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 3bea_1_A DATA FIRST_RESID 547 DATA SEQUENCE QVRWKIIESY EGNSYTFIDP TQLPYNEKWE FPRNNLQFGK TLGAGAFGKV DATA SEQUENCE VEATAFGLGK EDAVLKVAVK MLKSTAHADE KEALMSELKI MSHLGQHENI DATA SEQUENCE VNLLGACTHG GPVLVITEYC CYGDLLNFLR RKSRVLXXXX XXXXXXSTLS DATA SEQUENCE TXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXRDLL HFSSQVAQGM AFLASKNCIH RDVAARNVLL TNGHVAKIGD DATA SEQUENCE FGLARDIMND SNYIVKGNAR LPVKWMAPES IFDCVYTVQS DVWSYGILLW DATA SEQUENCE EIFSLGLNPY PGILVNSKFY KLVKDGYQMA QPAFAPKNIY SIMQACWALE DATA SEQUENCE PTHRPTFQQI CSFLQEQAQE DRRER 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 547 Q HA 0.000 nan 4.340 nan 0.000 0.214 547 Q C 0.000 175.942 176.000 -0.097 0.000 1.003 547 Q CA 0.000 55.772 55.803 -0.051 0.000 1.022 547 Q CB 0.000 28.688 28.738 -0.083 0.000 1.108 548 V N 1.768 121.682 119.914 -0.000 0.000 3.380 548 V HA 0.297 4.449 4.120 0.054 0.000 0.307 548 V C 0.308 176.439 176.094 0.061 0.000 1.434 548 V CA 0.458 62.796 62.300 0.063 0.000 1.075 548 V CB -0.176 31.739 31.823 0.153 0.000 0.954 548 V HN 0.641 nan 8.190 nan 0.000 0.444 549 R N -1.417 119.094 120.500 0.018 0.000 2.596 549 R HA 0.367 4.739 4.340 0.054 0.000 0.267 549 R C -0.957 175.430 176.300 0.145 0.000 1.026 549 R CA -0.667 55.453 56.100 0.033 0.000 1.087 549 R CB 0.876 31.161 30.300 -0.024 0.000 1.132 549 R HN 0.106 nan 8.270 nan 0.000 0.531 550 W N 1.101 122.296 121.300 -0.174 0.000 2.137 550 W HA 0.302 4.995 4.660 0.056 0.000 0.344 550 W C 0.377 176.832 176.519 -0.107 0.000 1.286 550 W CA -0.158 57.092 57.345 -0.158 0.000 1.240 550 W CB 0.190 29.543 29.460 -0.179 0.000 1.141 550 W HN 0.565 nan 8.180 nan 0.000 0.579 551 K N 2.488 122.946 120.400 0.097 0.000 2.535 551 K HA 0.368 4.720 4.320 0.054 0.000 0.251 551 K C -1.157 175.445 176.600 0.003 0.000 0.942 551 K CA -0.696 55.611 56.287 0.034 0.000 0.798 551 K CB 1.223 33.719 32.500 -0.007 0.000 1.267 551 K HN 0.176 nan 8.250 nan 0.000 0.434 552 I N 6.292 126.864 120.570 0.004 0.000 2.441 552 I HA 0.268 4.470 4.170 0.054 0.000 0.287 552 I C 0.590 176.676 176.117 -0.051 0.000 1.049 552 I CA -0.403 60.883 61.300 -0.023 0.000 1.381 552 I CB 0.338 38.328 38.000 -0.016 0.000 1.409 552 I HN 0.616 nan 8.210 nan 0.000 0.523 553 I N 2.517 123.040 120.570 -0.079 0.000 3.023 553 I HA 0.605 4.807 4.170 0.054 0.000 0.312 553 I C -0.371 175.634 176.117 -0.186 0.000 1.056 553 I CA -1.008 60.230 61.300 -0.104 0.000 1.033 553 I CB 1.859 39.810 38.000 -0.081 0.000 1.233 553 I HN 0.410 nan 8.210 nan 0.000 0.462 554 E N 1.723 121.777 120.200 -0.244 0.000 2.249 554 E HA 0.455 4.837 4.350 0.054 0.000 0.280 554 E C -0.926 175.327 176.600 -0.578 0.000 1.016 554 E CA -0.532 55.590 56.400 -0.463 0.000 0.830 554 E CB 1.642 31.067 29.700 -0.458 0.000 1.081 554 E HN 0.559 nan 8.360 nan 0.000 0.395 555 S N 3.087 118.338 115.700 -0.748 0.000 2.594 555 S HA 0.430 4.932 4.470 0.054 0.000 0.296 555 S C -1.667 172.515 174.600 -0.697 0.000 1.124 555 S CA -0.587 57.266 58.200 -0.579 0.000 1.011 555 S CB 0.338 63.361 63.200 -0.294 0.000 1.016 555 S HN 0.430 nan 8.310 nan 0.000 0.485 556 Y N 2.274 122.513 120.300 -0.102 0.000 2.377 556 Y HA 0.420 5.002 4.550 0.053 0.000 0.339 556 Y C 1.075 176.983 175.900 0.012 0.000 1.011 556 Y CA -0.680 57.398 58.100 -0.038 0.000 1.093 556 Y CB 1.264 39.709 38.460 -0.025 0.000 1.201 556 Y HN 0.840 nan 8.280 nan 0.000 0.455 557 E N -0.172 120.155 120.200 0.212 0.000 2.971 557 E HA -0.239 4.143 4.350 0.054 0.000 0.271 557 E C 0.637 177.284 176.600 0.078 0.000 1.053 557 E CA 0.494 56.971 56.400 0.129 0.000 0.817 557 E CB -1.036 28.729 29.700 0.107 0.000 1.410 557 E HN 0.927 nan 8.360 nan 0.000 0.445 558 G N -0.128 108.704 108.800 0.052 0.000 2.553 558 G HA2 0.174 4.166 3.960 0.054 0.000 0.278 558 G HA3 0.174 4.166 3.960 0.054 0.000 0.278 558 G C 0.470 175.390 174.900 0.034 0.000 1.349 558 G CA 0.169 45.280 45.100 0.019 0.000 1.037 558 G HN 0.131 nan 8.290 nan 0.000 0.508 559 N N -1.185 117.528 118.700 0.020 0.000 2.354 559 N HA 0.056 4.829 4.740 0.054 0.000 0.179 559 N C 0.380 175.914 175.510 0.041 0.000 1.021 559 N CA 0.554 53.622 53.050 0.031 0.000 0.887 559 N CB 0.227 38.727 38.487 0.021 0.000 0.974 559 N HN 0.240 nan 8.380 nan 0.000 0.437 560 S N -0.732 114.980 115.700 0.020 0.000 2.536 560 S HA 0.355 4.857 4.470 0.054 0.000 0.298 560 S C -1.421 173.187 174.600 0.014 0.000 1.083 560 S CA -0.624 57.593 58.200 0.029 0.000 0.995 560 S CB 1.714 64.904 63.200 -0.017 0.000 1.058 560 S HN 0.143 nan 8.310 nan 0.000 0.488 561 Y N 1.240 121.474 120.300 -0.110 0.000 2.393 561 Y HA 0.442 5.024 4.550 0.053 0.000 0.341 561 Y C -0.238 175.485 175.900 -0.294 0.000 0.988 561 Y CA -0.435 57.500 58.100 -0.274 0.000 1.078 561 Y CB 1.520 39.728 38.460 -0.421 0.000 1.203 561 Y HN 0.541 nan 8.280 nan 0.000 0.453 562 T N 7.838 122.013 114.554 -0.632 0.000 2.832 562 T HA 0.200 4.582 4.350 0.054 0.000 0.313 562 T C 0.504 175.043 174.700 -0.269 0.000 1.035 562 T CA -0.047 61.864 62.100 -0.315 0.000 0.950 562 T CB -0.155 68.526 68.868 -0.312 0.000 0.984 562 T HN 0.606 nan 8.240 nan 0.000 0.486 563 F N 2.425 122.487 119.950 0.187 0.000 2.416 563 F HA 0.320 4.879 4.527 0.053 0.000 0.296 563 F C 1.123 176.990 175.800 0.111 0.000 1.099 563 F CA -0.011 58.132 58.000 0.239 0.000 1.427 563 F CB 0.240 39.379 39.000 0.232 0.000 1.079 563 F HN 0.487 nan 8.300 nan 0.000 0.536 564 I N -3.098 117.598 120.570 0.210 0.000 2.865 564 I HA 0.483 4.685 4.170 0.054 0.000 0.302 564 I C -1.575 174.510 176.117 -0.055 0.000 1.140 564 I CA -1.083 60.261 61.300 0.075 0.000 1.021 564 I CB 2.127 40.164 38.000 0.063 0.000 1.233 564 I HN -0.337 nan 8.210 nan 0.000 0.427 565 D N 5.595 125.961 120.400 -0.057 0.000 2.359 565 D HA 0.420 5.092 4.640 0.054 0.000 0.230 565 D C -1.852 174.379 176.300 -0.115 0.000 1.118 565 D CA -1.962 51.983 54.000 -0.091 0.000 0.844 565 D CB 1.870 42.643 40.800 -0.045 0.000 1.059 565 D HN 0.294 nan 8.370 nan 0.000 0.493 566 P HA -0.133 nan 4.420 nan 0.000 0.219 566 P C 1.160 178.436 177.300 -0.039 0.000 1.146 566 P CA 0.972 63.973 63.100 -0.165 0.000 0.808 566 P CB 0.229 31.817 31.700 -0.187 0.000 0.779 567 T N -1.149 113.386 114.554 -0.031 0.000 2.737 567 T HA -0.153 4.229 4.350 0.054 0.000 0.269 567 T C 0.955 175.659 174.700 0.006 0.000 1.040 567 T CA 1.280 63.376 62.100 -0.007 0.000 1.142 567 T CB -0.467 68.394 68.868 -0.012 0.000 0.861 567 T HN 0.214 nan 8.240 nan 0.000 0.456 568 Q N -0.286 119.514 119.800 -0.000 0.000 2.316 568 Q HA 0.546 4.918 4.340 0.054 0.000 0.215 568 Q C -0.322 175.694 176.000 0.027 0.000 1.020 568 Q CA -0.704 55.108 55.803 0.015 0.000 0.970 568 Q CB -0.027 28.718 28.738 0.013 0.000 1.187 568 Q HN 0.120 nan 8.270 nan 0.000 0.546 569 L N -0.305 120.942 121.223 0.039 0.000 3.709 569 L HA -0.212 4.160 4.340 0.054 0.000 0.626 569 L C -2.151 174.765 176.870 0.076 0.000 1.119 569 L CA 0.057 54.929 54.840 0.054 0.000 0.996 569 L CB -1.966 40.123 42.059 0.050 0.000 1.327 569 L HN 0.575 nan 8.230 nan 0.000 0.808 570 P HA -0.046 nan 4.420 nan 0.000 0.302 570 P C -0.042 177.374 177.300 0.193 0.000 1.301 570 P CA -0.306 62.872 63.100 0.129 0.000 0.770 570 P CB 0.239 32.014 31.700 0.125 0.000 1.458 571 Y N 0.960 121.312 120.300 0.086 0.000 2.597 571 Y HA 0.057 4.637 4.550 0.051 0.000 0.336 571 Y C 0.453 176.449 175.900 0.159 0.000 1.216 571 Y CA -0.324 57.849 58.100 0.123 0.000 1.463 571 Y CB -0.385 38.133 38.460 0.097 0.000 1.303 571 Y HN 0.136 nan 8.280 nan 0.000 0.576 572 N N 5.281 123.851 118.700 -0.216 0.000 2.420 572 N HA 0.039 4.811 4.740 0.054 0.000 0.249 572 N C 0.137 175.215 175.510 -0.721 0.000 1.033 572 N CA -0.097 52.778 53.050 -0.292 0.000 0.944 572 N CB 0.547 39.006 38.487 -0.046 0.000 1.113 572 N HN 0.723 nan 8.380 nan 0.000 0.502 573 E N 2.602 122.491 120.200 -0.518 0.000 2.515 573 E HA -0.164 4.218 4.350 0.054 0.000 0.201 573 E C 1.026 177.511 176.600 -0.193 0.000 1.071 573 E CA 0.376 56.550 56.400 -0.376 0.000 0.880 573 E CB 0.096 29.770 29.700 -0.042 0.000 0.828 573 E HN 0.740 nan 8.360 nan 0.000 0.540 574 K N -0.738 119.499 120.400 -0.272 0.000 2.365 574 K HA -0.117 4.236 4.320 0.054 0.000 0.199 574 K C 1.339 177.791 176.600 -0.246 0.000 1.045 574 K CA 0.726 56.849 56.287 -0.274 0.000 0.962 574 K CB -0.268 31.986 32.500 -0.409 0.000 0.759 574 K HN 0.102 nan 8.250 nan 0.000 0.469 575 W N 2.061 123.357 121.300 -0.005 0.000 3.139 575 W HA 0.146 4.835 4.660 0.048 0.000 0.260 575 W C 0.265 176.941 176.519 0.263 0.000 1.312 575 W CA -0.735 56.704 57.345 0.157 0.000 1.606 575 W CB 0.247 29.876 29.460 0.282 0.000 1.118 575 W HN 0.062 nan 8.180 nan 0.000 0.675 576 E N 1.189 121.653 120.200 0.439 0.000 2.415 576 E HA 0.051 4.433 4.350 0.054 0.000 0.263 576 E C -1.104 175.723 176.600 0.379 0.000 0.995 576 E CA 0.185 56.840 56.400 0.424 0.000 0.915 576 E CB 0.046 29.953 29.700 0.347 0.000 0.951 576 E HN 0.002 nan 8.360 nan 0.000 0.449 577 F N 5.259 125.319 119.950 0.183 0.000 2.556 577 F HA 0.502 5.059 4.527 0.051 0.000 0.314 577 F C -2.388 173.470 175.800 0.098 0.000 1.106 577 F CA -2.758 55.319 58.000 0.128 0.000 0.911 577 F CB 1.854 40.929 39.000 0.125 0.000 1.190 577 F HN 0.360 nan 8.300 nan 0.000 0.448 578 P HA 0.141 nan 4.420 nan 0.000 0.264 578 P C 0.472 177.528 177.300 -0.407 0.000 1.229 578 P CA 0.198 62.999 63.100 -0.498 0.000 0.780 578 P CB 0.616 32.005 31.700 -0.518 0.000 0.808 579 R N 5.037 125.473 120.500 -0.108 0.000 2.103 579 R HA -0.252 4.120 4.340 0.054 0.000 0.242 579 R C 1.674 177.933 176.300 -0.068 0.000 1.142 579 R CA 1.939 58.031 56.100 -0.013 0.000 0.960 579 R CB -0.404 29.910 30.300 0.023 0.000 0.858 579 R HN 0.468 nan 8.270 nan 0.000 0.439 580 N N -0.094 118.547 118.700 -0.098 0.000 2.364 580 N HA -0.114 4.658 4.740 0.054 0.000 0.183 580 N C 0.304 175.768 175.510 -0.077 0.000 1.022 580 N CA 0.605 53.601 53.050 -0.091 0.000 0.883 580 N CB 0.009 38.444 38.487 -0.088 0.000 0.965 580 N HN 0.283 nan 8.380 nan 0.000 0.438 581 N N 0.533 119.180 118.700 -0.089 0.000 2.370 581 N HA 0.046 4.818 4.740 0.054 0.000 0.198 581 N C -0.984 174.739 175.510 0.356 0.000 1.156 581 N CA 0.153 53.251 53.050 0.081 0.000 0.839 581 N CB 0.214 38.647 38.487 -0.090 0.000 0.989 581 N HN 0.156 nan 8.380 nan 0.000 0.468 582 L N 0.816 122.131 121.223 0.153 0.000 2.296 582 L HA 0.333 4.705 4.340 0.054 0.000 0.286 582 L C 0.047 176.822 176.870 -0.158 0.000 1.023 582 L CA -0.392 54.452 54.840 0.007 0.000 0.812 582 L CB 1.610 43.559 42.059 -0.184 0.000 1.223 582 L HN 0.009 nan 8.230 nan 0.000 0.421 583 Q N 3.375 123.151 119.800 -0.040 0.000 2.348 583 Q HA 0.404 4.776 4.340 0.054 0.000 0.265 583 Q C -1.305 174.653 176.000 -0.069 0.000 0.998 583 Q CA -0.654 55.125 55.803 -0.040 0.000 0.831 583 Q CB 0.855 29.720 28.738 0.211 0.000 1.251 583 Q HN 0.358 nan 8.270 nan 0.000 0.456 584 F N 1.855 