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_B DATA FIRST_RESID 530 DATA SEQUENCE MDLIAPEDVV VTLSHAGYAK RQPVSAYRAQ RXXXXXXSAA 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 XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXVAYIL DATA SEQUENCE TATENGYGKR TPLAEYPRKG RGTQGVIGIQ TTERNGKLVR AVLLGSTDEV DATA SEQUENCE MLISDGGTLV RTRGSEISRV GRNTQGVTLI RLSKGEKLQA VERLDA 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 0.000 176.304 176.300 0.007 0.000 1.140 530 M CA 0.000 55.304 55.300 0.006 0.000 0.988 530 M CB 0.000 32.604 32.600 0.006 0.000 1.302 531 D N 3.721 124.125 120.400 0.007 0.000 2.441 531 D HA 0.511 5.151 4.640 0.001 0.000 0.221 531 D C -0.987 175.318 176.300 0.008 0.000 1.156 531 D CA 0.165 54.169 54.000 0.007 0.000 0.896 531 D CB 0.482 41.286 40.800 0.007 0.000 1.028 531 D HN 0.331 nan 8.370 nan 0.000 0.509 532 L N 3.016 124.244 121.223 0.009 0.000 2.289 532 L HA 0.454 4.794 4.340 0.001 0.000 0.285 532 L C 1.478 178.355 176.870 0.011 0.000 1.049 532 L CA -0.639 54.207 54.840 0.010 0.000 0.804 532 L CB 1.571 43.636 42.059 0.010 0.000 1.195 532 L HN 0.402 nan 8.230 nan 0.000 0.428 533 I N -0.427 120.150 120.570 0.012 0.000 4.082 533 I HA 0.374 4.545 4.170 0.001 0.000 0.337 533 I C 0.967 177.094 176.117 0.017 0.000 1.352 533 I CA -0.300 61.009 61.300 0.014 0.000 1.097 533 I CB 0.504 38.513 38.000 0.014 0.000 1.048 533 I HN 0.530 nan 8.210 nan 0.000 0.393 534 A N 3.503 126.333 122.820 0.017 0.000 2.548 534 A HA 0.423 4.744 4.320 0.001 0.000 0.247 534 A C -2.106 175.489 177.584 0.019 0.000 1.067 534 A CA -0.648 51.401 52.037 0.019 0.000 0.757 534 A CB -0.915 18.096 19.000 0.017 0.000 0.996 534 A HN 0.292 nan 8.150 nan 0.000 0.504 535 P HA 0.269 nan 4.420 nan 0.000 0.280 535 P C -0.183 177.121 177.300 0.008 0.000 1.244 535 P CA -0.464 62.644 63.100 0.013 0.000 0.784 535 P CB 0.659 32.366 31.700 0.012 0.000 0.913 536 E N 2.234 122.437 120.200 0.004 0.000 2.414 536 E HA 0.002 4.352 4.350 0.001 0.000 0.263 536 E C -0.304 176.296 176.600 -0.000 0.000 1.000 536 E CA -0.327 56.077 56.400 0.007 0.000 0.914 536 E CB 0.358 30.064 29.700 0.011 0.000 0.948 536 E HN 0.361 nan 8.360 nan 0.000 0.444 537 D N 2.116 122.519 120.400 0.004 0.000 2.361 537 D HA 0.135 4.775 4.640 0.001 0.000 0.239 537 D C -0.589 175.709 176.300 -0.004 0.000 1.200 537 D CA -0.062 53.937 54.000 -0.001 0.000 0.915 537 D CB 1.298 42.100 40.800 0.004 0.000 1.170 537 D HN 0.099 nan 8.370 nan 0.000 0.444 538 V N 1.116 121.023 119.914 -0.011 0.000 2.680 538 V HA 0.185 4.306 4.120 0.001 0.000 0.309 538 V C -0.184 175.890 176.094 -0.032 0.000 1.052 538 V CA -0.805 61.486 62.300 -0.015 0.000 0.908 538 V CB 2.291 34.105 31.823 -0.015 0.000 1.001 538 V HN 0.229 nan 8.190 nan 0.000 0.431 539 V N 5.939 125.807 119.914 -0.076 0.000 2.389 539 V HA 0.280 4.401 4.120 0.001 0.000 0.264 539 V C 0.061 176.105 176.094 -0.082 0.000 1.049 539 V CA -0.298 61.901 62.300 -0.167 0.000 0.932 539 V CB 1.298 32.823 31.823 -0.498 0.000 1.011 539 V HN 0.561 nan 8.190 nan 0.000 0.475 540 V N 5.521 125.446 119.914 0.018 0.000 2.407 540 V HA 0.498 4.619 4.120 0.001 0.000 0.278 540 V C 0.559 176.701 176.094 0.081 0.000 1.037 540 V CA -0.231 62.129 62.300 0.100 0.000 0.900 540 V CB 1.912 33.867 31.823 0.221 0.000 0.983 540 V HN 1.028 nan 8.190 nan 0.000 0.459 541 T N 3.669 118.242 114.554 0.031 0.000 2.940 541 T HA 0.752 5.103 4.350 0.001 0.000 0.288 541 T C -0.766 173.952 174.700 0.030 0.000 1.033 541 T CA -0.768 61.310 62.100 -0.036 0.000 1.033 541 T CB 1.960 70.807 68.868 -0.035 0.000 1.079 541 T HN 0.429 nan 8.240 nan 0.000 0.496 542 L N 2.581 123.772 121.223 -0.054 0.000 2.409 542 L HA 0.544 4.885 4.340 0.001 0.000 0.272 