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 3l6v_1_A DATA FIRST_RESID 530 DATA SEQUENCE MDLIAPEDVV VTLSHAGYAK RQPVSAYRAQ RRGGRGRSAA STKEEDFIDQ DATA SEQUENCE LWLVNTHDTL LTFTSSGKVF WLPVHQLPEA GSNARGRPII NWIPLESGER DATA SEQUENCE VQAVLPVREY ADNRYVFMAT RNGTVKKTPL SEFAFRLARG KIAINLDEGD DATA SEQUENCE ALVGVALTDG DRDVLLFASN GKTVRFGEST VRSMGRTATG VRGIRLAKGE DATA SEQUENCE EVVSLIVSER AXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXAYIL DATA SEQUENCE TATENGYGKR TPLAEYPRKG RGTQGVIGIQ TTERNGKLVR AVLLGSTDEV DATA SEQUENCE MLISDGGTLV RTRGSEISRV GRNTQGVTLI RLSKGEKLQA VERLDASL 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 530 M HA 0.000 nan 4.480 nan 0.000 0.227 530 M C 0.000 176.303 176.300 0.005 0.000 1.140 530 M CA 0.000 55.303 55.300 0.005 0.000 0.988 530 M CB 0.000 32.603 32.600 0.004 0.000 1.302 531 D N 2.907 123.310 120.400 0.005 0.000 2.518 531 D HA 0.510 5.151 4.640 0.002 0.000 0.230 531 D C -1.045 175.258 176.300 0.005 0.000 1.138 531 D CA -0.103 53.901 54.000 0.005 0.000 0.964 531 D CB 0.585 41.388 40.800 0.005 0.000 1.011 531 D HN 0.515 nan 8.370 nan 0.000 0.517 532 L N 2.656 123.882 121.223 0.005 0.000 2.350 532 L HA 0.297 4.638 4.340 0.002 0.000 0.275 532 L C 1.077 177.950 176.870 0.004 0.000 1.099 532 L CA -0.454 54.389 54.840 0.004 0.000 0.808 532 L CB 1.605 43.667 42.059 0.006 0.000 1.149 532 L HN 0.252 nan 8.230 nan 0.000 0.442 533 I N 1.267 121.838 120.570 0.002 0.000 4.624 533 I HA 0.202 4.373 4.170 0.002 0.000 0.327 533 I C 1.048 177.163 176.117 -0.004 0.000 1.295 533 I CA 0.182 61.482 61.300 0.000 0.000 1.267 533 I CB 0.559 38.558 38.000 -0.002 0.000 1.249 533 I HN 0.623 nan 8.210 nan 0.000 0.440 534 A N 3.469 126.285 122.820 -0.006 0.000 2.567 534 A HA 0.324 4.645 4.320 0.002 0.000 0.240 534 A C -1.989 175.591 177.584 -0.005 0.000 1.053 534 A CA -0.488 51.542 52.037 -0.011 0.000 0.755 534 A CB -1.036 17.959 19.000 -0.008 0.000 0.978 534 A HN 0.168 nan 8.150 nan 0.000 0.507 535 P HA 0.184 nan 4.420 nan 0.000 0.276 535 P C -0.217 177.089 177.300 0.010 0.000 1.230 535 P CA -0.335 62.767 63.100 0.003 0.000 0.776 535 P CB 0.653 32.348 31.700 -0.008 0.000 0.888 536 E N 2.107 122.321 120.200 0.023 0.000 2.413 536 E HA 0.003 4.354 4.350 0.002 0.000 0.263 536 E C -0.152 176.466 176.600 0.030 0.000 1.015 536 E CA -0.341 56.075 56.400 0.027 0.000 0.916 536 E CB 0.423 30.144 29.700 0.035 0.000 0.947 536 E HN 0.357 nan 8.360 nan 0.000 0.440 537 D N 1.758 122.173 120.400 0.025 0.000 2.363 537 D HA 0.154 4.795 4.640 0.002 0.000 0.240 537 D C -0.632 175.686 176.300 0.031 0.000 1.236 537 D CA -0.014 54.001 54.000 0.025 0.000 0.927 537 D CB 1.206 42.016 40.800 0.016 0.000 1.150 537 D HN 0.081 nan 8.370 nan 0.000 0.458 538 V N 0.842 120.772 119.914 0.027 0.000 2.656 538 V HA 0.193 4.314 4.120 0.002 0.000 0.307 538 V C -0.272 175.823 176.094 0.003 0.000 1.051 538 V CA -0.941 61.375 62.300 0.026 0.000 0.893 538 V CB 2.149 33.994 31.823 0.038 0.000 0.999 538 V HN 0.394 nan 8.190 nan 0.000 0.426 539 V N 5.351 125.246 119.914 -0.032 0.000 2.432 539 V HA 0.624 4.745 4.120 0.002 0.000 0.271 539 V C -0.290 175.792 176.094 -0.020 0.000 1.046 539 V CA -0.045 62.196 62.300 -0.099 0.000 0.945 539 V CB 1.321 32.912 31.823 -0.387 0.000 0.992 539 V HN 0.519 nan 8.190 nan 0.000 0.471 540 V N 6.434 126.388 119.914 0.067 0.000 2.439 540 V HA 0.598 4.719 4.120 0.002 0.000 0.282 540 V C 0.746 176.956 176.094 0.194 0.000 1.039 540 V CA 0.358 62.746 62.300 0.147 0.000 0.913 540 V CB 1.636 33.575 31.823 0.193 0.000 0.983 540 V HN 1.176 nan 8.190 nan 0.000 0.460 541 T N 3.458 118.095 114.554 0.140 0.000 2.924 541 T HA 0.748 5.099 4.350 0.002 0.000 0.291 541 T C -0.837 173.956 174.700 0.154 0.000 1.045 541 T CA -0.773 61.381 62.100 0.091 0.000 1.015 541 T CB 2.036 70.932 68.868 0.047 0.000 1.103 541 T HN 0.451 nan 8.240 nan 0.000 0.496 542 L N 2.552 123.829 121.223 0.091 0.000 2.409 542 L HA 0.575 4.915 4.340 0.002 0.000 0.272 542 L C 0.212 177.099 176.870 0.029 0.000 0.980 542 L CA -0.640 54.267 54.840 0.112 0.000 0.826 542 L CB 2.222 44.387 42.059 0.177 0.000 1.268 542 L HN 1.134 nan 8.230 nan 0.000 0.407 543 S N 2.339 118.066 115.700 0.046 0.000 2.669 543 S HA 0.184 4.655 4.470 0.002 0.000 0.270 543 S C 1.115 175.644 174.600 -0.117 0.000 1.225 543 S CA -0.440 57.745 58.200 -0.024 0.000 0.991 543 S CB 1.032 64.272 63.200 0.067 0.000 0.987 543 S HN 0.816 nan 8.310 nan 0.000 0.552 544 H N 0.948 119.744 119.070 -0.456 0.000 2.387 544 H HA -0.074 4.483 4.556 0.002 0.000 0.299 544 H C 2.018 177.208 175.328 -0.229 0.000 1.090 544 H CA 1.662 57.411 56.048 -0.500 0.000 1.332 544 H CB -0.405 28.684 29.762 -1.122 0.000 1.386 544 H HN 0.802 nan 8.280 nan 0.000 0.516 545 A N -0.113 122.609 122.820 -0.163 0.000 2.066 545 A HA 0.123 4.443 4.320 0.002 0.000 0.218 545 A C 1.820 179.297 177.584 -0.179 0.000 1.157 545 A CA 1.295 53.269 52.037 -0.106 0.000 0.670 545 A CB -0.314 18.755 19.000 0.115 0.000 0.804 545 A HN 0.653 nan 8.150 nan 0.000 0.453 546 G N -2.719 105.996 108.800 -0.142 0.000 2.155 546 G HA2 -0.151 3.810 3.960 0.002 0.000 0.135 546 G HA3 -0.151 3.810 3.960 0.002 0.000 0.135 546 G C -0.310 174.456 174.900 -0.222 0.000 1.023 546 G CA -0.245 44.746 45.100 -0.182 0.000 0.688 546 G HN 0.329 nan 8.290 nan 0.000 0.499 547 Y N 0.758 121.063 120.300 0.007 0.000 2.308 547 Y HA 0.627 5.178 4.550 0.002 0.000 0.329 547 Y C 0.753 176.692 175.900 0.065 0.000 1.111 547 Y CA 0.245 58.373 58.100 0.046 0.000 1.179 547 Y CB 1.712 40.194 38.460 0.036 0.000 1.201 547 Y HN 0.475 nan 8.280 nan 0.000 0.483 548 A N 4.051 127.011 122.820 0.234 0.000 2.340 548 A HA 0.859 5.180 4.320 0.002 0.000 0.331 548 A C -0.807 176.873 177.584 0.159 0.000 1.140 548 A CA -0.767 51.370 52.037 0.165 0.000 0.801 548 A CB 1.301 20.360 19.000 0.097 0.000 1.234 548 A HN 0.794 nan 8.150 nan 0.000 0.469 549 K N -0.000 120.467 120.400 0.113 0.000 2.568 549 K HA 0.512 4.833 4.320 0.002 0.000 0.273 549 K C -1.133 175.506 176.600 0.066 0.000 0.951 549 K CA -0.645 55.699 56.287 0.095 0.000 0.854 549 K CB 2.162 34.723 32.500 0.102 0.000 1.424 549 K HN 0.953 nan 8.250 nan 0.000 0.427 550 R N 1.411 121.940 120.500 0.048 0.000 2.837 550 R HA 0.525 4.866 4.340 0.002 0.000 0.271 550 R C -1.451 174.878 176.300 0.049 0.000 0.993 550 R CA -1.012 55.111 56.100 0.038 0.000 0.931 550 R CB 2.201 32.508 30.300 0.011 0.000 1.206 550 R HN 0.555 nan 8.270 nan 0.000 0.474 551 Q N 1.637 121.469 119.800 0.054 0.000 2.352 551 Q HA 0.379 4.720 4.340 0.002 0.000 0.270 551 Q C -2.818 173.226 176.000 0.074 0.000 1.006 551 Q CA -2.118 53.730 55.803 0.075 0.000 0.880 551 Q CB 3.134 31.946 28.738 0.124 0.000 1.392 551 Q HN 0.445 nan 8.270 nan 0.000 0.401 552 P HA -0.093 nan 4.420 nan 0.000 0.262 552 P C 0.423 177.779 177.300 0.094 0.000 1.182 552 P CA 0.130 63.272 63.100 0.069 0.000 0.761 552 P CB 0.814 32.551 31.700 0.062 0.000 0.795 553 V N 3.494 123.454 119.914 0.078 0.000 2.594 553 V HA -0.238 3.883 4.120 0.002 0.000 0.253 553 V C 1.931 178.110 176.094 0.141 0.000 1.069 553 V CA 2.744 65.108 62.300 0.106 0.000 1.082 553 V CB -0.997 30.858 31.823 0.054 0.000 0.680 553 V HN 0.694 nan 8.190 nan 0.000 0.469 554 S N 0.410 116.166 115.700 0.094 0.000 2.402 554 S HA -0.047 4.424 4.470 0.002 0.000 0.229 554 S C 2.064 176.710 174.600 0.076 0.000 1.021 554 S CA 1.235 59.481 58.200 0.077 0.000 0.974 554 S CB -0.504 62.727 63.200 0.051 0.000 0.800 554 S HN 0.790 nan 8.310 nan 0.000 0.484 555 A N 0.625 123.498 122.820 0.087 0.000 1.930 555 A HA 0.105 4.426 4.320 0.002 0.000 0.215 555 A C 1.983 179.611 177.584 0.072 0.000 1.176 555 A CA 1.062 53.139 52.037 0.066 0.000 0.632 555 A CB -1.158 17.881 19.000 0.064 0.000 0.819 555 A HN 0.584 nan 8.150 nan 0.000 0.445 556 Y N 0.823 121.132 120.300 0.016 0.000 2.081 556 Y HA -0.264 4.286 4.550 0.002 0.000 0.280 556 Y C 2.545 178.451 175.900 0.010 0.000 1.163 556 Y CA 2.299 60.408 58.100 0.015 0.000 1.135 556 Y CB -0.231 38.240 38.460 0.019 0.000 0.970 556 Y HN 0.220 nan 8.280 nan 0.000 0.498 557 R N -0.253 120.304 120.500 0.095 0.000 2.081 557 R HA -0.131 4.210 4.340 0.002 0.000 0.235 557 R C 2.447 178.711 176.300 -0.060 0.000 1.131 557 R CA 1.133 57.239 56.100 0.010 0.000 0.960 557 R CB -0.663 29.688 30.300 0.084 0.000 0.856 557 R HN 0.455 nan 8.270 nan 0.000 0.436 558 A N 0.824 123.624 122.820 -0.033 0.000 2.015 558 A HA -0.139 4.181 4.320 0.002 0.000 0.219 558 A C 1.732 179.276 177.584 -0.066 0.000 1.163 558 A CA 1.013 53.028 52.037 -0.036 0.000 0.646 558 A CB -0.089 18.904 19.000 -0.011 0.000 0.806 558 A HN 0.322 nan 8.150 nan 0.000 0.448 559 Q N -0.646 119.090 119.800 -0.107 0.000 2.360 559 Q HA 0.116 4.457 4.340 0.002 0.000 0.202 559 Q C 0.082 175.975 176.000 -0.179 0.000 0.915 559 Q CA -0.296 55.433 55.803 -0.123 0.000 0.943 559 Q CB 0.285 28.957 28.738 -0.110 0.000 1.064 559 Q HN 0.439 nan 8.270 nan 0.000 0.511 560 R N 1.156 121.520 120.500 -0.227 0.000 2.449 560 R HA 0.015 4.356 4.340 0.002 0.000 0.296 560 R C 0.554 176.781 176.300 -0.121 0.000 1.047 560 R CA 0.440 56.408 56.100 -0.221 0.000 1.018 560 R CB 0.500 30.674 30.300 -0.209 0.000 0.962 560 R HN 0.224 nan 8.270 nan 0.000 0.428 561 R N 2.112 122.552 120.500 -0.100 0.000 2.453 561 R HA 0.197 4.538 4.340 0.002 0.000 0.233 561 R C 1.503 177.773 176.300 -0.051 0.000 0.895 561 R CA 0.228 56.289 56.100 -0.064 0.000 1.028 561 R CB -0.410 29.857 30.300 -0.055 0.000 1.255 561 R HN 0.791 nan 8.270 nan 0.000 0.571 562 G N 0.992 109.759 108.800 -0.054 0.000 2.689 562 G HA2 -0.269 3.692 3.960 0.002 0.000 0.371 562 G HA3 -0.269 3.692 3.960 0.002 0.000 0.371 562 G C 1.398 176.277 174.900 -0.035 0.000 1.062 562 G CA 2.438 47.514 45.100 -0.040 0.000 0.873 562 G HN 1.115 nan 8.290 nan 0.000 0.697 563 G N -1.554 107.227 108.800 -0.031 0.000 2.708 563 G HA2 -0.378 3.583 3.960 0.002 0.000 0.229 563 G HA3 -0.378 3.583 3.960 0.002 0.000 0.229 563 G C 0.966 175.849 174.900 -0.030 0.000 1.236 563 G CA 1.220 46.303 45.100 -0.029 0.000 0.749 563 G HN 1.102 nan 8.290 nan 0.000 0.515 564 R N 2.584 123.064 120.500 -0.033 0.000 5.015 564 R HA 0.388 4.729 4.340 0.002 0.000 0.181 564 R C 1.431 177.707 176.300 -0.040 0.000 2.160 564 R CA 0.928 57.006 56.100 -0.036 0.000 1.752 564 R CB -1.127 29.149 30.300 -0.040 0.000 1.324 564 R HN 1.609 nan 8.270 nan 0.000 0.820 565 G N 0.638 109.417 108.800 -0.035 0.000 2.750 565 G HA2 -0.334 3.627 3.960 0.002 0.000 0.228 565 G HA3 -0.334 3.627 3.960 0.002 0.000 0.228 565 G C 0.488 175.364 174.900 -0.039 0.000 1.367 565 G CA -0.287 44.791 45.100 -0.036 0.000 0.871 565 G HN 0.468 nan 8.290 nan 0.000 0.560 566 R N 0.170 120.647 120.500 -0.039 0.000 2.100 566 R HA 0.232 4.573 4.340 0.002 0.000 0.220 566 R C 1.547 177.816 176.300 -0.050 0.000 1.091 566 R CA 1.643 57.718 56.100 -0.042 0.000 0.986 566 R CB -0.160 30.117 30.300 -0.038 0.000 0.888 566 R HN 0.978 nan 8.270 nan 0.000 0.444 567 S N -1.334 114.335 115.700 -0.053 0.000 2.671 567 S HA 0.816 5.287 4.470 0.002 0.000 0.277 567 S C -1.297 173.264 