121.827 119.950 0.037 0.000 2.429 584 F HA 0.462 5.019 4.527 0.049 0.000 0.348 584 F C 1.112 176.897 175.800 -0.024 0.000 1.109 584 F CA 0.278 58.275 58.000 -0.005 0.000 1.232 584 F CB 1.158 40.156 39.000 -0.003 0.000 1.157 584 F HN 0.676 nan 8.300 nan 0.000 0.564 585 G N 1.907 110.812 108.800 0.174 0.000 3.247 585 G HA2 0.359 4.351 3.960 0.054 0.000 0.163 585 G HA3 0.359 4.351 3.960 0.054 0.000 0.163 585 G C -0.771 174.135 174.900 0.010 0.000 1.206 585 G CA -0.845 44.284 45.100 0.048 0.000 0.918 585 G HN 0.574 nan 8.290 nan 0.000 0.625 586 K N -0.076 120.307 120.400 -0.029 0.000 2.202 586 K HA 0.387 4.739 4.320 0.054 0.000 0.264 586 K C -0.734 175.834 176.600 -0.054 0.000 1.010 586 K CA -0.082 56.183 56.287 -0.037 0.000 0.940 586 K CB 0.728 33.209 32.500 -0.033 0.000 0.983 586 K HN 0.161 nan 8.250 nan 0.000 0.475 587 T N 3.400 117.917 114.554 -0.061 0.000 2.779 587 T HA 0.130 4.512 4.350 0.054 0.000 0.296 587 T C 1.219 175.885 174.700 -0.055 0.000 0.938 587 T CA -0.416 61.639 62.100 -0.075 0.000 1.119 587 T CB 0.342 69.160 68.868 -0.083 0.000 0.891 587 T HN 0.520 nan 8.240 nan 0.000 0.526 588 L N 2.459 123.650 121.223 -0.054 0.000 2.162 588 L HA 0.334 4.706 4.340 0.054 0.000 0.205 588 L C 1.442 178.277 176.870 -0.059 0.000 1.086 588 L CA 0.316 55.133 54.840 -0.039 0.000 0.778 588 L CB -0.145 41.900 42.059 -0.023 0.000 0.928 588 L HN 0.759 nan 8.230 nan 0.000 0.446 589 G N -1.236 107.519 108.800 -0.074 0.000 2.523 589 G HA2 0.670 4.663 3.960 0.054 0.000 0.291 589 G HA3 0.670 4.663 3.960 0.054 0.000 0.291 589 G C -2.170 172.680 174.900 -0.085 0.000 1.450 589 G CA 0.131 45.184 45.100 -0.078 0.000 0.790 589 G HN 0.114 nan 8.290 nan 0.000 0.496 590 A N -1.030 121.737 122.820 -0.087 0.000 2.577 590 A HA 0.924 5.276 4.320 0.054 0.000 0.297 590 A C 0.087 177.603 177.584 -0.113 0.000 1.060 590 A CA 0.381 52.361 52.037 -0.096 0.000 0.697 590 A CB 1.332 20.274 19.000 -0.097 0.000 1.281 590 A HN 2.114 nan 8.150 nan 0.000 0.402 591 G N -0.404 108.320 108.800 -0.127 0.000 2.990 591 G HA2 0.657 4.649 3.960 0.054 0.000 0.208 591 G HA3 0.657 4.649 3.960 0.054 0.000 0.208 591 G C 1.057 175.799 174.900 -0.264 0.000 1.334 591 G CA 0.329 45.320 45.100 -0.182 0.000 1.024 591 G HN 1.694 nan 8.290 nan 0.000 0.574 592 A N -1.196 121.342 122.820 -0.470 0.000 1.930 592 A HA 0.176 4.528 4.320 0.054 0.000 0.217 592 A C 1.757 178.943 177.584 -0.663 0.000 1.175 592 A CA 1.605 53.209 52.037 -0.722 0.000 0.627 592 A CB -0.414 17.849 19.000 -1.229 0.000 0.815 592 A HN 0.447 nan 8.150 nan 0.000 0.443 593 F N -1.666 118.233 119.950 -0.084 0.000 2.727 593 F HA 0.453 5.013 4.527 0.054 0.000 0.302 593 F C 1.236 176.978 175.800 -0.096 0.000 1.107 593 F CA 0.046 57.991 58.000 -0.092 0.000 1.277 593 F CB 0.068 39.019 39.000 -0.083 0.000 1.079 593 F HN 0.299 nan 8.300 nan 0.000 0.594 594 G N 0.343 109.166 108.800 0.038 0.000 2.687 594 G HA2 0.624 4.616 3.960 0.054 0.000 0.291 594 G HA3 0.624 4.616 3.960 0.054 0.000 0.291 594 G C -1.698 173.166 174.900 -0.059 0.000 1.420 594 G CA -0.939 44.154 45.100 -0.012 0.000 0.796 594 G HN 0.050 nan 8.290 nan 0.000 0.485 595 K N -1.597 118.758 120.400 -0.075 0.000 2.536 595 K HA 0.749 5.101 4.320 0.054 0.000 0.269 595 K C -1.851 174.691 176.600 -0.097 0.000 0.965 595 K CA -0.911 55.321 56.287 -0.092 0.000 0.860 595 K CB 2.350 34.784 32.500 -0.111 0.000 1.423 595 K HN 0.381 nan 8.250 nan 0.000 0.438 596 V N 1.893 121.750 119.914 -0.094 0.000 2.448 596 V HA 0.448 4.600 4.120 0.054 0.000 0.295 596 V C -0.432 175.606 176.094 -0.093 0.000 1.025 596 V CA -0.695 61.553 62.300 -0.088 0.000 0.859 596 V CB 1.412 33.187 31.823 -0.080 0.000 0.988 596 V HN 0.649 nan 8.190 nan 0.000 0.431 597 V N 1.674 121.528 119.914 -0.100 0.000 2.715 597 V HA 0.679 4.831 4.120 0.054 0.000 0.310 597 V C -0.231 175.839 176.094 -0.041 0.000 1.054 597 V CA -0.767 61.474 62.300 -0.099 0.000 0.928 597 V CB 1.871 33.572 31.823 -0.202 0.000 1.007 597 V HN 0.897 nan 8.190 nan 0.000 0.437 598 E N 1.818 121.982 120.200 -0.059 0.000 2.366 598 E HA 0.674 5.057 4.350 0.054 0.000 0.266 598 E C -0.271 176.300 176.600 -0.048 0.000 1.051 598 E CA 0.009 56.329 56.400 -0.134 0.000 0.884 598 E CB 1.474 31.003 29.700 -0.285 0.000 1.006 598 E HN 1.261 nan 8.360 nan 0.000 0.417 599 A N 2.579 125.343 122.820 -0.094 0.000 2.609 599 A HA 0.478 4.830 4.320 0.054 0.000 0.291 599 A C -0.990 176.492 177.584 -0.170 0.000 1.096 599 A CA -0.735 51.282 52.037 -0.033 0.000 0.684 599 A CB 1.953 21.012 19.000 0.099 0.000 1.282 599 A HN 0.532 nan 8.150 nan 0.000 0.412 600 T N 1.509 115.946 114.554 -0.196 0.000 2.799 600 T HA 0.630 5.012 4.350 0.054 0.000 0.286 600 T C 0.097 174.512 174.700 -0.476 0.000 0.973 600 T CA 0.374 62.245 62.100 -0.382 0.000 1.035 600 T CB 1.245 69.838 68.868 -0.459 0.000 0.932 600 T HN 1.318 nan 8.240 nan 0.000 0.469 601 A N 3.198 125.727 122.820 -0.484 0.000 2.318 601 A HA 0.792 5.144 4.320 0.054 0.000 0.324 601 A C -0.925 176.428 177.584 -0.386 0.000 1.170 601 A CA -0.698 51.158 52.037 -0.302 0.000 0.810 601 A CB 0.361 19.189 19.000 -0.287 0.000 1.198 601 A HN 0.748 nan 8.150 nan 0.000 0.484 602 F N 1.336 121.399 119.950 0.189 0.000 2.411 602 F HA 0.551 5.109 4.527 0.052 0.000 0.352 602 F C 1.207 177.140 175.800 0.221 0.000 1.123 602 F CA 0.301 58.385 58.000 0.140 0.000 1.044 602 F CB 1.832 40.876 39.000 0.074 0.000 1.135 602 F HN 1.001 nan 8.300 nan 0.000 0.461 603 G N 3.404 112.376 108.800 0.286 0.000 2.291 603 G HA2 -0.266 3.726 3.960 0.054 0.000 0.271 603 G HA3 -0.266 3.726 3.960 0.054 0.000 0.271 603 G C -0.799 174.296 174.900 0.326 0.000 1.099 603 G CA -0.402 44.847 45.100 0.249 0.000 0.919 603 G HN 0.746 nan 8.290 nan 0.000 0.496 604 L N 0.675 122.013 121.223 0.191 0.000 2.282 604 L HA 0.703 5.075 4.340 0.054 0.000 0.288 604 L C 0.974 177.875 176.870 0.052 0.000 1.033 604 L CA 0.823 55.708 54.840 0.075 0.000 0.807 604 L CB 1.025 42.937 42.059 -0.246 0.000 1.209 604 L HN 1.752 nan 8.230 nan 0.000 0.423 605 G N 3.872 112.724 108.800 0.087 0.000 2.627 605 G HA2 -0.234 3.758 3.960 0.054 0.000 0.214 605 G HA3 -0.234 3.758 3.960 0.054 0.000 0.214 605 G C 0.155 175.085 174.900 0.051 0.000 1.331 605 G CA 0.036 45.170 45.100 0.057 0.000 0.891 605 G HN 0.728 nan 8.290 nan 0.000 0.539 606 K N 0.136 120.552 120.400 0.027 0.000 2.097 606 K HA -0.027 4.325 4.320 0.054 0.000 0.205 606 K C 1.960 178.573 176.600 0.022 0.000 1.050 606 K CA 1.620 57.917 56.287 0.017 0.000 0.938 606 K CB -0.074 32.428 32.500 0.004 0.000 0.718 606 K HN 0.465 nan 8.250 nan 0.000 0.442 607 E N 1.134 121.348 120.200 0.022 0.000 2.478 607 E HA -0.076 4.306 4.350 0.054 0.000 0.194 607 E C -0.439 176.181 176.600 0.034 0.000 1.045 607 E CA 0.587 57.000 56.400 0.022 0.000 0.868 607 E CB -0.448 29.261 29.700 0.014 0.000 0.885 607 E HN 0.450 nan 8.360 nan 0.000 0.505 608 D N 0.243 120.672 120.400 0.048 0.000 2.745 608 D HA -0.206 4.466 4.640 0.054 0.000 0.225 608 D C -0.050 176.289 176.300 0.066 0.000 1.212 608 D CA 0.793 54.838 54.000 0.076 0.000 0.632 608 D CB -1.411 39.442 40.800 0.089 0.000 0.994 608 D HN 0.212 nan 8.370 nan 0.000 0.407 609 A N -0.203 122.638 122.820 0.035 0.000 2.296 609 A HA 0.604 4.956 4.320 0.054 0.000 0.264 609 A C 0.307 177.894 177.584 0.005 0.000 1.097 609 A CA -0.558 51.490 52.037 0.019 0.000 0.811 609 A CB 1.137 20.135 19.000 -0.003 0.000 1.072 609 A HN 0.507 nan 8.150 nan 0.000 0.495 610 V N 1.732 121.637 119.914 -0.015 0.000 2.333 610 V HA 0.498 4.650 4.120 0.054 0.000 0.274 610 V C -0.103 175.901 176.094 -0.150 0.000 1.028 610 V CA 0.012 62.251 62.300 -0.102 0.000 0.851 610 V CB -0.031 31.773 31.823 -0.031 0.000 1.000 610 V HN 0.780 nan 8.190 nan 0.000 0.456 611 L N 2.476 123.573 121.223 -0.210 0.000 2.469 611 L HA 0.780 5.152 4.340 0.054 0.000 0.256 611 L C -0.611 176.134 176.870 -0.210 0.000 1.006 611 L CA -1.195 53.545 54.840 -0.166 0.000 0.832 611 L CB 2.181 44.178 42.059 -0.103 0.000 1.421 611 L HN 0.167 nan 8.230 nan 0.000 0.410 612 K N 2.261 122.559 120.400 -0.169 0.000 2.412 612 K HA 0.446 4.798 4.320 0.054 0.000 0.281 612 K C -0.245 176.277 176.600 -0.130 0.000 1.027 612 K CA -0.074 56.082 56.287 -0.217 0.000 0.989 612 K CB 1.561 33.898 32.500 -0.271 0.000 0.935 612 K HN 0.643 nan 8.250 nan 0.000 0.475 613 V N -1.716 118.103 119.914 -0.158 0.000 3.141 613 V HA 0.855 5.007 4.120 0.054 0.000 0.312 613 V C -0.614 175.460 176.094 -0.033 0.000 1.157 613 V CA -1.333 60.931 62.300 -0.060 0.000 1.041 613 V CB 1.946 33.703 31.823 -0.109 0.000 1.071 613 V HN 0.701 nan 8.190 nan 0.000 0.441 614 A N 1.330 124.173 122.820 0.039 0.000 2.312 614 A HA 0.873 5.225 4.320 0.054 0.000 0.326 614 A C -0.623 176.968 177.584 0.012 0.000 1.172 614 A CA -0.662 51.398 52.037 0.040 0.000 0.821 614 A CB 1.387 20.425 19.000 0.064 0.000 1.166 614 A HN 1.437 nan 8.150 nan 0.000 0.493 615 V N 2.736 122.665 119.914 0.025 0.000 2.483 615 V HA 0.396 4.548 4.120 0.054 0.000 0.297 615 V C 0.038 176.124 176.094 -0.013 0.000 1.027 615 V CA -0.689 61.638 62.300 0.045 0.000 0.855 615 V CB 1.496 33.439 31.823 0.200 0.000 0.995 615 V HN 0.964 nan 8.190 nan 0.000 0.424 616 K N 6.394 126.775 120.400 -0.031 0.000 2.130 616 K HA 0.888 5.240 4.320 0.054 0.000 0.268 616 K C -0.596 175.968 176.600 -0.059 0.000 0.983 616 K CA -0.563 55.690 56.287 -0.058 0.000 0.893 616 K CB 1.354 33.815 32.500 -0.065 0.000 1.066 616 K HN 0.860 nan 8.250 nan 0.000 0.450 617 M N 2.312 121.867 119.600 -0.076 0.000 2.773 617 M HA 0.363 4.875 4.480 0.054 0.000 0.270 617 M C -1.704 174.555 176.300 -0.068 0.000 1.238 617 M CA -1.086 54.171 55.300 -0.073 0.000 0.832 617 M CB 1.167 33.710 32.600 -0.095 0.000 1.672 617 M HN 0.375 nan 8.290 nan 0.000 0.480 618 L N 1.643 122.832 121.223 -0.057 0.000 2.439 618 L HA 0.515 4.887 4.340 0.054 0.000 0.261 618 L C 0.350 177.188 176.870 -0.054 0.000 1.153 618 L CA -0.686 54.129 54.840 -0.043 0.000 0.808 618 L CB 0.997 43.034 42.059 -0.037 0.000 1.126 618 L HN 0.734 nan 8.230 nan 0.000 0.460 619 K N 0.009 120.382 120.400 -0.045 0.000 2.362 619 K HA 0.248 4.600 4.320 0.054 0.000 0.245 619 K C 1.066 177.630 176.600 -0.060 0.000 1.040 619 K CA -0.563 55.688 56.287 -0.060 0.000 0.961 619 K CB 0.890 33.350 32.500 -0.066 0.000 1.252 619 K HN 0.490 nan 8.250 nan 0.000 0.503 620 S N 0.244 115.907 115.700 -0.063 0.000 2.406 620 S HA -0.089 4.413 4.470 0.054 0.000 0.228 620 S C 1.558 176.103 174.600 -0.093 0.000 1.020 620 S CA 1.228 59.393 58.200 -0.059 0.000 0.965 620 S CB -0.082 63.091 63.200 -0.044 0.000 0.798 620 S HN 0.561 nan 8.310 nan 0.000 0.488 621 T N 2.253 116.743 114.554 -0.106 0.000 3.113 621 T HA 0.222 4.604 4.350 0.054 0.000 0.263 621 T C 0.719 175.212 174.700 -0.345 0.000 1.143 621 T CA 0.542 62.542 62.100 -0.167 0.000 1.090 621 T CB -0.259 68.554 68.868 -0.091 0.000 0.922 621 T HN 0.423 nan 8.240 nan 0.000 