542 L C 0.312 177.160 176.870 -0.037 0.000 0.980 542 L CA -0.697 54.150 54.840 0.011 0.000 0.826 542 L CB 2.149 44.239 42.059 0.052 0.000 1.268 542 L HN 1.114 nan 8.230 nan 0.000 0.407 543 S N 1.359 117.061 115.700 0.003 0.000 2.652 543 S HA 0.103 4.574 4.470 0.001 0.000 0.270 543 S C 0.985 175.500 174.600 -0.142 0.000 1.243 543 S CA -0.171 57.997 58.200 -0.053 0.000 0.999 543 S CB 1.245 64.474 63.200 0.047 0.000 0.973 543 S HN 0.782 nan 8.310 nan 0.000 0.544 544 H N 1.899 120.689 119.070 -0.466 0.000 2.353 544 H HA 0.024 4.581 4.556 0.001 0.000 0.300 544 H C 2.108 177.290 175.328 -0.242 0.000 1.090 544 H CA 2.342 58.076 56.048 -0.524 0.000 1.327 544 H CB -0.779 28.274 29.762 -1.181 0.000 1.383 544 H HN 0.782 nan 8.280 nan 0.000 0.508 545 A N -0.749 121.938 122.820 -0.221 0.000 2.070 545 A HA 0.122 4.443 4.320 0.001 0.000 0.220 545 A C 2.054 179.525 177.584 -0.189 0.000 1.159 545 A CA 1.398 53.357 52.037 -0.130 0.000 0.656 545 A CB -0.766 18.307 19.000 0.121 0.000 0.800 545 A HN 0.876 nan 8.150 nan 0.000 0.453 546 G N -3.289 105.413 108.800 -0.164 0.000 2.143 546 G HA2 -0.189 3.771 3.960 0.001 0.000 0.175 546 G HA3 -0.189 3.771 3.960 0.001 0.000 0.175 546 G C -0.172 174.567 174.900 -0.269 0.000 1.004 546 G CA -0.111 44.867 45.100 -0.203 0.000 0.671 546 G HN 0.373 nan 8.290 nan 0.000 0.512 547 Y N 1.003 121.296 120.300 -0.011 0.000 2.377 547 Y HA 0.549 5.100 4.550 0.001 0.000 0.330 547 Y C 0.805 176.732 175.900 0.044 0.000 1.108 547 Y CA 0.513 58.631 58.100 0.029 0.000 1.308 547 Y CB 1.392 39.863 38.460 0.020 0.000 1.216 547 Y HN 0.506 nan 8.280 nan 0.000 0.518 548 A N 4.625 127.564 122.820 0.197 0.000 2.374 548 A HA 0.919 5.239 4.320 0.001 0.000 0.317 548 A C -0.865 176.803 177.584 0.140 0.000 1.094 548 A CA -0.825 51.294 52.037 0.138 0.000 0.765 548 A CB 1.481 20.525 19.000 0.073 0.000 1.268 548 A HN 0.790 nan 8.150 nan 0.000 0.438 549 K N 0.270 120.728 120.400 0.097 0.000 2.615 549 K HA 0.664 4.984 4.320 0.001 0.000 0.291 549 K C -1.208 175.424 176.600 0.053 0.000 1.017 549 K CA -0.984 55.352 56.287 0.082 0.000 0.882 549 K CB 1.371 33.930 32.500 0.098 0.000 1.522 549 K HN 0.928 nan 8.250 nan 0.000 0.412 550 R N 0.750 121.277 120.500 0.043 0.000 2.807 550 R HA 0.488 4.829 4.340 0.001 0.000 0.276 550 R C -1.272 175.052 176.300 0.040 0.000 0.979 550 R CA -0.958 55.158 56.100 0.027 0.000 0.928 550 R CB 2.260 32.566 30.300 0.010 0.000 1.191 550 R HN 0.742 nan 8.270 nan 0.000 0.471 551 Q N 1.833 121.652 119.800 0.032 0.000 2.320 551 Q HA 0.377 4.718 4.340 0.001 0.000 0.272 551 Q C -2.744 173.283 176.000 0.046 0.000 1.023 551 Q CA -2.263 53.575 55.803 0.058 0.000 0.855 551 Q CB 3.230 32.038 28.738 0.117 0.000 1.367 551 Q HN 0.446 nan 8.270 nan 0.000 0.406 552 P HA -0.109 nan 4.420 nan 0.000 0.264 552 P C 0.345 177.686 177.300 0.069 0.000 1.183 552 P CA 0.198 63.323 63.100 0.041 0.000 0.763 552 P CB 0.732 32.455 31.700 0.038 0.000 0.807 553 V N 3.314 123.260 119.914 0.054 0.000 2.515 553 V HA -0.221 3.900 4.120 0.001 0.000 0.250 553 V C 1.951 178.119 176.094 0.124 0.000 1.058 553 V CA 2.685 65.037 62.300 0.087 0.000 1.064 553 V CB -1.029 30.818 31.823 0.040 0.000 0.675 553 V HN 0.705 nan 8.190 nan 0.000 0.461 554 S N 0.682 116.430 115.700 0.079 0.000 2.382 554 S HA -0.088 4.383 4.470 0.001 0.000 0.228 554 S C 2.102 176.743 174.600 0.068 0.000 1.027 554 S CA 1.352 59.592 58.200 0.066 0.000 0.991 554 S CB -0.655 62.570 63.200 0.041 0.000 0.823 554 S HN 0.822 nan 8.310 nan 0.000 0.469 555 A N 0.646 123.512 122.820 0.078 0.000 1.929 555 A HA 0.054 4.374 4.320 0.001 0.000 0.216 555 A C 2.038 179.672 177.584 0.082 0.000 1.176 555 A CA 1.252 53.328 52.037 0.065 0.000 0.628 555 A CB -1.162 17.875 19.000 0.061 0.000 0.816 555 A HN 0.644 nan 8.150 nan 0.000 0.444 556 Y N 0.635 120.939 120.300 0.007 0.000 2.181 556 Y HA -0.193 4.358 4.550 0.001 0.000 0.288 556 Y C 2.499 178.401 175.900 0.003 0.000 1.146 556 Y CA 2.019 60.123 58.100 0.006 0.000 1.164 556 Y CB -0.154 38.311 38.460 0.008 0.000 0.982 556 Y HN 0.224 nan 8.280 nan 0.000 0.515 557 R N -0.229 120.335 120.500 0.106 0.000 2.092 557 R HA -0.095 4.246 4.340 0.001 0.000 0.231 557 R C 2.389 178.656 176.300 -0.054 0.000 1.119 557 R CA 1.051 57.161 56.100 0.016 0.000 0.970 557 R CB -0.503 29.840 30.300 0.072 0.000 0.864 557 R HN 0.426 nan 8.270 nan 0.000 0.440 558 A N 1.506 124.308 122.820 -0.030 0.000 2.016 558 A HA -0.113 4.208 4.320 0.001 0.000 0.217 558 A C 1.007 178.555 177.584 -0.059 0.000 1.162 558 A CA 0.481 52.499 52.037 -0.032 0.000 0.662 558 A CB -0.048 18.947 19.000 -0.008 0.000 0.812 558 A HN 0.412 nan 8.150 nan 0.000 0.450 559 Q N -0.115 119.629 119.800 -0.094 0.000 2.571 559 Q HA 0.570 4.911 4.340 0.001 0.000 0.243 559 Q C -0.320 175.590 176.000 -0.150 0.000 1.055 559 Q CA -0.736 55.009 55.803 -0.096 0.000 0.815 559 Q CB 0.942 29.641 28.738 -0.064 0.000 1.151 559 Q HN 0.426 nan 8.270 nan 0.000 0.519 568 A N 0.667 123.485 122.820 -0.004 0.000 3.384 568 A HA 0.087 4.407 4.320 0.001 0.000 0.260 568 A C 0.820 178.375 177.584 -0.048 0.000 1.168 568 A CA 1.520 53.540 52.037 -0.028 0.000 1.253 568 A CB -2.755 16.221 19.000 -0.040 0.000 1.122 568 A HN 1.971 nan 8.150 nan 0.000 0.934 569 A N 0.857 123.652 122.820 -0.042 0.000 2.322 569 A HA 0.674 4.994 4.320 0.001 0.000 0.269 569 A C 0.949 178.524 177.584 -0.014 0.000 1.094 569 A CA 0.714 52.724 52.037 -0.046 0.000 0.807 569 A CB 0.087 19.068 19.000 -0.032 0.000 1.047 569 A HN 2.055 nan 8.150 nan 0.000 0.487 570 S N 1.214 116.905 115.700 -0.015 0.000 2.573 570 S HA 0.078 4.549 4.470 0.001 0.000 0.277 570 S C 1.083 175.692 174.600 0.015 0.000 1.346 570 S CA 0.426 58.626 58.200 -0.001 0.000 1.034 570 S CB 0.294 63.492 63.200 -0.003 0.000 0.879 570 S HN 0.689 nan 8.310 nan 0.000 0.528 571 T N 2.257 116.821 114.554 0.017 0.000 2.737 571 T HA -0.185 4.165 4.350 0.001 0.000 0.269 571 T C 1.749 176.469 174.700 0.033 0.000 1.040 571 T CA 1.987 64.102 62.100 0.025 0.000 1.142 571 T CB -0.530 68.347 68.868 0.014 0.000 0.861 571 T HN 0.927 nan 8.240 nan 0.000 0.456 572 K N 1.545 121.960 120.400 0.025 0.000 2.280 572 K HA -0.079 4.242 4.320 0.001 0.000 0.202 572 K C 1.743 178.367 176.600 0.041 0.000 1.047 572 K CA 1.454 57.758 56.287 0.028 0.000 0.942 572 K CB -0.176 32.336 32.500 0.019 0.000 0.739 572 K HN 0.353 nan 8.250 nan 0.000 0.457 573 E N 1.239 121.465 120.200 0.044 0.000 2.427 573 E HA -0.073 4.277 4.350 0.001 0.000 0.196 573 E C -0.472 176.184 176.600 0.094 0.000 1.028 573 E CA 0.210 56.645 56.400 0.057 0.000 0.864 573 E CB -0.036 29.687 29.700 0.038 0.000 0.813 573 E HN 0.343 nan 8.360 nan 0.000 0.514 574 E N 1.649 121.912 120.200 0.106 0.000 2.238 574 E HA -0.217 4.133 4.350 0.001 0.000 0.219 574 E C -0.557 176.202 176.600 0.266 0.000 1.275 574 E CA 0.350 56.851 56.400 0.169 0.000 0.714 574 E CB -0.837 28.954 29.700 0.151 0.000 1.154 574 E HN 0.178 nan 8.360 nan 0.000 0.363 575 D N -0.229 120.290 120.400 0.197 0.000 2.217 575 D HA 0.622 5.262 4.640 0.001 0.000 0.248 575 D C -0.441 175.992 176.300 0.221 0.000 1.008 575 D CA -0.378 53.698 54.000 0.127 0.000 0.914 575 D CB 0.716 41.552 40.800 0.060 0.000 1.182 575 D HN 0.083 nan 8.370 nan 0.000 0.451 576 F N 0.279 120.284 119.950 0.091 0.000 2.741 576 F HA 0.470 4.997 4.527 0.001 0.000 0.313 576 F C -1.156 174.679 175.800 0.058 0.000 1.153 576 F CA -1.324 56.704 58.000 0.045 0.000 0.931 576 F CB 0.567 