170 -0.053 0.000 0.284 564 I C -0.103 176.068 176.117 0.090 0.000 1.146 564 I CA 0.180 61.542 61.300 0.102 0.000 1.425 564 I CB 0.285 38.304 38.000 0.031 0.000 1.383 564 I HN 0.488 nan 8.210 nan 0.000 0.562 565 D N 9.550 129.983 120.400 0.056 0.000 2.365 565 D HA 0.156 4.764 4.640 -0.053 0.000 0.237 565 D C -1.397 174.913 176.300 0.015 0.000 1.190 565 D CA -2.189 51.832 54.000 0.036 0.000 0.867 565 D CB 1.154 41.973 40.800 0.032 0.000 1.050 565 D HN 0.228 nan 8.370 nan 0.000 0.491 566 P HA -0.101 nan 4.420 nan 0.000 0.221 566 P C 1.136 178.444 177.300 0.014 0.000 1.150 566 P CA 0.702 63.807 63.100 0.008 0.000 0.800 566 P CB 0.189 31.895 31.700 0.009 0.000 0.787 567 T N 0.573 115.132 114.554 0.008 0.000 2.737 567 T HA -0.163 4.156 4.350 -0.053 0.000 0.269 567 T C 1.689 176.404 174.700 0.024 0.000 1.040 567 T CA 1.372 63.479 62.100 0.012 0.000 1.142 567 T CB -0.462 68.409 68.868 0.004 0.000 0.861 567 T HN 0.199 nan 8.240 nan 0.000 0.456 568 Q N 0.264 120.077 119.800 0.023 0.000 2.451 568 Q HA 0.279 4.587 4.340 -0.053 0.000 0.206 568 Q C 0.720 176.741 176.000 0.034 0.000 0.947 568 Q CA 0.068 55.888 55.803 0.028 0.000 0.937 568 Q CB -0.376 28.376 28.738 0.023 0.000 1.025 568 Q HN 0.520 nan 8.270 nan 0.000 0.511 569 L N 3.627 124.869 121.223 0.032 0.000 2.456 569 L HA 0.121 4.429 4.340 -0.053 0.000 0.272 569 L C -1.947 174.977 176.870 0.090 0.000 1.189 569 L CA -1.434 53.432 54.840 0.045 0.000 0.846 569 L CB 0.183 42.260 42.059 0.030 0.000 1.111 569 L HN -0.053 nan 8.230 nan 0.000 0.475 570 P HA 0.070 nan 4.420 nan 0.000 0.290 570 P C -1.275 176.144 177.300 0.199 0.000 1.276 570 P CA -0.421 62.762 63.100 0.138 0.000 0.808 570 P CB 0.676 32.438 31.700 0.104 0.000 0.966 571 Y N 3.547 123.911 120.300 0.108 0.000 2.531 571 Y HA 0.158 4.676 4.550 -0.053 0.000 0.347 571 Y C 0.432 176.432 175.900 0.167 0.000 1.024 571 Y CA -0.517 57.669 58.100 0.143 0.000 1.306 571 Y CB -0.131 38.399 38.460 0.116 0.000 1.149 571 Y HN 0.294 nan 8.280 nan 0.000 0.527 572 N N 5.662 124.214 118.700 -0.247 0.000 2.420 572 N HA -0.037 4.671 4.740 -0.053 0.000 0.262 572 N C 0.615 175.741 175.510 -0.640 0.000 1.144 572 N CA 0.240 53.116 53.050 -0.290 0.000 0.952 572 N CB 0.652 39.081 38.487 -0.097 0.000 1.081 572 N HN 0.762 nan 8.380 nan 0.000 0.480 573 E N 2.679 122.621 120.200 -0.431 0.000 2.472 573 E HA -0.190 4.129 4.350 -0.053 0.000 0.200 573 E C 1.377 177.887 176.600 -0.150 0.000 1.046 573 E CA 0.411 56.652 56.400 -0.266 0.000 0.871 573 E CB 0.163 29.862 29.700 -0.001 0.000 0.806 573 E HN 0.711 nan 8.360 nan 0.000 0.533 574 K N 0.005 120.247 120.400 -0.263 0.000 2.280 574 K HA -0.165 4.123 4.320 -0.053 0.000 0.202 574 K C 1.432 177.889 176.600 -0.239 0.000 1.047 574 K CA 1.027 57.140 56.287 -0.290 0.000 0.942 574 K CB -0.329 31.899 32.500 -0.454 0.000 0.739 574 K HN 0.136 nan 8.250 nan 0.000 0.457 575 W N 1.936 123.215 121.300 -0.035 0.000 2.678 575 W HA 0.065 4.693 4.660 -0.054 0.000 0.256 575 W C 0.493 177.124 176.519 0.186 0.000 1.280 575 W CA -0.632 56.758 57.345 0.076 0.000 1.345 575 W CB 0.071 29.598 29.460 0.112 0.000 1.118 575 W HN 0.108 nan 8.180 nan 0.000 0.629 576 E N 1.067 121.503 120.200 0.392 0.000 2.529 576 E HA -0.042 4.277 4.350 -0.053 0.000 0.259 576 E C -1.160 175.664 176.600 0.373 0.000 0.966 576 E CA 0.468 57.089 56.400 0.369 0.000 0.937 576 E CB -0.086 29.799 29.700 0.308 0.000 0.923 576 E HN -0.007 nan 8.360 nan 0.000 0.468 577 F N 5.565 125.616 119.950 0.167 0.000 2.561 577 F HA 0.454 4.950 4.527 -0.052 0.000 0.313 577 F C -2.388 173.479 175.800 0.111 0.000 1.126 577 F CA -2.705 55.372 58.000 0.128 0.000 0.918 577 F CB 1.896 40.968 39.000 0.119 0.000 1.199 577 F HN 0.362 nan 8.300 nan 0.000 0.444 578 P HA 0.187 nan 4.420 nan 0.000 0.265 578 P C 0.529 177.706 177.300 -0.206 0.000 1.222 578 P CA 0.136 63.060 63.100 -0.294 0.000 0.767 578 P CB 0.703 32.194 31.700 -0.348 0.000 0.801 579 R N 3.801 124.311 120.500 0.018 0.000 2.153 579 R HA -0.266 4.042 4.340 -0.053 0.000 0.252 579 R C 1.092 177.459 176.300 0.111 0.000 1.158 579 R CA 2.227 58.401 56.100 0.123 0.000 0.975 579 R CB -0.282 30.098 30.300 0.133 0.000 0.871 579 R HN 0.498 nan 8.270 nan 0.000 0.450 580 N N -0.687 118.035 118.700 0.036 0.000 2.457 580 N HA -0.037 4.672 4.740 -0.053 0.000 0.180 580 N C 0.547 176.074 175.510 0.029 0.000 1.050 580 N CA 0.718 53.794 53.050 0.042 0.000 0.906 580 N CB 0.132 38.625 38.487 0.010 0.000 0.968 580 N HN 0.354 nan 8.380 nan 0.000 0.445 581 N N -0.078 118.602 118.700 -0.034 0.000 2.461 581 N HA 0.092 4.800 4.740 -0.053 0.000 0.188 581 N C -0.694 175.024 175.510 0.346 0.000 1.134 581 N CA 0.060 53.149 53.050 0.064 0.000 0.878 581 N CB 0.372 38.712 38.487 -0.245 0.000 0.972 581 N HN 0.121 nan 8.380 nan 0.000 0.456 582 L N 0.882 122.234 121.223 0.215 0.000 2.295 582 L HA 0.298 4.607 4.340 -0.053 0.000 0.285 582 L C -0.039 176.803 176.870 -0.046 0.000 1.035 582 L CA -0.471 54.388 54.840 0.032 0.000 0.806 582 L CB 1.714 43.618 42.059 -0.258 0.000 1.214 582 L HN 0.064 nan 8.230 nan 0.000 0.426 583 Q N 3.318 123.099 119.800 -0.031 0.000 2.394 583 Q HA 0.379 4.688 4.340 -0.053 0.000 0.259 583 Q C -1.195 174.751 176.000 -0.090 0.000 1.021 583 Q CA -0.685 55.150 55.803 0.052 0.000 0.805 583 Q CB 0.895 29.786 28.738 0.255 0.000 1.226 583 Q HN 0.398 nan 8.270 nan 0.000 0.476 584 F N 1.343 121.325 119.950 0.053 0.000 2.459 584 F HA 0.376 4.871 4.527 -0.053 0.000 0.346 584 F C 1.262 177.061 175.800 -0.002 0.000 1.128 584 F CA 0.785 58.794 58.000 0.014 0.000 1.268 584 F CB 0.961 39.969 39.000 0.013 0.000 1.161 584 F HN 0.625 nan 8.300 nan 0.000 0.583 585 G N 1.482 110.375 108.800 0.155 0.000 3.340 585 G HA2 0.367 4.295 3.960 -0.053 0.000 0.176 585 G HA3 0.367 4.295 3.960 -0.053 0.000 0.176 585 G C -1.087 173.852 174.900 0.066 0.000 1.103 585 G CA -0.958 44.182 45.100 0.068 0.000 0.779 585 G HN 0.562 nan 8.290 nan 0.000 0.673 586 K N 0.228 120.646 120.400 0.030 0.000 2.295 586 K HA 0.439 4.728 4.320 -0.053 0.000 0.270 586 K C -0.721 175.909 176.600 0.050 0.000 1.011 586 K CA -0.073 56.236 56.287 0.037 0.000 0.953 586 K CB 0.772 33.292 32.500 0.033 0.000 0.956 586 K HN 0.151 nan 8.250 nan 0.000 0.477 587 T N 3.575 118.155 114.554 0.043 0.000 2.799 587 T HA 0.103 4.421 4.350 -0.053 0.000 0.296 587 T C 1.186 175.924 174.700 0.063 0.000 0.947 587 T CA -0.395 61.728 62.100 0.038 0.000 1.141 587 T CB 0.274 69.146 68.868 0.008 0.000 0.891 587 T HN 0.513 nan 8.240 nan 0.000 0.533 588 L N 2.285 123.563 121.223 0.091 0.000 2.341 588 L HA 0.296 4.604 4.340 -0.053 0.000 0.214 588 L C 1.355 178.303 176.870 0.129 0.000 1.115 588 L CA 0.133 55.072 54.840 0.165 0.000 0.820 588 L CB -0.070 42.166 42.059 0.294 0.000 0.944 588 L HN 0.798 nan 8.230 nan 0.000 0.452 589 G N -0.379 108.426 108.800 0.009 0.000 2.503 589 G HA2 0.535 4.464 3.960 -0.053 0.000 0.305 589 G HA3 0.535 4.464 3.960 -0.053 0.000 0.305 589 G C -1.859 172.968 174.900 -0.122 0.000 1.575 589 G CA -0.029 45.038 45.100 -0.054 0.000 0.890 589 G HN 0.010 nan 8.290 nan 0.000 0.612 590 A N 0.781 123.542 122.820 -0.098 0.000 2.332 590 A HA 0.957 5.246 4.320 -0.053 0.000 0.300 590 A C 0.556 178.060 177.584 -0.133 0.000 1.153 590 A CA 0.181 52.148 52.037 -0.116 0.000 0.764 590 A CB 1.371 20.319 19.000 -0.087 0.000 1.174 590 A HN 1.825 nan 8.150 nan 0.000 0.467 591 G N -0.043 108.654 108.800 -0.171 0.000 2.753 591 G HA2 0.555 4.483 3.960 -0.053 0.000 0.285 591 G HA3 0.555 4.483 3.960 -0.053 0.000 0.285 591 G C 0.965 175.700 174.900 -0.274 0.000 1.344 591 G CA 0.143 45.116 45.100 -0.212 0.000 1.050 591 G HN 1.268 nan 8.290 nan 0.000 0.532 592 A N -1.216 121.328 122.820 -0.460 0.000 2.015 592 A HA 0.181 4.470 4.320 -0.053 0.000 0.219 592 A C 1.750 179.037 177.584 -0.496 0.000 1.163 592 A CA 1.338 53.033 52.037 -0.569 0.000 0.646 592 A CB -0.376 18.125 19.000 -0.833 0.000 0.806 592 A HN 0.431 nan 8.150 nan 0.000 0.448 593 F N -1.338 118.549 119.950 -0.104 0.000 2.656 593 F HA 0.455 4.950 4.527 -0.053 0.000 0.291 593 F C 1.368 177.042 175.800 -0.210 0.000 1.122 593 F CA 0.146 58.069 58.000 -0.128 0.000 1.427 593 F CB -0.094 38.855 39.000 -0.084 0.000 1.125 593 F HN 0.350 nan 8.300 nan 0.000 0.583 594 G N 0.060 108.798 108.800 -0.103 0.000 2.341 594 G HA2 0.450 4.379 3.960 -0.053 0.000 0.299 594 G HA3 0.450 4.379 3.960 -0.053 0.000 0.299 594 G C -1.716 173.075 174.900 -0.181 0.000 1.274 594 G CA -0.947 44.054 45.100 -0.165 0.000 0.853 594 G HN 0.088 nan 8.290 nan 0.000 0.493 595 K N -1.610 118.684 120.400 -0.176 0.000 2.480 595 K HA 0.821 5.109 4.320 -0.053 0.000 0.258 595 K C -1.556 174.944 176.600 -0.167 0.000 0.990 595 K CA -0.957 55.231 56.287 -0.165 0.000 0.857 595 K CB 2.501 34.930 32.500 -0.118 0.000 1.384 595 K HN 0.445 nan 8.250 nan 0.000 0.446 596 V N 1.698 121.506 119.914 -0.176 0.000 2.409 596 V HA 0.361 4.449 4.120 -0.053 0.000 0.291 596 V C -0.784 175.298 176.094 -0.021 0.000 1.020 596 V CA -0.796 61.424 62.300 -0.134 0.000 0.848 596 V CB 1.449 33.092 31.823 -0.300 0.000 0.990 596 V HN 0.576 nan 8.190 nan 0.000 0.430 597 V N 3.678 123.621 119.914 0.049 0.000 2.555 597 V HA 0.424 4.512 4.120 -0.053 0.000 0.302 597 V C 0.148 176.302 176.094 0.100 0.000 1.038 597 V CA -0.772 61.588 62.300 0.100 0.000 0.887 597 V CB 1.991 33.919 31.823 0.175 0.000 0.991 597 V HN 0.930 nan 8.190 nan 0.000 0.434 598 E N 2.516 122.750 120.200 0.056 0.000 2.338 598 E HA 0.582 4.900 4.350 -0.053 0.000 0.272 598 E C -0.445 176.095 176.600 -0.100 0.000 1.029 598 E CA -0.121 56.234 56.400 -0.075 0.000 0.872 598 E CB 1.279 30.870 29.700 -0.182 0.000 1.015 598 E HN 0.878 nan 8.360 nan 0.000 0.417 599 A N 3.257 125.953 122.820 -0.208 0.000 2.527 599 A HA 0.567 4.856 4.320 -0.053 0.000 0.293 599 A C -0.898 176.504 177.584 -0.303 0.000 1.117 599 A CA -0.719 51.152 52.037 -0.276 0.000 0.723 599 A CB 2.027 20.755 19.000 -0.453 0.000 1.313 599 A HN 0.557 nan 8.150 nan 0.000 0.411 600 T N 1.579 115.958 114.554 -0.292 0.000 2.758 600 T HA 0.621 4.939 4.350 -0.053 0.000 0.285 600 T C 0.019 174.455 174.700 -0.440 0.000 0.981 600 T CA 0.164 62.036 62.100 -0.381 0.000 0.965 600 T CB 1.196 69.841 68.868 -0.371 0.000 0.927 600 T HN 1.157 nan 8.240 nan 0.000 0.448 601 A N 3.410 125.960 122.820 -0.450 0.000 2.301 601 A HA 0.793 5.081 4.320 -0.053 0.000 0.312 601 A C -0.817 176.541 177.584 -0.376 0.000 