0.521 622 A N 1.878 124.564 122.820 -0.224 0.000 2.409 622 A HA 0.442 4.794 4.320 0.054 0.000 0.262 622 A C 0.286 177.688 177.584 -0.303 0.000 1.113 622 A CA -0.377 51.535 52.037 -0.208 0.000 0.790 622 A CB 0.300 19.259 19.000 -0.068 0.000 1.046 622 A HN 0.349 nan 8.150 nan 0.000 0.496 623 H N 1.318 120.391 119.070 0.004 0.000 3.463 623 H HA 0.566 5.151 4.556 0.048 0.000 0.213 623 H C 1.717 177.028 175.328 -0.028 0.000 1.629 623 H CA 0.066 56.108 56.048 -0.010 0.000 1.681 623 H CB 0.441 30.196 29.762 -0.012 0.000 1.239 623 H HN 0.622 nan 8.280 nan 0.000 0.948 624 A N 0.273 123.175 122.820 0.137 0.000 1.897 624 A HA -0.139 4.213 4.320 0.054 0.000 0.215 624 A C 1.732 179.320 177.584 0.006 0.000 1.181 624 A CA 1.784 53.847 52.037 0.044 0.000 0.620 624 A CB -0.544 18.471 19.000 0.026 0.000 0.821 624 A HN 0.557 nan 8.150 nan 0.000 0.443 625 D N -0.107 120.295 120.400 0.005 0.000 2.149 625 D HA -0.128 4.544 4.640 0.054 0.000 0.198 625 D C 1.827 178.066 176.300 -0.102 0.000 0.990 625 D CA 1.578 55.547 54.000 -0.051 0.000 0.839 625 D CB -0.247 40.515 40.800 -0.063 0.000 0.948 625 D HN 0.531 nan 8.370 nan 0.000 0.460 626 E N 0.308 120.444 120.200 -0.106 0.000 2.107 626 E HA -0.031 4.351 4.350 0.054 0.000 0.191 626 E C 1.933 178.477 176.600 -0.094 0.000 0.982 626 E CA 0.676 56.986 56.400 -0.150 0.000 0.809 626 E CB 0.058 29.680 29.700 -0.131 0.000 0.756 626 E HN 0.219 nan 8.360 nan 0.000 0.459 627 K N 0.604 120.969 120.400 -0.060 0.000 2.057 627 K HA -0.138 4.215 4.320 0.054 0.000 0.207 627 K C 2.009 178.573 176.600 -0.061 0.000 1.049 627 K CA 1.286 57.541 56.287 -0.053 0.000 0.931 627 K CB -0.055 32.426 32.500 -0.032 0.000 0.714 627 K HN 0.174 nan 8.250 nan 0.000 0.440 628 E N 0.560 120.727 120.200 -0.055 0.000 2.077 628 E HA -0.175 4.207 4.350 0.054 0.000 0.193 628 E C 2.094 178.656 176.600 -0.064 0.000 0.989 628 E CA 1.049 57.419 56.400 -0.051 0.000 0.800 628 E CB -0.112 29.563 29.700 -0.042 0.000 0.746 628 E HN 0.318 nan 8.360 nan 0.000 0.452 629 A N 1.262 124.032 122.820 -0.084 0.000 1.933 629 A HA -0.159 4.193 4.320 0.054 0.000 0.218 629 A C 2.146 179.676 177.584 -0.090 0.000 1.175 629 A CA 0.940 52.922 52.037 -0.091 0.000 0.628 629 A CB -0.423 18.502 19.000 -0.125 0.000 0.814 629 A HN 0.201 nan 8.150 nan 0.000 0.444 630 L N -0.898 120.270 121.223 -0.091 0.000 2.027 630 L HA -0.103 4.269 4.340 0.054 0.000 0.206 630 L C 2.317 179.123 176.870 -0.107 0.000 1.074 630 L CA 1.941 56.723 54.840 -0.097 0.000 0.745 630 L CB -0.563 41.442 42.059 -0.091 0.000 0.898 630 L HN 0.286 nan 8.230 nan 0.000 0.433 631 M N -1.222 118.318 119.600 -0.100 0.000 2.149 631 M HA -0.173 4.339 4.480 0.054 0.000 0.261 631 M C 2.540 178.798 176.300 -0.069 0.000 1.064 631 M CA 1.635 56.873 55.300 -0.103 0.000 1.102 631 M CB -1.470 31.081 32.600 -0.082 0.000 1.369 631 M HN 0.408 nan 8.290 nan 0.000 0.408 632 S N -0.126 115.540 115.700 -0.057 0.000 2.383 632 S HA -0.166 4.336 4.470 0.054 0.000 0.227 632 S C 1.866 176.438 174.600 -0.047 0.000 1.026 632 S CA 1.390 59.567 58.200 -0.039 0.000 0.981 632 S CB -0.062 63.114 63.200 -0.040 0.000 0.818 632 S HN 0.532 nan 8.310 nan 0.000 0.472 633 E N 0.376 120.528 120.200 -0.080 0.000 2.072 633 E HA -0.069 4.313 4.350 0.054 0.000 0.191 633 E C 2.127 178.656 176.600 -0.117 0.000 0.985 633 E CA 0.802 57.135 56.400 -0.112 0.000 0.801 633 E CB -0.228 29.382 29.700 -0.150 0.000 0.750 633 E HN 0.470 nan 8.360 nan 0.000 0.452 634 L N 0.735 121.886 121.223 -0.120 0.000 2.046 634 L HA -0.208 4.164 4.340 0.054 0.000 0.208 634 L C 2.185 179.016 176.870 -0.066 0.000 1.077 634 L CA 1.562 56.319 54.840 -0.139 0.000 0.747 634 L CB -0.169 41.785 42.059 -0.176 0.000 0.896 634 L HN 0.118 nan 8.230 nan 0.000 0.432 635 K N -0.143 120.256 120.400 -0.002 0.000 2.097 635 K HA -0.158 4.195 4.320 0.054 0.000 0.206 635 K C 1.970 178.625 176.600 0.090 0.000 1.049 635 K CA 1.388 57.720 56.287 0.075 0.000 0.933 635 K CB -0.090 32.450 32.500 0.066 0.000 0.717 635 K HN 0.345 nan 8.250 nan 0.000 0.442 636 I N 0.604 121.208 120.570 0.057 0.000 2.202 636 I HA -0.260 3.942 4.170 0.054 0.000 0.242 636 I C 2.161 178.360 176.117 0.136 0.000 1.091 636 I CA 0.879 62.248 61.300 0.115 0.000 1.368 636 I CB -0.178 37.884 38.000 0.103 0.000 1.058 636 I HN 0.185 nan 8.210 nan 0.000 0.410 637 M N 0.504 120.120 119.600 0.026 0.000 2.213 637 M HA -0.129 4.383 4.480 0.054 0.000 0.263 637 M C 2.617 178.905 176.300 -0.019 0.000 1.062 637 M CA 1.769 57.059 55.300 -0.017 0.000 1.105 637 M CB -1.467 31.036 32.600 -0.163 0.000 1.385 637 M HN 0.348 nan 8.290 nan 0.000 0.417 638 S N -1.151 114.532 115.700 -0.027 0.000 2.428 638 S HA -0.139 4.363 4.470 0.054 0.000 0.230 638 S C 1.969 176.752 174.600 0.305 0.000 1.014 638 S CA 0.922 59.185 58.200 0.104 0.000 0.957 638 S CB -0.801 62.513 63.200 0.190 0.000 0.784 638 S HN 0.572 nan 8.310 nan 0.000 0.499 639 H N 1.281 120.450 119.070 0.165 0.000 2.415 639 H HA 0.221 4.809 4.556 0.053 0.000 0.297 639 H C 1.975 177.404 175.328 0.169 0.000 1.048 639 H CA 0.995 57.142 56.048 0.164 0.000 1.365 639 H CB -0.098 29.738 29.762 0.123 0.000 1.421 639 H HN 0.356 nan 8.280 nan 0.000 0.533 640 L N 0.355 121.656 121.223 0.130 0.000 2.046 640 L HA -0.061 4.311 4.340 0.054 0.000 0.208 640 L C 1.322 178.318 176.870 0.211 0.000 1.077 640 L CA 1.030 55.946 54.840 0.127 0.000 0.747 640 L CB -0.560 41.674 42.059 0.292 0.000 0.896 640 L HN 0.573 nan 8.230 nan 0.000 0.432 641 G N -0.686 108.260 108.800 0.243 0.000 2.757 641 G HA2 -0.199 3.793 3.960 0.054 0.000 0.638 641 G HA3 -0.199 3.793 3.960 0.054 0.000 0.638 641 G C -0.691 174.378 174.900 0.282 0.000 1.344 641 G CA -0.715 44.551 45.100 0.277 0.000 0.855 641 G HN 0.207 nan 8.290 nan 0.000 0.537 642 Q N -0.114 119.789 119.800 0.172 0.000 2.260 642 Q HA 0.600 4.972 4.340 0.054 0.000 0.242 642 Q C 0.040 175.929 176.000 -0.186 0.000 0.932 642 Q CA -0.523 55.298 55.803 0.030 0.000 0.891 642 Q CB 1.580 30.344 28.738 0.043 0.000 1.222 642 Q HN 0.683 nan 8.270 nan 0.000 0.453 643 H N 0.407 119.237 119.070 -0.400 0.000 3.064 643 H HA 0.020 4.608 4.556 0.053 0.000 0.352 643 H C -0.007 175.166 175.328 -0.259 0.000 1.260 643 H CA -0.145 55.585 56.048 -0.529 0.000 1.160 643 H CB 1.619 30.675 29.762 -1.176 0.000 1.879 643 H HN 0.900 nan 8.280 nan 0.000 0.544 644 E N 1.767 121.606 120.200 -0.601 0.000 2.204 644 E HA -0.155 4.227 4.350 0.054 0.000 0.195 644 E C -0.028 176.540 176.600 -0.053 0.000 0.990 644 E CA 1.430 57.665 56.400 -0.275 0.000 0.821 644 E CB -0.008 29.508 29.700 -0.308 0.000 0.750 644 E HN 0.464 nan 8.360 nan 0.000 0.477 645 N N 0.309 119.102 118.700 0.155 0.000 2.273 645 N HA 0.281 5.053 4.740 0.054 0.000 0.231 645 N C -0.714 174.904 175.510 0.181 0.000 1.134 645 N CA -0.120 53.046 53.050 0.193 0.000 0.856 645 N CB 0.720 39.347 38.487 0.233 0.000 1.068 645 N HN 0.104 nan 8.380 nan 0.000 0.510 646 I N 0.741 121.399 120.570 0.147 0.000 2.530 646 I HA 0.256 4.458 4.170 0.054 0.000 0.297 646 I C -0.125 176.053 176.117 0.102 0.000 1.011 646 I CA -1.204 60.183 61.300 0.146 0.000 1.107 646 I CB 2.410 40.500 38.000 0.150 0.000 1.285 646 I HN -0.225 nan 8.210 nan 0.000 0.436 647 V N 6.214 126.200 119.914 0.120 0.000 2.409 647 V HA 0.018 4.170 4.120 0.054 0.000 0.270 647 V C 0.424 176.534 176.094 0.025 0.000 1.019 647 V CA -0.104 62.246 62.300 0.085 0.000 1.066 647 V CB -0.799 31.126 31.823 0.169 0.000 1.021 647 V HN 0.619 nan 8.190 nan 0.000 0.476 648 N N 3.515 122.219 118.700 0.008 0.000 2.524 648 N HA 0.301 5.073 4.740 0.054 0.000 0.283 648 N C -0.321 175.153 175.510 -0.059 0.000 1.142 648 N CA -0.690 52.354 53.050 -0.010 0.000 0.984 648 N CB 2.014 40.509 38.487 0.012 0.000 1.155 648 N HN 0.487 nan 8.380 nan 0.000 0.467 649 L N 2.190 123.331 121.223 -0.136 0.000 2.462 649 L HA 0.089 4.461 4.340 0.054 0.000 0.272 649 L C 0.698 177.460 176.870 -0.180 0.000 1.166 649 L CA 0.549 55.214 54.840 -0.292 0.000 0.880 649 L CB 0.147 41.825 42.059 -0.635 0.000 1.142 649 L HN 0.549 nan 8.230 nan 0.000 0.473 650 L N 4.570 125.738 121.223 -0.091 0.000 2.642 650 L HA 0.532 4.904 4.340 0.054 0.000 0.233 650 L C 0.893 177.884 176.870 0.203 0.000 1.077 650 L CA 0.339 55.225 54.840 0.077 0.000 0.879 650 L CB 0.048 42.089 42.059 -0.030 0.000 1.151 650 L HN 0.849 nan 8.230 nan 0.000 0.495 651 G N -0.236 108.632 108.800 0.113 0.000 2.313 651 G HA2 0.577 4.569 3.960 0.054 0.000 0.296 651 G HA3 0.577 4.569 3.960 0.054 0.000 0.296 651 G C -2.206 172.782 174.900 0.148 0.000 1.356 651 G CA 0.061 45.327 45.100 0.277 0.000 0.833 651 G HN 0.090 nan 8.290 nan 0.000 0.552 652 A N -1.601 121.382 122.820 0.271 0.000 2.604 652 A HA 0.684 5.036 4.320 0.054 0.000 0.295 652 A C -0.953 176.743 177.584 0.187 0.000 1.067 652 A CA -0.209 51.912 52.037 0.140 0.000 0.683 652 A CB 1.181 20.180 19.000 -0.002 0.000 1.281 652 A HN 1.806 nan 8.150 nan 0.000 0.407 653 C N 2.106 121.455 119.300 0.082 0.000 2.294 653 C HA 0.578 5.070 4.460 0.054 0.000 0.319 653 C C 1.419 176.365 174.990 -0.073 0.000 1.164 653 C CA 0.201 59.261 59.018 0.071 0.000 1.497 653 C CB -0.404 27.405 27.740 0.116 0.000 2.061 653 C HN 0.941 nan 8.230 nan 0.000 0.438 654 T N -2.518 111.910 114.554 -0.209 0.000 3.044 654 T HA 0.206 4.588 4.350 0.054 0.000 0.260 654 T C 0.301 174.705 174.700 -0.492 0.000 1.019 654 T CA 0.350 62.203 62.100 -0.412 0.000 0.921 654 T CB 0.026 68.509 68.868 -0.641 0.000 1.053 654 T HN 0.720 nan 8.240 nan 0.000 0.533 655 H N -0.251 118.856 119.070 0.061 0.000 2.821 655 H HA 0.560 5.128 4.556 0.020 0.000 0.373 655 H C 1.142 176.496 175.328 0.043 0.000 1.165 655 H CA -0.429 55.653 56.048 0.056 0.000 1.154 655 H CB 1.520 31.325 29.762 0.072 0.000 1.765 655 H HN 0.222 nan 8.280 nan 0.000 0.549 656 G N 0.357 109.255 108.800 0.164 0.000 2.153 656 G HA2 -0.012 3.980 3.960 0.054 0.000 0.252 656 G HA3 -0.012 3.980 3.960 0.054 0.000 0.252 656 G C 0.514 175.455 174.900 0.068 0.000 0.994 656 G CA 0.613 45.769 45.100 0.094 0.000 0.698 656 G HN 1.268 nan 8.290 nan 0.000 0.521 657 G N -1.598 107.240 108.800 0.063 0.000 2.356 657 G HA2 0.564 4.556 3.960 0.054 0.000 0.288 657 G HA3 0.564 4.556 3.960 0.054 0.000 0.288 657 G C -2.924 171.996 174.900 0.034 0.000 1.302 657 G CA 0.054 45.184 45.100 0.049 0.000 0.887 657 G HN 0.555 nan 8.290 nan 0.000 0.521 658 P HA 0.390 nan 4.420 nan 0.000 0.269 658 P C 0.188 177.486 177.300 -0.002 0.000 1.215 658 P CA -0.446 62.661 63.100 0.010 0.000 0.780 658 P CB 0.762 32.469 31.700 0.013 0.000 0.898 659 V N 3.749 123.640 119.914 -0.037 0.000 2.485 659 V HA 0.022 4.174 4.120 0.054 0.000 0.287 659 V C 0.487 176.555 176.094 -0.044 0.000 1.022 659 V CA 0.480 62.736 62.300 -0.073 0.000 1.067 659 V CB -0.597 31.159 31.823 -0.113 0.000 0.967 659 V HN 0.290 nan 8.190 nan 0.000 0.479 660 L N 5.843 127.052 121.223 -0.024 0.000 2.346 660 L HA 0.674 5.046 4.340 0.054 0.000 