39.570 39.000 0.006 0.000 1.335 576 F HN -0.020 nan 8.300 nan 0.000 0.460 577 I N 2.295 122.974 120.570 0.181 0.000 2.416 577 I HA 0.177 4.348 4.170 0.001 0.000 0.288 577 I C 0.129 176.314 176.117 0.114 0.000 1.051 577 I CA -0.258 61.084 61.300 0.069 0.000 1.375 577 I CB 0.615 38.654 38.000 0.064 0.000 1.407 577 I HN 0.819 nan 8.210 nan 0.000 0.516 578 D N 4.139 124.534 120.400 -0.009 0.000 2.527 578 D HA 0.101 4.741 4.640 0.001 0.000 0.224 578 D C 0.045 176.278 176.300 -0.111 0.000 1.217 578 D CA -0.068 53.953 54.000 0.036 0.000 0.819 578 D CB 0.566 41.452 40.800 0.143 0.000 1.061 578 D HN 0.315 nan 8.370 nan 0.000 0.515 579 Q N 0.475 120.114 119.800 -0.267 0.000 2.309 579 Q HA 0.483 4.824 4.340 0.001 0.000 0.273 579 Q C -1.435 174.108 176.000 -0.762 0.000 1.040 579 Q CA -0.570 54.859 55.803 -0.623 0.000 0.834 579 Q CB 3.188 31.417 28.738 -0.847 0.000 1.345 579 Q HN 0.269 nan 8.270 nan 0.000 0.414 580 L N 2.008 122.682 121.223 -0.915 0.000 2.516 580 L HA 0.637 4.977 4.340 0.001 0.000 0.267 580 L C -1.831 174.669 176.870 -0.617 0.000 0.957 580 L CA -0.322 54.145 54.840 -0.623 0.000 0.860 580 L CB 1.240 43.099 42.059 -0.335 0.000 1.265 580 L HN 0.556 nan 8.230 nan 0.000 0.403 581 W N 5.564 126.806 121.300 -0.097 0.000 2.819 581 W HA 0.397 5.057 4.660 0.001 0.000 0.337 581 W C -1.046 175.408 176.519 -0.108 0.000 1.077 581 W CA -1.030 56.263 57.345 -0.088 0.000 1.226 581 W CB 2.185 31.601 29.460 -0.075 0.000 1.419 581 W HN 0.258 nan 8.180 nan 0.000 0.502 582 L N 4.740 126.041 121.223 0.130 0.000 2.257 582 L HA 0.585 4.926 4.340 0.001 0.000 0.290 582 L C -0.243 176.656 176.870 0.050 0.000 1.044 582 L CA -0.398 54.468 54.840 0.043 0.000 0.810 582 L CB 0.461 42.525 42.059 0.008 0.000 1.193 582 L HN 0.217 nan 8.230 nan 0.000 0.425 583 V N 1.826 121.755 119.914 0.026 0.000 3.181 583 V HA 0.607 4.728 4.120 0.001 0.000 0.308 583 V C -0.553 175.536 176.094 -0.008 0.000 1.214 583 V CA -1.064 61.237 62.300 0.002 0.000 1.053 583 V CB 1.759 33.569 31.823 -0.022 0.000 1.069 583 V HN 0.772 nan 8.190 nan 0.000 0.441 584 N N 1.183 119.876 118.700 -0.010 0.000 2.514 584 N HA 0.113 4.853 4.740 0.001 0.000 0.277 584 N C 1.365 176.857 175.510 -0.030 0.000 1.126 584 N CA 0.605 53.652 53.050 -0.006 0.000 0.978 584 N CB 2.020 40.525 38.487 0.030 0.000 1.106 584 N HN 1.130 nan 8.380 nan 0.000 0.461 585 T N 0.712 115.214 114.554 -0.085 0.000 2.946 585 T HA -0.132 4.219 4.350 0.001 0.000 0.271 585 T C 1.087 175.718 174.700 -0.115 0.000 1.104 585 T CA 1.210 63.236 62.100 -0.122 0.000 1.114 585 T CB -0.291 68.466 68.868 -0.185 0.000 0.867 585 T HN 0.562 nan 8.240 nan 0.000 0.513 586 H N 0.743 119.836 119.070 0.040 0.000 2.539 586 H HA 0.285 4.841 4.556 0.001 0.000 0.267 586 H C 0.276 175.623 175.328 0.031 0.000 0.982 586 H CA -0.129 55.953 56.048 0.057 0.000 1.146 586 H CB -0.096 29.681 29.762 0.026 0.000 1.382 586 H HN 0.482 nan 8.280 nan 0.000 0.577 587 D N 0.892 121.341 120.400 0.081 0.000 2.369 587 D HA 0.103 4.744 4.640 0.001 0.000 0.241 587 D C 0.423 176.710 176.300 -0.023 0.000 1.271 587 D CA 0.560 54.559 54.000 -0.002 0.000 0.942 587 D CB 0.841 41.604 40.800 -0.062 0.000 1.129 587 D HN -0.021 nan 8.370 nan 0.000 0.476 588 T N 0.335 114.848 114.554 -0.069 0.000 2.876 588 T HA 0.457 4.807 4.350 0.001 0.000 0.289 588 T C -0.269 174.331 174.700 -0.168 0.000 1.014 588 T CA -0.657 61.411 62.100 -0.054 0.000 0.986 588 T CB 0.843 69.771 68.868 0.100 0.000 1.021 588 T HN 0.076 nan 8.240 nan 0.000 0.458 589 L N 3.400 124.491 121.223 -0.220 0.000 2.261 589 L HA 0.428 4.768 4.340 0.001 0.000 0.289 589 L C -0.476 176.227 176.870 -0.278 0.000 1.059 589 L CA -0.882 53.763 54.840 -0.324 0.000 0.816 589 L CB 0.651 