1.182 601 A CA -0.606 51.260 52.037 -0.284 0.000 0.826 601 A CB 0.178 18.964 19.000 -0.356 0.000 1.134 601 A HN 0.763 nan 8.150 nan 0.000 0.501 602 F N 1.197 121.277 119.950 0.216 0.000 2.449 602 F HA 0.553 5.049 4.527 -0.052 0.000 0.342 602 F C 1.164 177.127 175.800 0.272 0.000 1.127 602 F CA 0.441 58.541 58.000 0.168 0.000 0.975 602 F CB 2.078 41.133 39.000 0.092 0.000 1.146 602 F HN 0.983 nan 8.300 nan 0.000 0.444 603 G N 2.696 111.700 108.800 0.339 0.000 2.149 603 G HA2 -0.253 3.675 3.960 -0.053 0.000 0.235 603 G HA3 -0.253 3.675 3.960 -0.053 0.000 0.235 603 G C -0.812 174.313 174.900 0.375 0.000 1.018 603 G CA -0.668 44.607 45.100 0.290 0.000 0.728 603 G HN 0.551 nan 8.290 nan 0.000 0.508 604 L N 0.832 122.215 121.223 0.267 0.000 2.268 604 L HA 0.621 4.929 4.340 -0.053 0.000 0.289 604 L C 1.501 178.408 176.870 0.061 0.000 1.064 604 L CA 0.971 55.877 54.840 0.111 0.000 0.824 604 L CB 0.419 42.309 42.059 -0.282 0.000 1.202 604 L HN 1.417 nan 8.230 nan 0.000 0.433 605 G N 2.224 111.078 108.800 0.091 0.000 2.212 605 G HA2 -0.148 3.780 3.960 -0.053 0.000 0.266 605 G HA3 -0.148 3.780 3.960 -0.053 0.000 0.266 605 G C 0.216 175.143 174.900 0.045 0.000 0.978 605 G CA 0.666 45.795 45.100 0.049 0.000 0.632 605 G HN 1.133 nan 8.290 nan 0.000 0.537 606 K N -1.859 118.580 120.400 0.065 0.000 2.592 606 K HA 0.919 5.207 4.320 -0.053 0.000 0.259 606 K C 0.510 177.158 176.600 0.079 0.000 0.937 606 K CA 1.234 57.555 56.287 0.056 0.000 0.874 606 K CB -0.255 32.267 32.500 0.036 0.000 1.339 606 K HN 1.596 nan 8.250 nan 0.000 0.425 607 E N 1.081 121.323 120.200 0.071 0.000 2.097 607 E HA -0.264 4.054 4.350 -0.053 0.000 0.196 607 E C 1.334 177.991 176.600 0.095 0.000 1.000 607 E CA 2.342 58.789 56.400 0.080 0.000 0.804 607 E CB -0.659 29.073 29.700 0.053 0.000 0.740 607 E HN 0.879 nan 8.360 nan 0.000 0.454 608 D N -0.599 119.847 120.400 0.078 0.000 2.348 608 D HA 0.303 4.911 4.640 -0.053 0.000 0.211 608 D C 1.016 177.374 176.300 0.096 0.000 0.998 608 D CA 0.550 54.601 54.000 0.084 0.000 0.873 608 D CB -0.314 40.519 40.800 0.056 0.000 0.925 608 D HN 0.483 nan 8.370 nan 0.000 0.524 609 A N 1.026 123.894 122.820 0.080 0.000 2.546 609 A HA 0.322 4.611 4.320 -0.053 0.000 0.243 609 A C 0.075 177.677 177.584 0.030 0.000 1.063 609 A CA -0.119 51.944 52.037 0.043 0.000 0.757 609 A CB 0.474 19.489 19.000 0.025 0.000 0.991 609 A HN 0.116 nan 8.150 nan 0.000 0.503 610 V N 3.890 123.787 119.914 -0.028 0.000 2.448 610 V HA 0.602 4.690 4.120 -0.053 0.000 0.295 610 V C -0.519 175.463 176.094 -0.187 0.000 1.025 610 V CA -0.471 61.732 62.300 -0.161 0.000 0.859 610 V CB 1.146 32.912 31.823 -0.095 0.000 0.988 610 V HN 0.814 nan 8.190 nan 0.000 0.431 611 L N 4.888 125.943 121.223 -0.280 0.000 2.562 611 L HA 0.543 4.852 4.340 -0.053 0.000 0.266 611 L C -0.460 176.261 176.870 -0.248 0.000 0.949 611 L CA -0.414 54.303 54.840 -0.204 0.000 0.879 611 L CB 1.963 43.927 42.059 -0.159 0.000 1.278 611 L HN 0.556 nan 8.230 nan 0.000 0.404 612 K N 3.778 124.060 120.400 -0.196 0.000 2.379 612 K HA 0.587 4.876 4.320 -0.053 0.000 0.284 612 K C -0.440 176.057 176.600 -0.171 0.000 1.044 612 K CA -0.114 56.023 56.287 -0.251 0.000 0.974 612 K CB 0.902 33.233 32.500 -0.281 0.000 0.962 612 K HN 0.504 nan 8.250 nan 0.000 0.474 613 V N -0.846 118.935 119.914 -0.222 0.000 3.126 613 V HA 0.873 4.961 4.120 -0.053 0.000 0.314 613 V C -0.834 175.228 176.094 -0.053 0.000 1.138 613 V CA -1.290 60.952 62.300 -0.097 0.000 1.034 613 V CB 1.883 33.614 31.823 -0.152 0.000 1.075 613 V HN 0.699 nan 8.190 nan 0.000 0.442 614 A N 1.141 124.001 122.820 0.067 0.000 2.318 614 A HA 0.840 5.129 4.320 -0.053 0.000 0.324 614 A C -0.657 176.963 177.584 0.059 0.000 1.170 614 A CA -0.587 51.521 52.037 0.117 0.000 0.810 614 A CB 1.458 20.605 19.000 0.244 0.000 1.198 614 A HN 1.923 nan 8.150 nan 0.000 0.484 615 V N 3.593 123.542 119.914 0.058 0.000 2.487 615 V HA 0.489 4.577 4.120 -0.053 0.000 0.298 615 V C -0.513 175.617 176.094 0.060 0.000 1.028 615 V CA -0.688 61.648 62.300 0.060 0.000 0.860 615 V CB 1.503 33.375 31.823 0.080 0.000 0.991 615 V HN 0.896 nan 8.190 nan 0.000 0.427 616 K N 8.087 128.501 120.400 0.023 0.000 2.130 616 K HA 0.754 5.042 4.320 -0.053 0.000 0.268 616 K C -0.488 176.084 176.600 -0.047 0.000 0.983 616 K CA -0.455 55.810 56.287 -0.037 0.000 0.893 616 K CB 1.640 34.109 32.500 -0.052 0.000 1.066 616 K HN 0.866 nan 8.250 nan 0.000 0.450 617 M N 0.991 120.531 119.600 -0.100 0.000 2.520 617 M HA 0.405 4.853 4.480 -0.053 0.000 0.280 617 M C -1.637 174.560 176.300 -0.171 0.000 1.232 617 M CA -0.999 54.237 55.300 -0.106 0.000 0.892 617 M CB 1.190 33.753 32.600 -0.061 0.000 1.728 617 M HN 0.349 nan 8.290 nan 0.000 0.475 618 L N 1.558 122.683 121.223 -0.163 0.000 2.469 618 L HA 0.540 4.848 4.340 -0.053 0.000 0.253 618 L C 0.436 177.239 176.870 -0.112 0.000 1.143 618 L CA -0.801 53.939 54.840 -0.166 0.000 0.804 618 L CB 0.897 42.871 42.059 -0.143 0.000 1.214 618 L HN 0.729 nan 8.230 nan 0.000 0.476 619 K N -0.040 120.309 120.400 -0.085 0.000 2.219 619 K HA 0.201 4.489 4.320 -0.053 0.000 0.258 619 K C 1.144 177.711 176.600 -0.054 0.000 1.008 619 K CA 0.427 56.674 56.287 -0.067 0.000 0.928 619 K CB 0.704 33.175 32.500 -0.048 0.000 0.983 619 K HN 0.781 nan 8.250 nan 0.000 0.484 620 S N 1.335 117.004 115.700 -0.053 0.000 2.387 620 S HA -0.177 4.261 4.470 -0.053 0.000 0.230 620 S C 1.689 176.271 174.600 -0.031 0.000 1.035 620 S CA 2.311 60.485 58.200 -0.043 0.000 1.014 620 S CB -0.917 62.257 63.200 -0.044 0.000 0.836 620 S HN 0.831 nan 8.310 nan 0.000 0.466 621 T N 0.986 115.525 114.554 -0.025 0.000 3.341 621 T HA 0.705 5.024 4.350 -0.053 0.000 0.234 621 T C 0.356 175.054 174.700 -0.004 0.000 0.890 621 T CA 0.194 62.286 62.100 -0.013 0.000 0.952 621 T CB -0.951 67.911 68.868 -0.010 0.000 1.146 621 T HN 0.691 nan 8.240 nan 0.000 0.591 622 A N 0.501 123.313 122.820 -0.012 0.000 2.450 622 A HA 0.542 4.830 4.320 -0.053 0.000 0.255 622 A C 0.934 178.512 177.584 -0.009 0.000 1.096 622 A CA 0.283 52.314 52.037 -0.010 0.000 0.778 622 A CB -0.731 18.252 19.000 -0.028 0.000 1.031 622 A HN 1.020 nan 8.150 nan 0.000 0.494 623 H N 1.303 120.369 119.070 -0.007 0.000 3.383 623 H HA 0.494 5.018 4.556 -0.053 0.000 0.283 623 H C 1.547 176.862 175.328 -0.022 0.000 1.218 623 H CA 0.982 57.023 56.048 -0.012 0.000 1.223 623 H CB -0.996 28.758 29.762 -0.013 0.000 1.352 623 H HN 2.458 nan 8.280 nan 0.000 0.654 624 A N -1.934 120.873 122.820 -0.021 0.000 4.159 624 A HA 0.108 4.396 4.320 -0.053 0.000 0.263 624 A C 1.199 178.767 177.584 -0.026 0.000 0.889 624 A CA 2.250 54.275 52.037 -0.021 0.000 1.227 624 A CB -2.173 16.817 19.000 -0.017 0.000 1.051 624 A HN 2.474 nan 8.150 nan 0.000 0.820 625 D N -2.946 117.433 120.400 -0.034 0.000 2.516 625 D HA 0.583 5.191 4.640 -0.053 0.000 0.168 625 D C 0.021 176.286 176.300 -0.058 0.000 0.803 625 D CA 1.050 55.026 54.000 -0.040 0.000 1.087 625 D CB -0.987 39.792 40.800 -0.035 0.000 4.924 625 D HN 1.632 nan 8.370 nan 0.000 0.512 626 E N -0.678 119.482 120.200 -0.067 0.000 3.696 626 E HA -0.312 4.007 4.350 -0.053 0.000 0.237 626 E C 1.779 178.371 176.600 -0.012 0.000 1.177 626 E CA 1.341 57.721 56.400 -0.034 0.000 2.065 626 E CB -1.169 28.504 29.700 -0.045 0.000 1.764 626 E HN 0.619 nan 8.360 nan 0.000 0.383 627 K N 0.707 121.091 120.400 -0.027 0.000 2.277 627 K HA -0.296 3.992 4.320 -0.053 0.000 0.206 627 K C 1.955 178.534 176.600 -0.036 0.000 1.044 627 K CA 2.119 58.385 56.287 -0.034 0.000 0.932 627 K CB -0.232 32.247 32.500 -0.034 0.000 0.726 627 K HN 0.295 nan 8.250 nan 0.000 0.473 628 E N -0.823 119.357 120.200 -0.034 0.000 2.166 628 E HA 0.007 4.325 4.350 -0.053 0.000 0.192 628 E C 1.856 178.433 176.600 -0.038 0.000 0.967 628 E CA 0.459 56.838 56.400 -0.036 0.000 0.840 628 E CB 0.120 29.800 29.700 -0.034 0.000 0.795 628 E HN 0.307 nan 8.360 nan 0.000 0.470 629 A N 1.218 124.011 122.820 -0.045 0.000 1.940 629 A HA -0.185 4.103 4.320 -0.053 0.000 0.219 629 A C 2.092 179.662 177.584 -0.023 0.000 1.176 629 A CA 1.108 53.101 52.037 -0.073 0.000 0.631 629 A CB -0.570 18.352 19.000 -0.129 0.000 0.814 629 A HN 0.344 nan 8.150 nan 0.000 0.446 630 L N -1.174 120.079 121.223 0.049 0.000 2.083 630 L HA -0.113 4.195 4.340 -0.053 0.000 0.209 630 L C 2.363 179.226 176.870 -0.011 0.000 1.083 630 L CA 1.814 56.685 54.840 0.051 0.000 0.752 630 L CB -0.411 41.649 42.059 0.001 0.000 0.899 630 L HN 0.301 nan 8.230 nan 0.000 0.433 631 M N -1.433 118.147 119.600 -0.034 0.000 2.175 631 M HA -0.145 4.304 4.480 -0.053 0.000 0.264 631 M C 2.344 178.640 176.300 -0.008 0.000 1.063 631 M CA 1.294 56.565 55.300 -0.047 0.000 1.119 631 M CB -0.924 31.639 32.600 -0.061 0.000 1.377 631 M HN 0.288 nan 8.290 nan 0.000 0.415 632 S N -0.097 115.595 115.700 -0.013 0.000 2.349 632 S HA -0.147 4.291 4.470 -0.053 0.000 0.216 632 S C 0.958 175.576 174.600 0.031 0.000 1.033 632 S CA 1.423 59.623 58.200 0.000 0.000 1.021 632 S CB -0.053 63.124 63.200 -0.039 0.000 0.968 632 S HN 0.617 nan 8.310 nan 0.000 0.426 633 E N -0.801 119.400 120.200 0.001 0.000 3.582 633 E HA -0.336 3.982 4.350 -0.053 0.000 0.231 633 E C 0.642 177.302 176.600 0.100 0.000 1.450 633 E CA 0.518 56.924 56.400 0.010 0.000 2.201 633 E CB -1.224 28.420 29.700 -0.093 0.000 2.094 633 E HN 0.108 nan 8.360 nan 0.000 0.494 634 L N 0.273 121.535 121.223 0.065 0.000 3.449 634 L HA -0.426 3.882 4.340 -0.053 0.000 0.099 634 L C 2.115 179.032 176.870 0.078 0.000 4.309 634 L CA 3.785 58.640 54.840 0.025 0.000 0.732 634 L CB -1.718 40.353 42.059 0.020 0.000 3.457 634 L HN 0.745 nan 8.230 nan 0.000 0.612 635 K N -0.947 119.526 120.400 0.121 0.000 1.978 635 K HA -0.098 4.190 4.320 -0.053 0.000 0.214 635 K C 1.936 178.639 176.600 0.173 0.000 1.049 635 K CA 1.901 58.284 56.287 0.160 0.000 0.939 635 K CB -0.355 32.223 32.500 0.130 0.000 0.721 635 K HN 0.507 nan 8.250 nan 0.000 0.441 636 I N 0.731 121.400 120.570 0.165 0.000 2.874 636 I HA -0.293 3.845 4.170 -0.053 0.000 0.271 636 I C 2.142 178.390 176.117 0.218 0.000 1.263 636 I CA 1.080 62.499 61.300 0.198 0.000 1.443 636 I CB 0.003 38.159 38.000 0.259 0.000 1.100 636 I HN 0.361 nan 8.210 nan 0.000 0.480 637 M N -2.494 117.221 119.600 0.191 0.000 2.060 637 M HA -0.000 4.448 4.480 -0.053 0.000 0.273 637 M C 1.897 178.229 176.300 0.054 0.000 1.139 637 M CA 0.283 55.660 55.300 0.128 