174.600 -0.066 0.000 1.165 567 S CA -0.784 57.378 58.200 -0.064 0.000 0.822 567 S CB 2.532 65.693 63.200 -0.065 0.000 1.150 567 S HN 0.157 nan 8.310 nan 0.000 0.479 568 A N -0.211 122.561 122.820 -0.080 0.000 2.604 568 A HA 0.944 5.265 4.320 0.002 0.000 0.295 568 A C -0.917 176.609 177.584 -0.096 0.000 1.067 568 A CA -0.406 51.582 52.037 -0.082 0.000 0.683 568 A CB 1.022 19.970 19.000 -0.087 0.000 1.281 568 A HN 2.125 nan 8.150 nan 0.000 0.407 569 A N 0.311 123.080 122.820 -0.085 0.000 2.449 569 A HA 0.933 5.254 4.320 0.002 0.000 0.302 569 A C -0.383 177.154 177.584 -0.079 0.000 1.048 569 A CA 0.074 52.058 52.037 -0.089 0.000 0.708 569 A CB 1.579 20.535 19.000 -0.073 0.000 1.274 569 A HN 2.208 nan 8.150 nan 0.000 0.410 570 S N 0.159 115.808 115.700 -0.085 0.000 2.549 570 S HA 0.693 5.164 4.470 0.002 0.000 0.280 570 S C -0.024 174.549 174.600 -0.044 0.000 1.109 570 S CA 0.284 58.447 58.200 -0.062 0.000 0.905 570 S CB 2.052 65.210 63.200 -0.070 0.000 1.081 570 S HN 0.815 nan 8.310 nan 0.000 0.477 571 T N 2.291 116.830 114.554 -0.024 0.000 3.004 571 T HA 0.299 4.650 4.350 0.002 0.000 0.266 571 T C 1.150 175.853 174.700 0.004 0.000 0.986 571 T CA 0.039 62.132 62.100 -0.012 0.000 0.902 571 T CB -0.028 68.832 68.868 -0.013 0.000 1.118 571 T HN 0.627 nan 8.240 nan 0.000 0.522 572 K N 1.337 121.741 120.400 0.007 0.000 2.283 572 K HA 0.013 4.333 4.320 0.002 0.000 0.202 572 K C 0.310 176.934 176.600 0.040 0.000 1.048 572 K CA 0.669 56.968 56.287 0.020 0.000 0.948 572 K CB 0.029 32.541 32.500 0.020 0.000 0.742 572 K HN 0.415 nan 8.250 nan 0.000 0.458 573 E N 1.212 121.444 120.200 0.053 0.000 2.440 573 E HA -0.214 4.137 4.350 0.002 0.000 0.246 573 E C -0.661 176.008 176.600 0.115 0.000 1.165 573 E CA 0.583 57.038 56.400 0.092 0.000 0.726 573 E CB -1.573 28.176 29.700 0.081 0.000 1.271 573 E HN 0.572 nan 8.360 nan 0.000 0.397 574 E N 0.591 120.860 120.200 0.114 0.000 2.398 574 E HA 0.198 4.549 4.350 0.002 0.000 0.263 574 E C 0.128 176.859 176.600 0.219 0.000 1.046 574 E CA -0.644 55.832 56.400 0.127 0.000 0.908 574 E CB 0.753 30.512 29.700 0.098 0.000 0.963 574 E HN 0.039 nan 8.360 nan 0.000 0.431 575 D N 1.369 121.867 120.400 0.164 0.000 2.357 575 D HA 0.263 4.904 4.640 0.002 0.000 0.242 575 D C -0.931 175.506 176.300 0.228 0.000 1.153 575 D CA -0.068 54.019 54.000 0.145 0.000 0.918 575 D CB 0.374 41.223 40.800 0.082 0.000 1.181 575 D HN 0.432 nan 8.370 nan 0.000 0.435 576 F N 0.005 120.008 119.950 0.089 0.000 2.668 576 F HA 0.411 4.939 4.527 0.002 0.000 0.309 576 F C -0.984 174.861 175.800 0.075 0.000 1.117 576 F CA -1.620 56.411 58.000 0.053 0.000 0.951 576 F CB 0.389 39.394 39.000 0.009 0.000 1.323 576 F HN 0.201 nan 8.300 nan 0.000 0.451 577 I N 1.047 121.730 120.570 0.188 0.000 2.441 577 I HA 0.466 4.637 4.170 0.002 0.000 0.287 577 I C -0.139 176.057 176.117 0.130 0.000 1.049 577 I CA 0.193 61.542 61.300 0.083 0.000 1.381 577 I CB 1.128 39.173 38.000 0.076 0.000 1.409 577 I HN 0.712 nan 8.210 nan 0.000 0.523 578 D N 3.577 123.980 120.400 0.006 0.000 2.500 578 D HA 0.150 4.791 4.640 0.002 0.000 0.217 578 D C -0.212 176.018 176.300 -0.117 0.000 1.159 578 D CA 0.005 54.026 54.000 0.036 0.000 0.828 578 D CB 0.192 41.059 40.800 0.111 0.000 1.039 578 D HN 0.530 nan 8.370 nan 0.000 0.512 579 Q N 0.474 120.129 119.800 -0.243 0.000 2.331 579 Q HA 0.546 4.887 4.340 0.002 0.000 0.272 579 Q C -1.449 174.135 176.000 -0.695 0.000 1.062 579 Q CA -0.653 54.786 55.803 -0.607 0.000 0.806 579 Q CB 3.294 31.552 28.738 -0.800 0.000 1.312 579 Q HN 0.236 nan 8.270 nan 0.000 0.431 580 L N 1.847 122.540 121.223 -0.884 0.000 2.505 580 L HA 0.645 4.986 4.340 0.002 0.000 0.266 580 L C -1.911 174.623 176.870 -0.560 0.000 0.954 580 L CA -0.282 54.234 54.840 -0.540 0.000 0.852 580 L CB 1.402 43.270 42.059 -0.318 0.000 1.282 580 L HN 0.552 nan 8.230 nan 0.000 0.403 581 W N 5.718 126.959 121.300 -0.099 0.000 2.883 581 W HA 0.394 5.055 4.660 0.001 0.000 0.335 581 W C -1.176 175.280 176.519 -0.105 0.000 1.083 581 W CA -1.010 56.283 57.345 -0.087 0.000 1.233 581 W CB 2.190 31.608 29.460 -0.069 0.000 1.412 581 W HN 0.259 nan 8.180 nan 0.000 0.490 582 L N 4.744 126.041 121.223 0.123 0.000 2.264 582 L HA 0.624 4.965 4.340 0.002 0.000 0.289 582 L C -0.203 176.699 176.870 0.055 0.000 1.044 582 L CA -0.310 54.556 54.840 0.042 0.000 0.807 582 L CB 0.638 42.700 42.059 0.004 0.000 1.192 582 L HN 0.221 nan 8.230 nan 0.000 0.425 583 V N 1.596 121.530 119.914 0.034 0.000 3.206 583 V HA 0.596 4.717 4.120 0.002 0.000 0.305 583 V C -0.678 175.424 176.094 0.014 0.000 1.257 583 V CA -1.160 61.148 62.300 0.015 0.000 1.057 583 V CB 1.719 33.535 31.823 -0.011 0.000 1.075 583 V HN 0.793 nan 8.190 nan 0.000 0.443 584 N N 0.441 119.146 118.700 0.008 0.000 2.529 584 N HA 0.291 5.032 4.740 0.002 0.000 0.278 584 N C 1.051 176.599 175.510 0.063 0.000 1.146 584 N CA 0.541 53.606 53.050 0.025 0.000 0.980 584 N CB 1.690 40.179 38.487 0.004 0.000 1.124 584 N HN 0.858 nan 8.380 nan 0.000 0.458 585 T N 1.209 115.829 114.554 0.110 0.000 2.822 585 T HA -0.169 4.182 4.350 0.002 0.000 0.270 585 T C 0.749 175.583 174.700 0.222 0.000 1.064 585 T CA 1.538 63.742 62.100 0.174 0.000 1.131 585 T CB -0.392 68.616 68.868 0.232 0.000 0.858 585 T HN 0.494 nan 8.240 nan 0.000 0.483 586 H N 0.552 119.633 119.070 0.019 0.000 2.539 586 H HA 0.258 4.815 4.556 0.002 0.000 0.267 586 H C 0.593 175.915 175.328 -0.009 0.000 0.982 586 H CA -0.409 55.641 56.048 0.003 0.000 1.146 586 H CB -0.067 29.687 29.762 -0.012 0.000 1.382 586 H HN 0.310 nan 8.280 nan 0.000 0.577 587 D N -0.099 120.348 120.400 0.079 0.000 2.384 587 D HA 0.153 4.794 4.640 0.002 0.000 0.244 587 D C 0.302 176.586 176.300 -0.028 0.000 1.251 587 D CA 0.420 54.418 54.000 -0.004 0.000 0.961 587 D CB 0.837 41.606 40.800 -0.052 0.000 1.116 587 D HN 0.038 nan 8.370 nan 0.000 0.484 588 T N 0.240 114.757 114.554 -0.061 0.000 2.876 588 T HA 0.489 4.840 4.350 0.002 0.000 0.289 588 T C -0.281 174.334 174.700 -0.142 0.000 1.014 588 T CA -0.666 61.410 62.100 -0.041 0.000 0.986 588 T CB 0.924 69.866 68.868 0.123 0.000 1.021 588 T HN 0.078 nan 8.240 nan 0.000 0.458 589 L N 3.001 124.107 121.223 -0.195 0.000 2.257 589 L HA 0.483 4.824 4.340 0.002 0.000 0.290 589 L C -0.578 176.138 176.870 -0.258 0.000 1.044 589 L CA -0.927 53.732 54.840 -0.303 0.000 0.810 589 L CB 0.692 42.510 42.059 -0.401 0.000 1.193 589 L HN 0.317 nan 8.230 nan 0.000 0.425 590 L N 3.792 124.847 121.223 -0.280 0.000 2.278 590 L HA 0.388 4.729 4.340 0.002 0.000 0.287 590 L C -0.057 176.598 176.870 -0.358 0.000 1.072 590 L CA 0.596 55.191 54.840 -0.407 0.000 0.819 590 L CB 1.185 43.052 42.059 -0.319 0.000 1.176 590 L HN 0.533 nan 8.230 nan 0.000 0.435 591 T N 5.311 119.579 114.554 -0.477 0.000 2.812 591 T HA 0.544 4.895 4.350 0.002 0.000 0.282 591 T C -0.642 173.880 174.700 -0.298 0.000 0.990 591 T CA -0.170 61.797 62.100 -0.222 0.000 0.960 591 T CB 0.498 69.309 68.868 -0.095 0.000 0.948 591 T HN 0.130 nan 8.240 nan 0.000 0.438 592 F N 1.056 120.988 119.950 -0.029 0.000 2.480 592 F HA 0.582 5.110 4.527 0.001 0.000 0.329 592 F C 0.978 176.810 175.800 0.054 0.000 1.091 592 F CA -0.773 57.227 58.000 -0.000 0.000 0.972 592 F CB 2.095 41.070 39.000 -0.042 0.000 1.150 592 F HN 0.344 nan 8.300 nan 0.000 0.467 593 T N 0.954 115.664 114.554 0.259 0.000 2.918 593 T HA 0.158 4.509 4.350 0.002 0.000 0.286 593 T C 1.058 175.853 174.700 0.158 0.000 1.026 593 T CA -0.365 61.851 62.100 0.194 0.000 1.031 593 T CB 1.817 70.826 68.868 0.235 0.000 1.046 593 T HN 0.689 nan 8.240 nan 0.000 0.479 594 S N 1.812 117.580 115.700 0.114 0.000 2.429 594 S HA -0.174 4.297 4.470 0.002 0.000 0.251 594 S C 1.872 176.524 174.600 0.086 0.000 1.104 594 S CA 2.116 60.368 58.200 0.086 0.000 1.130 594 S CB -0.262 62.979 63.200 0.069 0.000 1.000 594 S HN 0.702 nan 8.310 nan 0.000 0.449 595 S N -0.470 115.288 115.700 0.096 0.000 2.671 595 S HA 0.388 4.859 4.470 0.002 0.000 0.220 595 S C 1.183 175.836 174.600 0.088 0.000 0.951 595 S CA 0.530 58.781 58.200 0.085 0.000 0.932 595 S CB 0.413 63.664 63.200 0.085 0.000 0.777 595 S HN 0.849 nan 8.310 nan 0.000 0.508 596 G N 1.814 110.681 108.800 0.111 0.000 2.136 596 G HA2 -0.244 3.716 3.960 0.002 0.000 0.242 596 G HA3 -0.244 3.716 3.960 0.002 0.000 0.242 596 G C -0.160 174.808 174.900 0.114 0.000 0.989 596 G CA -0.070 45.103 45.100 0.120 0.000 0.682 596 G HN 0.475 nan 8.290 nan 0.000 0.522 597 K N -0.784 119.673 120.400 0.095 0.000 2.123 597 K HA 0.788 5.109 4.320 0.002 0.000 0.248 597 K C -0.484 176.033 176.600 -0.139 0.000 0.969 597 K CA -0.845 55.423 56.287 -0.031 0.000 0.882 597 K CB 2.930 35.404 32.500 -0.044 0.000 1.080 597 K HN 0.287 nan 8.250 nan 0.000 0.441 598 V N 2.786 122.425 119.914 -0.459 0.000 2.735 598 V HA 0.617 4.738 4.120 0.002 0.000 0.310 598 V C -1.751 173.761 176.094 -0.971 0.000 1.061 598 V CA -0.578 61.244 62.300 -0.796 0.000 0.913 598 V CB 1.015 32.287 31.823 -0.918 0.000 1.005 598 V HN 0.620 nan 8.190 nan 0.000 0.428 599 F N 3.920 123.491 119.950 -0.632 0.000 2.640 599 F HA 0.673 5.201 4.527 0.001 0.000 0.324 599 F C -0.574 174.963 175.800 -0.439 0.000 1.077 599 F CA -0.744 57.093 58.000 -0.273 0.000 0.965 599 F CB 1.956 40.934 39.000 -0.037 0.000 1.351 599 F HN 0.380 nan 8.300 nan 0.000 0.487 600 W N 3.240 124.622 121.300 0.137 0.000 2.538 600 W HA 0.535 5.195 4.660 0.001 0.000 0.322 600 W C -1.276 175.253 176.519 0.017 0.000 1.028 600 W CA -0.641 56.730 57.345 0.043 0.000 1.228 600 W CB 1.878 31.370 29.460 0.053 0.000 1.356 600 W HN 0.140 nan 8.180 nan 0.000 0.452 601 L N 6.634 127.896 121.223 0.065 0.000 2.337 601 L HA 0.364 4.705 4.340 0.002 0.000 0.269 601 L C -2.239 174.523 176.870 -0.179 0.000 1.018 601 L CA -1.867 52.873 54.840 -0.166 0.000 0.876 601 L CB 1.527 43.371 42.059 -0.359 0.000 1.236 601 L HN -0.047 nan 8.230 nan 0.000 0.436 602 P HA -0.015 nan 4.420 nan 0.000 0.267 602 P C 0.988 178.209 177.300 -0.132 0.000 1.209 602 P CA -0.107 62.961 63.100 -0.054 0.000 0.763 602 P CB 1.139 32.850 31.700 0.019 0.000 0.816 603 V N 3.056 122.910 119.914 -0.099 0.000 2.469 603 V HA -0.282 3.838 4.120 0.002 0.000 0.251 603 V C 2.141 178.204 176.094 -0.052 0.000 1.064 603 V CA 1.820 64.054 62.300 -0.109 0.000 1.066 603 V CB -1.408 30.378 31.823 -0.062 0.000 0.667 603 V HN 0.776 nan 8.190 nan 0.000 0.461 604 H N 0.135 119.160 119.070 -0.074 0.000 2.489 604 H HA -0.123 4.434 4.556 0.001 0.000 0.293 604 H C 2.245 177.569 175.328 -0.006 0.000 1.066 604 H CA 1.472 57.497 56.048 -0.038 0.000 1.305 604 H CB 0.237 29.962 29.762 -0.062 0.000 1.386 604 H HN 0.545 nan 8.280 nan 0.000 0.551 605 Q N 0.209 120.014 119.800 0.008 0.000 2.297 605 Q HA 0.048 4.389 4.340 0.002 0.000 0.204 605 Q C 0.666 176.726 176.000 0.099 0.000 0.962 605 Q CA 0.056 55.917 55.803 0.096 0.000 0.879 605 Q CB 0.387 29.261 28.738 0.227 0.000 0.947 605 Q HN 0.407 nan 8.270 nan 0.000 0.462 606 L N 2.922 124.086 121.223 -0.097 0.000 2.461 606 L HA 0.138 4.479 4.340 0.002 0.000 0.272 606 L C -1.930 174.958 