0.276 660 L C -0.641 176.214 176.870 -0.024 0.000 1.006 660 L CA -0.824 54.027 54.840 0.017 0.000 0.817 660 L CB 2.052 44.183 42.059 0.120 0.000 1.272 660 L HN 0.303 nan 8.230 nan 0.000 0.421 661 V N 4.081 123.972 119.914 -0.039 0.000 2.409 661 V HA 0.446 4.598 4.120 0.054 0.000 0.291 661 V C -0.042 176.019 176.094 -0.054 0.000 1.020 661 V CA -0.331 61.924 62.300 -0.075 0.000 0.848 661 V CB 1.894 33.645 31.823 -0.119 0.000 0.990 661 V HN 0.510 nan 8.190 nan 0.000 0.430 662 I N 5.279 125.813 120.570 -0.060 0.000 2.312 662 I HA 0.547 4.749 4.170 0.054 0.000 0.290 662 I C 0.513 176.576 176.117 -0.089 0.000 1.008 662 I CA -0.012 61.250 61.300 -0.063 0.000 1.226 662 I CB 1.667 39.611 38.000 -0.094 0.000 1.371 662 I HN 0.756 nan 8.210 nan 0.000 0.468 663 T N 1.011 115.525 114.554 -0.066 0.000 2.907 663 T HA 0.467 4.849 4.350 0.054 0.000 0.290 663 T C -0.298 174.386 174.700 -0.026 0.000 1.066 663 T CA -1.105 60.961 62.100 -0.057 0.000 1.012 663 T CB 1.317 70.156 68.868 -0.047 0.000 1.184 663 T HN 0.443 nan 8.240 nan 0.000 0.522 664 E N 0.353 120.543 120.200 -0.017 0.000 2.413 664 E HA 0.106 4.488 4.350 0.054 0.000 0.263 664 E C -1.197 175.418 176.600 0.025 0.000 1.015 664 E CA -0.231 56.168 56.400 -0.002 0.000 0.916 664 E CB 0.268 29.960 29.700 -0.013 0.000 0.947 664 E HN 0.557 nan 8.360 nan 0.000 0.440 665 Y N 2.674 122.918 120.300 -0.094 0.000 2.316 665 Y HA 0.194 4.776 4.550 0.053 0.000 0.331 665 Y C -0.763 175.062 175.900 -0.125 0.000 1.083 665 Y CA -1.266 56.767 58.100 -0.112 0.000 1.206 665 Y CB 0.694 39.083 38.460 -0.119 0.000 1.195 665 Y HN 0.470 nan 8.280 nan 0.000 0.497 666 C N 7.183 126.017 119.300 -0.776 0.000 2.239 666 C HA 0.175 4.667 4.460 0.054 0.000 0.323 666 C C 1.724 176.100 174.990 -1.024 0.000 1.205 666 C CA -1.010 57.601 59.018 -0.679 0.000 1.584 666 C CB -1.493 26.018 27.740 -0.380 0.000 2.201 666 C HN 1.133 nan 8.230 nan 0.000 0.475 667 C N 0.543 119.271 119.300 -0.953 0.000 2.432 667 C HA -0.055 4.437 4.460 0.054 0.000 0.282 667 C C 1.686 176.282 174.990 -0.658 0.000 1.388 667 C CA 0.624 59.119 59.018 -0.871 0.000 1.777 667 C CB -1.781 25.570 27.740 -0.648 0.000 1.882 667 C HN 0.856 nan 8.230 nan 0.000 0.520 668 Y N 1.979 122.079 120.300 -0.333 0.000 2.457 668 Y HA 0.417 4.999 4.550 0.054 0.000 0.263 668 Y C 1.941 177.740 175.900 -0.169 0.000 1.164 668 Y CA 0.513 58.471 58.100 -0.238 0.000 1.274 668 Y CB -0.189 38.041 38.460 -0.383 0.000 1.097 668 Y HN 0.650 nan 8.280 nan 0.000 0.523 669 G N 1.197 109.922 108.800 -0.125 0.000 2.542 669 G HA2 -0.257 3.735 3.960 0.054 0.000 0.235 669 G HA3 -0.257 3.735 3.960 0.054 0.000 0.235 669 G C -0.909 173.936 174.900 -0.092 0.000 1.286 669 G CA -0.303 44.736 45.100 -0.102 0.000 0.904 669 G HN 0.294 nan 8.290 nan 0.000 0.577 670 D N 0.316 120.686 120.400 -0.051 0.000 2.283 670 D HA 0.389 5.061 4.640 0.054 0.000 0.248 670 D C 1.621 177.921 176.300 0.000 0.000 1.072 670 D CA -0.271 53.708 54.000 -0.036 0.000 0.929 670 D CB 1.840 42.631 40.800 -0.015 0.000 1.182 670 D HN 0.691 nan 8.370 nan 0.000 0.433 671 L N 1.856 123.060 121.223 -0.033 0.000 2.093 671 L HA -0.116 4.256 4.340 0.054 0.000 0.208 671 L C 1.995 178.893 176.870 0.046 0.000 1.085 671 L CA 1.260 56.057 54.840 -0.072 0.000 0.755 671 L CB -0.952 41.006 42.059 -0.168 0.000 0.904 671 L HN 0.557 nan 8.230 nan 0.000 0.435 672 L N 0.192 121.454 121.223 0.065 0.000 2.017 672 L HA -0.228 4.144 4.340 0.054 0.000 0.208 672 L C 2.353 179.275 176.870 0.088 0.000 1.073 672 L CA 2.123 57.018 54.840 0.092 0.000 0.745 672 L CB -1.200 40.926 42.059 0.112 0.000 0.894 672 L HN 0.582 nan 8.230 nan 0.000 0.432 673 N N -0.988 117.765 118.700 0.087 0.000 2.120 673 N HA -0.277 4.495 4.740 0.054 0.000 0.188 673 N C 2.132 177.696 175.510 0.089 0.000 1.024 673 N CA 1.590 54.687 53.050 0.078 0.000 0.852 673 N CB -0.275 38.256 38.487 0.074 0.000 1.003 673 N HN 0.438 nan 8.380 nan 0.000 0.424 674 F N 1.923 121.861 119.950 -0.020 0.000 2.102 674 F HA -0.097 4.462 4.527 0.054 0.000 0.298 674 F C 2.207 177.988 175.800 -0.031 0.000 1.105 674 F CA 1.111 59.098 58.000 -0.022 0.000 1.239 674 F CB -0.407 38.567 39.000 -0.043 0.000 0.991 674 F HN -0.013 nan 8.300 nan 0.000 0.474 675 L N 0.046 121.285 121.223 0.026 0.000 2.012 675 L HA -0.231 4.141 4.340 0.054 0.000 0.210 675 L C 2.666 179.459 176.870 -0.129 0.000 1.073 675 L CA 1.696 56.491 54.840 -0.075 0.000 0.748 675 L CB -0.656 41.413 42.059 0.017 0.000 0.891 675 L HN 0.058 nan 8.230 nan 0.000 0.431 676 R N -0.872 119.593 120.500 -0.058 0.000 2.115 676 R HA -0.103 4.269 4.340 0.054 0.000 0.230 676 R C 2.413 178.663 176.300 -0.085 0.000 1.111 676 R CA 0.675 56.748 56.100 -0.045 0.000 0.976 676 R CB -0.175 30.129 30.300 0.006 0.000 0.870 676 R HN 0.167 nan 8.270 nan 0.000 0.445 677 R N 0.941 121.366 120.500 -0.124 0.000 2.073 677 R HA 0.006 4.378 4.340 0.054 0.000 0.229 677 R C 1.947 178.118 176.300 -0.215 0.000 1.120 677 R CA 1.155 57.168 56.100 -0.144 0.000 0.967 677 R CB -0.262 29.958 30.300 -0.134 0.000 0.862 677 R HN 0.004 nan 8.270 nan 0.000 0.436 678 K N 0.109 120.297 120.400 -0.354 0.000 2.147 678 K HA -0.010 4.342 4.320 0.054 0.000 0.205 678 K C 1.939 178.396 176.600 -0.238 0.000 1.049 678 K CA 1.057 57.125 56.287 -0.365 0.000 0.936 678 K CB -0.453 31.730 32.500 -0.529 0.000 0.722 678 K HN 0.073 nan 8.250 nan 0.000 0.446 679 S N 1.306 116.891 115.700 -0.192 0.000 2.469 679 S HA -0.116 4.387 4.470 0.054 0.000 0.238 679 S C 1.021 175.572 174.600 -0.082 0.000 0.998 679 S CA 0.645 58.768 58.200 -0.129 0.000 0.957 679 S CB 0.058 63.213 63.200 -0.075 0.000 0.764 679 S HN 0.416 nan 8.310 nan 0.000 0.514 680 R N 0.463 120.913 120.500 -0.084 0.000 2.734 680 R HA 0.330 4.703 4.340 0.054 0.000 0.395 680 R C 0.865 177.130 176.300 -0.058 0.000 1.096 680 R CA -0.070 55.998 56.100 -0.053 0.000 1.071 680 R CB -0.142 30.138 30.300 -0.034 0.000 1.348 680 R HN 0.266 nan 8.270 nan 0.000 0.600 681 V N -1.385 118.484 119.914 -0.075 0.000 2.337 681 V HA 0.095 4.247 4.120 0.054 0.000 0.210 681 V C 1.242 177.308 176.094 -0.047 0.000 1.053 681 V CA 0.053 62.311 62.300 -0.070 0.000 1.093 681 V CB -0.497 31.271 31.823 -0.091 0.000 0.690 681 V HN 0.292 nan 8.190 nan 0.000 0.475 694 T N 3.171 117.660 114.554 -0.107 0.000 2.918 694 T HA 0.389 4.771 4.350 0.054 0.000 0.302 694 T C 0.467 175.077 174.700 -0.151 0.000 1.045 694 T CA -0.378 61.638 62.100 -0.140 0.000 1.114 694 T CB 0.054 68.846 68.868 -0.128 0.000 0.965 694 T HN 0.555 nan 8.240 nan 0.000 0.540 695 L N 2.377 123.487 121.223 -0.188 0.000 2.456 695 L HA 0.229 4.602 4.340 0.054 0.000 0.272 695 L C 0.791 177.543 176.870 -0.197 0.000 1.189 695 L CA 0.025 54.757 54.840 -0.181 0.000 0.846 695 L CB 0.579 42.526 42.059 -0.186 0.000 1.111 695 L HN 0.627 nan 8.230 nan 0.000 0.475 696 S N 0.366 115.960 115.700 -0.177 0.000 2.689 696 S HA 0.336 4.838 4.470 0.054 0.000 0.306 696 S C -0.007 174.498 174.600 -0.158 0.000 1.104 696 S CA -0.598 57.511 58.200 -0.151 0.000 0.973 696 S CB 1.939 65.067 63.200 -0.121 0.000 1.121 696 S HN 0.731 nan 8.310 nan 0.000 0.523 754 D N 2.241 122.379 120.400 -0.437 0.000 2.097 754 D HA -0.025 4.647 4.640 0.054 0.000 0.197 754 D C 1.975 177.844 176.300 -0.719 0.000 0.984 754 D CA 1.421 55.087 54.000 -0.558 0.000 0.826 754 D CB 0.096 40.635 40.800 -0.436 0.000 0.973 754 D HN 0.207 nan 8.370 nan 0.000 0.460 755 L N 0.648 121.602 121.223 -0.448 0.000 2.083 755 L HA -0.146 4.226 4.340 0.054 0.000 0.209 755 L C 2.685 179.441 176.870 -0.191 0.000 1.083 755 L CA 0.658 55.262 54.840 -0.394 0.000 0.752 755 L CB -0.452 41.215 42.059 -0.654 0.000 0.899 755 L HN 0.023 nan 8.230 nan 0.000 0.433 756 L N -1.184 119.989 121.223 -0.082 0.000 2.046 756 L HA -0.227 4.145 4.340 0.054 0.000 0.208 756 L C 2.786 179.702 176.870 0.075 0.000 1.077 756 L CA 0.972 55.857 54.840 0.074 0.000 0.747 756 L CB -0.796 41.238 42.059 -0.043 0.000 0.896 756 L HN 0.331 nan 8.230 nan 0.000 0.432 757 H N -0.703 118.314 119.070 -0.088 0.000 2.353 757 H HA -0.113 4.476 4.556 0.054 0.000 0.300 757 H C 2.176 177.540 175.328 0.060 0.000 1.090 757 H CA 1.251 57.254 56.048 -0.075 0.000 1.327 757 H CB -0.385 29.250 29.762 -0.211 0.000 1.383 757 H HN 0.170 nan 8.280 nan 0.000 0.508 758 F N 1.036 121.082 119.950 0.160 0.000 2.102 758 F HA -0.168 4.392 4.527 0.054 0.000 0.298 758 F C 2.776 178.676 175.800 0.166 0.000 1.105 758 F CA 1.061 59.129 58.000 0.113 0.000 1.239 758 F CB -1.103 37.920 39.000 0.038 0.000 0.991 758 F HN 0.009 nan 8.300 nan 0.000 0.474 759 S N -0.387 115.546 115.700 0.388 0.000 2.374 759 S HA -0.194 4.308 4.470 0.054 0.000 0.227 759 S C 2.316 177.170 174.600 0.423 0.000 1.037 759 S CA 1.636 60.085 58.200 0.414 0.000 1.024 759 S CB -0.589 62.882 63.200 0.453 0.000 0.861 759 S HN 0.307 nan 8.310 nan 0.000 0.456 760 S N 1.247 117.142 115.700 0.325 0.000 2.371 760 S HA -0.071 4.432 4.470 0.054 0.000 0.224 760 S C 2.044 176.779 174.600 0.226 0.000 1.029 760 S CA 0.807 59.162 58.200 0.258 0.000 0.978 760 S CB -0.267 63.064 63.200 0.218 0.000 0.833 760 S HN 0.504 nan 8.310 nan 0.000 0.466 761 Q N 0.404 120.345 119.800 0.235 0.000 2.084 761 Q HA -0.066 4.306 4.340 0.054 0.000 0.202 761 Q C 2.227 178.346 176.000 0.199 0.000 0.978 761 Q CA 1.323 57.246 55.803 0.201 0.000 0.844 761 Q CB -0.275 28.587 28.738 0.207 0.000 0.898 761 Q HN 0.334 nan 8.270 nan 0.000 0.426 762 V N 0.726 120.788 119.914 0.247 0.000 2.358 762 V HA -0.246 3.906 4.120 0.054 0.000 0.246 762 V C 2.229 178.398 176.094 0.124 0.000 1.047 762 V CA 1.684 64.123 62.300 0.231 0.000 1.035 762 V CB -0.934 31.102 31.823 0.354 0.000 0.658 762 V HN 0.403 nan 8.190 nan 0.000 0.452 763 A N -0.262 122.652 122.820 0.156 0.000 1.940 763 A HA -0.265 4.087 4.320 0.054 0.000 0.219 763 A C 2.188 179.729 177.584 -0.072 0.000 1.176 763 A CA 1.838 53.825 52.037 -0.083 0.000 0.631 763 A CB -0.386 18.631 19.000 0.028 0.000 0.814 763 A HN 0.651 nan 8.150 nan 0.000 0.446 764 Q N -0.775 119.048 119.800 0.039 0.000 2.083 764 Q HA -0.087 4.285 4.340 0.054 0.000 0.198 764 Q C 2.239 178.186 176.000 -0.088 0.000 0.969 764 Q CA 1.318 57.156 55.803 0.058 0.000 0.838 764 Q CB -0.668 28.192 28.738 0.202 0.000 0.900 764 Q HN 0.633 nan 8.270 nan 0.000 0.436 765 G N 1.350 110.111 108.800 -0.066 0.000 2.440 765 G HA2 -0.223 3.769 3.960 0.054 0.000 0.218 765 G HA3 -0.223 3.769 3.960 0.054 0.000 0.218 765 G C 1.475 176.236 174.900 -0.231 0.000 1.154 765 G CA 0.758 45.765 45.100 -0.154 0.000 0.767 765 G HN 0.124 nan 8.290 nan 0.000 0.552 766 M N 0.995 120.362 119.600 -0.388 0.000 2.200 766 M HA 0.169 4.681 4.480 0.054 0.000 0.265 766 M C 2.994 178.912 176.300 -0.637 0.000 1.066 766 M CA 1.018 55.859 55.300 -0.766 0.000 1.127 766 M CB -1.163 30.457 32.600 -1.633 0.000 1.379 766 M HN 0.306 nan 8.290 nan 0.000 0.420 767 A N -0.261 122.343 122.820 -0.360 0.000 1.972 767 A HA -0.193 4.160 4.320 0.054 0.000 0.219 767 A C 2.105 179.644 177.584 -0.076 0.000 1.169 767 A CA 1.247 53.240 52.037 -0.075 0.000 0.635 767 A CB -0.989 18.029 19.000 0.030 0.000 0.810 767 A HN 0.425 nan 8.150 nan 0.000 0.446 768 F N 0.618 120.388 119.950 -0.301 0.000 2.084 768 F HA -0.109 4.449 4.527 0.052 0.000 0.296 768 F C 1.926 177.595 175.800 -0.218 0.000 1.111 768 F CA 1.636 59.456 58.000 -0.300 0.000 1.224 768 F CB -0.319 38.316 39.000 -0.608 0.000 0.991 768 F HN 0.136 nan 8.300 nan 0.000 0.471 769 L N 0.171 121.253 121.223 -0.234 0.000 2.012 769 L HA -0.263 4.109 4.340 0.054 0.000 0.210 769 L C 2.817 179.515 176.870 -0.287 0.000 1.073 769 L CA 1.413 56.056 54.840 -0.328 0.000 0.748 769 L CB -1.419 40.403 42.059 -0.394 0.000 0.891 769 L HN 0.282 nan 8.230 nan 0.000 0.431 770 A N 0.171 122.874 122.820 -0.196 0.000 1.978 770 A HA -0.224 4.128 4.320 0.054 0.000 0.220 770 A C 2.467 179.982 177.584 -0.116 0.000 1.170 770 A CA 2.007 53.994 52.037 -0.083 0.000 0.636 770 A CB -0.654 18.390 19.000 0.073 0.000 0.810 770 A HN 0.564 nan 8.150 nan 0.000 0.448 771 S N -1.165 114.429 115.700 -0.177 0.000 2.515 771 S HA -0.004 4.498 4.470 0.054 0.000 0.231 771 S C 1.258 175.731 174.600 -0.212 0.000 0.987 771 S CA 0.987 59.086 58.200 -0.170 0.000 0.936 771 S CB -0.017 63.076 63.200 -0.178 0.000 0.766 771 S HN 0.411 nan 8.310 nan 0.000 0.528 772 K N 1.196 121.424 120.400 -0.287 0.000 2.399 772 K HA 0.263 4.616 4.320 0.054 0.000 0.204 772 K C -0.207 176.313 176.600 -0.133 0.000 1.023 772 K CA -0.166 55.983 56.287 -0.231 0.000 1.127 772 K CB -0.208 32.089 32.500 -0.338 0.000 0.856 772 K HN 0.278 nan 8.250 nan 0.000 0.514 773 N N 0.470 119.089 118.700 -0.134 0.000 2.735 773 N HA -0.189 4.584 4.740 0.054 0.000 0.248 773 N C -0.663 174.784 175.510 -0.104 0.000 1.083 773 N CA 0.567 53.548 53.050 -0.115 0.000 0.703 773 N CB -2.093 36.315 38.487 -0.131 0.000 1.005 773 N HN 0.294 nan 8.380 nan 0.000 0.550 774 C N 1.155 120.375 119.300 -0.133 0.000 2.322 774 C HA 0.743 5.235 4.460 0.054 0.000 0.324 774 C C 0.742 175.614 174.990 -0.196 0.000 1.284 774 C CA -1.059 57.870 59.018 -0.148 0.000 1.606 774 C CB -0.529 27.107 27.740 -0.174 0.000 2.251 774 C HN 0.361 nan 8.230 nan 0.000 0.502 775 I N 4.413 124.891 120.570 -0.153 0.000 2.577 775 I HA 0.446 4.648 4.170 0.054 0.000 0.305 775 I C 0.775 176.741 176.117 -0.252 0.000 0.986 775 I CA -0.326 60.894 61.300 -0.133 0.000 1.189 775 I CB 1.194 39.188 38.000 -0.010 0.000 1.355 775 I HN 0.776 nan 8.210 nan 0.000 0.476 776 H N 4.733 123.596 119.070 -0.345 0.000 2.393 776 H HA 0.264 4.853 4.556 0.055 0.000 0.307 776 H C 0.804 176.098 175.328 -0.057 0.000 1.038 776 H CA 1.131 56.886 56.048 -0.488 0.000 1.351 776 H CB 0.569 30.085 29.762 -0.410 0.000 1.464 776 H HN 0.820 nan 8.280 nan 0.000 0.575 777 R N -0.240 120.430 120.500 0.284 0.000 3.922 777 R HA -0.162 4.210 4.340 0.054 0.000 0.447 777 R C -0.681 175.804 176.300 0.308 0.000 1.035 777 R CA 1.161 57.387 56.100 0.210 0.000 1.289 777 R CB -1.544 28.701 30.300 -0.092 0.000 1.906 777 R HN 0.332 nan 8.270 nan 0.000 0.540 778 D N 0.226 120.928 120.400 0.504 0.000 3.216 778 D HA 0.144 4.816 4.640 0.054 0.000 0.348 778 D C -0.661 175.767 176.300 0.215 0.000 1.407 778 D CA -0.124 54.085 54.000 0.348 0.000 0.744 778 D CB 0.725 41.736 40.800 0.352 0.000 1.264 778 D HN -0.038 nan 8.370 nan 0.000 0.543 779 V N 1.158 121.070 119.914 -0.003 0.000 2.529 779 V HA 0.639 4.791 4.120 0.054 0.000 0.292 779 V C 0.655 176.816 176.094 0.111 0.000 1.028 779 V CA 0.522 62.749 62.300 -0.122 0.000 1.074 779 V CB 0.538 32.343 31.823 -0.030 0.000 0.958 779 V HN 0.496 nan 8.190 nan 0.000 0.481 780 A N 4.177 127.051 122.820 0.091 0.000 2.569 780 A HA 0.730 5.083 4.320 0.054 0.000 0.292 780 A C 0.506 178.177 177.584 0.146 0.000 1.032 780 A CA 0.038 52.139 52.037 0.107 0.000 0.669 780 A CB 0.527 19.247 19.000 -0.466 0.000 1.290 780 A HN 1.135 nan 8.150 nan 0.000 0.422 781 A N 0.748 123.701 122.820 0.222 0.000 1.972 781 A HA -0.095 4.257 4.320 0.054 0.000 0.219 781 A C 1.921 179.575 177.584 0.118 0.000 1.169 781 A CA 1.900 54.036 52.037 0.164 0.000 0.635 781 A CB -0.608 18.506 19.000 0.189 0.000 0.810 781 A HN 1.187 nan 8.150 nan 0.000 0.446 782 R N -0.835 119.723 120.500 0.095 0.000 2.200 782 R HA -0.053 4.319 4.340 0.054 0.000 0.234 782 R C 0.328 176.703 176.300 0.125 0.000 1.127 782 R CA 1.609 57.755 56.100 0.076 0.000 0.989 782 R CB -0.424 29.894 30.300 0.030 0.000 0.869 782 R HN 0.312 nan 8.270 nan 0.000 0.459 783 N N 0.579 119.387 118.700 0.181 0.000 2.238 783 N HA 0.152 4.924 4.740 0.054 0.000 0.222 783 N C -1.130 174.645 175.510 0.441 0.000 1.133 783 N CA 0.005 53.277 53.050 0.371 0.000 0.854 783 N CB 1.321 40.015 38.487 0.345 0.000 1.041 783 N HN -0.038 nan 8.380 nan 0.000 0.510 784 V N 1.664 121.739 119.914 0.268 0.000 2.459 784 V HA 0.410 4.562 4.120 0.054 0.000 0.295 784 V C -0.250 175.915 176.094 0.120 0.000 1.029 784 V CA -0.764 61.671 62.300 0.225 0.000 0.874 784 V CB 2.015 33.902 31.823 0.106 0.000 0.985 784 V HN -0.070 nan 8.190 nan 0.000 0.438 785 L N 5.322 126.617 121.223 0.119 0.000 2.334 785 L HA 0.626 4.999 4.340 0.054 0.000 0.272 785 L C -0.314 176.510 176.870 -0.076 0.000 1.020 785 L CA -0.320 54.496 54.840 -0.040 0.000 0.812 785 L CB 1.635 43.629 42.059 -0.109 0.000 1.264 785 L HN 0.430 nan 8.230 nan 0.000 0.439 786 L N 1.103 122.243 121.223 -0.138 0.000 2.333 786 L HA 0.608 4.980 4.340 0.054 0.000 0.280 786 L C 0.227 177.031 176.870 -0.111 0.000 1.004 786 L CA -0.202 54.556 54.840 -0.136 0.000 0.820 786 L CB 1.794 43.694 42.059 -0.264 0.000 1.247 786 L HN 0.628 nan 8.230 nan 0.000 0.416 787 T N 0.928 115.432 114.554 -0.084 0.000 2.797 787 T HA 0.332 4.714 4.350 0.054 0.000 0.267 787 T C 0.200 174.864 174.700 -0.059 0.000 0.986 787 T CA -0.708 61.297 62.100 -0.158 0.000 0.999 787 T CB 0.857 69.641 68.868 -0.139 0.000 1.508 787 T HN 0.580 nan 8.240 nan 0.000 0.595 788 N N 0.594 119.235 118.700 -0.098 0.000 2.293 788 N HA 0.112 4.884 4.740 0.054 0.000 0.253 788 N C 1.081 176.647 175.510 0.094 0.000 1.248 788 N CA 1.427 54.479 53.050 0.004 0.000 0.845 788 N CB 0.306 38.778 38.487 -0.025 0.000 1.073 788 N HN 1.002 nan 8.380 nan 0.000 0.464 789 G N 1.506 110.416 108.800 0.184 0.000 2.168 789 G HA2 -0.340 3.652 3.960 0.054 0.000 0.263 789 G HA3 -0.340 3.652 3.960 0.054 0.000 0.263 789 G C 0.184 175.221 174.900 0.228 0.000 0.977 789 G CA 0.846 46.051 45.100 0.175 0.000 0.659 789 G HN 0.985 nan 8.290 nan 0.000 0.533 790 H N -2.608 116.523 119.070 0.101 0.000 2.776 790 H HA -0.163 4.425 4.556 0.054 0.000 0.300 790 H C 1.036 176.428 175.328 0.105 0.000 1.161 790 H CA 0.821 56.870 56.048 0.001 0.000 1.147 790 H CB -1.894 27.779 29.762 -0.149 0.000 1.366 790 H HN 0.691 nan 8.280 nan 0.000 0.397 791 V N 0.124 120.123 119.914 0.141 0.000 2.585 791 V HA 0.343 4.495 4.120 0.054 0.000 0.296 791 V C 1.166 177.321 176.094 0.102 0.000 1.035 791 V CA 0.300 62.673 62.300 0.122 0.000 1.084 791 V CB 1.199 33.056 31.823 0.056 0.000 0.953 791 V HN 0.555 nan 8.190 nan 0.000 0.483 792 A N 6.055 128.965 122.820 0.150 0.000 2.363 792 A HA 0.638 4.991 4.320 0.054 0.000 0.270 792 A C 0.032 177.680 177.584 0.107 0.000 1.121 792 A CA -0.444 51.650 52.037 0.095 0.000 0.800 792 A CB 0.369 19.447 19.000 0.130 0.000 1.052 792 A HN 0.859 nan 8.150 nan 0.000 0.493 793 K N 1.352 121.816 120.400 0.107 0.000 2.422 793 K HA 0.609 4.961 4.320 0.054 0.000 0.251 793 K C -0.734 176.010 176.600 0.239 0.000 0.933 793 K CA -0.431 55.947 56.287 0.153 0.000 0.798 793 K CB 2.232 34.806 32.500 0.123 0.000 1.238 793 K HN 0.772 nan 8.250 nan 0.000 0.428 794 I N -1.994 118.721 120.570 0.243 0.000 2.863 794 I HA 0.892 5.094 4.170 0.054 0.000 0.311 794 I C 0.037 176.234 176.117 0.134 0.000 1.026 794 I CA -0.688 60.768 61.300 0.259 0.000 1.077 794 I CB 2.074 40.259 38.000 0.308 0.000 1.262 794 I HN 0.659 nan 8.210 nan 0.000 0.461 795 G N 1.296 109.853 108.800 -0.405 0.000 2.495 795 G HA2 0.211 4.203 3.960 0.054 0.000 0.294 795 G HA3 0.211 4.203 3.960 0.054 0.000 0.294 795 G C -2.188 171.747 174.900 -1.607 0.000 1.397 795 G CA -0.510 44.035 45.100 -0.924 0.000 0.790 795 G HN 0.672 nan 8.290 nan 0.000 0.486 796 D N 0.195 119.500 120.400 -1.824 0.000 2.441 796 D HA 0.381 5.053 4.640 0.054 0.000 0.221 796 D C 0.013 175.948 176.300 -0.609 0.000 1.156 796 D CA -0.559 52.562 54.000 -1.465 0.000 0.896 796 D CB 0.266 40.132 40.800 -1.556 0.000 1.028 796 D HN 0.069 nan 8.370 nan 0.000 0.509 797 F N 1.301 121.093 119.950 -0.263 0.000 2.664 797 F HA 0.275 4.833 4.527 0.052 0.000 0.303 797 F C 2.258 177.990 175.800 -0.112 0.000 1.092 797 F CA -0.567 57.343 58.000 -0.150 0.000 1.305 797 F CB -0.294 38.667 39.000 -0.065 0.000 1.054 797 F HN 0.426 nan 8.300 nan 0.000 0.565 798 G N 1.170 109.986 108.800 0.028 0.000 2.574 798 G HA2 -0.292 3.700 3.960 0.054 0.000 0.220 798 G HA3 -0.292 3.700 3.960 0.054 0.000 0.220 798 G C 1.804 176.700 174.900 -0.007 0.000 1.173 798 G CA 0.961 46.063 45.100 0.004 0.000 0.772 798 G HN 0.376 nan 8.290 nan 0.000 0.585 799 L N 0.543 121.762 121.223 -0.007 0.000 2.265 799 L HA -0.006 4.366 4.340 0.054 0.000 0.215 799 L C 3.068 179.916 176.870 -0.036 0.000 1.117 799 L CA 0.740 55.574 54.840 -0.009 0.000 0.782 799 L CB -0.176 41.873 42.059 -0.017 0.000 0.914 799 L HN 0.376 nan 8.230 nan 0.000 0.441 800 A N -0.497 122.305 122.820 -0.029 0.000 2.238 800 A HA 0.021 4.373 4.320 0.054 0.000 0.210 800 A C 1.117 178.661 177.584 -0.067 0.000 1.179 800 A CA -0.141 51.860 52.037 -0.060 0.000 0.827 800 A CB -0.093 18.857 19.000 -0.084 0.000 0.856 800 A HN 0.208 nan 8.150 nan 0.000 0.488 801 R N 1.088 121.552 120.500 -0.061 0.000 2.229 801 R HA 0.247 4.619 4.340 0.054 0.000 0.328 801 R C -0.865 175.343 176.300 -0.152 0.000 1.009 801 R CA -0.392 55.651 56.100 -0.094 0.000 0.864 801 R CB 0.312 30.553 30.300 -0.099 0.000 1.085 801 R HN 0.054 nan 8.270 nan 0.000 0.453 802 D N 5.586 125.903 120.400 -0.138 0.000 2.767 802 D HA 0.019 4.691 4.640 0.054 0.000 0.231 802 D C 0.974 177.159 176.300 -0.191 0.000 1.105 802 D CA 0.031 53.941 54.000 -0.150 0.000 1.024 802 D CB -0.174 40.564 40.800 -0.103 0.000 1.123 802 D HN 0.709 nan 8.370 nan 0.000 0.470 803 I N 0.796 121.185 120.570 -0.302 0.000 2.236 803 I HA -0.349 3.853 4.170 0.054 0.000 0.249 803 I C 2.271 178.255 176.117 -0.222 0.000 1.102 803 I CA 0.777 61.797 61.300 -0.466 0.000 1.365 803 I CB -0.150 37.507 38.000 -0.571 0.000 1.051 803 I HN 0.322 nan 8.210 nan 0.000 0.420 804 M N -0.180 119.322 119.600 -0.163 0.000 2.202 804 M HA -0.166 4.347 4.480 0.054 0.000 0.262 804 M C 1.212 177.485 176.300 -0.046 0.000 1.063 804 M CA 1.597 56.843 55.300 -0.091 0.000 1.097 804 M CB -1.051 31.483 32.600 -0.112 0.000 1.382 804 M HN 0.315 nan 8.290 nan 0.000 0.413 805 N N 0.165 118.834 118.700 -0.052 0.000 2.203 