42.481 42.059 -0.382 0.000 1.191 589 L HN 0.333 nan 8.230 nan 0.000 0.431 590 L N 4.086 125.128 121.223 -0.301 0.000 2.283 590 L HA 0.315 4.655 4.340 0.001 0.000 0.287 590 L C 0.031 176.665 176.870 -0.395 0.000 1.073 590 L CA 0.647 55.228 54.840 -0.432 0.000 0.822 590 L CB 1.027 42.876 42.059 -0.350 0.000 1.186 590 L HN 0.483 nan 8.230 nan 0.000 0.436 591 T N 5.736 119.998 114.554 -0.486 0.000 2.786 591 T HA 0.511 4.862 4.350 0.001 0.000 0.283 591 T C -0.559 173.936 174.700 -0.342 0.000 0.992 591 T CA -0.108 61.853 62.100 -0.233 0.000 0.954 591 T CB 0.348 69.153 68.868 -0.104 0.000 0.934 591 T HN 0.154 nan 8.240 nan 0.000 0.440 592 F N 2.118 122.038 119.950 -0.050 0.000 2.450 592 F HA 0.581 5.108 4.527 0.001 0.000 0.332 592 F C 1.264 177.093 175.800 0.049 0.000 1.093 592 F CA -0.847 57.145 58.000 -0.015 0.000 1.003 592 F CB 1.716 40.680 39.000 -0.059 0.000 1.151 592 F HN 0.501 nan 8.300 nan 0.000 0.474 593 T N -2.453 112.244 114.554 0.239 0.000 2.949 593 T HA 0.280 4.630 4.350 0.001 0.000 0.287 593 T C 0.944 175.736 174.700 0.154 0.000 1.034 593 T CA -0.224 61.985 62.100 0.182 0.000 1.018 593 T CB 1.488 70.473 68.868 0.195 0.000 1.135 593 T HN 0.588 nan 8.240 nan 0.000 0.532 594 S N 0.340 116.107 115.700 0.111 0.000 2.474 594 S HA -0.085 4.385 4.470 0.001 0.000 0.235 594 S C 1.790 176.441 174.600 0.085 0.000 0.997 594 S CA 0.793 59.046 58.200 0.088 0.000 0.949 594 S CB -0.809 62.430 63.200 0.065 0.000 0.766 594 S HN 1.032 nan 8.310 nan 0.000 0.517 595 S N 0.217 115.974 115.700 0.095 0.000 2.614 595 S HA 0.510 4.980 4.470 0.001 0.000 0.230 595 S C 1.302 175.957 174.600 0.091 0.000 0.952 595 S CA 0.226 58.477 58.200 0.084 0.000 0.949 595 S CB -0.480 62.768 63.200 0.080 0.000 0.786 595 S HN 1.378 nan 8.310 nan 0.000 0.478 596 G N 1.038 109.906 108.800 0.114 0.000 2.141 596 G HA2 -0.189 3.771 3.960 0.001 0.000 0.242 596 G HA3 -0.189 3.771 3.960 0.001 0.000 0.242 596 G C -0.097 174.875 174.900 0.120 0.000 0.982 596 G CA 0.000 45.174 45.100 0.124 0.000 0.662 596 G HN 0.508 nan 8.290 nan 0.000 0.527 597 K N -0.236 120.224 120.400 0.099 0.000 2.106 597 K HA 0.801 5.121 4.320 0.001 0.000 0.246 597 K C -0.204 176.311 176.600 -0.141 0.000 0.987 597 K CA -0.789 55.483 56.287 -0.025 0.000 0.904 597 K CB 2.430 34.922 32.500 -0.014 0.000 1.071 597 K HN 0.539 nan 8.250 nan 0.000 0.453 598 V N 2.347 121.987 119.914 -0.457 0.000 2.789 598 V HA 0.623 4.744 4.120 0.001 0.000 0.311 598 V C -1.709 173.791 176.094 -0.990 0.000 1.073 598 V CA -0.726 61.101 62.300 -0.789 0.000 0.921 598 V CB 1.169 32.434 31.823 -0.930 0.000 1.009 598 V HN 0.600 nan 8.190 nan 0.000 0.426 599 F N 4.273 123.857 119.950 -0.609 0.000 2.593 599 F HA 0.626 5.153 4.527 0.000 0.000 0.320 599 F C -0.461 175.088 175.800 -0.418 0.000 1.060 599 F CA -0.670 57.163 58.000 -0.278 0.000 0.940 599 F CB 2.015 40.977 39.000 -0.062 0.000 1.268 599 F HN 0.395 nan 8.300 nan 0.000 0.475 600 W N 4.332 125.693 121.300 0.102 0.000 2.318 600 W HA 0.477 5.137 4.660 0.000 0.000 0.315 600 W C -1.147 175.375 176.519 0.004 0.000 1.033 600 W CA -0.615 56.747 57.345 0.028 0.000 1.275 600 W CB 1.655 31.141 29.460 0.043 0.000 1.250 600 W HN 0.175 nan 8.180 nan 0.000 0.421 601 L N 7.122 128.374 121.223 0.049 0.000 2.283 601 L HA 0.361 4.701 4.340 0.001 0.000 0.281 601 L C -2.141 174.606 176.870 -0.204 0.000 1.033 601 L CA -1.874 52.881 54.840 -0.141 0.000 0.848 601 L CB 1.380 43.264 42.059 -0.292 0.000 1.226 601 L HN -0.039 nan 8.230 nan 0.000 0.429 602 P HA -0.016 nan 4.420 nan 0.000 0.267 602 P C 0.992 178.082 177.300 -0.350 0.000 1.209 602 P CA -0.148 62.818 63.100 -0.223 0.000 0.763 602 P CB 1.133 32.636 31.700 -0.328 0.000 0.816 603 V N 3.315 