176.870 0.030 0.000 1.197 606 L CA -1.712 53.097 54.840 -0.052 0.000 0.836 606 L CB -0.030 41.945 42.059 -0.140 0.000 1.105 606 L HN -0.025 nan 8.230 nan 0.000 0.477 607 P HA 0.075 nan 4.420 nan 0.000 0.278 607 P C -1.087 176.236 177.300 0.038 0.000 1.238 607 P CA -0.496 62.647 63.100 0.072 0.000 0.794 607 P CB 0.939 32.705 31.700 0.110 0.000 0.955 608 E N 1.285 121.495 120.200 0.017 0.000 2.152 608 E HA 0.499 4.850 4.350 0.002 0.000 0.285 608 E C -0.972 175.649 176.600 0.035 0.000 1.043 608 E CA -0.471 55.941 56.400 0.021 0.000 0.839 608 E CB 0.227 29.932 29.700 0.009 0.000 1.069 608 E HN 0.555 nan 8.360 nan 0.000 0.399 609 A N 3.218 126.066 122.820 0.046 0.000 2.608 609 A HA 0.646 4.967 4.320 0.002 0.000 0.292 609 A C -0.136 177.481 177.584 0.055 0.000 1.066 609 A CA -0.327 51.737 52.037 0.045 0.000 0.676 609 A CB 1.162 20.187 19.000 0.041 0.000 1.277 609 A HN 0.682 nan 8.150 nan 0.000 0.413 610 G N -0.249 108.577 108.800 0.044 0.000 2.653 610 G HA2 0.439 4.399 3.960 0.002 0.000 0.265 610 G HA3 0.439 4.399 3.960 0.002 0.000 0.265 610 G C 1.107 176.034 174.900 0.045 0.000 1.237 610 G CA 0.475 45.602 45.100 0.045 0.000 0.946 610 G HN 1.787 nan 8.290 nan 0.000 0.522 611 S N -1.159 114.564 115.700 0.038 0.000 2.595 611 S HA -0.102 4.368 4.470 0.002 0.000 0.235 611 S C 1.337 175.945 174.600 0.014 0.000 0.974 611 S CA 1.144 59.363 58.200 0.033 0.000 0.942 611 S CB -0.280 62.925 63.200 0.009 0.000 0.766 611 S HN 0.582 nan 8.310 nan 0.000 0.536 612 N N 1.528 120.232 118.700 0.008 0.000 2.356 612 N HA 0.391 5.132 4.740 0.002 0.000 0.178 612 N C 0.243 175.745 175.510 -0.012 0.000 1.075 612 N CA 0.626 53.674 53.050 -0.004 0.000 0.889 612 N CB 0.192 38.676 38.487 -0.004 0.000 0.999 612 N HN 0.511 nan 8.380 nan 0.000 0.464 613 A N 0.745 123.560 122.820 -0.007 0.000 2.355 613 A HA 0.502 4.823 4.320 0.002 0.000 0.324 613 A C 0.785 178.350 177.584 -0.032 0.000 1.117 613 A CA -0.791 51.234 52.037 -0.020 0.000 0.785 613 A CB 1.107 20.107 19.000 -0.001 0.000 1.254 613 A HN 0.310 nan 8.150 nan 0.000 0.453 614 R N 1.661 122.109 120.500 -0.087 0.000 2.254 614 R HA 0.447 4.787 4.340 0.002 0.000 0.195 614 R C 0.886 177.174 176.300 -0.020 0.000 0.957 614 R CA 0.796 56.812 56.100 -0.141 0.000 1.024 614 R CB -0.193 29.878 30.300 -0.383 0.000 0.952 614 R HN 1.949 nan 8.270 nan 0.000 0.484 615 G N 1.131 109.956 108.800 0.043 0.000 2.527 615 G HA2 -0.239 3.722 3.960 0.002 0.000 0.227 615 G HA3 -0.239 3.722 3.960 0.002 0.000 0.227 615 G C -1.202 173.859 174.900 0.268 0.000 1.291 615 G CA -0.330 44.861 45.100 0.153 0.000 0.904 615 G HN 0.286 nan 8.290 nan 0.000 0.577 616 R N 0.080 120.785 120.500 0.341 0.000 2.750 616 R HA 0.516 4.857 4.340 0.002 0.000 0.281 616 R C -2.911 173.566 176.300 0.295 0.000 0.972 616 R CA -1.815 54.489 56.100 0.340 0.000 0.912 616 R CB 2.014 32.480 30.300 0.276 0.000 1.187 616 R HN 0.316 nan 8.270 nan 0.000 0.464 617 P HA -0.039 nan 4.420 nan 0.000 0.261 617 P C 0.850 178.216 177.300 0.110 0.000 1.183 617 P CA 0.123 63.130 63.100 -0.155 0.000 0.761 617 P CB 0.274 31.835 31.700 -0.232 0.000 0.785 618 I N 3.554 124.189 120.570 0.108 0.000 2.423 618 I HA -0.212 3.959 4.170 0.002 0.000 0.254 618 I C 1.721 177.968 176.117 0.217 0.000 1.151 618 I CA 1.510 62.952 61.300 0.236 0.000 1.421 618 I CB -1.259 36.791 38.000 0.084 0.000 1.079 618 I HN 0.314 nan 8.210 nan 0.000 0.431 619 I N -0.916 119.672 120.570 0.031 0.000 3.334 619 I HA -0.037 4.134 4.170 0.002 0.000 0.282 619 I C 1.602 177.672 176.117 -0.078 0.000 1.313 619 I CA 0.984 62.258 61.300 -0.043 0.000 1.396 619 I CB -0.907 37.034 38.000 -0.098 0.000 1.054 619 I HN 0.088 nan 8.210 nan 0.000 0.495 620 N N 1.018 119.666 118.700 -0.087 0.000 2.364 620 N HA -0.128 4.613 4.740 0.002 0.000 0.183 620 N C 1.073 176.309 175.510 -0.456 0.000 1.022 620 N CA 1.233 54.066 53.050 -0.361 0.000 0.883 620 N CB -0.147 37.940 38.487 -0.666 0.000 0.965 620 N HN 0.651 nan 8.380 nan 0.000 0.438 621 W N -0.293 120.941 121.300 -0.110 0.000 3.008 621 W HA 0.407 5.068 4.660 0.001 0.000 0.355 621 W C -0.389 175.973 176.519 -0.261 0.000 1.095 621 W CA -0.233 57.044 57.345 -0.113 0.000 1.738 621 W CB 0.696 30.123 29.460 -0.054 0.000 1.091 621 W HN -0.127 nan 8.180 nan 0.000 0.574 622 I N 2.635 123.094 120.570 -0.185 0.000 2.537 622 I HA 0.180 4.350 4.170 0.002 0.000 0.276 622 I C -2.241 173.569 176.117 -0.512 0.000 1.063 622 I CA -1.784 59.150 61.300 -0.611 0.000 1.144 622 I CB 1.589 39.348 38.000 -0.401 0.000 1.252 622 I HN -0.430 nan 8.210 nan 0.000 0.480 623 P HA 0.071 nan 4.420 nan 0.000 0.263 623 P C -0.612 176.598 177.300 -0.150 0.000 1.345 623 P CA -0.202 62.760 63.100 -0.230 0.000 1.119 623 P CB 0.075 31.725 31.700 -0.083 0.000 1.363 624 L N 3.256 124.412 121.223 -0.112 0.000 2.326 624 L HA 0.250 4.591 4.340 0.002 0.000 0.278 624 L C 1.097 177.964 176.870 -0.006 0.000 1.092 624 L CA -0.402 54.412 54.840 -0.043 0.000 0.810 624 L CB 0.081 42.111 42.059 -0.049 0.000 1.153 624 L HN 0.322 nan 8.230 nan 0.000 0.439 625 E N 0.539 120.755 120.200 0.027 0.000 2.371 625 E HA 0.154 4.505 4.350 0.002 0.000 0.257 625 E C -0.123 176.486 176.600 0.015 0.000 1.134 625 E CA -0.457 55.958 56.400 0.025 0.000 0.919 625 E CB 0.580 30.304 29.700 0.040 0.000 1.025 625 E HN 0.537 nan 8.360 nan 0.000 0.438 626 S N 0.459 116.166 115.700 0.011 0.000 2.563 626 S HA 0.170 4.641 4.470 0.002 0.000 0.294 626 S C 1.210 175.817 174.600 0.012 0.000 1.279 626 S CA 0.836 59.040 58.200 0.007 0.000 1.069 626 S CB -0.367 62.838 63.200 0.007 0.000 0.828 626 S HN 0.793 nan 8.310 nan 0.000 0.497 627 G N 3.148 111.953 108.800 0.008 0.000 2.257 627 G HA2 -0.288 3.673 3.960 0.002 0.000 0.267 627 G HA3 -0.288 3.673 3.960 0.002 0.000 0.267 627 G C 0.040 174.951 174.900 0.017 0.000 0.984 627 G CA 0.609 45.717 45.100 0.012 0.000 0.626 627 G HN 0.826 nan 8.290 nan 0.000 0.540 628 E N 0.470 120.683 120.200 0.020 0.000 2.366 628 E HA 0.568 4.919 4.350 0.002 0.000 0.266 628 E C 0.485 177.098 176.600 0.022 0.000 1.051 628 E CA -0.558 55.861 56.400 0.032 0.000 0.884 628 E CB 0.396 30.123 29.700 0.046 0.000 1.006 628 E HN 0.453 nan 8.360 nan 0.000 0.417 629 R N 1.702 122.222 120.500 0.033 0.000 2.740 629 R HA 0.365 4.706 4.340 0.002 0.000 0.282 629 R C -1.101 175.222 176.300 0.039 0.000 0.969 629 R CA -0.962 55.152 56.100 0.022 0.000 0.918 629 R CB 1.997 32.311 30.300 0.023 0.000 1.175 629 R HN 0.287 nan 8.270 nan 0.000 0.464 630 V N 3.441 123.368 119.914 0.022 0.000 2.479 630 V HA -0.021 4.100 4.120 0.002 0.000 0.281 630 V C 0.637 176.769 176.094 0.062 0.000 1.031 630 V CA 0.446 62.772 62.300 0.044 0.000 1.038 630 V CB 1.212 33.046 31.823 0.019 0.000 0.981 630 V HN 0.761 nan 8.190 nan 0.000 0.478 631 Q N 3.210 123.069 119.800 0.099 0.000 2.402 631 Q HA 0.431 4.772 4.340 0.002 0.000 0.231 631 Q C 0.468 176.527 176.000 0.099 0.000 0.888 631 Q CA 0.736 56.593 55.803 0.091 0.000 0.938 631 Q CB 1.385 30.177 28.738 0.090 0.000 1.086 631 Q HN 0.849 nan 8.270 nan 0.000 0.543 632 A N 0.064 122.971 122.820 0.145 0.000 2.566 632 A HA 0.621 4.942 4.320 0.002 0.000 0.297 632 A C -1.353 176.344 177.584 0.187 0.000 1.059 632 A CA -0.473 51.651 52.037 0.144 0.000 0.691 632 A CB 1.759 20.789 19.000 0.050 0.000 1.282 632 A HN -0.080 nan 8.150 nan 0.000 0.401 633 V N 2.768 122.769 119.914 0.146 0.000 2.447 633 V HA 0.433 4.554 4.120 0.002 0.000 0.292 633 V C -0.770 175.257 176.094 -0.111 0.000 1.021 633 V CA -0.134 62.165 62.300 -0.002 0.000 0.850 633 V CB 1.117 32.915 31.823 -0.041 0.000 1.005 633 V HN 0.705 nan 8.190 nan 0.000 0.426 634 L N 7.136 128.274 121.223 -0.142 0.000 2.316 634 L HA 0.514 4.855 4.340 0.002 0.000 0.280 634 L C -2.563 174.120 176.870 -0.311 0.000 1.006 634 L CA -1.821 52.915 54.840 -0.173 0.000 0.836 634 L CB 2.287 44.322 42.059 -0.041 0.000 1.221 634 L HN 0.375 nan 8.230 nan 0.000 0.418 635 P HA 0.126 nan 4.420 nan 0.000 0.271 635 P C -0.880 176.274 177.300 -0.244 0.000 1.216 635 P CA -0.171 62.696 63.100 -0.387 0.000 0.771 635 P CB 1.126 32.592 31.700 -0.390 0.000 0.864 636 V N 0.943 120.716 119.914 -0.235 0.000 2.841 636 V HA 0.572 4.693 4.120 0.002 0.000 0.310 636 V C 0.705 176.644 176.094 -0.259 0.000 1.090 636 V CA -0.759 61.379 62.300 -0.269 0.000 0.930 636 V CB 2.412 34.010 31.823 -0.376 0.000 1.014 636 V HN 0.401 nan 8.190 nan 0.000 0.425 637 R N 1.505 121.857 120.500 -0.245 0.000 2.167 637 R HA 0.365 4.706 4.340 0.002 0.000 0.201 637 R C 0.445 176.615 176.300 -0.216 0.000 1.024 637 R CA 1.012 57.009 56.100 -0.172 0.000 1.053 637 R CB 0.384 30.619 30.300 -0.108 0.000 0.987 637 R HN 0.959 nan 8.270 nan 0.000 0.493 638 E N -0.991 119.025 120.200 -0.306 0.000 2.430 638 E HA 0.027 4.378 4.350 0.002 0.000 0.279 638 E C -1.524 174.848 176.600 -0.379 0.000 1.003 638 E CA -0.826 55.405 56.400 -0.283 0.000 0.801 638 E CB 0.365 30.013 29.700 -0.087 0.000 1.313 638 E HN 0.099 nan 8.360 nan 0.000 0.459 639 Y N 0.636 120.919 120.300 -0.028 0.000 2.827 639 Y HA 0.527 5.078 4.550 0.002 0.000 0.373 639 Y C 0.714 176.588 175.900 -0.044 0.000 1.198 639 Y CA -0.337 57.746 58.100 -0.027 0.000 1.589 639 Y CB 0.697 39.132 38.460 -0.042 0.000 1.682 639 Y HN 0.631 nan 8.280 nan 0.000 0.506 640 A N 0.369 123.199 122.820 0.018 0.000 2.425 640 A HA 0.117 4.438 4.320 0.002 0.000 0.242 640 A C 0.314 177.874 177.584 -0.039 0.000 1.077 640 A CA -0.284 51.747 52.037 -0.009 0.000 0.781 640 A CB 0.319 19.299 19.000 -0.035 0.000 1.020 640 A HN 0.455 nan 8.150 nan 0.000 0.494 641 D N -0.198 120.175 120.400 -0.045 0.000 2.411 641 D HA 0.183 4.824 4.640 0.002 0.000 0.251 641 D C 0.207 176.432 176.300 -0.125 0.000 1.201 641 D CA 0.374 54.313 54.000 -0.101 0.000 0.996 641 D CB 0.511 41.278 40.800 -0.054 0.000 1.101 641 D HN 0.544 nan 8.370 nan 0.000 0.504 642 N N -0.080 118.505 118.700 -0.192 0.000 2.828 642 N HA -0.187 4.554 4.740 0.002 0.000 0.248 642 N C -0.662 174.719 175.510 -0.215 0.000 1.044 642 N CA 0.823 53.803 53.050 -0.117 0.000 0.851 642 N CB -0.550 37.947 38.487 0.017 0.000 1.136 642 N HN 0.404 nan 8.380 nan 0.000 0.572 643 R N -0.037 120.207 120.500 -0.427 0.000 2.670 643 R HA 0.592 4.933 4.340 0.002 0.000 0.289 643 R C -0.516 175.437 176.300 -0.579 0.000 0.965 643 R CA -0.384 55.525 56.100 -0.319 0.000 0.899 643 R CB 1.049 31.282 30.300 -0.111 0.000 1.173 643 R HN 0.107 nan 8.270 nan 0.000 0.456 644 Y N -0.780 119.571 120.300 0.085 0.000 2.545 644 Y HA 0.422 4.973 4.550 0.001 0.000 0.348 644 Y C 0.080 176.027 175.900 0.077 0.000 1.002 644 Y CA -1.179 56.990 58.100 0.115 0.000 1.039 644 Y CB 1.925 40.470 38.460 0.141 0.000 1.271 644 Y HN 0.093 nan 8.280 nan 0.000 0.467 645 V N 2.988 123.037 119.914 0.226 0.000 2.383 645 V HA 0.236 4.357 4.120 0.002 0.000 0.275 645 V C -0.871 175.293 176.094 0.117 0.000 1.036 645 V CA -0.556 61.775 62.300 0.050 0.000 0.889 645 V CB 0.716 32.440 31.823 -0.165 0.000 0.985 645 V HN 0.580 nan 8.190 nan 0.000 0.459 646 F N 6.050 125.970 119.950 -0.050 0.000 2.458 646 F HA 0.733 5.261 4.527 0.002 0.000 0.336 646 F C -0.063 175.680 175.800 -0.097 0.000 1.114 646 F CA -0.615 57.367 58.000 -0.031 0.000 0.987 646 F CB 1.546 40.533 39.000 -0.023 0.000 1.130 646 F HN 0.361 nan 8.300 nan 0.000 0.458 647 M N 5.383 124.749 119.600 -0.389 0.000 2.393 647 M HA 0.696 5.177 4.480 0.002 0.000 0.316 647 M C -1.033 175.183 176.300 -0.139 0.000 1.087 647 M CA -0.756 54.418 55.300 -0.210 0.000 0.937 647 M CB 2.189 34.673 32.600 -0.192 0.000 1.668 647 M HN 0.651 nan 8.290 nan 0.000 0.438 648 A N 1.734 124.556 122.820 0.003 0.000 2.371 648 A HA 0.843 5.164 4.320 0.002 0.000 0.311 648 A C -0.724 176.886 177.584 0.042 0.000 1.068 648 A CA -0.576 51.500 52.037 0.064 0.000 0.744 648 A CB 1.750 20.842 19.000 0.153 0.000 1.239 648 A HN 0.682 nan 8.150 nan 0.000 0.435 649 T N 0.360 114.942 114.554 0.046 0.000 2.945 649 T HA 0.322 4.673 4.350 0.002 0.000 0.286 649 T C 1.549 176.280 174.700 0.052 0.000 1.025 649 T CA -0.553 61.571 62.100 0.040 0.000 1.039 649 T CB 1.259 70.143 68.868 0.027 0.000 1.068 649 T HN 0.716 nan 8.240 nan 0.000 0.497 650 R N 1.581 122.110 120.500 0.048 0.000 2.120 650 R HA -0.071 4.270 4.340 0.002 0.000 0.234 650 R C 0.745 177.075 176.300 0.049 0.000 1.123 650 R CA 1.495 57.625 56.100 0.050 0.000 0.975 650 R CB -0.075 30.252 30.300 0.045 0.000 0.866 650 R HN 0.433 nan 8.270 nan 0.000 0.446 651 N N -0.514 118.212 118.700 0.042 0.000 2.383 651 N HA 0.052 4.793 4.740 0.002 0.000 0.192 651 N C 0.635 176.170 175.510 0.042 0.000 1.141 651 N CA 1.015 54.088 53.050 0.038 0.000 0.851 651 N CB 1.015 39.520 38.487 0.029 0.000 0.976 651 N HN 0.510 nan 8.380 nan 0.000 0.465 652 G N -0.651 108.182 108.800 0.053 0.000 2.163 652 G HA2 -0.236 3.725 3.960 0.002 0.000 0.213 652 G HA3 -0.236 3.725 3.960 0.002 0.000 0.213 652 G C 0.182 175.120 174.900 0.065 0.000 0.991 652 G CA 0.058 45.197 45.100 0.064 0.000 0.653 652 G HN 0.311 nan 8.290 nan 0.000 0.518 653 T N 0.777 115.360 114.554 0.048 0.000 2.909 653 T HA 0.627 4.978 4.350 0.002 0.000 0.289 653 T C 0.544 175.265 174.700 0.034 0.000 1.005 653 T CA 0.375 62.493 62.100 0.030 0.000 1.084 653 T CB 2.072 70.946 68.868 0.010 0.000 0.975 653 T HN 1.377 nan 8.240 nan 0.000 0.509 654 V N 0.277 120.195 119.914 0.007 0.000 3.074 654 V HA 0.889 5.010 4.120 0.002 0.000 0.314 654 V C -0.778 175.182 176.094 -0.223 0.000 1.117 654 V CA -1.085 61.165 62.300 -0.084 0.000 1.014 654 V CB 2.103 33.995 31.823 0.115 0.000 1.057 654 V HN 0.829 nan 8.190 nan 0.000 0.438 655 K N 1.096 121.216 120.400 -0.468 0.000 2.546 655 K HA 0.552 4.873 4.320 0.002 0.000 0.264 655 K C -1.645 174.609 176.600 -0.577 0.000 0.937 655 K CA -0.767 55.289 56.287 -0.384 0.000 0.833 655 K CB 2.567 34.958 32.500 -0.182 0.000 1.378 655 K HN 0.933 nan 8.250 nan 0.000 0.432 656 K N 2.185 122.416 120.400 -0.281 0.000 2.394 656 K HA 0.345 4.666 4.320 0.002 0.000 0.260 656 K C -1.506 175.151 176.600 0.094 0.000 0.967 656 K CA -0.378 55.853 56.287 -0.093 0.000 0.855 656 K CB 1.718 34.232 32.500 0.023 0.000 1.101 656 K HN 0.544 nan 8.250 nan 0.000 0.433 657 T N 5.963 120.643 114.554 0.210 0.000 2.797 657 T HA 0.342 4.693 4.350 0.002 0.000 0.279 657 T C -2.660 172.292 174.700 0.421 0.000 0.991 657 T CA -1.704 60.577 62.100 0.302 0.000 0.979 657 T CB 1.590 70.659 68.868 0.335 0.000 0.943 657 T HN 0.419 nan 8.240 nan 0.000 0.444 658 P HA 0.064 nan 4.420 nan 0.000 0.264 658 P C 1.019 178.461 177.300 0.238 0.000 1.183 658 P CA -0.119 63.066 63.100 0.141 0.000 0.763 658 P CB 0.561 32.306 31.700 0.076 0.000 0.807 659 L N 2.937 124.247 121.223 0.145 0.000 2.131 659 L HA -0.207 4.134 4.340 0.002 0.000 0.210 659 L C 2.117 179.226 176.870 0.399 0.000 1.092 659 L CA 2.290 57.324 54.840 0.323 0.000 0.759 659 L CB -0.630 41.514 42.059 0.142 0.000 0.903 659 L HN 0.463 nan 8.230 nan 0.000 0.435 660 S N -1.237 114.572 115.700 0.181 0.000 2.440 660 S HA -0.224 4.247 4.470 0.002 0.000 0.240 660 S C 1.599 176.196 174.600 -0.004 0.000 1.014 660 S CA 1.088 59.338 58.200 0.084 0.000 0.980 660 S CB -0.400 62.815 63.200 0.026 0.000 0.775 660 S HN 0.465 nan 8.310 nan 0.000 0.499 661 E N 0.175 120.392 120.200 0.028 0.000 2.472 661 E HA 0.036 4.387 4.350 0.002 0.000 0.200 661 E C 0.161 176.566 176.600 -0.324 0.000 1.046 661 E CA 0.522 56.825 56.400 -0.162 0.000 0.871 661 E CB -0.155 29.397 29.700 -0.247 0.000 0.806 661 E HN 0.765 nan 8.360 nan 0.000 0.533 662 F N -0.636 119.296 119.950 -0.030 0.000 2.639 662 F HA 0.260 4.787 4.527 0.001 0.000 0.300 662 F C 1.772 177.331 175.800 -0.402 0.000 1.109 662 F CA -0.134 57.883 58.000 0.028 0.000 1.335 662 F CB 0.251 39.358 39.000 0.177 0.000 1.014 662 F HN -0.077 nan 8.300 nan 0.000 0.537 663 A N -0.453 121.917 122.820 -0.750 0.000 2.066 663 A HA 0.041 4.362 4.320 0.002 0.000 0.218 663 A C 0.280 177.057 177.584 -1.344 0.000 1.157 663 A CA 0.885 51.968 52.037 -1.589 0.000 0.670 663 A CB -0.504 17.649 19.000 -1.412 0.000 0.804 663 A HN 0.167 nan 8.150 nan 0.000 0.453 664 F N 0.884 120.574 119.950 -0.433 0.000 2.366 664 F HA 0.396 4.923 4.527 0.001 0.000 0.366 664 F C 0.568 175.906 175.800 -0.769 0.000 1.096 664 F CA -1.302 56.417 58.000 -0.468 0.000 1.060 664 F CB 0.821 39.642 39.000 -0.298 0.000 1.282 664 F HN 0.193 nan 8.300 nan 0.000 0.450 665 R N 1.792 121.723 120.500 -0.948 0.000 2.594 665 R HA 0.642 4.983 4.340 0.002 0.000 0.272 665 R C -1.519 174.269 176.300 -0.853 0.000 1.074 665 R CA -0.434 54.631 56.100 -1.725 0.000 1.105 665 R CB 0.705 30.231 30.300 -1.290 0.000 1.008 665 R HN 0.489 nan 8.270 nan 0.000 0.472 666 L N 2.299 123.083 121.223 -0.732 0.000 2.410 666 L HA 0.378 4.719 4.340 0.002 0.000 0.270 666 L C 0.667 177.560 176.870 0.037 0.000 0.983 666 L CA -0.193 54.520 54.840 -0.212 0.000 0.822 666 L CB 1.991 43.974 42.059 -0.128 0.000 1.285 666 L HN 0.968 nan 8.230 nan 0.000 0.409 667 A N 4.239 127.106 122.820 0.078 0.000 2.024 667 A HA -0.161 4.160 4.320 0.002 0.000 0.220 667 A C 1.790 179.555 177.584 0.301 0.000 1.164 667 A CA 1.884 54.040 52.037 0.197 0.000 0.643 667 A CB -0.477 18.599 19.000 0.127 0.000 0.806 667 A HN 0.800 nan 8.150 nan 0.000 0.451 668 R N -0.969 119.660 120.500 0.215 0.000 2.317 668 R HA 0.385 4.726 4.340 0.002 0.000 0.208 668 R C 0.829 177.230 176.300 0.169 0.000 0.914 668 R CA 0.616 56.864 56.100 0.246 0.000 1.060 668 R CB -0.665 29.711 30.300 0.126 0.000 1.015 668 R HN 0.889 nan 8.270 nan 0.000 0.498 669 G N 0.808 109.614 108.800 0.010 0.000 2.757 669 G HA2 -0.201 3.760 3.960 0.002 0.000 0.638 669 G HA3 -0.201 3.760 3.960 0.002 0.000 0.638 669 G C -1.343 173.453 174.900 -0.173 0.000 1.344 669 G CA -0.427 44.359 45.100 -0.524 0.000 0.855 669 G HN 0.258 nan 8.290 nan 0.000 0.537 670 K N -1.103 119.171 120.400 -0.209 0.000 2.509 670 K HA 0.609 4.930 4.320 0.002 0.000 0.266 670 K C -0.074 176.457 176.600 -0.115 0.000 0.987 670 K CA -0.979 55.269 56.287 -0.066 0.000 0.868 670 K CB 2.779 35.334 32.500 0.092 0.000 1.421 670 K HN 0.739 nan 8.250 nan 0.000 0.444 671 I N 1.219 121.755 120.570 -0.056 0.000 2.648 671 I HA 0.010 4.181 4.170 0.002 0.000 0.284 671 I C 0.528 176.642 176.117 -0.005 0.000 1.153 671 I CA 0.657 61.941 61.300 -0.027 0.000 1.426 671 I CB 1.063 39.054 38.000 -0.016 0.000 1.381 671 I HN 0.843 nan 8.210 nan 0.000 0.571 672 A N 7.898 130.763 122.820 0.075 0.000 2.055 672 A HA 0.410 4.731 4.320 0.002 0.000 0.205 672 A C 0.555 178.245 177.584 0.176 0.000 1.235 672 A CA 0.184 52.358 52.037 0.229 0.000 0.822 672 A CB 0.249 19.538 19.000 0.482 0.000 0.903 672 A HN 0.681 nan 8.150 nan 0.000 0.473 673 I N -0.186 120.450 120.570 0.110 0.000 2.787 673 I HA 0.221 4.392 4.170 0.002 0.000 0.294 673 I C -1.762 174.380 176.117 0.043 0.000 1.365 673 I CA -0.783 60.557 61.300 0.066 0.000 1.029 673 I CB 1.891 39.928 38.000 0.062 0.000 1.313 673 I HN 0.223 nan 8.210 nan 0.000 0.431 674 N N 7.916 126.630 118.700 0.024 0.000 2.422 674 N HA 0.364 5.104 4.740 0.002 0.000 0.264 674 N C -1.563 173.958 175.510 0.019 0.000 1.063 674 N CA -0.312 52.750 53.050 0.019 0.000 0.959 674 N CB 0.895 39.388 38.487 0.010 0.000 1.087 674 N HN 0.530 nan 8.380 nan 0.000 0.483 675 L N 2.517 123.755 121.223 0.024 0.000 2.309 675 L HA 0.296 4.636 4.340 0.002 0.000 0.282 675 L C 0.400 177.281 176.870 0.019 0.000 1.036 675 L CA -0.967 53.887 54.840 0.024 0.000 0.806 675 L CB 1.260 43.339 42.059 0.032 0.000 1.220 675 L HN 0.449 nan 8.230 nan 0.000 0.429 676 D N 1.697 122.108 120.400 0.017 0.000 2.368 676 D HA -0.004 4.637 4.640 0.002 0.000 0.240 676 D C 0.211 176.521 176.300 0.018 0.000 1.169 676 D CA -0.105 53.904 54.000 0.015 0.000 0.906 676 D CB 0.794 41.601 40.800 0.013 0.000 1.187 676 D HN 0.355 nan 8.370 nan 0.000 0.435 677 E N 0.156 120.366 120.200 0.016 0.000 2.415 677 E HA 0.134 4.485 4.350 0.002 0.000 0.263 677 E C 0.951 177.562 176.600 0.019 0.000 0.995 677 E CA 0.505 56.916 56.400 0.018 0.000 0.915 677 E CB 0.610 30.319 29.700 0.015 0.000 0.951 677 E HN 0.659 nan 8.360 nan 0.000 0.449 678 G N 4.361 113.174 108.800 0.022 0.000 2.212 678 G HA2 -0.291 3.670 3.960 0.002 0.000 0.266 678 G HA3 -0.291 3.670 3.960 0.002 0.000 0.266 678 G C 0.354 175.269 174.900 0.026 0.000 0.978 678 G CA 0.553 45.667 45.100 0.023 0.000 0.632 678 G HN 0.625 nan 8.290 nan 0.000 0.537 679 D N 0.826 121.241 120.400 0.026 0.000 2.329 679 D HA 0.719 5.360 4.640 0.002 0.000 0.246 679 D C 0.397 176.718 176.300 0.034 0.000 1.111 679 D CA 0.823 54.840 54.000 0.029 0.000 0.941 679 D CB 1.200 42.016 40.800 0.027 0.000 1.169 679 D HN 0.921 nan 8.370 nan 0.000 0.441 680 A N 1.741 124.584 122.820 0.038 0.000 2.498 680 A HA 0.523 4.844 4.320 0.002 0.000 0.298 680 A C -1.366 176.246 177.584 0.046 0.000 1.075 680 A CA -0.724 51.339 52.037 0.044 0.000 0.714 680 A CB 1.265 20.291 19.000 0.044 0.000 1.299 680 A HN 0.483 nan 8.150 nan 0.000 0.407 681 L N 2.809 124.065 121.223 0.054 0.000 2.361 681 L HA 0.436 4.777 4.340 0.002 0.000 0.278 681 L C 0.379 177.279 176.870 0.050 0.000 1.113 681 L CA 0.614 55.486 54.840 0.052 0.000 0.849 681 L CB 0.884 42.988 42.059 0.074 0.000 1.155 681 L HN 0.474 nan 8.230 nan 0.000 0.452 682 V N 4.178 124.117 119.914 0.041 0.000 2.806 682 V HA 0.441 4.562 4.120 0.002 0.000 0.239 682 V C 0.959 177.073 176.094 0.033 0.000 1.113 682 V CA 0.702 63.028 62.300 0.043 0.000 1.137 682 V CB 0.045 31.899 31.823 0.052 0.000 0.865 682 V HN 0.853 nan 8.190 nan 0.000 0.482 683 G N -0.023 108.790 108.800 0.022 0.000 2.542 683 G HA2 0.617 4.578 3.960 0.002 0.000 0.311 683 G HA3 0.617 4.578 3.960 0.002 0.000 0.311 683 G C -1.682 173.188 174.900 -0.049 0.000 1.298 683 G CA -0.266 44.839 45.100 0.008 0.000 0.973 683 G HN 0.022 nan 8.290 nan 0.000 0.487 684 V N 0.229 120.077 119.914 -0.109 0.000 2.841 684 V HA 0.905 5.026 4.120 0.002 0.000 0.310 684 V C 0.031 176.029 176.094 -0.160 0.000 1.090 684 V CA -0.671 61.479 62.300 -0.251 0.000 0.930 684 V CB 1.430 32.853 31.823 -0.667 0.000 1.014 684 V HN 1.367 nan 8.190 nan 0.000 0.425 685 A N 3.692 126.448 122.820 -0.106 0.000 2.572 685 A HA 0.886 5.207 4.320 0.002 0.000 0.295 685 A C -1.734 175.836 177.584 -0.025 