805 N HA 0.033 4.805 4.740 0.054 0.000 0.207 805 N C -0.352 175.167 175.510 0.015 0.000 1.130 805 N CA 0.132 53.171 53.050 -0.018 0.000 0.861 805 N CB 0.598 39.066 38.487 -0.032 0.000 1.005 805 N HN 0.217 nan 8.380 nan 0.000 0.507 806 D N 0.479 120.902 120.400 0.038 0.000 2.392 806 D HA 0.122 4.795 4.640 0.054 0.000 0.228 806 D C 0.977 177.383 176.300 0.178 0.000 1.074 806 D CA -0.327 53.745 54.000 0.120 0.000 0.838 806 D CB 1.078 41.988 40.800 0.182 0.000 1.067 806 D HN 0.023 nan 8.370 nan 0.000 0.511 807 S N 2.696 118.474 115.700 0.129 0.000 2.555 807 S HA -0.113 4.389 4.470 0.054 0.000 0.230 807 S C 1.209 175.883 174.600 0.123 0.000 0.978 807 S CA 0.374 58.641 58.200 0.112 0.000 0.934 807 S CB -0.373 62.873 63.200 0.076 0.000 0.766 807 S HN 0.504 nan 8.310 nan 0.000 0.533 808 N N 0.015 118.801 118.700 0.144 0.000 2.512 808 N HA 0.065 4.838 4.740 0.054 0.000 0.183 808 N C -0.778 174.693 175.510 -0.065 0.000 1.073 808 N CA 0.504 53.601 53.050 0.079 0.000 0.911 808 N CB -0.082 38.416 38.487 0.019 0.000 0.964 808 N HN 0.459 nan 8.380 nan 0.000 0.447 809 Y N 1.112 121.443 120.300 0.051 0.000 2.404 809 Y HA 0.264 4.846 4.550 0.055 0.000 0.344 809 Y C 0.037 175.973 175.900 0.061 0.000 0.970 809 Y CA -0.870 57.264 58.100 0.056 0.000 1.180 809 Y CB 0.472 38.951 38.460 0.032 0.000 1.138 809 Y HN -0.113 nan 8.280 nan 0.000 0.510 810 I N 4.198 124.864 120.570 0.161 0.000 2.396 810 I HA 0.136 4.338 4.170 0.054 0.000 0.292 810 I C 0.045 176.244 176.117 0.138 0.000 0.999 810 I CA -1.009 60.366 61.300 0.125 0.000 1.310 810 I CB 1.147 39.209 38.000 0.103 0.000 1.404 810 I HN 0.203 nan 8.210 nan 0.000 0.496 811 V N 6.845 126.826 119.914 0.111 0.000 2.421 811 V HA 0.055 4.207 4.120 0.054 0.000 0.271 811 V C 0.750 176.901 176.094 0.096 0.000 1.031 811 V CA -0.330 62.029 62.300 0.098 0.000 1.032 811 V CB 0.030 31.898 31.823 0.074 0.000 1.009 811 V HN 0.645 nan 8.190 nan 0.000 0.477 812 K N 4.829 125.288 120.400 0.099 0.000 2.356 812 K HA 0.501 4.853 4.320 0.054 0.000 0.243 812 K C 1.173 177.813 176.600 0.066 0.000 1.072 812 K CA 0.460 56.796 56.287 0.082 0.000 1.014 812 K CB 0.226 32.778 32.500 0.088 0.000 1.523 812 K HN 0.860 nan 8.250 nan 0.000 0.455 813 G N 3.681 112.514 108.800 0.054 0.000 3.581 813 G HA2 -0.449 3.544 3.960 0.054 0.000 0.336 813 G HA3 -0.449 3.544 3.960 0.054 0.000 0.336 813 G C 0.785 175.716 174.900 0.052 0.000 1.259 813 G CA 0.627 45.754 45.100 0.046 0.000 1.001 813 G HN 0.629 nan 8.290 nan 0.000 0.662 814 N N 2.175 120.909 118.700 0.056 0.000 2.282 814 N HA 0.432 5.204 4.740 0.054 0.000 0.185 814 N C 0.843 176.398 175.510 0.075 0.000 1.099 814 N CA 1.220 54.307 53.050 0.060 0.000 0.878 814 N CB 0.326 38.845 38.487 0.054 0.000 0.993 814 N HN 0.956 nan 8.380 nan 0.000 0.481 815 A N 0.367 123.239 122.820 0.085 0.000 2.309 815 A HA 0.763 5.115 4.320 0.054 0.000 0.317 815 A C -0.577 177.079 177.584 0.120 0.000 1.134 815 A CA -0.551 51.549 52.037 0.105 0.000 0.866 815 A CB 1.245 20.315 19.000 0.117 0.000 1.329 815 A HN 0.212 nan 8.150 nan 0.000 0.477 816 R N 0.008 120.597 120.500 0.150 0.000 2.483 816 R HA 0.556 4.928 4.340 0.054 0.000 0.303 816 R C -1.772 174.715 176.300 0.311 0.000 0.987 816 R CA -0.189 56.032 56.100 0.200 0.000 0.881 816 R CB 1.445 31.845 30.300 0.166 0.000 1.177 816 R HN 0.597 nan 8.270 nan 0.000 0.451 817 L N 3.751 125.135 121.223 0.269 0.000 2.365 817 L HA 0.519 4.891 4.340 0.054 0.000 0.273 817 L C -2.176 174.752 176.870 0.097 0.000 1.000 817 L CA -2.459 52.524 54.840 0.238 0.000 0.819 817 L CB 2.486 44.667 42.059 0.204 0.000 1.284 817 L HN 0.330 nan 8.230 nan 0.000 0.418 818 P HA 0.058 nan 4.420 nan 0.000 0.241 818 P C 0.981 178.396 177.300 0.191 0.000 1.760 818 P CA -0.095 62.897 63.100 -0.180 0.000 1.081 818 P CB 0.348 31.807 31.700 -0.402 0.000 1.975 819 V N 2.438 122.439 119.914 0.145 0.000 2.392 819 V HA -0.269 3.883 4.120 0.054 0.000 0.249 819 V C 2.206 178.399 176.094 0.164 0.000 1.059 819 V CA 1.846 64.235 62.300 0.149 0.000 1.051 819 V CB -0.762 31.103 31.823 0.070 0.000 0.658 819 V HN 0.427 nan 8.190 nan 0.000 0.455 820 K N -1.473 118.996 120.400 0.116 0.000 2.362 820 K HA -0.133 4.219 4.320 0.054 0.000 0.200 820 K C 1.762 178.412 176.600 0.083 0.000 1.046 820 K CA 1.025 57.305 56.287 -0.013 0.000 0.952 820 K CB -0.090 32.218 32.500 -0.319 0.000 0.753 820 K HN 0.589 nan 8.250 nan 0.000 0.466 821 W N 0.425 121.845 121.300 0.201 0.000 3.114 821 W HA 0.209 4.902 4.660 0.055 0.000 0.279 821 W C 0.365 177.099 176.519 0.358 0.000 1.277 821 W CA -0.272 57.243 57.345 0.283 0.000 1.630 821 W CB 0.238 29.811 29.460 0.190 0.000 1.087 821 W HN -0.024 nan 8.180 nan 0.000 0.637 822 M N 0.494 120.325 119.600 0.385 0.000 2.233 822 M HA 0.402 4.914 4.480 0.054 0.000 0.355 822 M C 0.587 176.671 176.300 -0.359 0.000 1.191 822 M CA -0.352 55.025 55.300 0.128 0.000 1.101 822 M CB 1.344 33.986 32.600 0.071 0.000 1.592 822 M HN -0.283 nan 8.290 nan 0.000 0.461 823 A N 4.638 127.065 122.820 -0.654 0.000 2.466 823 A HA 0.236 4.588 4.320 0.054 0.000 0.238 823 A C -1.508 175.457 177.584 -1.030 0.000 1.074 823 A CA -1.070 50.141 52.037 -1.378 0.000 0.774 823 A CB -0.524 18.076 19.000 -0.666 0.000 1.015 823 A HN 0.683 nan 8.150 nan 0.000 0.498 824 P HA -0.232 nan 4.420 nan 0.000 0.216 824 P C 1.120 177.955 177.300 -0.776 0.000 1.150 824 P CA 1.739 64.232 63.100 -1.012 0.000 0.837 824 P CB -0.010 31.329 31.700 -0.601 0.000 0.786 825 E N 0.307 120.229 120.200 -0.462 0.000 2.150 825 E HA -0.101 4.281 4.350 0.054 0.000 0.193 825 E C 1.743 178.141 176.600 -0.337 0.000 0.985 825 E CA 1.259 57.497 56.400 -0.270 0.000 0.814 825 E CB -1.085 28.502 29.700 -0.188 0.000 0.752 825 E HN 0.170 nan 8.360 nan 0.000 0.466 826 S N 1.069 116.491 115.700 -0.463 0.000 2.387 826 S HA 0.035 4.537 4.470 0.054 0.000 0.226 826 S C 2.115 176.444 174.600 -0.452 0.000 1.026 826 S CA 0.893 58.734 58.200 -0.599 0.000 0.972 826 S CB -0.178 62.646 63.200 -0.627 0.000 0.814 826 S HN 0.249 nan 8.310 nan 0.000 0.477 827 I N 0.102 120.393 120.570 -0.466 0.000 2.406 827 I HA -0.079 4.123 4.170 0.054 0.000 0.249 827 I C 1.516 177.517 176.117 -0.192 0.000 1.122 827 I CA 1.119 62.194 61.300 -0.375 0.000 1.431 827 I CB -0.144 37.496 38.000 -0.600 0.000 1.087 827 I HN 0.224 nan 8.210 nan 0.000 0.424 828 F N 0.151 120.007 119.950 -0.156 0.000 2.505 828 F HA 0.049 4.608 4.527 0.054 0.000 0.289 828 F C 1.627 177.351 175.800 -0.127 0.000 1.101 828 F CA 0.434 58.348 58.000 -0.143 0.000 1.446 828 F CB -0.445 38.473 39.000 -0.136 0.000 1.123 828 F HN 0.023 nan 8.300 nan 0.000 0.564 829 D N -2.155 118.257 120.400 0.021 0.000 2.474 829 D HA 0.125 4.797 4.640 0.054 0.000 0.213 829 D C 0.790 177.049 176.300 -0.068 0.000 1.120 829 D CA 0.406 54.392 54.000 -0.022 0.000 0.836 829 D CB 0.056 40.837 40.800 -0.031 0.000 1.019 829 D HN 0.101 nan 8.370 nan 0.000 0.507 830 C N 0.713 119.930 119.300 -0.139 0.000 4.358 830 C HA -0.153 4.339 4.460 0.054 0.000 0.287 830 C C 0.747 175.598 174.990 -0.232 0.000 1.414 830 C CA -0.471 58.441 59.018 -0.177 0.000 1.949 830 C CB -2.864 24.873 27.740 -0.005 0.000 1.274 830 C HN 0.123 nan 8.230 nan 0.000 0.793 831 V N 0.190 119.942 119.914 -0.270 0.000 2.555 831 V HA 0.311 4.463 4.120 0.054 0.000 0.286 831 V C -0.036 175.843 176.094 -0.358 0.000 1.044 831 V CA 0.614 62.797 62.300 -0.195 0.000 1.026 831 V CB 0.645 32.392 31.823 -0.127 0.000 0.981 831 V HN 0.410 nan 8.190 nan 0.000 0.480 832 Y N 2.941 123.243 120.300 0.004 0.000 2.346 832 Y HA 0.599 5.182 4.550 0.055 0.000 0.332 832 Y C 0.444 176.354 175.900 0.016 0.000 0.985 832 Y CA -0.586 57.525 58.100 0.018 0.000 1.112 832 Y CB 2.277 40.756 38.460 0.033 0.000 1.170 832 Y HN 0.782 nan 8.280 nan 0.000 0.447 833 T N -2.418 112.235 114.554 0.166 0.000 2.812 833 T HA 0.343 4.725 4.350 0.054 0.000 0.294 833 T C 0.481 175.252 174.700 0.118 0.000 1.159 833 T CA -0.756 61.405 62.100 0.101 0.000 1.008 833 T CB 0.973 69.873 68.868 0.052 0.000 1.289 833 T HN 0.167 nan 8.240 nan 0.000 0.514 834 V N 1.090 121.057 119.914 0.088 0.000 2.469 834 V HA -0.162 3.990 4.120 0.054 0.000 0.251 834 V C 2.778 178.940 176.094 0.113 0.000 1.064 834 V CA 1.980 64.358 62.300 0.130 0.000 1.066 834 V CB -1.098 30.784 31.823 0.098 0.000 0.667 834 V HN 0.801 nan 8.190 nan 0.000 0.461 835 Q N 0.493 120.328 119.800 0.058 0.000 2.167 835 Q HA -0.111 4.261 4.340 0.054 0.000 0.202 835 Q C 2.491 178.558 176.000 0.112 0.000 0.970 835 Q CA 1.693 57.518 55.803 0.037 0.000 0.855 835 Q CB -0.505 28.250 28.738 0.029 0.000 0.911 835 Q HN 0.839 nan 8.270 nan 0.000 0.438 836 S N -0.106 115.671 115.700 0.128 0.000 2.406 836 S HA -0.101 4.402 4.470 0.054 0.000 0.228 836 S C 1.276 176.047 174.600 0.284 0.000 1.020 836 S CA 0.980 59.277 58.200 0.161 0.000 0.965 836 S CB -0.130 63.116 63.200 0.076 0.000 0.798 836 S HN 0.176 nan 8.310 nan 0.000 0.488 837 D N 1.570 122.144 120.400 0.290 0.000 2.178 837 D HA 0.002 4.674 4.640 0.054 0.000 0.202 837 D C 1.989 178.577 176.300 0.480 0.000 0.974 837 D CA 0.667 54.895 54.000 0.380 0.000 0.841 837 D CB -0.337 40.688 40.800 0.376 0.000 0.953 837 D HN 0.321 nan 8.370 nan 0.000 0.478 838 V N 0.735 120.799 119.914 0.250 0.000 2.427 838 V HA -0.175 3.977 4.120 0.054 0.000 0.248 838 V C 2.140 178.406 176.094 0.287 0.000 1.051 838 V CA 1.080 63.388 62.300 0.015 0.000 1.048 838 V CB -0.377 31.257 31.823 -0.316 0.000 0.666 838 V HN 0.398 nan 8.190 nan 0.000 0.456 839 W N 1.152 122.560 121.300 0.180 0.000 2.335 839 W HA -0.206 4.486 4.660 0.053 0.000 0.311 839 W C 2.475 179.234 176.519 0.400 0.000 1.213 839 W CA 2.140 59.664 57.345 0.298 0.000 1.274 839 W CB -0.610 28.996 29.460 0.243 0.000 1.148 839 W HN 0.320 nan 8.180 nan 0.000 0.498 840 S N -0.043 116.093 115.700 0.726 0.000 2.382 840 S HA -0.274 4.228 4.470 0.054 0.000 0.228 840 S C 1.500 176.407 174.600 0.511 0.000 1.027 840 S CA 1.646 60.228 58.200 0.637 0.000 0.991 840 S CB -1.093 62.430 63.200 0.538 0.000 0.823 840 S HN 0.437 nan 8.310 nan 0.000 0.469 841 Y N 2.425 122.949 120.300 0.372 0.000 2.274 841 Y HA -0.071 4.511 4.550 0.053 0.000 0.290 841 Y C 2.248 178.292 175.900 0.241 0.000 1.145 841 Y CA 1.118 59.412 58.100 0.323 0.000 1.203 841 Y CB -0.770 37.953 38.460 0.437 0.000 0.984 841 Y HN 0.225 nan 8.280 nan 0.000 0.533 842 G N 0.456 109.355 108.800 0.166 0.000 2.408 842 G HA2 -0.188 3.804 3.960 0.054 0.000 0.217 842 G HA3 -0.188 3.804 3.960 0.054 0.000 0.217 842 G C 1.515 176.535 174.900 0.200 0.000 1.150 842 G CA 0.997 46.019 45.100 -0.131 0.000 0.776 842 G HN 0.374 nan 8.290 nan 0.000 0.542 843 I N 0.815 121.654 120.570 0.448 0.000 2.252 843 I HA -0.075 4.127 4.170 0.054 0.000 0.245 843 I C 2.614 178.934 176.117 0.340 0.000 1.102 843 I CA 0.713 62.229 61.300 0.360 0.000 1.385 843 I CB -1.086 36.980 38.000 0.110 0.000 1.064 843 I HN 0.192 nan 8.210 nan 0.000 0.414 