123.100 119.914 -0.215 0.000 2.392 603 V HA -0.292 3.828 4.120 0.001 0.000 0.249 603 V C 2.192 178.188 176.094 -0.163 0.000 1.059 603 V CA 2.582 64.765 62.300 -0.194 0.000 1.051 603 V CB -1.665 30.092 31.823 -0.110 0.000 0.658 603 V HN 0.771 nan 8.190 nan 0.000 0.455 604 H N 0.215 119.236 119.070 -0.081 0.000 2.456 604 H HA -0.159 4.397 4.556 0.001 0.000 0.296 604 H C 1.989 177.309 175.328 -0.012 0.000 1.079 604 H CA 1.784 57.801 56.048 -0.051 0.000 1.322 604 H CB -0.548 29.190 29.762 -0.040 0.000 1.388 604 H HN 0.481 nan 8.280 nan 0.000 0.538 605 Q N 0.499 120.045 119.800 -0.424 0.000 2.369 605 Q HA 0.088 4.428 4.340 0.001 0.000 0.206 605 Q C 0.304 176.314 176.000 0.016 0.000 0.963 605 Q CA 0.175 55.920 55.803 -0.097 0.000 0.894 605 Q CB 0.160 28.865 28.738 -0.055 0.000 0.965 605 Q HN 0.485 nan 8.270 nan 0.000 0.475 606 L N 2.938 124.049 121.223 -0.186 0.000 2.461 606 L HA 0.122 4.463 4.340 0.001 0.000 0.272 606 L C -1.959 174.951 176.870 0.067 0.000 1.197 606 L CA -1.730 53.039 54.840 -0.118 0.000 0.836 606 L CB -0.129 41.813 42.059 -0.195 0.000 1.105 606 L HN -0.031 nan 8.230 nan 0.000 0.477 607 P HA 0.130 nan 4.420 nan 0.000 0.278 607 P C -1.144 176.208 177.300 0.086 0.000 1.238 607 P CA -0.535 62.641 63.100 0.127 0.000 0.794 607 P CB 0.672 32.460 31.700 0.147 0.000 0.955 608 E N 0.804 121.048 120.200 0.073 0.000 2.316 608 E HA 0.512 4.863 4.350 0.001 0.000 0.275 608 E C -0.292 176.345 176.600 0.062 0.000 1.029 608 E CA -0.293 56.143 56.400 0.060 0.000 0.871 608 E CB 0.681 30.412 29.700 0.051 0.000 1.022 608 E HN 0.513 nan 8.360 nan 0.000 0.418 609 A N 2.351 125.209 122.820 0.063 0.000 2.594 609 A HA 0.621 4.941 4.320 0.001 0.000 0.296 609 A C -0.114 177.509 177.584 0.066 0.000 1.061 609 A CA -0.375 51.698 52.037 0.059 0.000 0.689 609 A CB 1.408 20.444 19.000 0.060 0.000 1.280 609 A HN 0.616 nan 8.150 nan 0.000 0.406 610 G N -0.120 108.713 108.800 0.055 0.000 2.508 610 G HA2 0.444 4.404 3.960 0.001 0.000 0.278 610 G HA3 0.444 4.404 3.960 0.001 0.000 0.278 610 G C 1.212 176.145 174.900 0.056 0.000 1.389 610 G CA 0.531 45.666 45.100 0.058 0.000 1.050 610 G HN 1.796 nan 8.290 nan 0.000 0.522 611 S N -1.622 114.102 115.700 0.040 0.000 2.547 611 S HA -0.086 4.385 4.470 0.001 0.000 0.235 611 S C 1.286 175.894 174.600 0.012 0.000 0.980 611 S CA 1.090 59.308 58.200 0.029 0.000 0.941 611 S CB -0.300 62.898 63.200 -0.003 0.000 0.763 611 S HN 0.557 nan 8.310 nan 0.000 0.532 612 N N 1.290 119.995 118.700 0.008 0.000 2.322 612 N HA 0.474 5.214 4.740 0.001 0.000 0.194 612 N C -0.023 175.482 175.510 -0.007 0.000 1.126 612 N CA 0.292 53.341 53.050 -0.002 0.000 0.845 612 N CB 0.538 39.023 38.487 -0.003 0.000 0.976 612 N HN 0.528 nan 8.380 nan 0.000 0.475 613 A N -0.151 122.669 122.820 -0.001 0.000 2.515 613 A HA 0.494 4.815 4.320 0.001 0.000 0.296 613 A C 0.378 177.950 177.584 -0.019 0.000 1.094 613 A CA -0.691 51.340 52.037 -0.011 0.000 0.718 613 A CB 1.529 20.534 19.000 0.009 0.000 1.307 613 A HN 0.061 nan 8.150 nan 0.000 0.408 614 R N 0.334 120.795 120.500 -0.065 0.000 2.140 614 R HA 0.343 4.684 4.340 0.001 0.000 0.213 614 R C 1.218 177.538 176.300 0.033 0.000 1.059 614 R CA 1.191 57.212 56.100 -0.132 0.000 1.000 614 R CB 0.080 30.109 30.300 -0.451 0.000 0.910 614 R HN 1.559 nan 8.270 nan 0.000 0.455 615 G N 0.735 109.590 108.800 0.092 0.000 2.512 615 G HA2 -0.200 3.760 3.960 0.001 0.000 0.210 615 G HA3 -0.200 3.760 3.960 0.001 0.000 0.210 615 G C -1.035 174.050 174.900 0.309 0.000 1.295 615 G CA -0.740 44.473 45.100 0.188 0.000 0.934 615 G HN 0.105 nan 8.290 nan 0.000 0.554 616 R N 0.301 121.007 120.500 0.343 0.000 2.711 616 R HA 0.553 4.894 4.340 0.001 0.000 0.284 616 R C -2.687 173.759 