0.000 1.072 685 A CA -0.584 51.425 52.037 -0.047 0.000 0.691 685 A CB 1.574 20.566 19.000 -0.014 0.000 1.291 685 A HN 0.590 nan 8.150 nan 0.000 0.404 686 L N 1.825 123.037 121.223 -0.018 0.000 2.350 686 L HA 0.720 5.061 4.340 0.002 0.000 0.275 686 L C 0.954 177.852 176.870 0.047 0.000 1.099 686 L CA 0.418 55.265 54.840 0.011 0.000 0.808 686 L CB 0.894 42.946 42.059 -0.011 0.000 1.149 686 L HN 1.003 nan 8.230 nan 0.000 0.442 687 T N -2.321 112.301 114.554 0.113 0.000 2.896 687 T HA 0.489 4.840 4.350 0.002 0.000 0.297 687 T C 0.076 174.895 174.700 0.197 0.000 1.108 687 T CA -0.659 61.514 62.100 0.123 0.000 1.004 687 T CB 1.948 70.885 68.868 0.114 0.000 1.159 687 T HN 0.530 nan 8.240 nan 0.000 0.499 688 D N -0.944 119.547 120.400 0.152 0.000 2.369 688 D HA 0.327 4.968 4.640 0.002 0.000 0.211 688 D C 1.625 178.075 176.300 0.251 0.000 1.077 688 D CA 0.389 54.496 54.000 0.178 0.000 0.842 688 D CB -0.230 40.622 40.800 0.086 0.000 0.947 688 D HN 1.250 nan 8.370 nan 0.000 0.509 689 G N 0.669 109.593 108.800 0.206 0.000 2.258 689 G HA2 -0.269 3.692 3.960 0.002 0.000 0.233 689 G HA3 -0.269 3.692 3.960 0.002 0.000 0.233 689 G C 0.652 175.557 174.900 0.007 0.000 1.006 689 G CA 0.192 45.332 45.100 0.067 0.000 0.620 689 G HN 0.321 nan 8.290 nan 0.000 0.511 690 D N 0.874 121.286 120.400 0.021 0.000 2.340 690 D HA 0.175 4.816 4.640 0.002 0.000 0.217 690 D C 1.311 177.588 176.300 -0.037 0.000 1.081 690 D CA 0.097 54.094 54.000 -0.004 0.000 0.842 690 D CB 0.198 41.002 40.800 0.007 0.000 0.934 690 D HN 0.356 nan 8.370 nan 0.000 0.511 691 R N 1.012 121.472 120.500 -0.067 0.000 2.500 691 R HA 0.288 4.629 4.340 0.002 0.000 0.275 691 R C -0.116 176.088 176.300 -0.160 0.000 1.051 691 R CA -0.486 55.546 56.100 -0.114 0.000 1.088 691 R CB 0.600 30.814 30.300 -0.143 0.000 1.063 691 R HN -0.081 nan 8.270 nan 0.000 0.511 692 D N 0.692 120.988 120.400 -0.173 0.000 2.264 692 D HA 0.208 4.849 4.640 0.002 0.000 0.249 692 D C -0.375 175.700 176.300 -0.376 0.000 1.070 692 D CA -0.266 53.596 54.000 -0.231 0.000 0.912 692 D CB 1.495 42.194 40.800 -0.167 0.000 1.193 692 D HN 0.226 nan 8.370 nan 0.000 0.427 693 V N 0.923 120.474 119.914 -0.606 0.000 2.581 693 V HA 0.700 4.821 4.120 0.002 0.000 0.303 693 V C -1.267 174.389 176.094 -0.729 0.000 1.041 693 V CA -0.631 61.205 62.300 -0.772 0.000 0.907 693 V CB 1.308 32.433 31.823 -1.163 0.000 0.994 693 V HN 0.302 nan 8.190 nan 0.000 0.442 694 L N 6.049 127.010 121.223 -0.436 0.000 2.365 694 L HA 0.670 5.011 4.340 0.002 0.000 0.273 694 L C -0.427 176.342 176.870 -0.170 0.000 1.000 694 L CA -0.201 54.452 54.840 -0.312 0.000 0.819 694 L CB 1.891 43.854 42.059 -0.160 0.000 1.284 694 L HN 0.636 nan 8.230 nan 0.000 0.418 695 L N 2.751 123.858 121.223 -0.193 0.000 2.346 695 L HA 0.613 4.954 4.340 0.002 0.000 0.274 695 L C -1.226 175.553 176.870 -0.151 0.000 1.007 695 L CA -0.415 54.411 54.840 -0.022 0.000 0.818 695 L CB 1.691 43.788 42.059 0.063 0.000 1.284 695 L HN 0.347 nan 8.230 nan 0.000 0.424 696 F N 1.234 121.192 119.950 0.013 0.000 2.518 696 F HA 0.683 5.211 4.527 0.001 0.000 0.323 696 F C 0.390 176.213 175.800 0.037 0.000 1.129 696 F CA -0.467 57.547 58.000 0.025 0.000 0.920 696 F CB 2.010 41.013 39.000 0.006 0.000 1.160 696 F HN 0.466 nan 8.300 nan 0.000 0.440 697 A N 1.155 124.083 122.820 0.180 0.000 2.269 697 A HA 0.537 4.858 4.320 0.002 0.000 0.319 697 A C 0.972 178.639 177.584 0.137 0.000 1.110 697 A CA 0.026 52.141 52.037 0.130 0.000 0.847 697 A CB 0.552 19.601 19.000 0.082 0.000 1.161 697 A HN 0.850 nan 8.150 nan 0.000 0.497 698 S N 0.237 115.998 115.700 0.101 0.000 2.442 698 S HA -0.134 4.337 4.470 0.002 0.000 0.236 698 S C 0.866 175.516 174.600 0.082 0.000 1.007 698 S CA 1.682 59.934 58.200 0.087 0.000 0.965 698 S CB -0.353 62.888 63.200 0.068 0.000 0.773 698 S HN 0.665 nan 8.310 nan 0.000 0.504 699 N N 1.066 119.813 118.700 0.077 0.000 2.314 699 N HA 0.305 5.046 4.740 0.002 0.000 0.200 699 N C 1.144 176.704 175.510 0.083 0.000 1.135 699 N CA 0.628 53.719 53.050 0.067 0.000 0.835 699 N CB 0.331 38.847 38.487 0.050 0.000 0.989 699 N HN 0.617 nan 8.380 nan 0.000 0.478 700 G N -0.390 108.482 108.800 0.120 0.000 2.195 700 G HA2 -0.263 3.698 3.960 0.002 0.000 0.246 700 G HA3 -0.263 3.698 3.960 0.002 0.000 0.246 700 G C 0.033 175.021 174.900 0.147 0.000 0.984 700 G CA -0.140 45.058 45.100 0.163 0.000 0.633 700 G HN 0.154 nan 8.290 nan 0.000 0.525 701 K N 0.989 121.438 120.400 0.082 0.000 2.326 701 K HA 0.562 4.883 4.320 0.002 0.000 0.275 701 K C 0.050 176.605 176.600 -0.076 0.000 1.018 701 K CA 0.481 56.779 56.287 0.019 0.000 0.962 701 K CB 1.391 33.901 32.500 0.017 0.000 0.953 701 K HN 0.303 nan 8.250 nan 0.000 0.475 702 T N 0.508 114.965 114.554 -0.162 0.000 2.952 702 T HA 0.478 4.829 4.350 0.002 0.000 0.305 702 T C -0.910 173.664 174.700 -0.210 0.000 1.064 702 T CA -0.779 61.080 62.100 -0.403 0.000 1.008 702 T CB 0.897 69.232 68.868 -0.888 0.000 1.078 702 T HN 0.315 nan 8.240 nan 0.000 0.459 703 V N 2.651 122.461 119.914 -0.173 0.000 2.994 703 V HA 0.878 4.999 4.120 0.002 0.000 0.318 703 V C -0.425 175.610 176.094 -0.098 0.000 1.085 703 V CA -1.150 61.133 62.300 -0.028 0.000 0.998 703 V CB 1.852 33.761 31.823 0.144 0.000 1.063 703 V HN 1.054 nan 8.190 nan 0.000 0.447 704 R N 1.926 122.421 120.500 -0.010 0.000 2.508 704 R HA 0.661 5.002 4.340 0.002 0.000 0.283 704 R C -1.904 174.406 176.300 0.016 0.000 1.120 704 R CA -0.447 55.578 56.100 -0.124 0.000 0.958 704 R CB 1.829 32.086 30.300 -0.072 0.000 1.215 704 R HN 0.968 nan 8.270 nan 0.000 0.427 705 F N 0.315 120.226 119.950 -0.064 0.000 2.686 705 F HA 0.712 5.240 4.527 0.002 0.000 0.311 705 F C -0.184 175.569 175.800 -0.078 0.000 1.128 705 F CA -1.270 56.698 58.000 -0.053 0.000 0.946 705 F CB 0.967 39.948 39.000 -0.032 0.000 1.336 705 F HN 0.459 nan 8.300 nan 0.000 0.457 706 G N 0.456 109.382 108.800 0.211 0.000 2.432 706 G HA2 0.281 4.242 3.960 0.002 0.000 0.257 706 G HA3 0.281 4.242 3.960 0.002 0.000 0.257 706 G C 0.428 175.421 174.900 0.154 0.000 1.238 706 G CA -0.016 45.135 45.100 0.085 0.000 0.838 706 G HN 1.071 nan 8.290 nan 0.000 0.547 707 E N 1.066 121.266 120.200 0.001 0.000 2.204 707 E HA -0.198 4.153 4.350 0.002 0.000 0.194 707 E C 2.201 178.834 176.600 0.055 0.000 0.989 707 E CA 1.506 57.913 56.400 0.012 0.000 0.824 707 E CB -0.163 29.448 29.700 -0.147 0.000 0.756 707 E HN 0.522 nan 8.360 nan 0.000 0.477 708 S N -0.355 115.351 115.700 0.010 0.000 2.493 708 S HA -0.127 4.344 4.470 0.002 0.000 0.243 708 S C 1.909 176.523 174.600 0.023 0.000 0.991 708 S CA 1.454 59.651 58.200 -0.005 0.000 0.957 708 S CB -0.550 62.648 63.200 -0.002 0.000 0.756 708 S HN 0.212 nan 8.310 nan 0.000 0.521 709 T N 1.198 115.791 114.554 0.065 0.000 3.035 709 T HA 0.174 4.525 4.350 0.002 0.000 0.268 709 T C 0.247 174.954 174.700 0.012 0.000 1.109 709 T CA 0.571 62.690 62.100 0.032 0.000 1.119 709 T CB -0.173 68.724 68.868 0.048 0.000 0.900 709 T HN 0.282 nan 8.240 nan 0.000 0.503 710 V N 4.235 124.195 119.914 0.076 0.000 2.313 710 V HA 0.352 4.473 4.120 0.002 0.000 0.278 710 V C 0.284 176.394 176.094 0.028 0.000 1.017 710 V CA -1.173 61.168 62.300 0.069 0.000 0.823 710 V CB 0.889 32.841 31.823 0.216 0.000 1.010 710 V HN 0.404 nan 8.190 nan 0.000 0.443 711 R N 2.960 123.463 120.500 0.004 0.000 2.679 711 R HA 0.322 4.663 4.340 0.002 0.000 0.268 711 R C 0.195 176.503 176.300 0.013 0.000 1.044 711 R CA -0.251 55.851 56.100 0.004 0.000 1.105 711 R CB 0.329 30.633 30.300 0.006 0.000 0.989 711 R HN 0.474 nan 8.270 nan 0.000 0.447 712 S N 2.213 117.935 115.700 0.037 0.000 2.549 712 S HA 0.147 4.618 4.470 0.002 0.000 0.286 712 S C 0.011 174.650 174.600 0.066 0.000 1.314 712 S CA 0.102 58.357 58.200 0.091 0.000 1.062 712 S CB 0.272 63.578 63.200 0.178 0.000 0.865 712 S HN 0.463 nan 8.310 nan 0.000 0.498 713 M N 1.761 121.399 119.600 0.063 0.000 2.631 713 M HA 0.481 4.961 4.480 0.002 0.000 0.288 713 M C 0.546 176.870 176.300 0.041 0.000 1.260 713 M CA -0.896 54.426 55.300 0.037 0.000 0.842 713 M CB 1.821 34.427 32.600 0.010 0.000 1.743 713 M HN 0.687 nan 8.290 nan 0.000 0.461 714 G N 0.132 108.941 108.800 0.015 0.000 2.599 714 G HA2 0.304 4.265 3.960 0.002 0.000 0.264 714 G HA3 0.304 4.265 3.960 0.002 0.000 0.264 714 G C 0.347 175.230 174.900 -0.027 0.000 1.200 714 G CA -0.417 44.676 45.100 -0.011 0.000 0.896 714 G HN 0.823 nan 8.290 nan 0.000 0.536 715 R N -1.156 119.291 120.500 -0.088 0.000 2.159 715 R HA -0.080 4.261 4.340 0.002 0.000 0.237 715 R C 2.536 178.816 176.300 -0.034 0.000 1.131 715 R CA 1.566 57.610 56.100 -0.093 0.000 0.982 715 R CB -0.211 29.950 30.300 -0.232 0.000 0.868 715 R HN 0.533 nan 8.270 nan 0.000 0.453 716 T N -0.085 114.449 114.554 -0.035 0.000 3.067 716 T HA 0.200 4.551 4.350 0.002 0.000 0.261 716 T C 0.683 175.379 174.700 -0.007 0.000 1.110 716 T CA 0.341 62.430 62.100 -0.018 0.000 1.113 716 T CB -0.049 68.806 68.868 -0.021 0.000 0.917 716 T HN 0.308 nan 8.240 nan 0.000 0.499 717 A N 0.459 123.275 122.820 -0.007 0.000 2.448 717 A HA 0.349 4.670 4.320 0.002 0.000 0.239 717 A C 1.531 179.113 177.584 -0.003 0.000 1.080 717 A CA 0.259 52.293 52.037 -0.005 0.000 0.779 717 A CB 0.080 19.076 19.000 -0.006 0.000 1.026 717 A HN 0.407 nan 8.150 nan 0.000 0.499 718 T N 0.630 115.181 114.554 -0.006 0.000 3.054 718 T HA 0.414 4.765 4.350 0.002 0.000 0.259 718 T C 1.186 175.875 174.700 -0.019 0.000 1.092 718 T CA 1.220 63.315 62.100 -0.007 0.000 1.121 718 T CB -0.677 68.188 68.868 -0.005 0.000 0.912 718 T HN 2.168 nan 8.240 nan 0.000 0.489 719 G N 1.219 110.003 108.800 -0.027 0.000 2.741 719 G HA2 -0.054 3.907 3.960 0.002 0.000 0.222 719 G HA3 -0.054 3.907 3.960 0.002 0.000 0.222 719 G C -0.347 174.530 174.900 -0.038 0.000 1.364 719 G CA -0.473 44.599 45.100 -0.046 0.000 0.866 719 G HN 1.099 nan 8.290 nan 0.000 0.555 720 V N -3.688 116.199 119.914 -0.045 0.000 3.156 720 V HA 0.907 5.028 4.120 0.002 0.000 0.310 720 V C 0.665 176.735 176.094 -0.039 0.000 1.234 720 V CA -1.065 61.209 62.300 -0.043 0.000 1.065 720 V CB 1.483 33.274 31.823 -0.055 0.000 1.088 720 V HN 1.119 nan 8.190 nan 0.000 0.451 721 R N 0.097 120.566 120.500 -0.051 0.000 2.623 721 R HA 0.483 4.824 4.340 0.002 0.000 0.271 721 R C 0.970 177.230 176.300 -0.067 0.000 1.043 721 R CA 0.762 56.833 56.100 -0.049 0.000 1.083 721 R CB 0.549 30.811 30.300 -0.064 0.000 0.974 721 R HN 1.044 nan 8.270 nan 0.000 0.436 722 G N 2.563 111.363 108.800 -0.001 0.000 2.639 722 G HA2 0.160 4.121 3.960 0.002 0.000 0.201 722 G HA3 0.160 4.121 3.960 0.002 0.000 0.201 722 G C -0.276 174.689 174.900 0.108 0.000 1.260 722 G CA -0.052 45.099 45.100 0.085 0.000 0.749 722 G HN 0.492 nan 8.290 nan 0.000 0.611 723 I N 0.771 121.399 120.570 0.096 0.000 2.533 723 I HA 0.568 4.739 4.170 0.002 0.000 0.290 723 I C -0.468 175.673 176.117 0.040 0.000 1.056 723 I CA -1.248 60.097 61.300 0.074 0.000 1.057 723 I CB 2.277 40.326 38.000 0.082 0.000 1.240 723 I HN 0.099 nan 8.210 nan 0.000 0.423 724 R N 7.891 128.405 120.500 0.024 0.000 