0.000 1.091 637 M CB 0.268 32.983 32.600 0.192 0.000 1.860 637 M HN -0.066 nan 8.290 nan 0.000 0.638 638 S N 0.508 116.237 115.700 0.049 0.000 2.389 638 S HA -0.309 4.129 4.470 -0.053 0.000 0.229 638 S C 1.716 176.477 174.600 0.269 0.000 1.048 638 S CA 2.574 60.910 58.200 0.227 0.000 1.117 638 S CB -0.516 62.896 63.200 0.353 0.000 1.020 638 S HN 0.769 nan 8.310 nan 0.000 0.430 639 H N -0.203 118.958 119.070 0.152 0.000 2.421 639 H HA 0.050 4.574 4.556 -0.054 0.000 0.298 639 H C 1.760 177.155 175.328 0.112 0.000 1.087 639 H CA 1.451 57.577 56.048 0.129 0.000 1.330 639 H CB -0.237 29.587 29.762 0.104 0.000 1.388 639 H HN 0.244 nan 8.280 nan 0.000 0.526 640 L N -0.404 120.894 121.223 0.127 0.000 2.109 640 L HA 0.154 4.462 4.340 -0.053 0.000 0.207 640 L C 1.463 178.444 176.870 0.185 0.000 1.086 640 L CA 1.568 56.460 54.840 0.087 0.000 0.760 640 L CB -0.972 41.147 42.059 0.099 0.000 0.910 640 L HN 0.648 nan 8.230 nan 0.000 0.437 641 G N -0.822 108.096 108.800 0.197 0.000 2.757 641 G HA2 -0.166 3.762 3.960 -0.053 0.000 0.638 641 G HA3 -0.166 3.762 3.960 -0.053 0.000 0.638 641 G C -0.443 174.576 174.900 0.198 0.000 1.344 641 G CA -0.125 45.109 45.100 0.223 0.000 0.855 641 G HN 0.549 nan 8.290 nan 0.000 0.537 642 Q N -0.557 119.308 119.800 0.108 0.000 2.259 642 Q HA 0.770 5.078 4.340 -0.053 0.000 0.246 642 Q C -0.269 175.583 176.000 -0.248 0.000 0.920 642 Q CA -0.171 55.616 55.803 -0.026 0.000 0.895 642 Q CB 1.474 30.213 28.738 0.002 0.000 1.220 642 Q HN 1.315 nan 8.270 nan 0.000 0.439 643 H N -0.367 118.430 119.070 -0.455 0.000 3.038 643 H HA 0.202 4.728 4.556 -0.051 0.000 0.362 643 H C -0.179 174.960 175.328 -0.316 0.000 1.167 643 H CA -0.493 55.198 56.048 -0.594 0.000 1.197 643 H CB 1.869 30.913 29.762 -1.198 0.000 1.840 643 H HN 0.949 nan 8.280 nan 0.000 0.540 644 E N 1.999 121.770 120.200 -0.716 0.000 2.097 644 E HA -0.209 4.109 4.350 -0.053 0.000 0.196 644 E C 0.075 176.591 176.600 -0.141 0.000 1.000 644 E CA 1.817 57.985 56.400 -0.387 0.000 0.804 644 E CB 0.102 29.537 29.700 -0.440 0.000 0.740 644 E HN 0.667 nan 8.360 nan 0.000 0.454 645 N N 0.005 118.754 118.700 0.082 0.000 2.273 645 N HA 0.194 4.902 4.740 -0.053 0.000 0.231 645 N C -0.468 175.100 175.510 0.096 0.000 1.134 645 N CA -0.193 52.938 53.050 0.135 0.000 0.856 645 N CB 0.582 39.178 38.487 0.181 0.000 1.068 645 N HN 0.193 nan 8.380 nan 0.000 0.510 646 I N -3.812 116.791 120.570 0.054 0.000 2.785 646 I HA 0.536 4.675 4.170 -0.053 0.000 0.302 646 I C -0.445 175.671 176.117 -0.002 0.000 1.069 646 I CA -1.331 59.973 61.300 0.006 0.000 1.045 646 I CB 1.504 39.484 38.000 -0.034 0.000 1.236 646 I HN -0.358 nan 8.210 nan 0.000 0.429 647 V N 4.725 124.654 119.914 0.025 0.000 2.446 647 V HA 0.143 4.231 4.120 -0.053 0.000 0.276 647 V C 0.273 176.384 176.094 0.028 0.000 1.030 647 V CA -0.104 62.217 62.300 0.035 0.000 1.033 647 V CB -0.312 31.564 31.823 0.089 0.000 0.993 647 V HN 0.680 nan 8.190 nan 0.000 0.477 648 N N 3.393 122.093 118.700 0.001 0.000 2.509 648 N HA 0.362 5.071 4.740 -0.053 0.000 0.287 648 N C -0.417 175.072 175.510 -0.035 0.000 1.121 648 N CA -0.633 52.408 53.050 -0.015 0.000 0.977 648 N CB 2.064 40.541 38.487 -0.017 0.000 1.167 648 N HN 0.530 nan 8.380 nan 0.000 0.476 649 L N 1.951 123.112 121.223 -0.104 0.000 2.367 649 L HA 0.182 4.490 4.340 -0.053 0.000 0.275 649 L C 0.537 177.264 176.870 -0.240 0.000 1.129 649 L CA 0.470 55.155 54.840 -0.259 0.000 0.839 649 L CB 0.284 42.024 42.059 -0.532 0.000 1.133 649 L HN 0.566 nan 8.230 nan 0.000 0.453 650 L N 4.333 125.463 121.223 -0.155 0.000 2.642 650 L HA 0.560 4.868 4.340 -0.053 0.000 0.233 650 L C 0.838 177.805 176.870 0.162 0.000 1.077 650 L CA 0.360 55.218 54.840 0.030 0.000 0.879 650 L CB 0.291 42.329 42.059 -0.035 0.000 1.151 650 L HN 0.866 nan 8.230 nan 0.000 0.495 651 G N -0.300 108.522 108.800 0.038 0.000 2.315 651 G HA2 0.575 4.503 3.960 -0.053 0.000 0.294 651 G HA3 0.575 4.503 3.960 -0.053 0.000 0.294 651 G C -2.202 172.779 174.900 0.135 0.000 1.300 651 G CA 0.063 45.313 45.100 0.250 0.000 0.843 651 G HN 0.080 nan 8.290 nan 0.000 0.527 652 A N -1.678 121.308 122.820 0.276 0.000 2.587 652 A HA 0.723 5.011 4.320 -0.053 0.000 0.293 652 A C -0.901 176.813 177.584 0.217 0.000 1.087 652 A CA -0.229 51.925 52.037 0.196 0.000 0.692 652 A CB 1.219 20.325 19.000 0.176 0.000 1.291 652 A HN 1.793 nan 8.150 nan 0.000 0.407 653 C N 1.199 120.570 119.300 0.118 0.000 2.301 653 C HA 0.660 5.088 4.460 -0.053 0.000 0.323 653 C C 1.132 176.089 174.990 -0.055 0.000 1.265 653 C CA -0.179 58.889 59.018 0.083 0.000 1.503 653 C CB 0.167 27.988 27.740 0.134 0.000 2.195 653 C HN 0.853 nan 8.230 nan 0.000 0.477 654 T N -0.185 114.243 114.554 -0.209 0.000 2.975 654 T HA 0.132 4.451 4.350 -0.053 0.000 0.257 654 T C 0.124 174.608 174.700 -0.360 0.000 1.003 654 T CA 0.499 62.378 62.100 -0.369 0.000 0.932 654 T CB 0.004 68.537 68.868 -0.558 0.000 1.087 654 T HN 0.763 nan 8.240 nan 0.000 0.512 655 H N -0.872 118.226 119.070 0.047 0.000 2.679 655 H HA 0.575 5.099 4.556 -0.053 0.000 0.367 655 H C 1.092 176.443 175.328 0.037 0.000 1.162 655 H CA -0.334 55.738 56.048 0.040 0.000 1.181 655 H CB 1.548 31.340 29.762 0.049 0.000 1.693 655 H HN 0.097 nan 8.280 nan 0.000 0.538 656 G N 0.347 109.239 108.800 0.152 0.000 2.141 656 G HA2 0.082 4.010 3.960 -0.053 0.000 0.242 656 G HA3 0.082 4.010 3.960 -0.053 0.000 0.242 656 G C 0.417 175.353 174.900 0.061 0.000 0.982 656 G CA 0.174 45.328 45.100 0.091 0.000 0.662 656 G HN 1.346 nan 8.290 nan 0.000 0.527 657 G N -1.100 107.729 108.800 0.049 0.000 2.352 657 G HA2 0.602 4.530 3.960 -0.053 0.000 0.283 657 G HA3 0.602 4.530 3.960 -0.053 0.000 0.283 657 G C -2.740 172.165 174.900 0.008 0.000 1.308 657 G CA 0.166 45.280 45.100 0.024 0.000 0.892 657 G HN 0.741 nan 8.290 nan 0.000 0.504 658 P HA 0.367 nan 4.420 nan 0.000 0.267 658 P C 0.335 177.620 177.300 -0.024 0.000 1.200 658 P CA -0.148 62.938 63.100 -0.024 0.000 0.772 658 P CB 0.758 32.436 31.700 -0.036 0.000 0.855 659 V N 3.500 123.385 119.914 -0.048 0.000 2.540 659 V HA -0.020 4.069 4.120 -0.053 0.000 0.297 659 V C 0.764 176.837 176.094 -0.036 0.000 1.024 659 V CA 0.522 62.784 62.300 -0.065 0.000 1.105 659 V CB -0.510 31.254 31.823 -0.099 0.000 0.938 659 V HN 0.298 nan 8.190 nan 0.000 0.482 660 L N 5.691 126.911 121.223 -0.005 0.000 2.346 660 L HA 0.647 4.955 4.340 -0.053 0.000 0.276 660 L C -0.633 176.249 176.870 0.020 0.000 1.006 660 L CA -0.809 54.052 54.840 0.035 0.000 0.817 660 L CB 2.082 44.212 42.059 0.118 0.000 1.272 660 L HN 0.297 nan 8.230 nan 0.000 0.421 661 V N 4.183 124.102 119.914 0.009 0.000 2.378 661 V HA 0.409 4.497 4.120 -0.053 0.000 0.288 661 V C 0.038 176.132 176.094 0.001 0.000 1.016 661 V CA -0.313 61.983 62.300 -0.006 0.000 0.840 661 V CB 1.714 33.524 31.823 -0.021 0.000 0.994 661 V HN 0.500 nan 8.190 nan 0.000 0.431 662 I N 5.525 126.086 120.570 -0.015 0.000 2.325 662 I HA 0.479 4.618 4.170 -0.053 0.000 0.291 662 I C 0.775 176.863 176.117 -0.050 0.000 1.019 662 I CA 0.182 61.459 61.300 -0.038 0.000 1.302 662 I CB 1.471 39.418 38.000 -0.089 0.000 1.401 662 I HN 0.763 nan 8.210 nan 0.000 0.485 663 T N 1.213 115.761 114.554 -0.011 0.000 2.883 663 T HA 0.452 4.770 4.350 -0.053 0.000 0.284 663 T C -0.173 174.540 174.700 0.022 0.000 1.041 663 T CA -1.001 61.103 62.100 0.006 0.000 1.007 663 T CB 1.171 70.075 68.868 0.061 0.000 1.220 663 T HN 0.464 nan 8.240 nan 0.000 0.552 664 E N 0.447 120.662 120.200 0.026 0.000 2.384 664 E HA 0.159 4.478 4.350 -0.053 0.000 0.266 664 E C -1.197 175.449 176.600 0.077 0.000 1.012 664 E CA -0.230 56.187 56.400 0.028 0.000 0.901 664 E CB 0.315 30.013 29.700 -0.005 0.000 0.967 664 E HN 0.540 nan 8.360 nan 0.000 0.435 665 Y N 2.941 123.211 120.300 -0.050 0.000 2.319 665 Y HA 0.224 4.743 4.550 -0.052 0.000 0.328 665 Y C -0.819 175.037 175.900 -0.073 0.000 1.133 665 Y CA -1.158 56.913 58.100 -0.048 0.000 1.265 665 Y CB 0.721 39.140 38.460 -0.069 0.000 1.218 665 Y HN 0.427 nan 8.280 nan 0.000 0.508 666 C N 6.785 125.600 119.300 -0.808 0.000 2.386 666 C HA 0.202 4.631 4.460 -0.053 0.000 0.318 666 C C 1.337 175.773 174.990 -0.925 0.000 1.128 666 C CA -1.167 57.432 59.018 -0.699 0.000 1.438 666 C CB -1.072 26.445 27.740 -0.372 0.000 1.987 666 C HN 1.105 nan 8.230 nan 0.000 0.426 667 C N -0.140 118.565 119.300 -0.991 0.000 2.456 667 C HA -0.000 4.428 4.460 -0.053 0.000 0.279 667 C C 1.489 176.150 174.990 -0.548 0.000 1.427 667 C CA 0.464 58.946 59.018 -0.893 0.000 1.778 667 C CB -1.651 25.674 27.740 -0.692 0.000 1.842 667 C HN 0.828 nan 8.230 nan 0.000 0.531 668 Y N 2.137 122.283 120.300 -0.257 0.000 2.457 668 Y HA 0.435 4.953 4.550 -0.053 0.000 0.263 668 Y C 1.875 177.727 175.900 -0.081 0.000 1.164 668 Y CA 0.417 58.449 58.100 -0.113 0.000 1.274 668 Y CB -0.689 37.675 38.460 -0.159 0.000 1.097 668 Y HN 0.581 nan 8.280 nan 0.000 0.523 669 G N 1.008 109.768 108.800 -0.068 0.000 2.598 669 G HA2 -0.259 3.669 3.960 -0.053 0.000 0.244 669 G HA3 -0.259 3.669 3.960 -0.053 0.000 0.244 669 G C -0.587 174.221 174.900 -0.155 0.000 1.302 669 G CA -0.318 44.721 45.100 -0.101 0.000 0.903 669 G HN 0.310 nan 8.290 nan 0.000 0.575 670 D N 0.244 120.560 120.400 -0.141 0.000 2.362 670 D HA 0.277 4.885 4.640 -0.053 0.000 0.242 670 D C 1.678 177.932 176.300 -0.077 0.000 1.132 670 D CA -0.170 53.744 54.000 -0.144 0.000 0.907 670 D CB 1.487 42.238 40.800 -0.082 0.000 1.195 670 D HN 0.616 nan 8.370 nan 0.000 0.429 671 L N 1.793 122.934 121.223 -0.136 0.000 2.046 671 L HA -0.158 4.151 4.340 -0.053 0.000 0.208 671 L C 2.095 178.942 176.870 -0.038 0.000 1.077 671 L CA 1.340 56.063 54.840 -0.194 0.000 0.747 671 L CB -1.008 40.885 42.059 -0.277 0.000 0.896 671 L HN 0.571 nan 8.230 nan 0.000 0.432 672 L N 0.044 121.275 121.223 0.013 0.000 1.989 672 L HA -0.240 4.068 4.340 -0.053 0.000 0.211 672 L C 2.345 179.260 176.870 0.075 0.000 1.071 672 L CA 1.907 56.787 54.840 0.067 0.000 0.749 672 L CB -1.079 41.041 42.059 0.103 0.000 0.890 672 L HN 0.381 nan 8.230 nan 0.000 0.431 673 N N -0.905 117.844 118.700 0.083 0.000 2.120 673 N HA -0.246 4.462 4.740 -0.053 0.000 0.188 673 N C 1.909 177.466 175.510 0.077 0.000 1.024 673 N CA 1.727 54.825 53.050 0.081 0.000 0.852 673 N CB -0.500 38.041 38.487 0.091 0.000 1.003 673 N HN 0.449 nan 8.380 nan 0.000 0.424 674 F N 1.956 121.878 119.950 -0.046 0.000 