176.300 0.243 0.000 0.968 616 R CA -1.763 54.532 56.100 0.326 0.000 0.924 616 R CB 1.645 32.137 30.300 0.320 0.000 1.162 616 R HN 0.320 nan 8.270 nan 0.000 0.465 617 P HA 0.079 nan 4.420 nan 0.000 0.264 617 P C 0.937 178.286 177.300 0.082 0.000 1.193 617 P CA 0.150 63.123 63.100 -0.212 0.000 0.763 617 P CB 0.524 32.051 31.700 -0.287 0.000 0.810 618 I N 4.119 124.734 120.570 0.074 0.000 2.423 618 I HA -0.204 3.967 4.170 0.001 0.000 0.254 618 I C 1.589 177.832 176.117 0.210 0.000 1.151 618 I CA 1.278 62.705 61.300 0.212 0.000 1.421 618 I CB 0.007 38.048 38.000 0.069 0.000 1.079 618 I HN 0.370 nan 8.210 nan 0.000 0.431 619 I N -2.051 118.534 120.570 0.026 0.000 3.176 619 I HA -0.123 4.047 4.170 0.001 0.000 0.275 619 I C 1.489 177.553 176.117 -0.090 0.000 1.298 619 I CA 0.796 62.069 61.300 -0.045 0.000 1.445 619 I CB -0.699 37.244 38.000 -0.095 0.000 1.075 619 I HN 0.096 nan 8.210 nan 0.000 0.482 620 N N 1.168 119.794 118.700 -0.123 0.000 2.348 620 N HA -0.156 4.585 4.740 0.001 0.000 0.185 620 N C 1.131 176.343 175.510 -0.496 0.000 1.019 620 N CA 1.385 54.199 53.050 -0.393 0.000 0.880 620 N CB -0.171 37.876 38.487 -0.733 0.000 0.965 620 N HN 0.655 nan 8.380 nan 0.000 0.437 621 W N -0.545 120.683 121.300 -0.120 0.000 2.998 621 W HA 0.337 4.998 4.660 0.001 0.000 0.336 621 W C -0.385 175.986 176.519 -0.247 0.000 1.112 621 W CA -0.272 56.997 57.345 -0.126 0.000 1.682 621 W CB 0.943 30.352 29.460 -0.085 0.000 1.065 621 W HN -0.149 nan 8.180 nan 0.000 0.570 622 I N 2.737 123.226 120.570 -0.135 0.000 2.405 622 I HA 0.261 4.432 4.170 0.001 0.000 0.280 622 I C -2.390 173.447 176.117 -0.467 0.000 1.027 622 I CA -2.639 58.364 61.300 -0.495 0.000 1.161 622 I CB 0.382 38.169 38.000 -0.355 0.000 1.300 622 I HN -0.444 nan 8.210 nan 0.000 0.463 623 P HA 0.309 nan 4.420 nan 0.000 0.271 623 P C -0.689 176.487 177.300 -0.206 0.000 1.216 623 P CA -0.342 62.602 63.100 -0.260 0.000 0.771 623 P CB 1.102 32.725 31.700 -0.128 0.000 0.864 624 L N 3.132 124.294 121.223 -0.101 0.000 2.409 624 L HA 0.296 4.636 4.340 0.001 0.000 0.272 624 L C 0.281 177.145 176.870 -0.010 0.000 0.980 624 L CA -0.677 54.134 54.840 -0.048 0.000 0.826 624 L CB 1.349 43.369 42.059 -0.064 0.000 1.268 624 L HN 0.323 nan 8.230 nan 0.000 0.407 625 E N 1.082 121.296 120.200 0.024 0.000 2.425 625 E HA 0.020 4.371 4.350 0.001 0.000 0.258 625 E C -0.029 176.578 176.600 0.012 0.000 1.151 625 E CA -0.185 56.229 56.400 0.024 0.000 0.958 625 E CB 0.505 30.228 29.700 0.039 0.000 0.968 625 E HN 0.504 nan 8.360 nan 0.000 0.451 626 S N -0.041 115.664 115.700 0.010 0.000 2.544 626 S HA 0.207 4.677 4.470 0.001 0.000 0.290 626 S C 1.223 175.829 174.600 0.010 0.000 1.276 626 S CA 0.879 59.083 58.200 0.006 0.000 1.075 626 S CB -0.428 62.776 63.200 0.006 0.000 0.849 626 S HN 0.707 nan 8.310 nan 0.000 0.494 627 G N 3.222 112.026 108.800 0.006 0.000 2.189 627 G HA2 -0.288 3.672 3.960 0.001 0.000 0.267 627 G HA3 -0.288 3.672 3.960 0.001 0.000 0.267 627 G C 0.015 174.925 174.900 0.016 0.000 0.975 627 G CA 0.600 45.706 45.100 0.011 0.000 0.644 627 G HN 0.814 nan 8.290 nan 0.000 0.537 628 E N 0.457 120.668 120.200 0.019 0.000 2.373 628 E HA 0.521 4.871 4.350 0.001 0.000 0.267 628 E C 0.615 177.227 176.600 0.020 0.000 1.032 628 E CA -0.470 55.948 56.400 0.030 0.000 0.889 628 E CB 0.360 30.085 29.700 0.042 0.000 0.984 628 E HN 0.487 nan 8.360 nan 0.000 0.425 629 R N 1.837 122.356 120.500 0.031 0.000 2.778 629 R HA 0.374 4.715 4.340 0.001 0.000 0.277 629 R C -1.010 175.314 176.300 0.039 0.000 0.977 629 R CA -0.989 55.124 56.100 0.022 0.000 0.950 629 R CB 1.842 32.154 30.300 0.020 0.000 1.165 629 R HN 0.290 nan 8.270 nan 0.000 0.474 630 V N 3.160 123.087 