2.248 724 R HA 0.436 4.777 4.340 0.002 0.000 0.328 724 R C -1.511 174.802 176.300 0.022 0.000 1.067 724 R CA -0.393 55.717 56.100 0.017 0.000 0.924 724 R CB 0.430 30.735 30.300 0.008 0.000 1.013 724 R HN 0.684 nan 8.270 nan 0.000 0.454 725 L N 4.261 125.499 121.223 0.025 0.000 2.326 725 L HA 0.354 4.695 4.340 0.002 0.000 0.278 725 L C 0.688 177.573 176.870 0.024 0.000 1.092 725 L CA -0.599 54.258 54.840 0.029 0.000 0.810 725 L CB 1.437 43.517 42.059 0.034 0.000 1.153 725 L HN 0.761 nan 8.230 nan 0.000 0.439 726 A N 4.060 126.895 122.820 0.024 0.000 2.466 726 A HA 0.108 4.429 4.320 0.002 0.000 0.238 726 A C 0.299 177.896 177.584 0.023 0.000 1.074 726 A CA -0.240 51.810 52.037 0.022 0.000 0.774 726 A CB 0.190 19.203 19.000 0.022 0.000 1.015 726 A HN 0.675 nan 8.150 nan 0.000 0.498 727 K N 0.406 120.818 120.400 0.019 0.000 2.489 727 K HA 0.165 4.485 4.320 0.002 0.000 0.278 727 K C 1.373 177.986 176.600 0.022 0.000 1.000 727 K CA 1.472 57.770 56.287 0.019 0.000 1.012 727 K CB 0.014 32.524 32.500 0.016 0.000 0.903 727 K HN 1.613 nan 8.250 nan 0.000 0.485 728 G N 2.868 111.681 108.800 0.023 0.000 2.220 728 G HA2 -0.232 3.729 3.960 0.002 0.000 0.269 728 G HA3 -0.232 3.729 3.960 0.002 0.000 0.269 728 G C 0.075 174.993 174.900 0.030 0.000 0.977 728 G CA 0.447 45.562 45.100 0.025 0.000 0.634 728 G HN 0.637 nan 8.290 nan 0.000 0.539 729 E N 0.780 121.000 120.200 0.033 0.000 2.280 729 E HA 0.674 5.025 4.350 0.002 0.000 0.261 729 E C 0.401 177.026 176.600 0.043 0.000 1.088 729 E CA -0.156 56.268 56.400 0.040 0.000 0.915 729 E CB 0.943 30.669 29.700 0.042 0.000 1.141 729 E HN 0.673 nan 8.360 nan 0.000 0.433 730 E N -0.485 119.745 120.200 0.051 0.000 2.433 730 E HA 0.349 4.700 4.350 0.002 0.000 0.278 730 E C -1.072 175.570 176.600 0.069 0.000 0.976 730 E CA -0.839 55.594 56.400 0.055 0.000 0.793 730 E CB 1.973 31.704 29.700 0.052 0.000 1.311 730 E HN 0.047 nan 8.360 nan 0.000 0.460 731 V N 1.925 121.882 119.914 0.073 0.000 2.572 731 V HA -0.003 4.118 4.120 0.002 0.000 0.291 731 V C 0.519 176.668 176.094 0.091 0.000 1.039 731 V CA 0.346 62.702 62.300 0.092 0.000 1.055 731 V CB 1.216 33.096 31.823 0.094 0.000 0.969 731 V HN 0.623 nan 8.190 nan 0.000 0.482 732 V N 3.377 123.358 119.914 0.111 0.000 3.307 732 V HA 0.207 4.328 4.120 0.002 0.000 0.244 732 V C 0.575 176.718 176.094 0.082 0.000 1.196 732 V CA 0.790 63.144 62.300 0.090 0.000 1.132 732 V CB 1.143 33.018 31.823 0.087 0.000 0.875 732 V HN 0.865 nan 8.190 nan 0.000 0.468 733 S N -0.117 115.656 115.700 0.122 0.000 2.541 733 S HA 0.588 5.059 4.470 0.002 0.000 0.271 733 S C -1.163 173.522 174.600 0.142 0.000 1.133 733 S CA -0.324 57.927 58.200 0.085 0.000 0.876 733 S CB 2.577 65.764 63.200 -0.020 0.000 1.105 733 S HN 0.158 nan 8.310 nan 0.000 0.470 734 L N 3.337 124.610 121.223 0.084 0.000 2.307 734 L HA 0.651 4.992 4.340 0.002 0.000 0.284 734 L C -1.513 175.368 176.870 0.019 0.000 1.023 734 L CA -0.728 54.154 54.840 0.071 0.000 0.810 734 L CB 0.670 42.769 42.059 0.066 0.000 1.231 734 L HN 0.667 nan 8.230 nan 0.000 0.423 735 I N 4.975 125.544 120.570 -0.003 0.000 2.498 735 I HA 0.345 4.516 4.170 0.002 0.000 0.290 735 I C -0.648 175.385 176.117 -0.140 0.000 1.032 735 I CA -0.722 60.543 61.300 -0.059 0.000 1.073 735 I CB 2.322 40.301 38.000 -0.034 0.000 1.251 735 I HN 0.240 nan 8.210 nan 0.000 0.426 736 V N 5.549 125.379 119.914 -0.141 0.000 2.483 736 V HA 0.616 4.737 4.120 0.002 0.000 0.295 736 V C 0.060 176.071 176.094 -0.139 0.000 1.035 736 V CA 0.006 62.193 62.300 -0.188 0.000 0.896 736 V CB 1.947 33.670 31.823 -0.166 0.000 0.986 736 V HN 0.964 nan 8.190 nan 0.000 0.447 737 S N 3.510 119.121 115.700 -0.149 0.000 2.776 737 S HA 0.615 5.086 4.470 0.002 0.000 0.292 737 S C -0.685 173.857 174.600 -0.096 0.000 1.187 737 S CA -0.985 57.151 58.200 -0.108 0.000 0.834 737 S CB 1.620 64.757 63.200 -0.105 0.000 1.199 737 S HN 0.753 nan 8.310 nan 0.000 0.514 738 E N 0.576 120.733 120.200 -0.071 0.000 2.392 738 E HA 0.280 4.631 4.350 0.002 0.000 0.256 738 E C -0.360 176.205 176.600 -0.058 0.000 1.145 738 E CA -0.810 55.556 56.400 -0.057 0.000 0.929 738 E CB 0.473 30.148 29.700 -0.042 0.000 0.998 738 E HN 0.436 nan 8.360 nan 0.000 0.442 739 R N 0.229 120.702 120.500 -0.045 0.000 2.640 739 R HA 0.095 4.436 4.340 0.002 0.000 0.270 739 R C 0.228 176.511 176.300 -0.030 0.000 1.024 739 R CA 0.317 56.395 56.100 -0.037 0.000 1.085 739 R CB 0.639 30.925 30.300 -0.023 0.000 0.963 739 R HN 0.687 nan 8.270 nan 0.000 0.426 777 Y N 1.177 121.478 120.300 0.000 0.000 2.509 777 Y HA 0.727 5.278 4.550 0.001 0.000 0.341 777 Y C 0.377 176.265 175.900 -0.020 0.000 1.038 777 Y CA -0.828 57.281 58.100 0.014 0.000 1.089 777 Y CB 2.035 40.503 38.460 0.014 0.000 1.241 777 Y HN 0.578 nan 8.280 nan 0.000 0.468 778 I N 3.649 124.303 120.570 0.140 0.000 2.339 778 I HA 0.206 4.377 4.170 0.002 0.000 0.290 778 I C -1.035 175.093 176.117 0.019 0.000 0.994 778 I CA -0.783 60.508 61.300 -0.014 0.000 1.191 778 I CB 1.353 39.240 38.000 -0.188 0.000 1.343 778 I HN 0.327 nan 8.210 nan 0.000 0.458 779 L N 8.059 129.255 121.223 -0.045 0.000 2.290 779 L HA 0.438 4.779 4.340 0.002 0.000 0.284 779 L C 0.198 177.001 176.870 -0.112 0.000 1.078 779 L CA 0.433 55.245 54.840 -0.046 0.000 0.815 779 L CB 1.085 43.114 42.059 -0.050 0.000 1.162 779 L HN 0.666 nan 8.230 nan 0.000 0.435 780 T N 2.754 117.272 114.554 -0.059 0.000 2.885 780 T HA 0.948 5.299 4.350 0.002 0.000 0.285 780 T C -0.422 174.267 174.700 -0.018 0.000 1.019 780 T CA -0.412 61.643 62.100 -0.075 0.000 1.010 780 T CB 1.776 70.640 68.868 -0.007 0.000 1.022 780 T HN 0.915 nan 8.240 nan 0.000 0.466 781 A N 1.368 124.178 122.820 -0.017 0.000 2.572 781 A HA 0.852 5.172 4.320 0.002 0.000 0.295 781 A C -0.345 177.259 177.584 0.033 0.000 1.072 781 A CA -0.842 51.202 52.037 0.012 0.000 0.691 781 A CB 1.999 20.991 19.000 -0.013 0.000 1.291 781 A HN 0.884 nan 8.150 nan 0.000 0.404 782 T N -0.358 114.232 114.554 0.060 0.000 2.916 782 T HA 0.410 4.761 4.350 0.002 0.000 0.292 782 T C 1.230 175.977 174.700 0.077 0.000 1.055 782 T CA 0.279 62.433 62.100 0.090 0.000 1.009 782 T CB 1.422 70.381 68.868 0.151 0.000 1.118 782 T HN 0.807 nan 8.240 nan 0.000 0.497 783 E N 1.354 121.601 120.200 0.079 0.000 2.268 783 E HA -0.114 4.237 4.350 0.002 0.000 0.195 783 E C 0.621 177.257 176.600 0.060 0.000 0.995 783 E CA 1.055 57.491 56.400 0.060 0.000 0.836 783 E CB 0.014 29.749 29.700 0.057 0.000 0.763 783 E HN 0.324 nan 8.360 nan 0.000 0.491 784 N N 0.423 119.191 118.700 0.113 0.000 2.276 784 N HA 0.106 4.847 4.740 0.002 0.000 0.212 784 N C 0.550 176.011 175.510 -0.082 0.000 1.127 784 N CA 0.781 53.896 53.050 0.109 0.000 0.834 784 N CB 1.201 39.844 38.487 0.260 0.000 1.014 784 N HN 0.429 nan 8.380 nan 0.000 0.491 785 G N 0.096 108.835 108.800 -0.102 0.000 2.131 785 G HA2 -0.267 3.694 3.960 0.002 0.000 0.223 785 G HA3 -0.267 3.694 3.960 0.002 0.000 0.223 785 G C -0.465 174.199 174.900 -0.395 0.000 0.990 785 G CA -0.205 44.740 45.100 -0.258 0.000 0.671 785 G HN 0.323 nan 8.290 nan 0.000 0.521 786 Y N -0.072 120.228 120.300 -0.001 0.000 2.488 786 Y HA 0.698 5.249 4.550 0.001 0.000 0.325 786 Y C 1.041 176.941 175.900 -0.000 0.000 1.204 786 Y CA 0.233 58.333 58.100 -0.000 0.000 1.229 786 Y CB 1.996 40.459 38.460 0.006 0.000 1.274 786 Y HN 0.685 nan 8.280 nan 0.000 0.493 787 G N 0.601 109.497 108.800 0.161 0.000 2.315 787 G HA2 0.544 4.505 3.960 0.002 0.000 0.294 787 G HA3 0.544 4.505 3.960 0.002 0.000 0.294 787 G C -2.029 172.910 174.900 0.065 0.000 1.300 787 G CA -1.155 43.996 45.100 0.085 0.000 0.843 787 G HN 0.758 nan 8.290 nan 0.000 0.527 788 K N -1.196 119.231 120.400 0.045 0.000 2.685 788 K HA 0.658 4.979 4.320 0.002 0.000 0.290 788 K C -1.270 175.353 176.600 0.038 0.000 1.018 788 K CA -1.163 55.148 56.287 0.039 0.000 0.860 788 K CB 1.408 33.945 32.500 0.062 0.000 1.498 788 K HN 0.564 nan 8.250 nan 0.000 0.390 789 R N 0.675 121.190 120.500 0.024 0.000 2.407 789 R HA 0.506 4.847 4.340 0.002 0.000 0.303 789 R C -0.915 175.494 176.300 0.181 0.000 0.981 789 R CA -0.801 55.340 56.100 0.068 0.000 0.905 789 R CB 2.184 32.434 30.300 -0.082 0.000 1.099 789 R HN 0.655 nan 8.270 nan 0.000 0.459 790 T N 4.255 118.994 114.554 0.310 0.000 2.886 790 T HA 0.332 4.683 4.350 0.002 0.000 0.292 790 T C -2.611 172.327 174.700 0.397 0.000 1.012 790 T CA -1.699 60.609 62.100 0.345 0.000 0.982 790 T CB 2.198 71.254 68.868 0.315 0.000 1.018 790 T HN 0.275 nan 8.240 nan 0.000 0.451 791 P HA 0.121 nan 4.420 nan 0.000 0.266 791 P C 1.172 178.528 177.300 0.093 0.000 1.195 791 P CA -0.354 62.688 63.100 -0.096 0.000 0.768 791 P CB 0.604 32.200 31.700 -0.174 0.000 0.838 792 L N 3.138 124.357 121.223 -0.005 0.000 2.021 792 L HA -0.310 4.031 4.340 0.002 0.000 0.215 792 L C 1.994 178.950 176.870 0.142 0.000 1.074 792 L CA 2.420 57.303 54.840 0.071 0.000 0.760 792 L CB -0.883 41.152 42.059 -0.040 0.000 0.889 792 L HN 0.424 nan 8.230 nan 0.000 0.433 793 A N -0.878 121.960 122.820 0.031 0.000 2.194 793 A HA -0.229 4.092 4.320 0.002 0.000 0.220 793 A C 1.829 179.434 177.584 0.034 0.000 1.162 793 A CA 1.610 53.657 52.037 0.018 0.000 0.674 793 A CB -0.471 18.511 19.000 -0.030 0.000 0.789 793 A HN 0.635 nan 8.150 nan 0.000 0.470 794 E N -1.793 118.442 120.200 0.059 0.000 2.465 794 E HA 0.054 4.405 4.350 0.002 0.000 0.191 794 E C -0.991 175.518 176.600 -0.151 0.000 1.053 794 E CA -0.196 56.181 56.400 -0.038 0.000 0.869 794 E CB 0.114 29.769 29.700 -0.075 0.000 0.977 794 E HN 0.731 nan 8.360 nan 0.000 0.483 795 Y N 2.226 122.525 120.300 -0.001 0.000 2.434 795 Y HA 0.207 4.758 4.550 0.001 0.000 0.341 795 Y C -1.939 173.947 175.900 -0.023 0.000 0.965 795 Y CA -2.787 55.311 58.100 -0.004 0.000 1.205 795 Y CB 0.724 39.190 38.460 0.011 0.000 1.121 795 Y HN 0.005 nan 8.280 nan 0.000 0.507 796 P HA 0.160 nan 4.420 nan 0.000 0.276 796 P C -0.441 176.880 177.300 0.035 0.000 1.244 796 P CA -0.654 62.460 63.100 0.023 0.000 0.801 796 P CB 0.951 32.647 31.700 -0.005 0.000 1.006 797 R N 1.760 122.275 120.500 0.026 0.000 2.523 797 R HA 0.074 4.415 4.340 0.002 0.000 0.281 797 R C 0.400 176.722 176.300 0.038 0.000 0.969 797 R CA 0.586 56.706 56.100 0.033 0.000 1.093 797 R CB -0.545 29.774 30.300 0.032 0.000 0.917 797 R HN 0.455 nan 8.270 nan 0.000 0.408 798 K N 0.937 121.371 120.400 0.057 0.000 2.553 798 K HA 0.331 4.652 4.320 0.002 0.000 0.250 798 K C -0.541 176.119 176.600 0.101 0.000 0.953 798 K CA -0.345 55.975 56.287 0.054 0.000 0.800 798 K CB 1.804 34.323 32.500 0.031 0.000 1.243 798 K HN 0.667 nan 8.250 nan 0.000 0.435 799 G N 2.915 111.755 108.800 0.066 0.000 2.554 799 G HA2 0.122 4.083 3.960 0.002 0.000 0.238 799 G HA3 0.122 4.083 3.960 0.002 0.000 0.238 799 G C -0.526 174.396 174.900 0.036 0.000 1.259 799 G CA -0.390 44.740 45.100 0.049 0.000 0.843 799 G HN 0.721 nan 8.290 nan 0.000 0.582 800 R N 0.552 120.971 120.500 -0.134 0.000 2.640 800 R HA 0.322 4.663 4.340 0.002 0.000 0.270 800 R C 1.559 177.740 176.300 -0.199 0.000 1.024 800 R CA 1.408 