2.091 674 F HA -0.152 4.344 4.527 -0.053 0.000 0.299 674 F C 2.191 177.940 175.800 -0.085 0.000 1.103 674 F CA 1.248 59.209 58.000 -0.065 0.000 1.228 674 F CB -0.390 38.540 39.000 -0.117 0.000 0.984 674 F HN -0.060 nan 8.300 nan 0.000 0.477 675 L N -0.013 121.236 121.223 0.043 0.000 2.017 675 L HA -0.217 4.091 4.340 -0.053 0.000 0.208 675 L C 2.691 179.486 176.870 -0.125 0.000 1.073 675 L CA 1.628 56.429 54.840 -0.064 0.000 0.745 675 L CB -0.674 41.390 42.059 0.008 0.000 0.894 675 L HN 0.053 nan 8.230 nan 0.000 0.432 676 R N -0.274 120.193 120.500 -0.055 0.000 2.120 676 R HA -0.164 4.144 4.340 -0.053 0.000 0.234 676 R C 2.704 178.955 176.300 -0.081 0.000 1.123 676 R CA 1.573 57.649 56.100 -0.039 0.000 0.975 676 R CB -0.453 29.855 30.300 0.014 0.000 0.866 676 R HN 0.366 nan 8.270 nan 0.000 0.446 677 R N 1.655 122.081 120.500 -0.124 0.000 2.115 677 R HA -0.040 4.268 4.340 -0.053 0.000 0.226 677 R C 1.868 178.039 176.300 -0.216 0.000 1.100 677 R CA 1.335 57.349 56.100 -0.144 0.000 0.980 677 R CB -0.638 29.584 30.300 -0.130 0.000 0.875 677 R HN 0.217 nan 8.270 nan 0.000 0.445 678 K N -0.288 119.907 120.400 -0.342 0.000 2.228 678 K HA 0.164 4.452 4.320 -0.053 0.000 0.202 678 K C 2.423 178.890 176.600 -0.222 0.000 1.051 678 K CA 0.849 56.932 56.287 -0.340 0.000 0.960 678 K CB 0.110 32.302 32.500 -0.512 0.000 0.743 678 K HN 0.424 nan 8.250 nan 0.000 0.458 679 A N 1.449 124.162 122.820 -0.179 0.000 1.898 679 A HA -0.060 4.229 4.320 -0.053 0.000 0.214 679 A C 0.564 178.104 177.584 -0.074 0.000 1.183 679 A CA 0.464 52.428 52.037 -0.122 0.000 0.622 679 A CB -0.154 18.797 19.000 -0.083 0.000 0.824 679 A HN 0.238 nan 8.150 nan 0.000 0.444 680 E N 0.175 120.336 120.200 -0.065 0.000 2.568 680 E HA 0.289 4.607 4.350 -0.053 0.000 0.262 680 E C 0.309 176.885 176.600 -0.040 0.000 0.961 680 E CA -0.009 56.368 56.400 -0.039 0.000 0.945 680 E CB 0.436 30.115 29.700 -0.035 0.000 0.924 680 E HN 0.539 nan 8.360 nan 0.000 0.467 742 L N 0.029 121.242 121.223 -0.017 0.000 2.554 742 L HA 0.158 4.466 4.340 -0.053 0.000 0.225 742 L C 1.435 178.298 176.870 -0.012 0.000 1.104 742 L CA 0.098 54.927 54.840 -0.019 0.000 0.866 742 L CB 0.278 42.327 42.059 -0.016 0.000 1.047 742 L HN 0.564 nan 8.230 nan 0.000 0.468 743 D N 0.844 121.240 120.400 -0.007 0.000 2.219 743 D HA -0.129 4.479 4.640 -0.053 0.000 0.205 743 D C 1.929 178.229 176.300 -0.000 0.000 0.970 743 D CA 1.125 55.124 54.000 -0.002 0.000 0.851 743 D CB 0.276 41.077 40.800 0.001 0.000 0.943 743 D HN 0.327 nan 8.370 nan 0.000 0.488 744 K N -0.325 120.071 120.400 -0.006 0.000 2.078 744 K HA 0.053 4.341 4.320 -0.053 0.000 0.203 744 K C 1.097 177.689 176.600 -0.013 0.000 1.043 744 K CA 0.519 56.802 56.287 -0.006 0.000 0.960 744 K CB 0.599 33.092 32.500 -0.012 0.000 0.761 744 K HN -0.065 nan 8.250 nan 0.000 0.448 745 E N -0.109 120.073 120.200 -0.030 0.000 2.340 745 E HA 0.080 4.398 4.350 -0.053 0.000 0.273 745 E C -1.207 175.366 176.600 -0.044 0.000 0.891 745 E CA 0.012 56.385 56.400 -0.045 0.000 0.757 745 E CB 2.080 31.725 29.700 -0.091 0.000 1.231 745 E HN -0.051 nan 8.360 nan 0.000 0.439 746 D N 1.220 121.597 120.400 -0.039 0.000 2.410 746 D HA 0.198 4.806 4.640 -0.053 0.000 0.275 746 D C 0.333 176.615 176.300 -0.031 0.000 1.152 746 D CA 0.222 54.206 54.000 -0.027 0.000 0.825 746 D CB 0.567 41.362 40.800 -0.008 0.000 1.312 746 D HN 0.472 nan 8.370 nan 0.000 0.532 747 G N 0.096 108.871 108.800 -0.042 0.000 2.588 747 G HA2 0.277 4.205 3.960 -0.053 0.000 0.281 747 G HA3 0.277 4.205 3.960 -0.053 0.000 0.281 747 G C -0.008 174.862 174.900 -0.049 0.000 1.236 747 G CA -0.590 44.491 45.100 -0.032 0.000 0.969 747 G HN 0.131 nan 8.290 nan 0.000 0.504 748 R N 0.045 120.521 120.500 -0.040 0.000 2.474 748 R HA -0.070 4.238 4.340 -0.053 0.000 0.275 748 R C -2.069 174.185 176.300 -0.077 0.000 0.945 748 R CA -0.312 55.757 56.100 -0.051 0.000 1.115 748 R CB -0.036 30.236 30.300 -0.047 0.000 0.874 748 R HN 0.182 nan 8.270 nan 0.000 0.421 749 P HA 0.034 nan 4.420 nan 0.000 0.271 749 P C -0.280 176.954 177.300 -0.111 0.000 1.216 749 P CA -0.090 62.951 63.100 -0.097 0.000 0.771 749 P CB 0.465 32.117 31.700 -0.080 0.000 0.864 750 L N 3.004 124.142 121.223 -0.142 0.000 2.525 750 L HA 0.043 4.352 4.340 -0.053 0.000 0.278 750 L C 1.358 178.138 176.870 -0.150 0.000 1.218 750 L CA 0.698 55.452 54.840 -0.144 0.000 0.878 750 L CB -0.016 41.935 42.059 -0.180 0.000 1.127 750 L HN 0.566 nan 8.230 nan 0.000 0.492 751 E N 2.521 122.639 120.200 -0.136 0.000 2.393 751 E HA 0.192 4.510 4.350 -0.053 0.000 0.265 751 E C 0.418 176.938 176.600 -0.134 0.000 0.941 751 E CA -0.913 55.414 56.400 -0.121 0.000 0.801 751 E CB 1.216 30.861 29.700 -0.092 0.000 1.313 751 E HN 0.324 nan 8.360 nan 0.000 0.435 752 L N 1.409 122.581 121.223 -0.084 0.000 2.043 752 L HA -0.149 4.159 4.340 -0.053 0.000 0.212 752 L C 2.386 179.178 176.870 -0.130 0.000 1.075 752 L CA 1.940 56.752 54.840 -0.047 0.000 0.752 752 L CB -0.516 41.556 42.059 0.022 0.000 0.891 752 L HN 0.651 nan 8.230 nan 0.000 0.432 753 R N -0.442 119.948 120.500 -0.184 0.000 2.096 753 R HA -0.155 4.153 4.340 -0.053 0.000 0.235 753 R C 1.911 177.906 176.300 -0.509 0.000 1.127 753 R CA 1.473 57.367 56.100 -0.345 0.000 0.968 753 R CB -0.554 29.581 30.300 -0.275 0.000 0.861 753 R HN 0.541 nan 8.270 nan 0.000 0.440 754 D N 0.800 120.990 120.400 -0.350 0.000 2.117 754 D HA -0.158 4.451 4.640 -0.053 0.000 0.197 754 D C 2.007 177.871 176.300 -0.726 0.000 0.987 754 D CA 1.106 54.814 54.000 -0.487 0.000 0.829 754 D CB -0.162 40.421 40.800 -0.362 0.000 0.961 754 D HN 0.233 nan 8.370 nan 0.000 0.460 755 L N 0.399 121.366 121.223 -0.426 0.000 2.093 755 L HA -0.097 4.211 4.340 -0.053 0.000 0.208 755 L C 2.611 179.347 176.870 -0.223 0.000 1.085 755 L CA 0.528 55.145 54.840 -0.372 0.000 0.755 755 L CB -0.375 41.262 42.059 -0.703 0.000 0.904 755 L HN 0.015 nan 8.230 nan 0.000 0.435 756 L N -1.138 119.999 121.223 -0.143 0.000 2.056 756 L HA -0.206 4.103 4.340 -0.053 0.000 0.207 756 L C 2.516 179.366 176.870 -0.033 0.000 1.078 756 L CA 1.291 56.133 54.840 0.003 0.000 0.749 756 L CB -0.813 41.196 42.059 -0.083 0.000 0.901 756 L HN 0.276 nan 8.230 nan 0.000 0.433 757 H N -0.810 118.168 119.070 -0.153 0.000 2.289 757 H HA -0.199 4.325 4.556 -0.054 0.000 0.296 757 H C 2.206 177.492 175.328 -0.071 0.000 1.091 757 H CA 1.801 57.746 56.048 -0.172 0.000 1.274 757 H CB -0.116 29.457 29.762 -0.315 0.000 1.364 757 H HN 0.129 nan 8.280 nan 0.000 0.490 758 F N 0.786 120.795 119.950 0.099 0.000 2.126 758 F HA -0.238 4.256 4.527 -0.055 0.000 0.299 758 F C 2.740 178.599 175.800 0.099 0.000 1.096 758 F CA 1.211 59.236 58.000 0.041 0.000 1.255 758 F CB -0.931 38.048 39.000 -0.035 0.000 0.997 758 F HN 0.051 nan 8.300 nan 0.000 0.479 759 S N -0.246 115.644 115.700 0.316 0.000 2.356 759 S HA -0.196 4.242 4.470 -0.053 0.000 0.223 759 S C 2.304 177.134 174.600 0.384 0.000 1.032 759 S CA 1.522 59.935 58.200 0.354 0.000 1.005 759 S CB -0.796 62.644 63.200 0.399 0.000 0.867 759 S HN 0.524 nan 8.310 nan 0.000 0.449 760 S N 1.539 117.409 115.700 0.282 0.000 2.406 760 S HA -0.084 4.354 4.470 -0.053 0.000 0.228 760 S C 1.801 176.516 174.600 0.190 0.000 1.020 760 S CA 0.763 59.100 58.200 0.229 0.000 0.965 760 S CB -0.416 62.893 63.200 0.181 0.000 0.798 760 S HN 0.505 nan 8.310 nan 0.000 0.488 761 Q N 0.466 120.380 119.800 0.189 0.000 2.123 761 Q HA 0.038 4.346 4.340 -0.053 0.000 0.199 761 Q C 2.314 178.398 176.000 0.141 0.000 0.966 761 Q CA 1.496 57.388 55.803 0.148 0.000 0.845 761 Q CB -0.279 28.540 28.738 0.135 0.000 0.907 761 Q HN 0.504 nan 8.270 nan 0.000 0.439 762 V N 0.714 120.738 119.914 0.184 0.000 2.323 762 V HA -0.217 3.871 4.120 -0.053 0.000 0.244 762 V C 2.247 178.389 176.094 0.080 0.000 1.041 762 V CA 1.627 64.023 62.300 0.159 0.000 1.025 762 V CB -0.964 31.010 31.823 0.251 0.000 0.656 762 V HN 0.381 nan 8.190 nan 0.000 0.451 763 A N -0.262 122.645 122.820 0.146 0.000 1.892 763 A HA -0.374 3.914 4.320 -0.053 0.000 0.218 763 A C 2.229 179.764 177.584 -0.081 0.000 1.188 763 A CA 2.556 54.540 52.037 -0.087 0.000 0.631 763 A CB -0.635 18.363 19.000 -0.004 0.000 0.822 763 A HN 0.603 nan 8.150 nan 0.000 0.447 764 Q N -0.696 119.119 119.800 0.025 0.000 2.061 764 Q HA -0.077 4.232 4.340 -0.053 0.000 0.204 764 Q C 2.026 177.985 176.000 -0.068 0.000 0.984 764 Q CA 2.115 57.946 55.803 0.046 0.000 0.846 764 Q CB -0.705 28.117 28.738 0.141 0.000 0.902 764 Q HN 0.550 nan 8.270 nan 0.000 0.421 765 G N 0.251 109.004 108.800 -0.079 0.000 2.418 765 G HA2 -0.242 3.686 3.960 -0.053 0.000 0.217 765 G HA3 -0.242 3.686 3.960 -0.053 0.000 0.217 765 G C 1.302 176.064 174.900 -0.230 0.000 1.158 765 G CA 1.024 46.008 45.100 -0.195 0.000 0.771 765 G HN 0.265 nan 8.290 nan 0.000 0.545 766 M N 1.192 120.574 119.600 -0.363 0.000 2.175 766 M HA 0.113 4.561 4.480 -0.053 0.000 0.264 766 M C 2.996 179.012 176.300 -0.472 0.000 1.063 766 M CA 1.031 55.910 55.300 -0.702 0.000 1.119 766 M CB -1.300 30.284 32.600 -1.693 0.000 1.377 766 M HN 0.314 nan 8.290 nan 0.000 0.415 767 A N -0.359 122.330 122.820 -0.218 0.000 1.940 767 A HA -0.210 4.078 4.320 -0.053 0.000 0.219 767 A C 2.139 179.727 177.584 0.008 0.000 1.176 767 A CA 1.445 53.514 52.037 0.054 0.000 0.631 767 A CB -1.076 17.981 19.000 0.094 0.000 0.814 767 A HN 0.452 nan 8.150 nan 0.000 0.446 768 F N 0.696 120.500 119.950 -0.243 0.000 2.075 768 F HA -0.150 4.344 4.527 -0.055 0.000 0.297 768 F C 1.912 177.609 175.800 -0.172 0.000 1.113 768 F CA 1.847 59.686 58.000 -0.268 0.000 1.218 768 F CB -0.368 38.259 39.000 -0.621 0.000 0.984 768 F HN 0.143 nan 8.300 nan 0.000 0.472 769 L N 0.268 121.364 121.223 -0.213 0.000 2.012 769 L HA -0.240 4.069 4.340 -0.053 0.000 0.210 769 L C 2.866 179.613 176.870 -0.205 0.000 1.073 769 L CA 1.319 56.000 54.840 -0.266 0.000 0.748 769 L CB -1.425 40.552 42.059 -0.136 0.000 0.891 769 L HN 0.311 nan 8.230 nan 0.000 0.431 770 A N 0.229 123.004 122.820 -0.076 0.000 1.940 770 A HA -0.258 4.030 4.320 -0.053 0.000 0.219 770 A C 2.532 180.085 177.584 -0.053 0.000 1.176 770 A CA 2.172 54.221 52.037 0.018 0.000 0.631 770 A CB -0.760 18.346 19.000 0.177 0.000 0.814 770 A HN 0.547 nan 8.150 nan 0.000 0.446 771 S N -0.657 114.969 115.700 -0.123 0.000 2.419 771 S HA -0.084 4.355 4.470 -0.053 0.000 0.233 771 S C 1.348 175.834 174.600 -0.189 0.000 