844 L N 0.897 122.297 121.223 0.295 0.000 2.042 844 L HA -0.158 4.214 4.340 0.054 0.000 0.210 844 L C 2.346 179.302 176.870 0.144 0.000 1.076 844 L CA 1.727 56.710 54.840 0.238 0.000 0.749 844 L CB -0.718 41.410 42.059 0.115 0.000 0.893 844 L HN 0.100 nan 8.230 nan 0.000 0.432 845 L N -1.818 119.415 121.223 0.017 0.000 2.042 845 L HA -0.253 4.119 4.340 0.054 0.000 0.210 845 L C 2.439 179.520 176.870 0.352 0.000 1.076 845 L CA 1.932 56.851 54.840 0.132 0.000 0.749 845 L CB -0.691 41.363 42.059 -0.008 0.000 0.893 845 L HN 0.546 nan 8.230 nan 0.000 0.432 846 W N 1.260 122.669 121.300 0.181 0.000 2.363 846 W HA -0.195 4.497 4.660 0.053 0.000 0.296 846 W C 2.411 179.042 176.519 0.188 0.000 1.212 846 W CA 1.623 59.100 57.345 0.219 0.000 1.260 846 W CB 0.032 29.637 29.460 0.241 0.000 1.131 846 W HN 0.109 nan 8.180 nan 0.000 0.530 847 E N 0.104 120.548 120.200 0.406 0.000 2.051 847 E HA -0.264 4.118 4.350 0.054 0.000 0.192 847 E C 2.125 178.763 176.600 0.065 0.000 0.991 847 E CA 1.908 58.454 56.400 0.243 0.000 0.799 847 E CB -0.548 29.360 29.700 0.345 0.000 0.748 847 E HN 0.358 nan 8.360 nan 0.000 0.449 848 I N 0.155 120.772 120.570 0.079 0.000 2.142 848 I HA -0.253 3.950 4.170 0.054 0.000 0.240 848 I C 1.763 177.759 176.117 -0.202 0.000 1.078 848 I CA 1.281 62.541 61.300 -0.066 0.000 1.343 848 I CB -0.171 37.759 38.000 -0.116 0.000 1.046 848 I HN 0.040 nan 8.210 nan 0.000 0.405 849 F N 0.434 120.378 119.950 -0.010 0.000 2.811 849 F HA -0.022 4.537 4.527 0.054 0.000 0.301 849 F C 2.322 178.096 175.800 -0.043 0.000 1.151 849 F CA 0.442 58.445 58.000 0.005 0.000 1.412 849 F CB -0.243 38.755 39.000 -0.003 0.000 1.113 849 F HN 0.075 nan 8.300 nan 0.000 0.579 850 S N -0.750 114.869 115.700 -0.134 0.000 2.540 850 S HA 0.156 4.658 4.470 0.054 0.000 0.218 850 S C 0.851 175.442 174.600 -0.015 0.000 0.977 850 S CA -0.156 57.907 58.200 -0.229 0.000 0.918 850 S CB -0.475 62.236 63.200 -0.814 0.000 0.806 850 S HN 0.319 nan 8.310 nan 0.000 0.496 851 L N 0.767 121.986 121.223 -0.007 0.000 3.717 851 L HA -0.218 4.154 4.340 0.054 0.000 0.414 851 L C 1.020 177.881 176.870 -0.014 0.000 1.228 851 L CA 0.327 55.143 54.840 -0.040 0.000 0.918 851 L CB -2.249 39.770 42.059 -0.066 0.000 1.865 851 L HN 0.759 nan 8.230 nan 0.000 0.922 852 G N -0.743 108.056 108.800 -0.001 0.000 2.140 852 G HA2 -0.230 3.763 3.960 0.054 0.000 0.211 852 G HA3 -0.230 3.763 3.960 0.054 0.000 0.211 852 G C 0.103 175.067 174.900 0.107 0.000 1.013 852 G CA 0.050 45.193 45.100 0.071 0.000 0.705 852 G HN 0.295 nan 8.290 nan 0.000 0.508 853 L N 0.269 121.535 121.223 0.072 0.000 2.473 853 L HA 0.222 4.594 4.340 0.054 0.000 0.268 853 L C 1.292 178.380 176.870 0.363 0.000 1.215 853 L CA -0.491 54.456 54.840 0.180 0.000 0.823 853 L CB 0.458 42.604 42.059 0.144 0.000 1.099 853 L HN 0.344 nan 8.230 nan 0.000 0.483 854 N N 1.949 120.834 118.700 0.308 0.000 2.497 854 N HA 0.158 4.930 4.740 0.054 0.000 0.268 854 N C -2.402 173.227 175.510 0.198 0.000 1.171 854 N CA -1.262 51.950 53.050 0.269 0.000 0.948 854 N CB 1.081 39.682 38.487 0.191 0.000 1.069 854 N HN 0.255 nan 8.380 nan 0.000 0.460 855 P HA -0.047 nan 4.420 nan 0.000 0.269 855 P C -0.831 176.241 177.300 -0.380 0.000 1.217 855 P CA 0.477 63.228 63.100 -0.581 0.000 0.783 855 P CB 0.061 31.279 31.700 -0.802 0.000 0.898 856 Y N -1.446 118.521 120.300 -0.555 0.000 3.001 856 Y HA -0.172 4.410 4.550 0.053 0.000 0.199 856 Y C -1.589 174.246 175.900 -0.108 0.000 1.320 856 Y CA -0.397 57.560 58.100 -0.237 0.000 0.974 856 Y CB -2.405 36.008 38.460 -0.078 0.000 1.291 856 Y HN 0.366 nan 8.280 nan 0.000 0.465 857 P HA 0.140 nan 4.420 nan 0.000 0.264 857 P C 1.271 178.620 177.300 0.081 0.000 1.193 857 P CA 1.739 64.896 63.100 0.096 0.000 0.763 857 P CB 1.303 33.103 31.700 0.167 0.000 0.810 858 G N 3.365 112.202 108.800 0.062 0.000 2.347 858 G HA2 -0.279 3.713 3.960 0.054 0.000 0.247 858 G HA3 -0.279 3.713 3.960 0.054 0.000 0.247 858 G C 0.266 175.179 174.900 0.021 0.000 1.037 858 G CA -0.049 45.075 45.100 0.041 0.000 0.622 858 G HN 0.551 nan 8.290 nan 0.000 0.521 859 I N 2.678 123.266 120.570 0.030 0.000 2.421 859 I HA 0.278 4.480 4.170 0.054 0.000 0.291 859 I C 1.111 177.193 176.117 -0.059 0.000 1.089 859 I CA -0.395 60.908 61.300 0.005 0.000 1.354 859 I CB 0.572 38.607 38.000 0.058 0.000 1.413 859 I HN 0.085 nan 8.210 nan 0.000 0.513 860 L N 6.666 127.848 121.223 -0.069 0.000 2.452 860 L HA 0.155 4.527 4.340 0.054 0.000 0.267 860 L C 0.105 176.849 176.870 -0.210 0.000 1.188 860 L CA -0.500 54.273 54.840 -0.112 0.000 0.821 860 L CB 0.974 42.996 42.059 -0.062 0.000 1.102 860 L HN 0.310 nan 8.230 nan 0.000 0.470 861 V N 3.427 123.159 119.914 -0.303 0.000 2.370 861 V HA 0.134 4.286 4.120 0.054 0.000 0.257 861 V C -0.039 175.943 176.094 -0.188 0.000 1.064 861 V CA -0.154 61.876 62.300 -0.449 0.000 0.975 861 V CB -0.312 31.225 31.823 -0.477 0.000 1.067 861 V HN 0.957 nan 8.190 nan 0.000 0.485 862 N N 2.324 120.954 118.700 -0.117 0.000 3.344 862 N HA 0.270 5.042 4.740 0.054 0.000 0.296 862 N C 0.642 176.230 175.510 0.130 0.000 1.571 862 N CA -0.433 52.642 53.050 0.041 0.000 0.844 862 N CB 0.914 39.418 38.487 0.028 0.000 1.718 862 N HN -0.026 nan 8.380 nan 0.000 0.589 863 S N -0.397 115.428 115.700 0.209 0.000 2.400 863 S HA -0.127 4.375 4.470 0.054 0.000 0.232 863 S C 1.194 175.892 174.600 0.164 0.000 1.025 863 S CA 1.255 59.620 58.200 0.275 0.000 0.993 863 S CB -0.426 62.858 63.200 0.140 0.000 0.808 863 S HN 0.522 nan 8.310 nan 0.000 0.478 864 K N 0.235 120.673 120.400 0.064 0.000 2.097 864 K HA -0.045 4.307 4.320 0.054 0.000 0.205 864 K C 1.813 178.376 176.600 -0.061 0.000 1.050 864 K CA 1.142 57.425 56.287 -0.006 0.000 0.938 864 K CB -0.292 32.192 32.500 -0.027 0.000 0.718 864 K HN 0.370 nan 8.250 nan 0.000 0.442 865 F N 1.081 120.890 119.950 -0.236 0.000 2.102 865 F HA -0.253 4.306 4.527 0.054 0.000 0.298 865 F C 1.795 177.404 175.800 -0.320 0.000 1.105 865 F CA 1.467 59.235 58.000 -0.386 0.000 1.239 865 F CB -0.420 38.241 39.000 -0.564 0.000 0.991 865 F HN -0.028 nan 8.300 nan 0.000 0.474 866 Y N 0.649 120.925 120.300 -0.039 0.000 2.165 866 Y HA -0.228 4.354 4.550 0.053 0.000 0.286 866 Y C 2.480 178.343 175.900 -0.062 0.000 1.155 866 Y CA 1.772 59.867 58.100 -0.008 0.000 1.164 866 Y CB -0.583 37.987 38.460 0.183 0.000 0.978 866 Y HN -0.005 nan 8.280 nan 0.000 0.513 867 K N 0.180 120.606 120.400 0.043 0.000 2.057 867 K HA -0.179 4.174 4.320 0.054 0.000 0.207 867 K C 1.973 178.527 176.600 -0.076 0.000 1.049 867 K CA 1.429 57.698 56.287 -0.030 0.000 0.931 867 K CB -0.410 32.066 32.500 -0.040 0.000 0.714 867 K HN 0.312 nan 8.250 nan 0.000 0.440 868 L N 0.785 121.902 121.223 -0.177 0.000 1.989 868 L HA -0.213 4.159 4.340 0.054 0.000 0.211 868 L C 2.586 179.392 176.870 -0.107 0.000 1.071 868 L CA 1.374 56.097 54.840 -0.193 0.000 0.749 868 L CB -0.885 40.928 42.059 -0.410 0.000 0.890 868 L HN 0.122 nan 8.230 nan 0.000 0.431 869 V N -2.206 117.547 119.914 -0.268 0.000 2.358 869 V HA -0.273 3.880 4.120 0.054 0.000 0.246 869 V C 2.501 178.621 176.094 0.044 0.000 1.047 869 V CA 1.923 64.141 62.300 -0.137 0.000 1.035 869 V CB -0.840 30.761 31.823 -0.370 0.000 0.658 869 V HN 0.441 nan 8.190 nan 0.000 0.452 870 K N 0.412 120.884 120.400 0.121 0.000 2.059 870 K HA -0.272 4.080 4.320 0.054 0.000 0.212 870 K C 1.655 178.305 176.600 0.084 0.000 1.050 870 K CA 2.407 58.809 56.287 0.191 0.000 0.927 870 K CB -0.377 32.162 32.500 0.065 0.000 0.714 870 K HN 0.564 nan 8.250 nan 0.000 0.447 871 D N -1.353 119.075 120.400 0.045 0.000 2.349 871 D HA 0.076 4.748 4.640 0.054 0.000 0.224 871 D C 0.770 177.113 176.300 0.071 0.000 1.029 871 D CA 0.978 55.001 54.000 0.040 0.000 0.879 871 D CB 0.729 41.539 40.800 0.017 0.000 0.906 871 D HN 0.562 nan 8.370 nan 0.000 0.528 872 G N 0.468 109.329 108.800 0.103 0.000 2.148 872 G HA2 -0.286 3.706 3.960 0.054 0.000 0.203 872 G HA3 -0.286 3.706 3.960 0.054 0.000 0.203 872 G C 0.022 174.991 174.900 0.115 0.000 0.993 872 G CA -0.358 44.812 45.100 0.118 0.000 0.661 872 G HN 0.363 nan 8.290 nan 0.000 0.518 873 Y N 1.879 122.176 120.300 -0.006 0.000 2.597 873 Y HA 0.488 5.070 4.550 0.053 0.000 0.336 873 Y C 0.541 176.418 175.900 -0.038 0.000 1.216 873 Y CA 0.684 58.770 58.100 -0.024 0.000 1.463 873 Y CB 0.558 38.979 38.460 -0.065 0.000 1.303 873 Y HN 0.401 nan 8.280 nan 0.000 0.576 874 Q N 5.681 125.008 119.800 -0.789 0.000 2.359 874 Q HA 0.384 4.756 4.340 0.054 0.000 0.274 874 Q C -0.902 174.561 176.000 -0.895 0.000 1.074 874 Q CA -1.034 54.347 55.803 -0.702 0.000 0.810 874 Q CB 2.636 31.235 28.738 -0.233 0.000 1.342 874 Q HN 0.706 nan 8.270 nan 0.000 0.427 875 M N 1.329 120.420 119.600 -0.848 0.000 2.250 875 M HA 0.213 4.726 4.480 0.054 0.000 0.325 875 M C 0.251 176.508 176.300 -0.071 0.000 1.084 875 M CA 0.105 55.039 55.300 -0.609 0.000 1.161 875 M CB 0.451 32.389 32.600 -1.104 0.000 1.481 875 M HN 0.747 nan 8.290 nan 0.000 0.449 876 A N 2.282 125.117 122.820 0.024 0.000 2.386 876 A HA 0.126 4.478 4.320 0.054 0.000 0.248 876 A C 0.011 177.648 177.584 0.088 0.000 1.082 876 A CA -0.431 51.650 52.037 0.073 0.000 0.789 876 A CB 0.242 19.265 19.000 0.037 0.000 1.025 876 A HN 0.814 nan 8.150 nan 0.000 0.490 877 Q N 1.060 120.576 119.800 -0.473 0.000 2.269 877 Q HA 0.129 4.501 4.340 0.054 0.000 0.300 877 Q C -2.075 173.772 176.000 -0.255 0.000 1.070 877 Q CA -0.977 54.365 55.803 -0.768 0.000 0.957 877 Q CB 0.154 28.260 28.738 -1.054 0.000 1.131 877 Q HN 0.488 nan 8.270 nan 0.000 0.377 878 P HA 0.065 nan 4.420 nan 0.000 0.274 878 P C -0.490 176.632 177.300 -0.297 0.000 1.237 878 P CA -0.005 62.902 63.100 -0.322 0.000 0.793 878 P CB 0.694 32.093 31.700 -0.501 0.000 0.977 879 A N 0.753 123.325 122.820 -0.414 0.000 1.940 879 A HA -0.158 4.194 4.320 0.054 0.000 0.219 879 A C 1.382 178.549 177.584 -0.695 0.000 1.176 879 A CA 1.576 53.221 52.037 -0.654 0.000 0.631 879 A CB -1.405 16.982 19.000 -1.021 0.000 0.814 879 A HN 0.575 nan 8.150 nan 0.000 0.446 880 F N -0.821 119.115 119.950 -0.023 0.000 2.653 880 F HA 0.477 5.036 4.527 0.054 0.000 0.304 880 F C 1.110 177.015 175.800 0.175 0.000 1.092 880 F CA -0.036 58.000 58.000 0.061 0.000 1.279 880 F CB 0.275 39.309 39.000 0.058 0.000 1.044 880 F HN 0.160 nan 8.300 nan 0.000 0.564 881 A N 1.816 124.724 122.820 0.147 0.000 2.354 881 A HA 0.500 4.852 4.320 0.054 0.000 0.281 881 A C -2.296 175.227 177.584 -0.101 0.000 1.174 881 A CA -1.511 50.468 52.037 -0.097 0.000 0.828 881 A CB -0.251 18.630 19.000 -0.199 0.000 1.099 881 A HN -0.067 nan 8.150 nan 0.000 0.516 882 P HA 0.101 nan 4.420 nan 0.000 0.270 882 P C 0.798 178.062 177.300 -0.060 0.000 1.223 882 P CA -0.288 62.769 63.100 -0.070 0.000 0.785 882 P CB 0.673 32.335 31.700 -0.064 0.000 0.923 883 K N 2.101 122.491 120.400 -0.016 0.000 2.113 883 K HA -0.209 4.143 4.320 0.054 0.000 