57.248 56.100 -0.434 0.000 1.085 800 R CB -0.042 29.627 30.300 -1.051 0.000 0.963 800 R HN 1.247 nan 8.270 nan 0.000 0.426 801 G N 2.065 110.787 108.800 -0.130 0.000 2.225 801 G HA2 -0.290 3.671 3.960 0.002 0.000 0.254 801 G HA3 -0.290 3.671 3.960 0.002 0.000 0.254 801 G C 0.410 175.293 174.900 -0.027 0.000 0.988 801 G CA 0.467 45.526 45.100 -0.069 0.000 0.625 801 G HN 0.695 nan 8.290 nan 0.000 0.527 802 T N -0.098 114.448 114.554 -0.014 0.000 2.788 802 T HA 0.426 4.777 4.350 0.002 0.000 0.287 802 T C 1.521 176.228 174.700 0.011 0.000 1.007 802 T CA 0.481 62.581 62.100 0.000 0.000 1.005 802 T CB 1.057 69.930 68.868 0.008 0.000 1.012 802 T HN 0.269 nan 8.240 nan 0.000 0.530 803 Q N 0.246 120.051 119.800 0.008 0.000 2.472 803 Q HA 0.287 4.628 4.340 0.002 0.000 0.208 803 Q C 1.034 177.038 176.000 0.008 0.000 0.958 803 Q CA 0.499 56.308 55.803 0.010 0.000 0.932 803 Q CB -0.077 28.666 28.738 0.008 0.000 1.007 803 Q HN 0.986 nan 8.270 nan 0.000 0.508 804 G N -0.067 108.737 108.800 0.006 0.000 2.814 804 G HA2 -0.198 3.763 3.960 0.002 0.000 0.677 804 G HA3 -0.198 3.763 3.960 0.002 0.000 0.677 804 G C -0.277 174.617 174.900 -0.009 0.000 1.429 804 G CA -0.458 44.638 45.100 -0.007 0.000 0.868 804 G HN 0.492 nan 8.290 nan 0.000 0.553 805 V N -1.317 118.586 119.914 -0.018 0.000 3.096 805 V HA 0.807 4.928 4.120 0.002 0.000 0.319 805 V C 1.222 177.311 176.094 -0.008 0.000 1.082 805 V CA -1.217 61.074 62.300 -0.016 0.000 1.022 805 V CB 1.561 33.368 31.823 -0.027 0.000 1.103 805 V HN 0.942 nan 8.190 nan 0.000 0.455 806 I N 2.202 122.771 120.570 -0.003 0.000 2.505 806 I HA 0.274 4.445 4.170 0.002 0.000 0.287 806 I C 1.537 177.680 176.117 0.043 0.000 1.104 806 I CA 0.916 62.230 61.300 0.024 0.000 1.387 806 I CB 0.956 38.966 38.000 0.016 0.000 1.404 806 I HN 0.937 nan 8.210 nan 0.000 0.528 807 G N 7.247 116.138 108.800 0.150 0.000 2.595 807 G HA2 0.214 4.175 3.960 0.002 0.000 0.213 807 G HA3 0.214 4.175 3.960 0.002 0.000 0.213 807 G C 0.387 175.488 174.900 0.334 0.000 1.141 807 G CA 0.248 45.575 45.100 0.378 0.000 0.806 807 G HN 0.540 nan 8.290 nan 0.000 0.530 808 I N -0.665 120.035 120.570 0.218 0.000 2.771 808 I HA 0.238 4.409 4.170 0.002 0.000 0.291 808 I C -1.393 174.783 176.117 0.097 0.000 1.527 808 I CA -0.873 60.515 61.300 0.146 0.000 1.024 808 I CB 1.908 40.002 38.000 0.157 0.000 1.388 808 I HN 0.000 nan 8.210 nan 0.000 0.447 809 Q N 3.878 123.713 119.800 0.058 0.000 2.332 809 Q HA 0.177 4.518 4.340 0.002 0.000 0.263 809 Q C -0.209 175.811 176.000 0.034 0.000 0.979 809 Q CA 0.033 55.856 55.803 0.033 0.000 0.885 809 Q CB 1.031 29.773 28.738 0.006 0.000 1.218 809 Q HN 0.525 nan 8.270 nan 0.000 0.405 810 T N 2.257 116.830 114.554 0.032 0.000 3.256 810 T HA 0.096 4.447 4.350 0.002 0.000 0.249 810 T C -0.073 174.635 174.700 0.013 0.000 0.975 810 T CA -0.367 61.754 62.100 0.035 0.000 1.011 810 T CB -0.439 68.460 68.868 0.051 0.000 1.127 810 T HN 0.747 nan 8.240 nan 0.000 0.543 811 T N -0.406 114.140 114.554 -0.013 0.000 2.791 811 T HA 0.123 4.474 4.350 0.002 0.000 0.323 811 T C 1.479 176.160 174.700 -0.031 0.000 1.082 811 T CA -0.417 61.664 62.100 -0.032 0.000 1.084 811 T CB 0.768 69.596 68.868 -0.066 0.000 0.992 811 T HN 0.304 nan 8.240 nan 0.000 0.547 812 E N 0.588 120.771 120.200 -0.027 0.000 2.097 812 E HA -0.245 4.106 4.350 0.002 0.000 0.196 812 E C 2.253 178.836 176.600 -0.027 0.000 1.000 812 E CA 1.320 57.710 56.400 -0.017 0.000 0.804 812 E CB -0.232 29.460 29.700 -0.013 0.000 0.740 812 E HN 0.689 nan 8.360 nan 0.000 0.454 813 R N 0.903 121.355 120.500 -0.080 0.000 2.113 813 R HA -0.192 4.149 4.340 0.002 0.000 0.231 813 R C 2.056 178.290 176.300 -0.110 0.000 1.129 813 R CA 2.040 58.054 56.100 -0.143 0.000 0.915 813 R CB -0.217 29.891 30.300 -0.321 0.000 0.837 813 R HN 0.082 nan 8.270 nan 0.000 0.430 814 N N -0.342 118.256 118.700 -0.170 0.000 2.094 814 N HA -0.081 4.660 4.740 0.002 0.000 0.191 814 N C 0.918 176.499 175.510 0.117 0.000 1.023 814 N CA 1.424 54.476 53.050 0.004 0.000 0.857 814 N CB -0.617 37.862 38.487 -0.012 0.000 1.013 814 N HN 0.574 nan 8.380 nan 0.000 0.426 815 G N 0.383 109.221 108.800 0.062 0.000 2.804 815 G HA2 -0.279 3.682 3.960 0.002 0.000 0.230 815 G HA3 -0.279 3.682 3.960 0.002 0.000 0.230 815 G C -0.619 174.321 174.900 0.067 0.000 1.386 815 G CA -0.265 44.874 45.100 0.066 0.000 0.875 815 G HN 0.161 nan 8.290 nan 0.000 0.557 816 K N -0.762 119.675 120.400 0.062 0.000 2.336 816 K HA 0.333 4.654 4.320 0.002 0.000 0.262 816 K C 0.661 177.303 176.600 0.070 0.000 0.992 816 K CA -0.717 55.607 56.287 0.063 0.000 0.927 816 K CB 0.521 33.055 32.500 0.056 0.000 0.956 816 K HN 0.790 nan 8.250 nan 0.000 0.495 817 L N 2.081 123.350 121.223 0.075 0.000 2.360 817 L HA -0.002 4.338 4.340 0.002 0.000 0.276 817 L C 0.846 177.749 176.870 0.056 0.000 1.121 817 L CA 0.305 55.189 54.840 0.073 0.000 0.845 817 L CB 0.881 43.000 42.059 0.100 0.000 1.143 817 L HN 0.448 nan 8.230 nan 0.000 0.452 818 V N 4.316 124.254 119.914 0.039 0.000 2.426 818 V HA 0.211 4.332 4.120 0.002 0.000 0.242 818 V C 0.920 177.020 176.094 0.011 0.000 1.036 818 V CA 1.009 63.326 62.300 0.029 0.000 1.044 818 V CB -0.453 31.385 31.823 0.026 0.000 0.688 818 V HN 0.895 nan 8.190 nan 0.000 0.462 819 R N -0.848 119.639 120.500 -0.020 0.000 2.663 819 R HA 0.632 4.973 4.340 0.002 0.000 0.267 819 R C -1.809 174.392 176.300 -0.165 0.000 1.038 819 R CA 0.048 56.109 56.100 -0.066 0.000 0.886 819 R CB 1.781 32.053 30.300 -0.047 0.000 1.249 819 R HN 0.185 nan 8.270 nan 0.000 0.463 820 A N 2.511 125.148 122.820 -0.305 0.000 2.343 820 A HA 0.752 5.073 4.320 0.002 0.000 0.316 820 A C -1.474 175.872 177.584 -0.397 0.000 1.104 820 A CA -0.641 51.051 52.037 -0.575 0.000 0.768 820 A CB 1.951 20.022 19.000 -1.548 0.000 1.213 820 A HN 0.502 nan 8.150 nan 0.000 0.456 821 V N 3.497 123.230 119.914 -0.300 0.000 2.888 821 V HA 0.582 4.703 4.120 0.002 0.000 0.309 821 V C -1.439 174.565 176.094 -0.150 0.000 1.114 821 V CA -0.709 61.480 62.300 -0.184 0.000 0.940 821 V CB 1.936 33.692 31.823 -0.112 0.000 1.021 821 V HN 1.034 nan 8.190 nan 0.000 0.426 822 L N 6.766 127.920 121.223 -0.114 0.000 2.281 822 L HA 0.534 4.875 4.340 0.002 0.000 0.285 822 L C -0.636 176.210 176.870 -0.039 0.000 1.074 822 L CA 0.386 55.179 54.840 -0.077 0.000 0.817 822 L CB 0.686 42.699 42.059 -0.076 0.000 1.168 822 L HN 0.627 nan 8.230 nan 0.000 0.434 823 L N 5.478 126.699 121.223 -0.003 0.000 2.292 823 L HA 0.504 4.845 4.340 0.002 0.000 0.284 823 L C 1.068 177.953 176.870 0.026 0.000 1.065 823 L CA -0.523 54.325 54.840 0.012 0.000 0.806 823 L CB 1.144 43.221 42.059 0.030 0.000 1.175 823 L HN 0.761 nan 8.230 nan 0.000 0.431 824 G N 0.708 109.513 108.800 0.007 0.000 2.684 824 G HA2 0.150 4.111 3.960 0.002 0.000 0.255 824 G HA3 0.150 4.111 3.960 0.002 0.000 0.255 824 G C 0.967 175.886 174.900 0.032 0.000 1.219 824 G CA 0.110 45.218 45.100 0.013 0.000 0.901 824 G HN 0.770 nan 8.290 nan 0.000 0.548 825 S N -1.409 114.313 115.700 0.035 0.000 2.406 825 S HA -0.132 4.339 4.470 0.002 0.000 0.228 825 S C 1.895 176.509 174.600 0.023 0.000 1.020 825 S CA 1.596 59.825 58.200 0.049 0.000 0.965 825 S CB -0.339 62.890 63.200 0.048 0.000 0.798 825 S HN 0.882 nan 8.310 nan 0.000 0.488 826 T N -1.080 113.480 114.554 0.010 0.000 3.105 826 T HA 0.239 4.590 4.350 0.002 0.000 0.253 826 T C -0.362 174.332 174.700 -0.010 0.000 1.047 826 T CA -0.567 61.532 62.100 -0.001 0.000 0.944 826 T CB -0.363 68.506 68.868 0.001 0.000 1.016 826 T HN 0.043 nan 8.240 nan 0.000 0.544 827 D N 3.207 123.599 120.400 -0.012 0.000 2.455 827 D HA 0.110 4.751 4.640 0.002 0.000 0.241 827 D C 0.431 176.713 176.300 -0.030 0.000 1.138 827 D CA 0.372 54.359 54.000 -0.022 0.000 0.877 827 D CB 0.650 41.435 40.800 -0.024 0.000 1.187 827 D HN 0.382 nan 8.370 nan 0.000 0.451 828 E N 0.527 120.708 120.200 -0.032 0.000 2.354 828 E HA 0.251 4.602 4.350 0.002 0.000 0.269 828 E C -0.110 176.462 176.600 -0.048 0.000 1.036 828 E CA -0.452 55.923 56.400 -0.042 0.000 0.876 828 E CB 1.920 31.596 29.700 -0.040 0.000 1.009 828 E HN 0.271 nan 8.360 nan 0.000 0.416 829 V N 1.079 120.956 119.914 -0.061 0.000 2.769 829 V HA 0.645 4.766 4.120 0.002 0.000 0.312 829 V C -0.975 175.064 176.094 -0.092 0.000 1.061 829 V CA -0.828 61.435 62.300 -0.063 0.000 0.931 829 V CB 1.669 33.457 31.823 -0.058 0.000 1.010 829 V HN 0.532 nan 8.190 nan 0.000 0.433 830 M N 5.971 125.517 119.600 -0.089 0.000 2.395 830 M HA 0.681 5.162 4.480 0.002 0.000 0.307 830 M C -0.972 175.261 176.300 -0.112 0.000 1.091 830 M CA -0.189 55.018 55.300 -0.155 0.000 0.919 830 M CB 2.021 34.459 32.600 -0.270 0.000 1.662 830 M HN 0.544 nan 8.290 nan 0.000 0.440 831 L N 3.937 125.079 121.223 -0.134 0.000 2.356 831 L HA 0.722 5.063 4.340 0.002 0.000 0.277 831 L C -1.286 175.524 176.870 -0.100 0.000 0.996 831 L CA -0.654 54.131 54.840 -0.092 0.000 0.822 831 L CB 1.307 43.314 42.059 -0.086 0.000 1.256 831 L HN 0.602 nan 8.230 nan 0.000 0.413 832 I N 2.048 122.584 120.570 -0.056 0.000 2.418 832 I HA 0.324 4.495 4.170 0.002 0.000 0.287 832 I C 0.486 176.603 176.117 0.001 0.000 1.008 832 I CA -0.024 61.253 61.300 -0.038 0.000 1.104 832 I CB 2.061 40.045 38.000 -0.027 0.000 1.264 832 I HN 0.624 nan 8.210 nan 0.000 0.438 833 S N 2.705 118.404 115.700 -0.003 0.000 2.681 833 S HA 0.308 4.779 4.470 0.002 0.000 0.270 833 S C 0.637 175.257 174.600 0.033 0.000 1.209 833 S CA -0.322 57.883 58.200 0.007 0.000 0.988 833 S CB 0.978 64.172 63.200 -0.009 0.000 1.006 833 S HN 0.685 nan 8.310 nan 0.000 0.558 834 D N -1.010 119.409 120.400 0.031 0.000 2.340 834 D HA 0.143 4.784 4.640 0.002 0.000 0.220 834 D C 1.248 177.569 176.300 0.035 0.000 1.039 834 D CA 0.434 54.458 54.000 0.040 0.000 0.866 834 D CB -0.688 40.134 40.800 0.036 0.000 0.913 834 D HN 0.644 nan 8.370 nan 0.000 0.523 835 G N -0.692 108.123 108.800 0.025 0.000 3.233 835 G HA2 0.374 4.335 3.960 0.002 0.000 0.234 835 G HA3 0.374 4.335 3.960 0.002 0.000 0.234 835 G C 1.205 176.120 174.900 0.026 0.000 1.137 835 G CA -0.114 44.999 45.100 0.022 0.000 0.763 835 G HN 0.565 nan 8.290 nan 0.000 0.549 836 G N -0.164 108.658 108.800 0.037 0.000 2.136 836 G HA2 -0.272 3.689 3.960 0.002 0.000 0.242 836 G HA3 -0.272 3.689 3.960 0.002 0.000 0.242 836 G C 0.364 175.276 174.900 0.019 0.000 0.989 836 G CA 0.323 45.451 45.100 0.046 0.000 0.682 836 G HN 0.583 nan 8.290 nan 0.000 0.522 837 T N 0.579 115.131 114.554 -0.002 0.000 2.870 837 T HA 0.479 4.830 4.350 0.002 0.000 0.300 837 T C 0.056 174.722 174.700 -0.057 0.000 0.989 837 T CA 0.347 62.429 62.100 -0.029 0.000 1.139 837 T CB 1.930 70.778 68.868 -0.034 0.000 0.920 837 T HN 0.788 nan 8.240 nan 0.000 0.537 838 L N 5.511 126.679 121.223 -0.091 0.000 2.356 838 L HA 0.743 5.084 4.340 0.002 0.000 0.277 838 L C -0.604 176.163 176.870 -0.171 0.000 0.996 838 L CA -0.847 53.894 54.840 -0.166 0.000 0.822 838 L CB 1.598 43.507 42.059 -0.250 0.000 1.256 838 L HN 0.497 nan 8.230 nan 0.000 0.413 839 V N 4.255 124.065 119.914 -0.173 0.000 2.513 839 V