1.016 771 S CA 1.515 59.634 58.200 -0.135 0.000 0.974 771 S CB -0.248 62.868 63.200 -0.140 0.000 0.786 771 S HN 0.531 nan 8.310 nan 0.000 0.492 772 K N 1.170 121.390 120.400 -0.300 0.000 2.675 772 K HA 0.290 4.578 4.320 -0.053 0.000 0.213 772 K C -0.297 176.238 176.600 -0.108 0.000 1.074 772 K CA -0.162 55.975 56.287 -0.249 0.000 1.172 772 K CB -0.027 32.217 32.500 -0.427 0.000 0.927 772 K HN 0.236 nan 8.250 nan 0.000 0.471 773 N N 0.072 118.739 118.700 -0.055 0.000 2.714 773 N HA -0.218 4.491 4.740 -0.053 0.000 0.250 773 N C -0.771 174.762 175.510 0.038 0.000 1.117 773 N CA 0.810 53.868 53.050 0.014 0.000 0.719 773 N CB -1.865 36.652 38.487 0.050 0.000 1.081 773 N HN 0.312 nan 8.380 nan 0.000 0.557 774 C N 0.949 120.244 119.300 -0.009 0.000 2.303 774 C HA 0.692 5.120 4.460 -0.053 0.000 0.326 774 C C 0.307 175.311 174.990 0.025 0.000 1.285 774 C CA -0.901 58.114 59.018 -0.005 0.000 1.675 774 C CB -0.406 27.277 27.740 -0.095 0.000 2.289 774 C HN 0.239 nan 8.230 nan 0.000 0.512 775 I N 6.993 127.600 120.570 0.062 0.000 2.339 775 I HA 0.280 4.418 4.170 -0.053 0.000 0.290 775 I C 1.418 177.608 176.117 0.122 0.000 0.994 775 I CA -0.130 61.230 61.300 0.101 0.000 1.191 775 I CB 0.862 38.916 38.000 0.090 0.000 1.343 775 I HN 0.771 nan 8.210 nan 0.000 0.458 776 H N 6.961 126.083 119.070 0.087 0.000 2.299 776 H HA 0.020 4.544 4.556 -0.053 0.000 0.302 776 H C 0.902 176.384 175.328 0.256 0.000 1.078 776 H CA 1.805 57.965 56.048 0.187 0.000 1.323 776 H CB 0.420 30.262 29.762 0.134 0.000 1.381 776 H HN 0.588 nan 8.280 nan 0.000 0.498 777 R N -0.545 120.182 120.500 0.378 0.000 3.922 777 R HA -0.156 4.153 4.340 -0.053 0.000 0.447 777 R C -0.574 175.903 176.300 0.295 0.000 1.035 777 R CA 1.065 57.302 56.100 0.229 0.000 1.289 777 R CB -1.553 28.698 30.300 -0.082 0.000 1.906 777 R HN 0.339 nan 8.270 nan 0.000 0.540 778 D N 0.326 121.039 120.400 0.522 0.000 3.216 778 D HA 0.125 4.734 4.640 -0.053 0.000 0.348 778 D C -0.703 175.677 176.300 0.134 0.000 1.407 778 D CA -0.087 54.112 54.000 0.332 0.000 0.744 778 D CB 0.729 41.711 40.800 0.303 0.000 1.264 778 D HN -0.061 nan 8.370 nan 0.000 0.543 779 V N 1.232 121.157 119.914 0.018 0.000 2.450 779 V HA 0.624 4.713 4.120 -0.053 0.000 0.281 779 V C 0.614 176.766 176.094 0.096 0.000 1.019 779 V CA 0.332 62.584 62.300 -0.080 0.000 1.062 779 V CB 0.515 32.386 31.823 0.081 0.000 0.979 779 V HN 0.472 nan 8.190 nan 0.000 0.477 780 A N 4.264 127.101 122.820 0.030 0.000 2.599 780 A HA 0.761 5.049 4.320 -0.053 0.000 0.294 780 A C 0.631 178.264 177.584 0.081 0.000 1.055 780 A CA 0.007 52.073 52.037 0.048 0.000 0.683 780 A CB 0.908 19.646 19.000 -0.435 0.000 1.278 780 A HN 1.078 nan 8.150 nan 0.000 0.412 781 A N 0.962 123.887 122.820 0.173 0.000 1.978 781 A HA -0.167 4.122 4.320 -0.053 0.000 0.220 781 A C 1.942 179.561 177.584 0.058 0.000 1.170 781 A CA 2.061 54.165 52.037 0.111 0.000 0.636 781 A CB -0.625 18.468 19.000 0.156 0.000 0.810 781 A HN 1.110 nan 8.150 nan 0.000 0.448 782 R N -0.435 120.103 120.500 0.064 0.000 2.193 782 R HA -0.046 4.263 4.340 -0.053 0.000 0.229 782 R C 0.855 177.203 176.300 0.079 0.000 1.110 782 R CA 1.764 57.906 56.100 0.070 0.000 0.988 782 R CB -0.633 29.711 30.300 0.074 0.000 0.871 782 R HN 0.608 nan 8.270 nan 0.000 0.458 783 N N 0.189 118.931 118.700 0.069 0.000 2.230 783 N HA 0.122 4.830 4.740 -0.053 0.000 0.202 783 N C -1.097 174.449 175.510 0.059 0.000 1.119 783 N CA -0.344 52.777 53.050 0.118 0.000 0.851 783 N CB 1.257 39.863 38.487 0.199 0.000 0.990 783 N HN -0.085 nan 8.380 nan 0.000 0.497 784 V N 2.168 122.077 119.914 -0.008 0.000 2.394 784 V HA 0.360 4.448 4.120 -0.053 0.000 0.282 784 V C -0.187 175.826 176.094 -0.134 0.000 1.031 784 V CA -0.536 61.736 62.300 -0.047 0.000 0.881 784 V CB 1.334 33.132 31.823 -0.043 0.000 0.982 784 V HN 0.106 nan 8.190 nan 0.000 0.451 785 L N 5.772 126.899 121.223 -0.160 0.000 2.334 785 L HA 0.620 4.929 4.340 -0.053 0.000 0.276 785 L C -0.591 176.167 176.870 -0.187 0.000 1.014 785 L CA -0.483 54.212 54.840 -0.243 0.000 0.815 785 L CB 1.818 43.673 42.059 -0.339 0.000 1.268 785 L HN 0.400 nan 8.230 nan 0.000 0.428 786 L N 1.734 122.840 121.223 -0.195 0.000 2.296 786 L HA 0.527 4.835 4.340 -0.053 0.000 0.286 786 L C 0.300 177.114 176.870 -0.094 0.000 1.023 786 L CA -0.122 54.635 54.840 -0.139 0.000 0.812 786 L CB 1.732 43.664 42.059 -0.211 0.000 1.223 786 L HN 0.627 nan 8.230 nan 0.000 0.421 787 T N 0.987 115.495 114.554 -0.077 0.000 2.898 787 T HA 0.293 4.612 4.350 -0.053 0.000 0.283 787 T C 0.302 174.978 174.700 -0.040 0.000 1.059 787 T CA -0.733 61.294 62.100 -0.122 0.000 0.958 787 T CB 0.681 69.471 68.868 -0.129 0.000 1.594 787 T HN 0.551 nan 8.240 nan 0.000 0.598 788 N N 0.959 119.606 118.700 -0.088 0.000 2.411 788 N HA 0.167 4.875 4.740 -0.053 0.000 0.261 788 N C 1.015 176.528 175.510 0.005 0.000 1.248 788 N CA 1.333 54.362 53.050 -0.035 0.000 0.885 788 N CB 0.436 38.888 38.487 -0.058 0.000 1.062 788 N HN 0.998 nan 8.380 nan 0.000 0.471 789 G N 2.013 110.837 108.800 0.040 0.000 2.160 789 G HA2 -0.327 3.602 3.960 -0.053 0.000 0.251 789 G HA3 -0.327 3.602 3.960 -0.053 0.000 0.251 789 G C 0.079 174.998 174.900 0.033 0.000 1.008 789 G CA 0.655 45.770 45.100 0.025 0.000 0.724 789 G HN 0.994 nan 8.290 nan 0.000 0.514 790 H N -3.208 115.850 119.070 -0.020 0.000 2.820 790 H HA -0.162 4.362 4.556 -0.054 0.000 0.295 790 H C 0.872 176.206 175.328 0.011 0.000 1.187 790 H CA 0.731 56.704 56.048 -0.125 0.000 1.144 790 H CB -1.926 27.681 29.762 -0.257 0.000 1.354 790 H HN 0.670 nan 8.280 nan 0.000 0.395 791 V N 0.311 120.256 119.914 0.052 0.000 2.508 791 V HA 0.427 4.515 4.120 -0.053 0.000 0.281 791 V C 1.102 177.223 176.094 0.045 0.000 1.041 791 V CA 0.140 62.463 62.300 0.039 0.000 1.016 791 V CB 1.250 33.062 31.823 -0.018 0.000 0.984 791 V HN 0.561 nan 8.190 nan 0.000 0.478 792 A N 6.092 128.973 122.820 0.102 0.000 2.388 792 A HA 0.594 4.882 4.320 -0.053 0.000 0.257 792 A C 0.094 177.693 177.584 0.025 0.000 1.095 792 A CA -0.313 51.759 52.037 0.059 0.000 0.791 792 A CB 0.295 19.374 19.000 0.131 0.000 1.029 792 A HN 0.843 nan 8.150 nan 0.000 0.489 793 K N 1.454 121.848 120.400 -0.011 0.000 2.443 793 K HA 0.487 4.775 4.320 -0.053 0.000 0.252 793 K C -1.321 175.284 176.600 0.007 0.000 0.933 793 K CA -0.371 55.915 56.287 -0.002 0.000 0.792 793 K CB 2.492 34.976 32.500 -0.026 0.000 1.185 793 K HN 0.691 nan 8.250 nan 0.000 0.425 794 I N 2.045 122.634 120.570 0.033 0.000 2.331 794 I HA 0.450 4.589 4.170 -0.053 0.000 0.292 794 I C -0.016 176.194 176.117 0.156 0.000 0.998 794 I CA 0.398 61.740 61.300 0.070 0.000 1.267 794 I CB 0.775 38.793 38.000 0.030 0.000 1.386 794 I HN 0.765 nan 8.210 nan 0.000 0.476 795 G N 5.274 114.231 108.800 0.262 0.000 3.085 795 G HA2 0.277 4.206 3.960 -0.053 0.000 0.264 795 G HA3 0.277 4.206 3.960 -0.053 0.000 0.264 795 G C -1.791 173.482 174.900 0.622 0.000 1.206 795 G CA -0.345 45.009 45.100 0.425 0.000 0.809 795 G HN 0.471 nan 8.290 nan 0.000 0.592 796 D N -0.639 120.095 120.400 0.555 0.000 2.696 796 D HA 0.403 5.011 4.640 -0.053 0.000 0.251 796 D C -1.252 175.262 176.300 0.358 0.000 1.188 796 D CA -0.491 53.726 54.000 0.363 0.000 0.876 796 D CB 2.020 42.818 40.800 -0.002 0.000 1.334 796 D HN 0.055 nan 8.370 nan 0.000 0.540 797 F N 2.123 122.141 119.950 0.114 0.000 2.708 797 F HA 0.325 4.820 4.527 -0.052 0.000 0.300 797 F C 1.735 177.577 175.800 0.070 0.000 1.118 797 F CA -0.444 57.606 58.000 0.084 0.000 1.307 797 F CB 0.746 39.793 39.000 0.078 0.000 0.986 797 F HN 0.552 nan 8.300 nan 0.000 0.522 798 G N 0.153 109.029 108.800 0.128 0.000 2.448 798 G HA2 -0.262 3.666 3.960 -0.053 0.000 0.219 798 G HA3 -0.262 3.666 3.960 -0.053 0.000 0.219 798 G C 1.671 176.622 174.900 0.084 0.000 1.127 798 G CA 0.807 45.950 45.100 0.072 0.000 0.766 798 G HN 0.383 nan 8.290 nan 0.000 0.552 799 L N 1.153 122.419 121.223 0.073 0.000 2.093 799 L HA 0.197 4.506 4.340 -0.053 0.000 0.208 799 L C 2.934 179.679 176.870 -0.209 0.000 1.085 799 L CA 1.922 56.716 54.840 -0.077 0.000 0.755 799 L CB -0.413 41.482 42.059 -0.273 0.000 0.904 799 L HN 0.200 nan 8.230 nan 0.000 0.435 800 A N -0.827 121.783 122.820 -0.350 0.000 2.119 800 A HA -0.007 4.282 4.320 -0.053 0.000 0.217 800 A C 1.325 178.800 177.584 -0.182 0.000 1.153 800 A CA 0.501 52.311 52.037 -0.378 0.000 0.692 800 A CB -0.361 18.167 19.000 -0.787 0.000 0.799 800 A HN 0.412 nan 8.150 nan 0.000 0.458 801 R N -0.275 120.153 120.500 -0.120 0.000 2.598 801 R HA 0.363 4.671 4.340 -0.053 0.000 0.279 801 R C -1.330 174.890 176.300 -0.134 0.000 0.984 801 R CA -0.716 55.338 56.100 -0.076 0.000 0.999 801 R CB 0.825 31.113 30.300 -0.021 0.000 1.114 801 R HN 0.153 nan 8.270 nan 0.000 0.493 802 D N 2.211 122.532 120.400 -0.132 0.000 2.411 802 D HA 0.064 4.672 4.640 -0.053 0.000 0.225 802 D C 0.647 176.843 176.300 -0.174 0.000 1.156 802 D CA -0.077 53.809 54.000 -0.190 0.000 0.874 802 D CB 0.548 41.260 40.800 -0.147 0.000 1.034 802 D HN 0.505 nan 8.370 nan 0.000 0.502 803 I N 3.032 123.461 120.570 -0.234 0.000 2.676 803 I HA -0.156 3.982 4.170 -0.053 0.000 0.259 803 I C 1.511 177.557 176.117 -0.118 0.000 1.194 803 I CA 0.704 61.861 61.300 -0.239 0.000 1.473 803 I CB 0.230 38.078 38.000 -0.253 0.000 1.096 803 I HN 0.469 nan 8.210 nan 0.000 0.443 804 M N -0.153 119.381 119.600 -0.110 0.000 2.506 804 M HA -0.008 4.440 4.480 -0.053 0.000 0.260 804 M C 0.568 176.861 176.300 -0.012 0.000 1.104 804 M CA 0.868 56.141 55.300 -0.044 0.000 1.112 804 M CB 0.149 32.710 32.600 -0.065 0.000 1.401 804 M HN 0.095 nan 8.290 nan 0.000 0.473 805 N N 0.167 118.856 118.700 -0.020 0.000 2.416 805 N HA 0.093 4.801 4.740 -0.053 0.000 0.267 805 N C -0.917 174.619 175.510 0.043 0.000 1.294 805 N CA 0.087 53.144 53.050 0.011 0.000 0.891 805 N CB 0.646 39.130 38.487 -0.005 0.000 1.238 805 N HN 0.113 nan 8.380 nan 0.000 0.508 806 D N 0.778 121.223 120.400 0.075 0.000 2.373 806 D HA 0.119 4.727 4.640 -0.053 0.000 0.227 806 D C 1.138 177.555 176.300 0.195 0.000 1.091 806 D CA -0.230 53.859 54.000 0.148 0.000 0.840 806 D CB 1.210 42.132 40.800 0.203 0.000 1.060 806 D HN 0.106 nan 8.370 nan 0.000 0.502 807 S N 3.062 118.858 115.700 0.159 0.000 2.500 807 S HA -0.134 4.304 4.470 -0.053 0.000 0.239 807 S C 1.272 175.979 174.600 0.179 0.000 0.989 807 S CA 0.384 58.671 58.200 0.145 0.000 0.951 807 S CB 