0.208 883 K C 1.458 178.095 176.600 0.063 0.000 1.047 883 K CA 1.907 58.219 56.287 0.042 0.000 0.928 883 K CB -0.716 31.805 32.500 0.036 0.000 0.716 883 K HN 0.286 nan 8.250 nan 0.000 0.446 884 N N 0.363 119.086 118.700 0.038 0.000 2.166 884 N HA -0.113 4.659 4.740 0.054 0.000 0.186 884 N C 1.469 177.044 175.510 0.109 0.000 1.019 884 N CA 1.229 54.346 53.050 0.111 0.000 0.856 884 N CB -0.141 38.387 38.487 0.068 0.000 0.993 884 N HN 0.193 nan 8.380 nan 0.000 0.426 885 I N -0.079 120.460 120.570 -0.051 0.000 2.353 885 I HA -0.205 3.997 4.170 0.054 0.000 0.248 885 I C 1.999 178.035 176.117 -0.137 0.000 1.119 885 I CA 0.740 61.934 61.300 -0.177 0.000 1.417 885 I CB -1.170 36.471 38.000 -0.597 0.000 1.078 885 I HN 0.103 nan 8.210 nan 0.000 0.421 886 Y N 2.113 122.284 120.300 -0.215 0.000 2.224 886 Y HA -0.207 4.375 4.550 0.053 0.000 0.289 886 Y C 2.758 178.547 175.900 -0.185 0.000 1.146 886 Y CA 1.347 59.339 58.100 -0.180 0.000 1.182 886 Y CB -0.359 38.037 38.460 -0.107 0.000 0.983 886 Y HN 0.069 nan 8.280 nan 0.000 0.524 887 S N 0.287 115.885 115.700 -0.169 0.000 2.419 887 S HA -0.165 4.337 4.470 0.054 0.000 0.233 887 S C 2.069 176.476 174.600 -0.320 0.000 1.016 887 S CA 1.500 59.546 58.200 -0.257 0.000 0.974 887 S CB -0.418 62.709 63.200 -0.122 0.000 0.786 887 S HN 0.490 nan 8.310 nan 0.000 0.492 888 I N 1.287 121.716 120.570 -0.236 0.000 2.202 888 I HA -0.225 3.977 4.170 0.054 0.000 0.242 888 I C 2.409 178.263 176.117 -0.438 0.000 1.091 888 I CA 1.200 62.356 61.300 -0.238 0.000 1.368 888 I CB -0.426 37.549 38.000 -0.041 0.000 1.058 888 I HN 0.295 nan 8.210 nan 0.000 0.410 889 M N 0.090 119.327 119.600 -0.606 0.000 2.073 889 M HA -0.304 4.208 4.480 0.054 0.000 0.258 889 M C 2.420 177.849 176.300 -1.453 0.000 1.070 889 M CA 2.068 56.645 55.300 -1.204 0.000 1.103 889 M CB -0.658 31.239 32.600 -1.172 0.000 1.321 889 M HN 0.247 nan 8.290 nan 0.000 0.405 890 Q N -0.010 119.209 119.800 -0.969 0.000 2.096 890 Q HA -0.166 4.207 4.340 0.054 0.000 0.204 890 Q C 2.258 178.021 176.000 -0.396 0.000 0.982 890 Q CA 1.762 57.217 55.803 -0.580 0.000 0.850 890 Q CB -0.394 28.047 28.738 -0.496 0.000 0.901 890 Q HN 0.614 nan 8.270 nan 0.000 0.422 891 A N 0.276 122.863 122.820 -0.388 0.000 1.933 891 A HA -0.201 4.152 4.320 0.054 0.000 0.218 891 A C 2.287 179.727 177.584 -0.240 0.000 1.175 891 A CA 1.325 53.204 52.037 -0.262 0.000 0.628 891 A CB -0.921 17.919 19.000 -0.266 0.000 0.814 891 A HN 0.518 nan 8.150 nan 0.000 0.444 892 C N -2.353 116.711 119.300 -0.393 0.000 2.419 892 C HA -0.097 4.395 4.460 0.054 0.000 0.281 892 C C 1.619 176.495 174.990 -0.190 0.000 1.336 892 C CA 0.041 58.866 59.018 -0.322 0.000 1.770 892 C CB -1.405 26.057 27.740 -0.464 0.000 1.929 892 C HN 0.822 nan 8.230 nan 0.000 0.509 893 W N 1.038 122.109 121.300 -0.381 0.000 3.325 893 W HA 0.521 5.213 4.660 0.053 0.000 0.370 893 W C 0.909 177.365 176.519 -0.105 0.000 1.169 893 W CA -1.191 55.749 57.345 -0.675 0.000 1.874 893 W CB -1.301 27.618 29.460 -0.902 0.000 1.076 893 W HN 0.205 nan 8.180 nan 0.000 0.684 894 A N 1.088 124.022 122.820 0.190 0.000 2.546 894 A HA 0.093 4.445 4.320 0.054 0.000 0.243 894 A C 1.266 179.041 177.584 0.318 0.000 1.063 894 A CA 0.163 52.323 52.037 0.206 0.000 0.757 894 A CB 0.492 19.582 19.000 0.150 0.000 0.991 894 A HN 0.310 nan 8.150 nan 0.000 0.503 895 L N 0.518 121.886 121.223 0.243 0.000 2.046 895 L HA -0.083 4.289 4.340 0.054 0.000 0.208 895 L C 1.319 178.235 176.870 0.077 0.000 1.077 895 L CA 1.180 56.134 54.840 0.190 0.000 0.747 895 L CB -0.254 41.875 42.059 0.116 0.000 0.896 895 L HN 0.847 nan 8.230 nan 0.000 0.432 896 E N 0.626 120.825 120.200 -0.002 0.000 2.129 896 E HA 0.072 4.455 4.350 0.054 0.000 0.283 896 E C -1.833 174.755 176.600 -0.019 0.000 1.080 896 E CA -2.292 54.044 56.400 -0.106 0.000 0.867 896 E CB 1.140 30.599 29.700 -0.400 0.000 1.056 896 E HN -0.068 nan 8.360 nan 0.000 0.404 897 P HA -0.166 nan 4.420 nan 0.000 0.217 897 P C 0.827 178.158 177.300 0.051 0.000 1.148 897 P CA 1.759 64.886 63.100 0.045 0.000 0.828 897 P CB 0.097 31.807 31.700 0.016 0.000 0.783 898 T N -5.645 108.937 114.554 0.047 0.000 3.085 898 T HA -0.081 4.301 4.350 0.054 0.000 0.263 898 T C 1.435 176.253 174.700 0.197 0.000 1.127 898 T CA 0.851 63.007 62.100 0.092 0.000 1.103 898 T CB -1.139 67.784 68.868 0.091 0.000 0.921 898 T HN 0.335 nan 8.240 nan 0.000 0.510 899 H N 0.434 119.501 119.070 -0.005 0.000 2.539 899 H HA 0.260 4.848 4.556 0.053 0.000 0.269 899 H C 0.577 175.883 175.328 -0.036 0.000 0.980 899 H CA -0.530 55.506 56.048 -0.019 0.000 1.152 899 H CB 0.450 30.208 29.762 -0.006 0.000 1.407 899 H HN 0.272 nan 8.280 nan 0.000 0.564 900 R N 2.325 122.876 120.500 0.084 0.000 2.490 900 R HA 0.157 4.529 4.340 0.054 0.000 0.278 900 R C -2.184 174.071 176.300 -0.074 0.000 1.069 900 R CA -1.769 54.330 56.100 -0.002 0.000 1.080 900 R CB 0.265 30.575 30.300 0.017 0.000 1.030 900 R HN 0.139 nan 8.270 nan 0.000 0.491 901 P HA -0.015 nan 4.420 nan 0.000 0.272 901 P C -0.298 176.875 177.300 -0.212 0.000 1.240 901 P CA -0.261 62.742 63.100 -0.162 0.000 0.791 901 P CB 0.519 32.108 31.700 -0.184 0.000 0.978 902 T N -2.266 112.183 114.554 -0.174 0.000 2.874 902 T HA 0.254 4.636 4.350 0.054 0.000 0.281 902 T C 1.074 175.634 174.700 -0.232 0.000 0.994 902 T CA -0.327 61.656 62.100 -0.196 0.000 1.015 902 T CB 0.045 68.870 68.868 -0.073 0.000 1.028 902 T HN 0.097 nan 8.240 nan 0.000 0.523 903 F N 0.474 120.371 119.950 -0.089 0.000 2.216 903 F HA 0.017 4.576 4.527 0.054 0.000 0.300 903 F C 2.779 178.528 175.800 -0.085 0.000 1.085 903 F CA 1.139 59.055 58.000 -0.139 0.000 1.326 903 F CB -0.731 38.174 39.000 -0.159 0.000 1.027 903 F HN 0.540 nan 8.300 nan 0.000 0.497 904 Q N 0.576 120.446 119.800 0.116 0.000 2.119 904 Q HA -0.188 4.184 4.340 0.054 0.000 0.201 904 Q C 2.024 178.060 176.000 0.060 0.000 0.972 904 Q CA 1.668 57.520 55.803 0.081 0.000 0.847 904 Q CB -0.394 28.381 28.738 0.063 0.000 0.903 904 Q HN 0.475 nan 8.270 nan 0.000 0.433 905 Q N -0.536 119.279 119.800 0.024 0.000 2.124 905 Q HA -0.097 4.276 4.340 0.054 0.000 0.202 905 Q C 2.087 178.118 176.000 0.051 0.000 0.977 905 Q CA 1.403 57.216 55.803 0.016 0.000 0.850 905 Q CB -0.080 28.634 28.738 -0.040 0.000 0.901 905 Q HN 0.450 nan 8.270 nan 0.000 0.429 906 I N -0.120 120.469 120.570 0.032 0.000 2.252 906 I HA -0.322 3.880 4.170 0.054 0.000 0.245 906 I C 2.322 178.531 176.117 0.153 0.000 1.102 906 I CA 0.642 61.995 61.300 0.088 0.000 1.385 906 I CB -0.301 37.708 38.000 0.015 0.000 1.064 906 I HN 0.328 nan 8.210 nan 0.000 0.414 907 C N -0.218 119.154 119.300 0.120 0.000 2.413 907 C HA -0.200 4.293 4.460 0.054 0.000 0.276 907 C C 3.350 178.415 174.990 0.125 0.000 1.236 907 C CA 1.629 60.722 59.018 0.124 0.000 1.735 907 C CB -0.963 26.841 27.740 0.107 0.000 2.031 907 C HN 0.572 nan 8.230 nan 0.000 0.474 908 S N -0.241 115.532 115.700 0.120 0.000 2.359 908 S HA -0.210 4.292 4.470 0.054 0.000 0.224 908 S C 1.697 176.388 174.600 0.152 0.000 1.035 908 S CA 1.766 60.036 58.200 0.116 0.000 1.018 908 S CB -0.508 62.755 63.200 0.104 0.000 0.876 908 S HN 0.551 nan 8.310 nan 0.000 0.448 909 F N 1.756 121.718 119.950 0.020 0.000 2.146 909 F HA 0.135 4.694 4.527 0.053 0.000 0.298 909 F C 1.875 177.692 175.800 0.027 0.000 1.096 909 F CA 1.176 59.183 58.000 0.012 0.000 1.275 909 F CB -0.408 38.589 39.000 -0.006 0.000 1.008 909 F HN 0.192 nan 8.300 nan 0.000 0.480 910 L N -0.178 121.099 121.223 0.089 0.000 2.083 910 L HA -0.247 4.125 4.340 0.054 0.000 0.209 910 L C 2.564 179.420 176.870 -0.023 0.000 1.083 910 L CA 1.570 56.419 54.840 0.015 0.000 0.752 910 L CB -0.744 41.402 42.059 0.145 0.000 0.899 910 L HN 0.246 nan 8.230 nan 0.000 0.433 911 Q N 0.198 120.008 119.800 0.017 0.000 2.135 911 Q HA -0.252 4.120 4.340 0.054 0.000 0.204 911 Q C 1.993 177.970 176.000 -0.039 0.000 0.981 911 Q CA 1.767 57.580 55.803 0.015 0.000 0.856 911 Q CB 0.098 28.860 28.738 0.040 0.000 0.902 911 Q HN 0.542 nan 8.270 nan 0.000 0.425 912 E N -0.388 119.752 120.200 -0.099 0.000 2.072 912 E HA -0.195 4.187 4.350 0.054 0.000 0.191 912 E C 2.137 178.621 176.600 -0.192 0.000 0.985 912 E CA 0.886 57.200 56.400 -0.143 0.000 0.801 912 E CB 0.075 29.665 29.700 -0.184 0.000 0.750 912 E HN 0.343 nan 8.360 nan 0.000 0.452 913 Q N 0.209 119.838 119.800 -0.284 0.000 2.170 913 Q HA -0.090 4.282 4.340 0.054 0.000 0.203 913 Q C 2.097 178.024 176.000 -0.121 0.000 0.976 913 Q CA 1.394 57.054 55.803 -0.239 0.000 0.858 913 Q CB -0.371 28.205 28.738 -0.269 0.000 0.907 913 Q HN 0.278 nan 8.270 nan 0.000 0.433 914 A N 0.679 123.452 122.820 -0.078 0.000 1.968 914 A HA -0.158 4.195 4.320 0.054 0.000 0.217 914 A C 2.068 179.634 177.584 -0.029 0.000 1.169 914 A CA 1.069 53.083 52.037 -0.039 0.000 0.638 914 A CB -0.264 18.752 19.000 0.026 0.000 0.812 914 A HN 0.359 nan 8.150 nan 0.000 0.446 915 Q N -1.038 118.743 119.800 -0.032 0.000 2.123 915 Q HA -0.161 4.211 4.340 0.054 0.000 0.199 915 Q C 2.039 178.019 176.000 -0.034 0.000 0.966 915 Q CA 1.334 57.123 55.803 -0.023 0.000 0.845 915 Q CB -0.099 28.627 28.738 -0.021 0.000 0.907 915 Q HN 0.689 nan 8.270 nan 0.000 0.439 916 E N 1.556 121.725 120.200 -0.053 0.000 2.085 916 E HA -0.235 4.147 4.350 0.054 0.000 0.194 916 E C 1.355 177.928 176.600 -0.044 0.000 0.994 916 E CA 1.780 58.150 56.400 -0.051 0.000 0.801 916 E CB -0.164 29.494 29.700 -0.071 0.000 0.743 916 E HN 0.343 nan 8.360 nan 0.000 0.453 917 D N -0.545 119.824 120.400 -0.051 0.000 2.144 917 D HA -0.158 4.514 4.640 0.054 0.000 0.200 917 D C 2.064 178.341 176.300 -0.038 0.000 0.978 917 D CA 1.202 55.173 54.000 -0.048 0.000 0.833 917 D CB -0.124 40.637 40.800 -0.065 0.000 0.961 917 D HN 0.102 nan 8.370 nan 0.000 0.470 918 R N -0.108 120.373 120.500 -0.030 0.000 2.189 918 R HA -0.030 4.342 4.340 0.054 0.000 0.223 918 R C 2.276 178.567 176.300 -0.015 0.000 1.092 918 R CA 0.652 56.742 56.100 -0.017 0.000 0.989 918 R CB -0.017 30.280 30.300 -0.004 0.000 0.876 918 R HN 0.147 nan 8.270 nan 0.000 0.457 919 R N 0.152 120.641 120.500 -0.019 0.000 2.075 919 R HA -0.021 4.351 4.340 0.054 0.000 0.220 919 R C 1.670 177.961 176.300 -0.016 0.000 1.118 919 R CA 1.155 57.246 56.100 -0.016 0.000 0.986 919 R CB 0.119 30.409 30.300 -0.017 0.000 0.884 919 R HN 0.272 nan 8.270 nan 0.000 0.439 920 E N 0.237 120.425 120.200 -0.020 0.000 2.033 920 E HA -0.104 4.278 4.350 0.054 0.000 0.189 920 E C 1.102 177.691 176.600 -0.018 0.000 0.979 920 E CA 0.352 56.741 56.400 -0.018 0.000 0.802 920 E CB -0.075 29.613 29.700 -0.020 0.000 0.763 920 E HN 0.097 nan 8.360 nan 0.000 0.449 921 R N 0.000 120.487 120.500 -0.022 0.000 2.786 921 R HA 0.000 4.372 4.340 0.054 0.000 0.208 921 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 921 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 921 R HN 0.000 nan 8.270 nan 0.000 0.535