HA 0.723 4.844 4.120 0.002 0.000 0.299 839 V C -0.672 175.307 176.094 -0.192 0.000 1.035 839 V CA -0.502 61.701 62.300 -0.161 0.000 0.889 839 V CB 1.668 33.420 31.823 -0.118 0.000 0.988 839 V HN 0.883 nan 8.190 nan 0.000 0.440 840 R N 3.958 124.349 120.500 -0.181 0.000 2.445 840 R HA 0.824 5.165 4.340 0.002 0.000 0.308 840 R C -0.687 175.543 176.300 -0.117 0.000 0.961 840 R CA -0.486 55.514 56.100 -0.168 0.000 0.862 840 R CB 2.043 32.235 30.300 -0.179 0.000 1.144 840 R HN 0.892 nan 8.270 nan 0.000 0.447 841 T N 0.412 114.906 114.554 -0.100 0.000 2.841 841 T HA 0.414 4.765 4.350 0.002 0.000 0.296 841 T C -0.200 174.457 174.700 -0.070 0.000 1.166 841 T CA -1.156 60.896 62.100 -0.079 0.000 1.007 841 T CB 1.655 70.478 68.868 -0.075 0.000 1.253 841 T HN 0.362 nan 8.240 nan 0.000 0.511 842 R N 0.082 120.545 120.500 -0.061 0.000 2.594 842 R HA 0.391 4.732 4.340 0.002 0.000 0.272 842 R C 1.706 177.969 176.300 -0.062 0.000 1.074 842 R CA 0.103 56.170 56.100 -0.054 0.000 1.105 842 R CB 0.301 30.573 30.300 -0.046 0.000 1.008 842 R HN 0.930 nan 8.270 nan 0.000 0.472 843 G N 0.517 109.282 108.800 -0.058 0.000 2.422 843 G HA2 -0.284 3.677 3.960 0.002 0.000 0.218 843 G HA3 -0.284 3.677 3.960 0.002 0.000 0.218 843 G C 1.244 176.084 174.900 -0.100 0.000 1.146 843 G CA 0.979 46.038 45.100 -0.069 0.000 0.769 843 G HN 0.659 nan 8.290 nan 0.000 0.547 844 S N 0.344 115.990 115.700 -0.091 0.000 2.595 844 S HA 0.060 4.531 4.470 0.002 0.000 0.235 844 S C 1.452 175.991 174.600 -0.103 0.000 0.974 844 S CA 0.869 59.001 58.200 -0.113 0.000 0.942 844 S CB 0.019 63.175 63.200 -0.073 0.000 0.766 844 S HN 0.403 nan 8.310 nan 0.000 0.536 845 E N 0.488 120.635 120.200 -0.088 0.000 2.474 845 E HA 0.317 4.668 4.350 0.002 0.000 0.195 845 E C 0.087 176.637 176.600 -0.082 0.000 1.039 845 E CA -0.033 56.321 56.400 -0.077 0.000 0.881 845 E CB 0.301 29.963 29.700 -0.064 0.000 0.970 845 E HN 0.632 nan 8.360 nan 0.000 0.486 846 I N 1.622 122.131 120.570 -0.101 0.000 2.385 846 I HA 0.061 4.232 4.170 0.002 0.000 0.294 846 I C 0.419 176.474 176.117 -0.103 0.000 0.988 846 I CA -0.411 60.835 61.300 -0.091 0.000 1.265 846 I CB 1.408 39.357 38.000 -0.084 0.000 1.388 846 I HN -0.230 nan 8.210 nan 0.000 0.480 847 S N 5.922 121.582 115.700 -0.066 0.000 2.537 847 S HA 0.142 4.612 4.470 0.002 0.000 0.286 847 S C 0.102 174.666 174.600 -0.059 0.000 1.299 847 S CA -0.305 57.862 58.200 -0.054 0.000 1.067 847 S CB 0.095 63.282 63.200 -0.021 0.000 0.864 847 S HN 0.431 nan 8.310 nan 0.000 0.494 848 R N 2.122 122.581 120.500 -0.068 0.000 2.202 848 R HA 0.511 4.852 4.340 0.002 0.000 0.334 848 R C -0.551 175.763 176.300 0.024 0.000 1.036 848 R CA -0.382 55.700 56.100 -0.031 0.000 0.878 848 R CB 0.584 30.857 30.300 -0.046 0.000 1.067 848 R HN 0.341 nan 8.270 nan 0.000 0.457 849 V N 0.970 120.914 119.914 0.049 0.000 3.164 849 V HA 0.624 4.745 4.120 0.002 0.000 0.313 849 V C 0.786 176.915 176.094 0.059 0.000 1.188 849 V CA -1.152 61.176 62.300 0.046 0.000 1.058 849 V CB 1.933 33.778 31.823 0.037 0.000 1.110 849 V HN 0.862 nan 8.190 nan 0.000 0.453 850 G N -0.173 108.646 108.800 0.031 0.000 2.562 850 G HA2 0.389 4.349 3.960 0.002 0.000 0.275 850 G HA3 0.389 4.349 3.960 0.002 0.000 0.275 850 G C 0.729 175.621 174.900 -0.013 0.000 1.196 850 G CA -0.015 45.088 45.100 0.004 0.000 0.908 850 G HN 0.931 nan 8.290 nan 0.000 0.524 851 R N -0.322 120.123 120.500 -0.092 0.000 2.075 851 R HA -0.031 4.310 4.340 0.002 0.000 0.232 851 R C 0.933 177.203 176.300 -0.050 0.000 1.126 851 R CA 1.036 57.060 56.100 -0.127 0.000 0.963 851 R CB -0.211 29.800 30.300 -0.481 0.000 0.858 851 R HN 0.351 nan 8.270 nan 0.000 0.435 852 N N 1.304 119.969 118.700 -0.059 0.000 3.245 852 N HA 0.099 4.840 4.740 0.002 0.000 0.296 852 N C -1.481 174.023 175.510 -0.010 0.000 1.254 852 N CA 0.223 53.257 53.050 -0.028 0.000 1.190 852 N CB 0.367 38.831 38.487 -0.037 0.000 1.460 852 N HN 0.264 nan 8.380 nan 0.000 0.538 853 T N -0.464 114.093 114.554 0.007 0.000 2.812 853 T HA 0.227 4.578 4.350 0.002 0.000 0.294 853 T C 0.754 175.462 174.700 0.014 0.000 1.159 853 T CA -0.452 61.652 62.100 0.007 0.000 1.008 853 T CB 1.966 70.842 68.868 0.013 0.000 1.289 853 T HN 0.161 nan 8.240 nan 0.000 0.514 854 Q N -0.118 119.681 119.800 -0.002 0.000 2.402 854 Q HA 0.321 4.662 4.340 0.002 0.000 0.206 854 Q C 1.051 177.059 176.000 0.013 0.000 0.919 854 Q CA 0.620 56.411 55.803 -0.020 0.000 0.923 854 Q CB 0.150 28.844 28.738 -0.073 0.000 1.048 854 Q HN 1.026 nan 8.270 nan 0.000 0.515 855 G N 0.216 109.038 108.800 0.036 0.000 2.750 855 G HA2 -0.249 3.712 3.960 0.002 0.000 0.228 855 G HA3 -0.249 3.712 3.960 0.002 0.000 0.228 855 G C -0.612 174.345 174.900 0.094 0.000 1.367 855 G CA -0.365 44.776 45.100 0.069 0.000 0.871 855 G HN 0.158 nan 8.290 nan 0.000 0.560 856 V N 0.049 120.036 119.914 0.122 0.000 3.019 856 V HA 0.668 4.789 4.120 0.002 0.000 0.317 856 V C 0.946 177.158 176.094 0.196 0.000 1.094 856 V CA -0.051 62.335 62.300 0.144 0.000 1.000 856 V CB 1.925 33.787 31.823 0.066 0.000 1.060 856 V HN 1.188 nan 8.190 nan 0.000 0.443 857 T N 3.232 117.889 114.554 0.172 0.000 2.871 857 T HA 0.167 4.518 4.350 0.002 0.000 0.296 857 T C 0.404 175.060 174.700 -0.073 0.000 0.998 857 T CA 0.509 62.572 62.100 -0.062 0.000 1.162 857 T CB 0.176 68.999 68.868 -0.076 0.000 0.947 857 T HN 0.493 nan 8.240 nan 0.000 0.536 858 L N 3.491 124.639 121.223 -0.125 0.000 3.135 858 L HA 0.504 4.845 4.340 0.002 0.000 0.279 858 L C -0.441 176.358 176.870 -0.119 0.000 1.200 858 L CA 0.082 54.862 54.840 -0.099 0.000 1.016 858 L CB 0.551 42.570 42.059 -0.067 0.000 1.391 858 L HN 0.547 nan 8.230 nan 0.000 0.588 859 I N 0.733 121.204 120.570 -0.165 0.000 2.610 859 I HA 0.316 4.487 4.170 0.002 0.000 0.289 859 I C -0.918 175.086 176.117 -0.189 0.000 1.163 859 I CA -0.349 60.863 61.300 -0.147 0.000 1.044 859 I CB 2.077 40.005 38.000 -0.121 0.000 1.251 859 I HN 0.088 nan 8.210 nan 0.000 0.424 860 R N 6.918 127.335 120.500 -0.140 0.000 2.198 860 R HA 0.612 4.953 4.340 0.002 0.000 0.339 860 R C -0.944 175.300 176.300 -0.094 0.000 1.020 860 R CA -0.447 55.576 56.100 -0.127 0.000 0.864 860 R CB 1.128 31.378 30.300 -0.084 0.000 1.105 860 R HN 0.418 nan 8.270 nan 0.000 0.463 861 L N 1.559 122.727 121.223 -0.093 0.000 2.344 861 L HA 0.432 4.773 4.340 0.002 0.000 0.272 861 L C 0.568 177.419 176.870 -0.032 0.000 1.035 861 L CA -0.442 54.363 54.840 -0.058 0.000 0.807 861 L CB 1.890 43.915 42.059 -0.056 0.000 1.237 861 L HN 0.672 nan 8.230 nan 0.000 0.442 862 S N 0.310 115.998 115.700 -0.020 0.000 2.623 862 S HA 0.434 4.905 4.470 0.002 0.000 0.278 862 S C -0.333 174.267 174.600 0.000 0.000 1.148 862 S CA -1.005 57.190 58.200 -0.008 0.000 1.028 862 S CB 0.336 63.532 63.200 -0.007 0.000 1.145 862 S HN 0.392 nan 8.310 nan 0.000 0.523 863 K N 0.635 121.038 120.400 0.005 0.000 2.401 863 K HA 0.410 4.731 4.320 0.002 0.000 0.278 863 K C 1.031 177.637 176.600 0.011 0.000 1.018 863 K CA 0.554 56.847 56.287 0.010 0.000 0.981 863 K CB -0.246 32.259 32.500 0.010 0.000 0.933 863 K HN 0.975 nan 8.250 nan 0.000 0.477 864 G N 2.001 110.810 108.800 0.015 0.000 2.416 864 G HA2 -0.334 3.627 3.960 0.002 0.000 0.301 864 G HA3 -0.334 3.627 3.960 0.002 0.000 0.301 864 G C -0.230 174.679 174.900 0.014 0.000 0.985 864 G CA 0.554 45.664 45.100 0.016 0.000 0.934 864 G HN 0.688 nan 8.290 nan 0.000 0.513 865 E N -0.296 119.911 120.200 0.011 0.000 2.176 865 E HA 0.559 4.910 4.350 0.002 0.000 0.267 865 E C 0.053 176.657 176.600 0.006 0.000 0.893 865 E CA -0.839 55.566 56.400 0.007 0.000 0.761 865 E CB 0.845 30.545 29.700 -0.001 0.000 1.133 865 E HN 0.350 nan 8.360 nan 0.000 0.409 866 K N 2.992 123.399 120.400 0.011 0.000 2.328 866 K HA 0.397 4.718 4.320 0.002 0.000 0.246 866 K C -0.489 176.115 176.600 0.007 0.000 0.955 866 K CA -0.849 55.445 56.287 0.013 0.000 0.817 866 K CB 1.804 34.319 32.500 0.025 0.000 1.208 866 K HN 0.418 nan 8.250 nan 0.000 0.432 867 L N 3.078 124.301 121.223 0.000 0.000 2.500 867 L HA -0.038 4.303 4.340 0.002 0.000 0.272 867 L C 0.956 177.839 176.870 0.022 0.000 1.149 867 L CA 0.512 55.352 54.840 -0.000 0.000 0.897 867 L CB 0.761 42.813 42.059 -0.011 0.000 1.178 867 L HN 0.805 nan 8.230 nan 0.000 0.473 868 Q N 4.067 123.887 119.800 0.033 0.000 2.259 868 Q HA 0.259 4.600 4.340 0.002 0.000 0.201 868 Q C -0.216 175.824 176.000 0.066 0.000 0.938 868 Q CA 0.851 56.687 55.803 0.054 0.000 0.872 868 Q CB 0.545 29.327 28.738 0.074 0.000 0.971 868 Q HN 0.782 nan 8.270 nan 0.000 0.494 869 A N -0.807 122.052 122.820 0.065 0.000 2.605 869 A HA 0.613 4.934 4.320 0.002 0.000 0.294 869 A C -1.744 175.869 177.584 0.050 0.000 1.062 869 A CA -0.646 51.440 52.037 0.082 0.000 0.682 869 A CB 1.754 20.857 19.000 0.171 0.000 1.278 869 A HN -0.010 nan 8.150 nan 0.000 0.410 870 V N 2.390 122.330 119.914 0.042 0.000 2.525 870 V HA 0.600 4.721 4.120 0.002 0.000 0.299 870 V C -0.666 175.447 176.094 0.032 0.000 1.034 870 V CA -0.539 61.769 62.300 0.014 0.000 0.863 870 V CB 1.547 33.362 31.823 -0.013 0.000 0.999 870 V HN 0.919 nan 8.190 nan 0.000 0.423 871 E N 3.369 123.592 120.200 0.038 0.000 2.339 871 E HA 0.677 5.028 4.350 0.002 0.000 0.262 871 E C -0.886 175.724 176.600 0.017 0.000 0.934 871 E CA -0.981 55.455 56.400 0.060 0.000 0.802 871 E CB 3.189 32.984 29.700 0.160 0.000 1.275 871 E HN 0.529 nan 8.360 nan 0.000 0.427 872 R N 0.967 121.471 120.500 0.007 0.000 2.584 872 R HA 0.510 4.851 4.340 0.002 0.000 0.276 872 R C -1.714 174.565 176.300 -0.036 0.000 1.046 872 R CA -0.509 55.576 56.100 -0.024 0.000 0.906 872 R CB 1.364 31.642 30.300 -0.037 0.000 1.215 872 R HN 0.470 nan 8.270 nan 0.000 0.449 873 L N 3.451 124.650 121.223 -0.040 0.000 2.438 873 L HA 0.354 4.695 4.340 0.002 0.000 0.270 873 L C -1.504 175.334 176.870 -0.053 0.000 0.972 873 L CA -0.670 54.137 54.840 -0.056 0.000 0.831 873 L CB 2.099 44.146 42.059 -0.021 0.000 1.273 873 L HN 0.691 nan 8.230 nan 0.000 0.405 874 D N 3.873 124.227 120.400 -0.077 0.000 2.412 874 D HA 0.368 5.009 4.640 0.002 0.000 0.224 874 D C 0.230 176.502 176.300 -0.046 0.000 1.093 874 D CA -0.143 53.825 54.000 -0.053 0.000 0.850 874 D CB 2.015 42.781 40.800 -0.057 0.000 1.046 874 D HN 0.603 nan 8.370 nan 0.000 0.507 875 A N 3.044 125.863 122.820 -0.001 0.000 2.507 875 A HA 0.125 4.446 4.320 0.002 0.000 0.270 875 A C 1.653 179.284 177.584 0.078 0.000 1.318 875 A CA 0.292 52.361 52.037 0.053 0.000 0.924 875 A CB -0.136 18.929 19.000 0.109 0.000 1.061 875 A HN 0.499 nan 8.150 nan 0.000 0.516 876 S N -0.690 115.030 115.700 0.033 0.000 2.371 876 S HA 0.293 4.764 4.470 0.002 0.000 0.219 876 S C 0.729 175.354 174.600 0.042 0.000 1.040 876 S CA 0.356 58.578 58.200 0.037 0.000 0.958 876 S CB -0.101 63.109 63.200 0.017 0.000 0.860 876 S HN 0.373 nan 8.310 nan 0.000 0.487 877 L N 0.000 121.235 121.223 0.020 0.000 2.949 877 L HA 0.000 4.341 4.340 0.002 0.000 0.249 877 L CA 0.000 54.850 54.840 0.017 0.000 0.813 877 L CB 0.000 42.065 42.059 0.011 0.000 0.961 877 L HN 0.000 nan 8.230 nan 0.000 0.502