0.026 63.292 63.200 0.110 0.000 0.759 807 S HN 0.414 nan 8.310 nan 0.000 0.523 808 N N 0.587 119.421 118.700 0.222 0.000 2.409 808 N HA 0.049 4.757 4.740 -0.053 0.000 0.179 808 N C -0.734 174.776 175.510 -0.000 0.000 1.032 808 N CA 0.667 53.829 53.050 0.186 0.000 0.898 808 N CB -0.185 38.355 38.487 0.088 0.000 0.971 808 N HN 0.519 nan 8.380 nan 0.000 0.441 809 Y N 0.979 121.346 120.300 0.112 0.000 2.369 809 Y HA 0.367 4.886 4.550 -0.052 0.000 0.337 809 Y C 0.180 176.139 175.900 0.099 0.000 0.961 809 Y CA -0.588 57.569 58.100 0.094 0.000 1.186 809 Y CB 0.943 39.437 38.460 0.056 0.000 1.139 809 Y HN -0.208 nan 8.280 nan 0.000 0.494 810 I N 3.960 124.648 120.570 0.197 0.000 2.441 810 I HA 0.227 4.365 4.170 -0.053 0.000 0.295 810 I C -0.216 175.994 176.117 0.155 0.000 0.994 810 I CA -1.134 60.267 61.300 0.167 0.000 1.144 810 I CB 1.744 39.849 38.000 0.175 0.000 1.314 810 I HN 0.186 nan 8.210 nan 0.000 0.445 811 V N 5.847 125.840 119.914 0.132 0.000 2.434 811 V HA 0.071 4.160 4.120 -0.053 0.000 0.281 811 V C 1.042 177.208 176.094 0.120 0.000 1.005 811 V CA 0.000 62.367 62.300 0.111 0.000 1.089 811 V CB -0.437 31.439 31.823 0.089 0.000 0.978 811 V HN 0.891 nan 8.190 nan 0.000 0.474 812 K N 3.837 124.299 120.400 0.103 0.000 2.655 812 K HA 0.592 4.880 4.320 -0.053 0.000 0.213 812 K C 1.264 177.907 176.600 0.073 0.000 1.126 812 K CA 0.344 56.687 56.287 0.093 0.000 1.076 812 K CB 0.452 32.978 32.500 0.044 0.000 1.644 812 K HN 1.415 nan 8.250 nan 0.000 0.523 813 G N 0.270 109.116 108.800 0.076 0.000 5.359 813 G HA2 -0.485 3.443 3.960 -0.053 0.000 0.333 813 G HA3 -0.485 3.443 3.960 -0.053 0.000 0.333 813 G C 1.640 176.569 174.900 0.048 0.000 1.365 813 G CA 1.667 46.803 45.100 0.059 0.000 1.008 813 G HN 1.419 nan 8.290 nan 0.000 0.816 814 N N 0.712 119.439 118.700 0.044 0.000 2.148 814 N HA 0.634 5.342 4.740 -0.053 0.000 0.186 814 N C 1.542 177.070 175.510 0.030 0.000 1.031 814 N CA 3.010 56.079 53.050 0.033 0.000 0.848 814 N CB -0.268 38.236 38.487 0.028 0.000 1.005 814 N HN 2.055 nan 8.380 nan 0.000 0.427 815 A N -1.010 121.834 122.820 0.039 0.000 2.548 815 A HA 0.802 5.090 4.320 -0.053 0.000 0.262 815 A C -0.754 176.873 177.584 0.073 0.000 1.271 815 A CA -0.559 51.502 52.037 0.039 0.000 0.839 815 A CB 0.893 19.904 19.000 0.019 0.000 1.381 815 A HN 0.377 nan 8.150 nan 0.000 0.468 816 R N 0.178 120.735 120.500 0.095 0.000 2.272 816 R HA 0.555 4.864 4.340 -0.053 0.000 0.323 816 R C -1.547 174.907 176.300 0.256 0.000 1.002 816 R CA -0.041 56.157 56.100 0.163 0.000 0.900 816 R CB 0.718 31.114 30.300 0.161 0.000 1.151 816 R HN 0.536 nan 8.270 nan 0.000 0.507 817 L N 4.161 125.506 121.223 0.204 0.000 2.334 817 L HA 0.523 4.832 4.340 -0.053 0.000 0.273 817 L C -1.938 174.941 176.870 0.015 0.000 1.013 817 L CA -2.367 52.566 54.840 0.154 0.000 0.816 817 L CB 2.205 44.322 42.059 0.098 0.000 1.278 817 L HN 0.336 nan 8.230 nan 0.000 0.431 818 P HA 0.007 nan 4.420 nan 0.000 0.237 818 P C 0.983 178.370 177.300 0.145 0.000 1.788 818 P CA -0.182 62.743 63.100 -0.291 0.000 1.061 818 P CB 0.158 31.548 31.700 -0.516 0.000 1.967 819 V N 1.072 121.074 119.914 0.147 0.000 2.469 819 V HA -0.243 3.846 4.120 -0.053 0.000 0.251 819 V C 2.036 178.260 176.094 0.218 0.000 1.064 819 V CA 1.395 63.774 62.300 0.132 0.000 1.066 819 V CB -1.409 30.493 31.823 0.131 0.000 0.667 819 V HN 0.170 nan 8.190 nan 0.000 0.461 820 K N -0.870 119.733 120.400 0.337 0.000 2.283 820 K HA -0.054 4.234 4.320 -0.053 0.000 0.202 820 K C 1.671 178.371 176.600 0.166 0.000 1.048 820 K CA 1.544 57.958 56.287 0.212 0.000 0.948 820 K CB -0.157 32.336 32.500 -0.012 0.000 0.742 820 K HN 0.669 nan 8.250 nan 0.000 0.458 821 W N 0.412 121.833 121.300 0.202 0.000 3.239 821 W HA 0.250 4.876 4.660 -0.056 0.000 0.368 821 W C 0.048 176.744 176.519 0.294 0.000 1.154 821 W CA -0.362 57.145 57.345 0.269 0.000 1.860 821 W CB 0.168 29.742 29.460 0.190 0.000 1.094 821 W HN -0.009 nan 8.180 nan 0.000 0.643 822 M N 0.216 119.999 119.600 0.305 0.000 2.336 822 M HA 0.453 4.902 4.480 -0.053 0.000 0.342 822 M C 0.493 176.494 176.300 -0.498 0.000 1.128 822 M CA -0.390 54.917 55.300 0.012 0.000 1.016 822 M CB 1.786 34.344 32.600 -0.071 0.000 1.665 822 M HN -0.252 nan 8.290 nan 0.000 0.445 823 A N 3.855 126.201 122.820 -0.790 0.000 2.466 823 A HA 0.306 4.594 4.320 -0.053 0.000 0.238 823 A C -1.913 175.033 177.584 -1.063 0.000 1.074 823 A CA -1.072 50.081 52.037 -1.472 0.000 0.774 823 A CB -0.474 18.067 19.000 -0.765 0.000 1.015 823 A HN 0.635 nan 8.150 nan 0.000 0.498 824 P HA -0.176 nan 4.420 nan 0.000 0.216 824 P C 1.227 178.131 177.300 -0.660 0.000 1.150 824 P CA 1.557 64.171 63.100 -0.809 0.000 0.837 824 P CB 0.089 31.485 31.700 -0.507 0.000 0.786 825 E N -0.475 119.448 120.200 -0.461 0.000 2.418 825 E HA -0.041 4.277 4.350 -0.053 0.000 0.197 825 E C 1.381 177.745 176.600 -0.393 0.000 1.026 825 E CA 0.987 57.207 56.400 -0.301 0.000 0.862 825 E CB -0.845 28.744 29.700 -0.186 0.000 0.799 825 E HN 0.146 nan 8.360 nan 0.000 0.518 826 S N 0.906 116.272 115.700 -0.558 0.000 2.377 826 S HA 0.078 4.516 4.470 -0.053 0.000 0.223 826 S C 2.030 176.284 174.600 -0.576 0.000 1.030 826 S CA 0.549 58.305 58.200 -0.740 0.000 0.970 826 S CB -0.118 62.597 63.200 -0.808 0.000 0.830 826 S HN 0.216 nan 8.310 nan 0.000 0.473 827 I N 1.173 121.358 120.570 -0.641 0.000 2.054 827 I HA -0.175 3.963 4.170 -0.053 0.000 0.231 827 I C 1.500 177.339 176.117 -0.463 0.000 1.052 827 I CA 1.197 62.077 61.300 -0.700 0.000 1.320 827 I CB -0.738 36.559 38.000 -1.173 0.000 1.063 827 I HN 0.221 nan 8.210 nan 0.000 0.393 828 F N 0.081 119.888 119.950 -0.239 0.000 2.321 828 F HA -0.498 3.998 4.527 -0.053 0.000 0.211 828 F C 1.492 177.222 175.800 -0.118 0.000 1.421 828 F CA 1.832 59.731 58.000 -0.168 0.000 2.018 828 F CB -1.686 37.237 39.000 -0.128 0.000 0.457 828 F HN 0.369 nan 8.300 nan 0.000 0.242 829 D N -4.586 115.839 120.400 0.042 0.000 3.877 829 D HA -0.063 4.545 4.640 -0.053 0.000 0.447 829 D C 0.432 176.700 176.300 -0.053 0.000 0.389 829 D CA 0.897 54.905 54.000 0.014 0.000 0.865 829 D CB -0.636 40.181 40.800 0.029 0.000 1.491 829 D HN 0.835 nan 8.370 nan 0.000 0.192 830 C N 0.466 119.672 119.300 -0.156 0.000 4.465 830 C HA -0.130 4.299 4.460 -0.053 0.000 0.274 830 C C 0.454 175.343 174.990 -0.170 0.000 1.337 830 C CA 0.237 59.170 59.018 -0.143 0.000 1.822 830 C CB -2.554 25.204 27.740 0.031 0.000 1.357 830 C HN 0.343 nan 8.230 nan 0.000 0.753 831 V N 0.812 120.571 119.914 -0.259 0.000 2.461 831 V HA 0.430 4.518 4.120 -0.053 0.000 0.275 831 V C -0.093 175.792 176.094 -0.349 0.000 1.047 831 V CA 0.333 62.550 62.300 -0.139 0.000 0.955 831 V CB 0.680 32.474 31.823 -0.050 0.000 0.988 831 V HN 0.361 nan 8.190 nan 0.000 0.471 832 Y N 2.977 123.271 120.300 -0.009 0.000 2.376 832 Y HA 0.683 5.200 4.550 -0.055 0.000 0.340 832 Y C 0.545 176.387 175.900 -0.097 0.000 0.965 832 Y CA -0.596 57.478 58.100 -0.043 0.000 1.078 832 Y CB 2.326 40.749 38.460 -0.062 0.000 1.193 832 Y HN 0.766 nan 8.280 nan 0.000 0.452 833 T N -2.728 111.861 114.554 0.059 0.000 2.696 833 T HA 0.368 4.686 4.350 -0.053 0.000 0.291 833 T C 0.392 175.124 174.700 0.052 0.000 1.095 833 T CA -0.698 61.372 62.100 -0.051 0.000 1.026 833 T CB 0.801 69.632 68.868 -0.061 0.000 1.390 833 T HN 0.194 nan 8.240 nan 0.000 0.513 834 V N 1.200 121.135 119.914 0.034 0.000 2.343 834 V HA -0.152 3.937 4.120 -0.053 0.000 0.247 834 V C 2.835 178.963 176.094 0.056 0.000 1.051 834 V CA 2.135 64.495 62.300 0.100 0.000 1.036 834 V CB -1.109 30.756 31.823 0.070 0.000 0.654 834 V HN 0.841 nan 8.190 nan 0.000 0.451 835 Q N -0.310 119.496 119.800 0.011 0.000 2.170 835 Q HA -0.147 4.162 4.340 -0.053 0.000 0.203 835 Q C 2.474 178.533 176.000 0.099 0.000 0.976 835 Q CA 1.708 57.513 55.803 0.003 0.000 0.858 835 Q CB -0.514 28.231 28.738 0.012 0.000 0.907 835 Q HN 0.607 nan 8.270 nan 0.000 0.433 836 S N 0.181 115.951 115.700 0.116 0.000 2.383 836 S HA -0.154 4.284 4.470 -0.053 0.000 0.227 836 S C 1.237 176.011 174.600 0.290 0.000 1.026 836 S CA 1.156 59.450 58.200 0.156 0.000 0.981 836 S CB -0.163 63.087 63.200 0.083 0.000 0.818 836 S HN 0.282 nan 8.310 nan 0.000 0.472 837 D N 0.645 121.231 120.400 0.311 0.000 2.219 837 D HA -0.003 4.605 4.640 -0.053 0.000 0.205 837 D C 1.933 178.556 176.300 0.537 0.000 0.970 837 D CA 0.616 54.882 54.000 0.443 0.000 0.851 837 D CB -0.227 40.869 40.800 0.493 0.000 0.943 837 D HN 0.287 nan 8.370 nan 0.000 0.488 838 V N 0.550 120.634 119.914 0.282 0.000 2.427 838 V HA -0.168 3.921 4.120 -0.053 0.000 0.248 838 V C 2.142 178.426 176.094 0.318 0.000 1.051 838 V CA 1.008 63.362 62.300 0.089 0.000 1.048 838 V CB -0.367 31.282 31.823 -0.290 0.000 0.666 838 V HN 0.403 nan 8.190 nan 0.000 0.456 839 W N 1.179 122.598 121.300 0.199 0.000 2.335 839 W HA -0.217 4.408 4.660 -0.058 0.000 0.311 839 W C 2.474 179.246 176.519 0.423 0.000 1.213 839 W CA 2.181 59.714 57.345 0.313 0.000 1.274 839 W CB -0.562 29.050 29.460 0.253 0.000 1.148 839 W HN 0.324 nan 8.180 nan 0.000 0.498 840 S N -0.291 115.841 115.700 0.720 0.000 2.399 840 S HA -0.254 4.184 4.470 -0.053 0.000 0.231 840 S C 1.450 176.380 174.600 0.549 0.000 1.022 840 S CA 1.547 60.136 58.200 0.649 0.000 0.983 840 S CB -0.917 62.619 63.200 0.559 0.000 0.803 840 S HN 0.436 nan 8.310 nan 0.000 0.480 841 Y N 2.343 122.880 120.300 0.396 0.000 2.242 841 Y HA -0.004 4.521 4.550 -0.041 0.000 0.291 841 Y C 2.344 178.385 175.900 0.235 0.000 1.137 841 Y CA 1.154 59.454 58.100 0.333 0.000 1.181 841 Y CB -0.842 37.878 38.460 0.433 0.000 0.989 841 Y HN 0.223 nan 8.280 nan 0.000 0.527 842 G N 0.861 109.777 108.800 0.194 0.000 2.418 842 G HA2 -0.230 3.698 3.960 -0.053 0.000 0.217 842 G HA3 -0.230 3.698 3.960 -0.053 0.000 0.217 842 G C 1.520 176.560 174.900 0.233 0.000 1.158 842 G CA 1.209 46.227 45.100 -0.137 0.000 0.771 842 G HN 0.385 nan 8.290 nan 0.000 0.545 843 I N 0.754 121.617 120.570 0.489 0.000 2.226 843 I HA -0.102 4.037 4.170 -0.053 0.000 0.245 843 I C 2.634 178.942 176.117 0.318 0.000 1.100 843 I CA 0.781 62.293 61.300 0.354 0.000 1.374 843 I CB -1.241 36.805 38.000 0.077 0.000 1.057 843 I HN 0.191 nan 8.210 nan 0.000 0.413 844 L N 0.913 122.306 121.223 0.283 0.000 2.046 844 L HA -0.154 4.154 4.340 -0.053 0.000 0.208 844 L C 2.407 179.353 176.870 0.127 0.000 1.077 844 L CA 1.669 56.638 54.840 0.215 0.000 0.747 844 L CB -0.765 41.346 42.059 0.086 0.000 0.896 844 L HN 0.091 nan 8.230 nan 0.000 0.432 845 L N -1.740 119.478 121.223 -0.009 0.000 2.013 845 L HA -0.293 4.015 4.340 -0.053 0.000 0.212 845 L C 2.457 179.530 176.870 0.339 0.000 1.073 845 L CA 2.152 57.059 54.840 0.113 0.000 0.753 845 L CB -0.689 41.348 42.059 -0.036 0.000 0.890 845 L HN 0.531 nan 8.230 nan 0.000 0.432 846 W N 1.086 122.487 121.300 0.168 0.000 2.335 846 W HA -0.242 4.383 4.660 -0.057 0.000 0.311 846 W C 2.526 179.150 176.519 0.175 0.000 1.213 846 W CA 1.918 59.381 57.345 0.197 0.000 1.274 846 W CB -0.037 29.534 29.460 0.186 0.000 1.148 846 W HN 0.119 nan 8.180 nan 0.000 0.498 847 E N -0.169 120.324 120.200 0.489 0.000 2.085 847 E HA -0.272 4.046 4.350 -0.053 0.000 0.194 847 E C 2.051 178.738 176.600 0.146 0.000 0.994 847 E CA 1.905 58.518 56.400 0.356 0.000 0.801 847 E CB -0.489 29.438 29.700 0.378 0.000 0.743 847 E HN 0.397 nan 8.360 nan 0.000 0.453 848 I N -0.158 120.488 120.570 0.126 0.000 2.163 848 I HA -0.219 3.920 4.170 -0.053 0.000 0.240 848 I C 1.645 177.675 176.117 -0.144 0.000 1.081 848 I CA 1.065 62.353 61.300 -0.020 0.000 1.353 848 I CB -0.121 37.848 38.000 -0.052 0.000 1.054 848 I HN 0.024 nan 8.210 nan 0.000 0.407 849 F N 0.544 120.474 119.950 -0.032 0.000 2.811 849 F HA -0.014 4.482 4.527 -0.051 0.000 0.301 849 F C 2.242 177.983 175.800 -0.099 0.000 1.151 849 F CA 0.401 58.379 58.000 -0.036 0.000 1.412 849 F CB -0.237 38.740 39.000 -0.040 0.000 1.113 849 F HN 0.074 nan 8.300 nan 0.000 0.579 850 S N -0.937 114.676 115.700 -0.145 0.000 2.539 850 S HA 0.197 4.635 4.470 -0.053 0.000 0.221 850 S C 0.658 175.244 174.600 -0.024 0.000 0.987 850 S CA -0.201 57.847 58.200 -0.252 0.000 0.929 850 S CB -0.423 62.227 63.200 -0.917 0.000 0.832 850 S HN 0.258 nan 8.310 nan 0.000 0.492 851 L N 1.042 122.257 121.223 -0.013 0.000 3.601 851 L HA -0.218 4.090 4.340 -0.053 0.000 0.469 851 L C 1.163 178.039 176.870 0.009 0.000 1.294 851 L CA 0.273 55.094 54.840 -0.032 0.000 0.829 851 L CB -2.250 39.755 42.059 -0.089 0.000 1.628 851 L HN 0.740 nan 8.230 nan 0.000 0.868 852 G N -0.892 107.936 108.800 0.047 0.000 2.175 852 G HA2 -0.278 3.651 3.960 -0.053 0.000 0.244 852 G HA3 -0.278 3.651 3.960 -0.053 0.000 0.244 852 G C 0.284 175.281 174.900 0.162 0.000 0.982 852 G CA 0.156 45.320 45.100 0.106 0.000 0.641 852 G HN 0.336 nan 8.290 nan 0.000 0.527 853 L N 0.649 121.967 121.223 0.160 0.000 2.485 853 L HA 0.175 4.483 4.340 -0.053 0.000 0.275 853 L C 1.075 178.200 176.870 0.425 0.000 1.207 853 L CA -0.326 54.671 54.840 0.262 0.000 0.855 853 L CB 0.325 42.532 42.059 0.247 0.000 1.114 853 L HN 0.320 nan 8.230 nan 0.000 0.485 854 N N 3.400 122.296 118.700 0.327 0.000 2.483 854 N HA 0.125 4.834 4.740 -0.053 0.000 0.264 854 N C -2.455 173.125 175.510 0.116 0.000 1.197 854 N CA -0.868 52.339 53.050 0.263 0.000 0.927 854 N CB 0.710 39.316 38.487 0.198 0.000 1.065 854 N HN 0.194 nan 8.380 nan 0.000 0.461 855 P HA -0.011 nan 4.420 nan 0.000 0.267 855 P C -0.765 176.246 177.300 -0.482 0.000 1.200 855 P CA 0.496 63.162 63.100 -0.723 0.000 0.772 855 P CB 0.019 31.187 31.700 -0.887 0.000 0.855 856 Y N -0.246 119.665 120.300 -0.649 0.000 3.001 856 Y HA -0.179 4.339 4.550 -0.054 0.000 0.199 856 Y C -1.493 174.274 175.900 -0.222 0.000 1.320 856 Y CA -0.471 57.425 58.100 -0.341 0.000 0.974 856 Y CB -2.215 36.111 38.460 -0.224 0.000 1.291 856 Y HN 0.379 nan 8.280 nan 0.000 0.465 857 P HA 0.118 nan 4.420 nan 0.000 0.262 857 P C 1.204 178.515 177.300 0.018 0.000 1.199 857 P CA 1.762 64.878 63.100 0.026 0.000 0.763 857 P CB 1.130 32.898 31.700 0.113 0.000 0.790 858 G N 3.563 112.363 108.800 -0.001 0.000 2.212 858 G HA2 -0.239 3.690 3.960 -0.053 0.000 0.266 858 G HA3 -0.239 3.690 3.960 -0.053 0.000 0.266 858 G C 0.332 175.189 174.900 -0.071 0.000 0.978 858 G CA -0.410 44.678 45.100 -0.021 0.000 0.632 858 G HN 0.491 nan 8.290 nan 0.000 0.537 859 I N 1.751 122.252 120.570 -0.114 0.000 2.618 859 I HA 0.137 4.276 4.170 -0.053 0.000 0.284 859 I C 1.333 177.254 176.117 -0.325 0.000 1.146 859 I CA -0.038 61.122 61.300 -0.232 0.000 1.425 859 I CB 0.519 38.322 38.000 -0.329 0.000 1.383 859 I HN 0.073 nan 8.210 nan 0.000 0.562 860 L N 7.104 128.156 121.223 -0.286 0.000 2.385 860 L HA 0.154 4.462 4.340 -0.053 0.000 0.281 860 L C 0.159 176.800 176.870 -0.381 0.000 1.106 860 L CA -0.505 54.182 54.840 -0.255 0.000 0.856 860 L CB 0.394 42.356 42.059 -0.162 0.000 1.186 860 L HN 0.251 nan 8.230 nan 0.000 0.453 861 V N 4.702 124.388 119.914 -0.381 0.000 2.302 861 V HA 0.014 4.102 4.120 -0.053 0.000 0.244 861 V C 0.747 176.656 176.094 -0.308 0.000 1.160 861 V CA 0.117 62.151 62.300 -0.443 0.000 1.127 861 V CB -0.248 31.429 31.823 -0.243 0.000 1.253 861 V HN 0.728 nan 8.190 nan 0.000 0.496 862 N N 2.069 120.586 118.700 -0.305 0.000 1.903 862 N HA 0.206 4.915 4.740 -0.053 0.000 0.238 862 N C 1.461 176.533 175.510 -0.731 0.000 1.090 862 N CA 0.804 53.655 53.050 -0.332 0.000 1.095 862 N CB 0.671 39.051 38.487 -0.179 0.000 1.462 862 N HN 0.491 nan 8.380 nan 0.000 0.536 863 S N -1.970 113.423 115.700 -0.512 0.000 3.916 863 S HA 0.269 4.707 4.470 -0.053 0.000 0.231 863 S C 0.246 174.831 174.600 -0.026 0.000 1.161 863 S CA 0.657 58.732 58.200 -0.208 0.000 0.938 863 S CB 0.128 63.234 63.200 -0.157 0.000 1.170 863 S HN 0.330 nan 8.310 nan 0.000 0.508 864 K N -0.605 119.797 120.400 0.004 0.000 3.538 864 K HA -0.059 4.230 4.320 -0.053 0.000 0.444 864 K C 0.708 177.289 176.600 -0.032 0.000 0.405 864 K CA 1.422 57.687 56.287 -0.037 0.000 1.963 864 K CB -1.975 30.484 32.500 -0.068 0.000 0.483 864 K HN 0.311 nan 8.250 nan 0.000 0.418 865 F N 1.625 121.431 119.950 -0.239 0.000 2.113 865 F HA 0.001 4.497 4.527 -0.052 0.000 0.297 865 F C 1.957 177.712 175.800 -0.075 0.000 1.103 865 F CA 2.021 59.872 58.000 -0.247 0.000 1.248 865 F CB -0.332 38.460 39.000 -0.346 0.000 0.999 865 F HN 0.246 nan 8.300 nan 0.000 0.475 866 Y N 0.857 121.062 120.300 -0.160 0.000 2.165 866 Y HA -0.174 4.345 4.550 -0.052 0.000 0.286 866 Y C 2.494 178.422 175.900 0.047 0.000 1.155 866 Y CA 1.290 59.284 58.100 -0.178 0.000 1.164 866 Y CB -1.403 37.102 38.460 0.074 0.000 0.978 866 Y HN 0.090 nan 8.280 nan 0.000 0.513 867 K N -0.088 120.472 120.400 0.266 0.000 2.057 867 K HA -0.109 4.179 4.320 -0.053 0.000 0.206 867 K C 2.103 178.741 176.600 0.063 0.000 1.050 867 K CA 1.069 57.454 56.287 0.164 0.000 0.935 867 K CB -0.413 32.109 32.500 0.036 0.000 0.715 867 K HN 0.237 nan 8.250 nan 0.000 0.439 868 L N 0.450 121.661 121.223 -0.019 0.000 2.083 868 L HA -0.194 4.114 4.340 -0.053 0.000 0.209 868 L C 2.255 179.135 176.870 0.018 0.000 1.083 868 L CA 0.865 55.688 54.840 -0.029 0.000 0.752 868 L CB -0.362 41.627 42.059 -0.117 0.000 0.899 868 L HN 0.002 nan 8.230 nan 0.000 0.433 869 V N -0.173 119.677 119.914 -0.107 0.000 2.358 869 V HA -0.282 3.806 4.120 -0.053 0.000 0.246 869 V C 2.510 178.627 176.094 0.039 0.000 1.047 869 V CA 1.690 63.959 62.300 -0.051 0.000 1.035 869 V CB -0.464 31.167 31.823 -0.319 0.000 0.658 869 V HN 0.417 nan 8.190 nan 0.000 0.452 870 K N -0.189 120.234 120.400 0.038 0.000 2.211 870 K HA -0.219 4.070 4.320 -0.053 0.000 0.203 870 K C 1.548 178.211 176.600 0.106 0.000 1.050 870 K CA 1.709 58.061 56.287 0.109 0.000 0.945 870 K CB -0.107 32.614 32.500 0.369 0.000 0.732 870 K HN 0.438 nan 8.250 nan 0.000 0.451 871 D N -1.386 119.071 120.400 0.094 0.000 2.339 871 D HA 0.062 4.670 4.640 -0.053 0.000 0.217 871 D C 0.334 176.698 176.300 0.106 0.000 1.050 871 D CA 0.822 54.871 54.000 0.082 0.000 0.856 871 D CB 0.580 41.415 40.800 0.059 0.000 0.922 871 D HN 0.413 nan 8.370 nan 0.000 0.518 872 G N -0.210 108.673 108.800 0.138 0.000 2.145 872 G HA2 -0.247 3.681 3.960 -0.053 0.000 0.145 872 G HA3 -0.247 3.681 3.960 -0.053 0.000 0.145 872 G C -0.147 174.850 174.900 0.162 0.000 1.017 872 G CA -0.268 44.926 45.100 0.156 0.000 0.682 872 G HN 0.332 nan 8.290 nan 0.000 0.504 873 Y N 1.752 122.083 120.300 0.052 0.000 2.597 873 Y HA 0.524 5.044 4.550 -0.051 0.000 0.336 873 Y C 0.490 176.418 175.900 0.047 0.000 1.216 873 Y CA 0.701 58.830 58.100 0.049 0.000 1.463 873 Y CB 0.597 39.074 38.460 0.028 0.000 1.303 873 Y HN 0.406 nan 8.280 nan 0.000 0.576 874 Q N 4.929 124.256 119.800 -0.788 0.000 2.456 874 Q HA 0.393 4.701 4.340 -0.053 0.000 0.284 874 Q C -1.080 174.427 176.000 -0.822 0.000 1.061 874 Q CA -1.153 54.266 55.803 -0.640 0.000 0.799 874 Q CB 2.738 31.357 28.738 -0.198 0.000 1.445 874 Q HN 0.709 nan 8.270 nan 0.000 0.411 875 M N 1.207 120.407 119.600 -0.667 0.000 2.243 875 M HA 0.304 4.752 4.480 -0.053 0.000 0.341 875 M C 0.200 176.504 176.300 0.006 0.000 1.130 875 M CA -0.051 54.981 55.300 -0.447 0.000 1.162 875 M CB 0.675 32.778 32.600 -0.828 0.000 1.497 875 M HN 0.761 nan 8.290 nan 0.000 0.456 876 A N 2.241 125.099 122.820 0.064 0.000 2.386 876 A HA 0.087 4.375 4.320 -0.053 0.000 0.246 876 A C 0.031 177.635 177.584 0.035 0.000 1.089 876 A CA -0.351 51.737 52.037 0.084 0.000 0.790 876 A CB 0.187 19.214 19.000 0.045 0.000 1.042 876 A HN 0.809 nan 8.150 nan 0.000 0.497 877 Q N 0.557 120.062 119.800 -0.493 0.000 2.263 877 Q HA 0.147 4.455 4.340 -0.053 0.000 0.289 877 Q C -2.093 173.687 176.000 -0.367 0.000 1.061 877 Q CA -1.127 54.114 55.803 -0.937 0.000 0.927 877 Q CB 0.137 28.250 28.738 -1.043 0.000 1.154 877 Q HN 0.452 nan 8.270 nan 0.000 0.378 878 P HA 0.042 nan 4.420 nan 0.000 0.272 878 P C -0.382 176.705 177.300 -0.355 0.000 1.230 878 P CA 0.036 62.873 63.100 -0.438 0.000 0.788 878 P CB 0.675 31.988 31.700 -0.644 0.000 0.949 879 A N 1.100 123.664 122.820 -0.427 0.000 1.903 879 A HA -0.199 4.089 4.320 -0.053 0.000 0.219 879 A C 1.372 178.552 177.584 -0.673 0.000 1.191 879 A CA 1.793 53.437 52.037 -0.654 0.000 0.638 879 A CB -1.511 16.869 19.000 -1.034 0.000 0.823 879 A HN 0.588 nan 8.150 nan 0.000 0.451 880 F N -0.742 119.173 119.950 -0.058 0.000 2.639 880 F HA 0.505 5.000 4.527 -0.055 0.000 0.302 880 F C 1.033 176.927 175.800 0.158 0.000 1.097 880 F CA -0.032 57.985 58.000 0.029 0.000 1.294 880 F CB 0.223 39.231 39.000 0.014 0.000 1.027 880 F HN 0.192 nan 8.300 nan 0.000 0.550 881 A N 1.607 124.519 122.820 0.153 0.000 2.320 881 A HA 0.548 4.836 4.320 -0.053 0.000 0.287 881 A C -2.366 175.187 177.584 -0.051 0.000 1.181 881 A CA -1.573 50.461 52.037 -0.004 0.000 0.831 881 A CB -0.152 18.738 19.000 -0.183 0.000 1.102 881 A HN -0.072 nan 8.150 nan 0.000 0.513 882 P HA 0.129 nan 4.420 nan 0.000 0.271 882 P C 0.800 178.082 177.300 -0.028 0.000 1.218 882 P CA -0.344 62.742 63.100 -0.023 0.000 0.780 882 P CB 0.763 32.462 31.700 -0.001 0.000 0.901 883 K N 3.863 124.266 120.400 0.005 0.000 2.077 883 K HA -0.286 4.003 4.320 -0.053 0.000 0.213 883 K C 1.457 178.083 176.600 0.043 0.000 1.051 883 K CA 2.561 58.876 56.287 0.048 0.000 0.929 883 K CB -0.804 31.718 32.500 0.037 0.000 0.715 883 K HN 0.523 nan 8.250 nan 0.000 0.451 884 N N 0.135 118.852 118.700 0.029 0.000 2.396 884 N HA -0.128 4.581 4.740 -0.053 0.000 0.180 884 N C 1.325 176.837 175.510 0.005 0.000 1.028 884 N CA 1.347 54.423 53.050 0.045 0.000 0.893 884 N CB -0.153 38.433 38.487 0.164 0.000 0.967 884 N HN 0.255 nan 8.380 nan 0.000 0.440 885 I N -0.127 120.406 120.570 -0.062 0.000 2.480 885 I HA -0.067 4.071 4.170 -0.053 0.000 0.251 885 I C 2.050 178.037 176.117 -0.216 0.000 1.124 885 I CA 0.375 61.550 61.300 -0.207 0.000 1.444 885 I CB -1.481 36.180 38.000 -0.565 0.000 1.098 885 I HN -0.005 nan 8.210 nan 0.000 0.428 886 Y N 2.868 123.004 120.300 -0.273 0.000 2.165 886 Y HA -0.289 4.234 4.550 -0.046 0.000 0.286 886 Y C 2.827 178.589 175.900 -0.230 0.000 1.155 886 Y CA 1.697 59.664 58.100 -0.221 0.000 1.164 886 Y CB -0.521 37.859 38.460 -0.134 0.000 0.978 886 Y HN 0.283 nan 8.280 nan 0.000 0.513 887 S N -0.437 115.093 115.700 -0.283 0.000 2.442 887 S HA -0.176 4.262 4.470 -0.053 0.000 0.236 887 S C 2.024 176.384 174.600 -0.400 0.000 1.007 887 S CA 1.406 59.387 58.200 -0.365 0.000 0.965 887 S CB -0.969 62.095 63.200 -0.226 0.000 0.773 887 S HN 0.538 nan 8.310 nan 0.000 0.504 888 I N 1.161 121.508 120.570 -0.370 0.000 2.202 888 I HA -0.169 3.969 4.170 -0.053 0.000 0.242 888 I C 2.790 178.613 176.117 -0.490 0.000 1.091 888 I CA 1.407 62.488 61.300 -0.365 0.000 1.368 888 I CB -0.441 37.414 38.000 -0.242 0.000 1.058 888 I HN 0.258 nan 8.210 nan 0.000 0.410 889 M N 0.067 119.298 119.600 -0.614 0.000 2.073 889 M HA -0.311 4.137 4.480 -0.053 0.000 0.258 889 M C 2.442 177.862 176.300 -1.465 0.000 1.070 889 M CA 2.077 56.704 55.300 -1.121 0.000 1.103 889 M CB -0.435 31.599 32.600 -0.944 0.000 1.321 889 M HN 0.228 nan 8.290 nan 0.000 0.405 890 Q N -0.544 118.682 119.800 -0.958 0.000 2.135 890 Q HA -0.165 4.143 4.340 -0.053 0.000 0.204 890 Q C 2.115 177.860 176.000 -0.425 0.000 0.981 890 Q CA 1.668 57.116 55.803 -0.591 0.000 0.856 890 Q CB -0.284 28.149 28.738 -0.510 0.000 0.902 890 Q HN 0.612 nan 8.270 nan 0.000 0.425 891 A N -0.104 122.458 122.820 -0.431 0.000 1.929 891 A HA -0.135 4.154 4.320 -0.053 0.000 0.216 891 A C 2.204 179.623 177.584 -0.275 0.000 1.176 891 A CA 0.868 52.736 52.037 -0.282 0.000 0.628 891 A CB -0.675 18.168 19.000 -0.263 0.000 0.816 891 A HN 0.478 nan 8.150 nan 0.000 0.444 892 C N -1.879 117.148 119.300 -0.454 0.000 2.419 892 C HA -0.090 4.338 4.460 -0.053 0.000 0.283 892 C C 1.275 176.039 174.990 -0.377 0.000 1.373 892 C CA -0.041 58.730 59.018 -0.411 0.000 1.781 892 C CB -1.395 26.028 27.740 -0.529 0.000 1.886 892 C HN 0.803 nan 8.230 nan 0.000 0.520 893 W N 1.039 122.055 121.300 -0.473 0.000 3.151 893 W HA 0.550 5.187 4.660 -0.038 0.000 0.424 893 W C 0.679 177.092 176.519 -0.176 0.000 1.012 893 W CA -1.328 55.501 57.345 -0.860 0.000 2.018 893 W CB -1.273 27.533 29.460 -1.090 0.000 1.087 893 W HN 0.201 nan 8.180 nan 0.000 0.740 894 A N 0.947 123.868 122.820 0.169 0.000 2.477 894 A HA 0.230 4.519 4.320 -0.053 0.000 0.246 894 A C 1.192 178.976 177.584 0.334 0.000 1.078 894 A CA -0.064 52.100 52.037 0.211 0.000 0.770 894 A CB 0.669 19.757 19.000 0.148 0.000 1.011 894 A HN 0.328 nan 8.150 nan 0.000 0.494 895 L N 0.452 121.830 121.223 0.259 0.000 2.083 895 L HA -0.075 4.233 4.340 -0.053 0.000 0.209 895 L C 1.201 178.118 176.870 0.077 0.000 1.083 895 L CA 0.961 55.917 54.840 0.193 0.000 0.752 895 L CB -0.276 41.862 42.059 0.132 0.000 0.899 895 L HN 0.781 nan 8.230 nan 0.000 0.433 896 E N 0.831 121.035 120.200 0.006 0.000 2.070 896 E HA 0.071 4.390 4.350 -0.053 0.000 0.282 896 E C -1.759 174.793 176.600 -0.080 0.000 1.104 896 E CA -2.399 53.910 56.400 -0.151 0.000 0.876 896 E CB 0.996 30.380 29.700 -0.526 0.000 1.055 896 E HN -0.061 nan 8.360 nan 0.000 0.401 897 P HA -0.142 nan 4.420 nan 0.000 0.217 897 P C 1.004 178.311 177.300 0.011 0.000 1.148 897 P CA 1.213 64.327 63.100 0.023 0.000 0.828 897 P CB 0.256 31.961 31.700 0.009 0.000 0.783 898 T N -2.425 112.109 114.554 -0.034 0.000 3.085 898 T HA -0.053 4.265 4.350 -0.053 0.000 0.263 898 T C 1.229 176.005 174.700 0.127 0.000 1.127 898 T CA 0.762 62.872 62.100 0.017 0.000 1.103 898 T CB -0.742 68.131 68.868 0.009 0.000 0.921 898 T HN 0.329 nan 8.240 nan 0.000 0.510 899 H N -0.224 118.849 119.070 0.005 0.000 2.563 899 H HA 0.256 4.777 4.556 -0.059 0.000 0.264 899 H C 0.900 176.206 175.328 -0.036 0.000 0.957 899 H CA -0.401 55.639 56.048 -0.013 0.000 1.173 899 H CB 0.510 30.271 29.762 -0.002 0.000 1.420 899 H HN 0.119 nan 8.280 nan 0.000 0.551 900 R N 2.538 123.087 120.500 0.083 0.000 2.643 900 R HA 0.053 4.361 4.340 -0.053 0.000 0.270 900 R C -2.059 174.199 176.300 -0.071 0.000 1.061 900 R CA -1.437 54.660 56.100 -0.005 0.000 1.107 900 R CB 0.048 30.354 30.300 0.010 0.000 0.999 900 R HN 0.185 nan 8.270 nan 0.000 0.460 901 P HA 0.017 nan 4.420 nan 0.000 0.274 901 P C -0.542 176.622 177.300 -0.227 0.000 1.260 901 P CA -0.307 62.697 63.100 -0.160 0.000 0.793 901 P CB 0.513 32.104 31.700 -0.181 0.000 1.048 902 T N -3.577 110.853 114.554 -0.207 0.000 2.925 902 T HA 0.390 4.708 4.350 -0.053 0.000 0.285 902 T C 1.082 175.638 174.700 -0.240 0.000 1.021 902 T CA -0.547 61.394 62.100 -0.265 0.000 1.042 902 T CB 0.361 69.153 68.868 -0.126 0.000 1.037 902 T HN 0.171 nan 8.240 nan 0.000 0.481 903 F N 0.459 120.334 119.950 -0.124 0.000 2.126 903 F HA -0.109 4.402 4.527 -0.026 0.000 0.299 903 F C 2.894 178.627 175.800 -0.112 0.000 1.096 903 F CA 1.239 59.123 58.000 -0.193 0.000 1.255 903 F CB -0.272 38.620 39.000 -0.180 0.000 0.997 903 F HN 0.554 nan 8.300 nan 0.000 0.479 904 Q N 1.024 120.897 119.800 0.121 0.000 2.084 904 Q HA -0.245 4.064 4.340 -0.053 0.000 0.202 904 Q C 2.111 178.148 176.000 0.063 0.000 0.978 904 Q CA 1.935 57.789 55.803 0.085 0.000 0.844 904 Q CB -0.520 28.260 28.738 0.070 0.000 0.898 904 Q HN 0.552 nan 8.270 nan 0.000 0.426 905 Q N -0.388 119.429 119.800 0.027 0.000 2.030 905 Q HA -0.173 4.135 4.340 -0.053 0.000 0.204 905 Q C 2.054 178.093 176.000 0.065 0.000 0.986 905 Q CA 1.998 57.816 55.803 0.025 0.000 0.843 905 Q CB -0.271 28.448 28.738 -0.031 0.000 0.904 905 Q HN 0.565 nan 8.270 nan 0.000 0.420 906 I N 0.378 120.968 120.570 0.033 0.000 2.163 906 I HA -0.361 3.777 4.170 -0.053 0.000 0.243 906 I C 2.814 179.035 176.117 0.172 0.000 1.085 906 I CA 0.966 62.316 61.300 0.084 0.000 1.347 906 I CB -0.570 37.438 38.000 0.013 0.000 1.044 906 I HN 0.510 nan 8.210 nan 0.000 0.408 907 C N 0.495 119.871 119.300 0.128 0.000 2.367 907 C HA -0.243 4.186 4.460 -0.053 0.000 0.276 907 C C 3.300 178.372 174.990 0.137 0.000 1.195 907 C CA 2.076 61.177 59.018 0.137 0.000 1.756 907 C CB -0.924 26.881 27.740 0.110 0.000 2.046 907 C HN 0.523 nan 8.230 nan 0.000 0.453 908 S N -0.267 115.508 115.700 0.124 0.000 2.374 908 S HA -0.207 4.232 4.470 -0.053 0.000 0.227 908 S C 1.502 176.176 174.600 0.123 0.000 1.037 908 S CA 1.929 60.193 58.200 0.107 0.000 1.024 908 S CB -0.709 62.549 63.200 0.097 0.000 0.861 908 S HN 0.716 nan 8.310 nan 0.000 0.456 909 F N 1.953 121.917 119.950 0.024 0.000 2.134 909 F HA -0.048 4.456 4.527 -0.038 0.000 0.299 909 F C 1.771 177.586 175.800 0.025 0.000 1.097 909 F CA 1.266 59.275 58.000 0.015 0.000 1.264 909 F CB -0.262 38.739 39.000 0.002 0.000 1.001 909 F HN 0.094 nan 8.300 nan 0.000 0.479 910 L N -0.406 120.907 121.223 0.150 0.000 2.217 910 L HA -0.154 4.154 4.340 -0.053 0.000 0.211 910 L C 2.362 179.229 176.870 -0.004 0.000 1.107 910 L CA 0.977 55.861 54.840 0.074 0.000 0.783 910 L CB -0.696 41.483 42.059 0.201 0.000 0.919 910 L HN 0.181 nan 8.230 nan 0.000 0.442 911 Q N -0.367 119.447 119.800 0.024 0.000 2.123 911 Q HA -0.219 4.089 4.340 -0.053 0.000 0.199 911 Q C 2.041 178.018 176.000 -0.039 0.000 0.966 911 Q CA 1.148 56.964 55.803 0.021 0.000 0.845 911 Q CB 0.076 28.843 28.738 0.049 0.000 0.907 911 Q HN 0.299 nan 8.270 nan 0.000 0.439 912 E N 0.566 120.710 120.200 -0.094 0.000 2.047 912 E HA -0.177 4.141 4.350 -0.053 0.000 0.191 912 E C 1.972 178.453 176.600 -0.198 0.000 0.987 912 E CA 1.188 57.501 56.400 -0.144 0.000 0.799 912 E CB 0.126 29.711 29.700 -0.191 0.000 0.752 912 E HN 0.201 nan 8.360 nan 0.000 0.449 913 Q N -0.535 119.090 119.800 -0.292 0.000 2.170 913 Q HA -0.054 4.254 4.340 -0.053 0.000 0.203 913 Q C 2.056 177.960 176.000 -0.160 0.000 0.976 913 Q CA 1.366 57.008 55.803 -0.267 0.000 0.858 913 Q CB -0.269 28.277 28.738 -0.320 0.000 0.907 913 Q HN 0.352 nan 8.270 nan 0.000 0.433 914 A N 0.797 123.533 122.820 -0.140 0.000 2.066 914 A HA -0.079 4.209 4.320 -0.053 0.000 0.218 914 A C 0.970 178.501 177.584 -0.087 0.000 1.157 914 A CA 0.269 52.215 52.037 -0.153 0.000 0.670 914 A CB -0.027 18.848 19.000 -0.209 0.000 0.804 914 A HN 0.188 nan 8.150 nan 0.000 0.453 915 Q N 1.263 121.025 119.800 -0.064 0.000 2.247 915 Q HA 0.027 4.335 4.340 -0.053 0.000 0.288 915 Q C -0.157 175.818 176.000 -0.042 0.000 1.079 915 Q CA 0.401 56.181 55.803 -0.038 0.000 0.932 915 Q CB 0.224 28.936 28.738 -0.042 0.000 1.133 915 Q HN 0.654 nan 8.270 nan 0.000 0.377 916 E N 2.683 122.867 120.200 -0.026 0.000 2.316 916 E HA -0.009 4.309 4.350 -0.053 0.000 0.275 916 E C -0.472 176.113 176.600 -0.024 0.000 1.029 916 E CA -0.522 55.862 56.400 -0.026 0.000 0.871 916 E CB 0.726 30.416 29.700 -0.017 0.000 1.022 916 E HN 0.357 nan 8.360 nan 0.000 0.418 917 D N 1.855 122.240 120.400 -0.026 0.000 2.354 917 D HA 0.026 4.634 4.640 -0.053 0.000 0.238 917 D C 0.707 176.996 176.300 -0.017 0.000 1.250 917 D CA 0.291 54.278 54.000 -0.023 0.000 0.911 917 D CB 0.459 41.245 40.800 -0.023 0.000 1.163 917 D HN 0.530 nan 8.370 nan 0.000 0.456 918 R N 0.000 120.491 120.500 -0.015 0.000 2.786 918 R HA 0.000 4.308 4.340 -0.053 0.000 0.208 918 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 918 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 918 R HN 0.000 nan 8.270 nan 0.000 0.535