119.914 0.023 0.000 2.485 630 V HA -0.042 4.079 4.120 0.001 0.000 0.287 630 V C 0.625 176.756 176.094 0.062 0.000 1.022 630 V CA 0.521 62.847 62.300 0.044 0.000 1.067 630 V CB 1.172 33.006 31.823 0.018 0.000 0.967 630 V HN 0.743 nan 8.190 nan 0.000 0.479 631 Q N 3.148 123.008 119.800 0.099 0.000 2.402 631 Q HA 0.444 4.784 4.340 0.001 0.000 0.231 631 Q C 0.452 176.512 176.000 0.100 0.000 0.888 631 Q CA 0.813 56.671 55.803 0.093 0.000 0.938 631 Q CB 1.310 30.105 28.738 0.096 0.000 1.086 631 Q HN 0.879 nan 8.270 nan 0.000 0.543 632 A N -0.278 122.629 122.820 0.144 0.000 2.594 632 A HA 0.626 4.946 4.320 0.001 0.000 0.296 632 A C -1.461 176.235 177.584 0.187 0.000 1.061 632 A CA -0.477 51.646 52.037 0.143 0.000 0.689 632 A CB 1.585 20.613 19.000 0.046 0.000 1.280 632 A HN -0.096 nan 8.150 nan 0.000 0.406 633 V N 2.279 122.277 119.914 0.140 0.000 2.482 633 V HA 0.488 4.609 4.120 0.001 0.000 0.295 633 V C -0.845 175.174 176.094 -0.124 0.000 1.026 633 V CA -0.165 62.136 62.300 0.002 0.000 0.856 633 V CB 1.248 33.080 31.823 0.015 0.000 1.001 633 V HN 0.704 nan 8.190 nan 0.000 0.424 634 L N 6.981 128.099 121.223 -0.174 0.000 2.342 634 L HA 0.522 4.863 4.340 0.001 0.000 0.276 634 L C -2.671 173.978 176.870 -0.369 0.000 0.997 634 L CA -1.739 52.967 54.840 -0.224 0.000 0.838 634 L CB 2.321 44.340 42.059 -0.067 0.000 1.224 634 L HN 0.376 nan 8.230 nan 0.000 0.416 635 P HA 0.201 nan 4.420 nan 0.000 0.276 635 P C -0.804 176.319 177.300 -0.296 0.000 1.230 635 P CA -0.131 62.679 63.100 -0.482 0.000 0.776 635 P CB 1.513 32.864 31.700 -0.582 0.000 0.888 636 V N 4.973 124.728 119.914 -0.266 0.000 2.733 636 V HA 0.308 4.428 4.120 0.001 0.000 0.306 636 V C 0.849 176.777 176.094 -0.277 0.000 1.084 636 V CA -0.392 61.733 62.300 -0.291 0.000 0.905 636 V CB 2.361 33.976 31.823 -0.347 0.000 1.010 636 V HN 0.513 nan 8.190 nan 0.000 0.424 637 R N 2.101 122.442 120.500 -0.266 0.000 2.102 637 R HA 0.306 4.647 4.340 0.001 0.000 0.208 637 R C -0.437 175.715 176.300 -0.246 0.000 1.131 637 R CA 0.273 56.260 56.100 -0.189 0.000 1.054 637 R CB 0.617 30.850 30.300 -0.112 0.000 0.954 637 R HN 0.710 nan 8.270 nan 0.000 0.465 638 E N -0.243 119.781 120.200 -0.293 0.000 2.312 638 E HA 0.243 4.593 4.350 0.001 0.000 0.267 638 E C -1.424 174.948 176.600 -0.380 0.000 0.894 638 E CA -0.606 55.651 56.400 -0.238 0.000 0.773 638 E CB 1.094 30.734 29.700 -0.100 0.000 1.241 638 E HN 0.059 nan 8.360 nan 0.000 0.432 639 Y N 1.140 121.418 120.300 -0.037 0.000 2.817 639 Y HA 0.449 5.000 4.550 0.001 0.000 0.339 639 Y C 0.503 176.377 175.900 -0.043 0.000 1.281 639 Y CA -0.794 57.288 58.100 -0.030 0.000 1.564 639 Y CB -0.164 38.274 38.460 -0.038 0.000 1.628 639 Y HN 0.576 nan 8.280 nan 0.000 0.489 640 A N 0.404 123.231 122.820 0.012 0.000 2.366 640 A HA 0.075 4.396 4.320 0.001 0.000 0.250 640 A C 0.917 178.481 177.584 -0.035 0.000 1.099 640 A CA -0.192 51.836 52.037 -0.014 0.000 0.794 640 A CB 0.408 19.383 19.000 -0.043 0.000 1.056 640 A HN 0.597 nan 8.150 nan 0.000 0.499 641 D N -0.195 120.180 120.400 -0.042 0.000 2.123 641 D HA -0.071 4.569 4.640 0.001 0.000 0.200 641 D C 0.890 177.105 176.300 -0.142 0.000 0.976 641 D CA 1.645 55.609 54.000 -0.059 0.000 0.831 641 D CB -0.252 40.536 40.800 -0.020 0.000 0.974 641 D HN 0.680 nan 8.370 nan 0.000 0.469 642 N N 0.253 118.877 118.700 -0.127 0.000 2.346 642 N HA 0.120 4.860 4.740 0.001 0.000 0.225 642 N C -0.283 175.064 175.510 -0.270 0.000 1.144 642 N CA -0.122 52.837 53.050 -0.152 0.000 0.837 642 N CB 0.587 39.062 38.487 -0.020 0.000 1.069 642 N HN -0.043 nan 8.380 nan 0.000 0.487 643 R N 0.185 120.438 120.500 -0.411 0.000 2.803 643 R HA 0.440 4.780 4.340 0.001 0.000 0.276 643 R C -1.406 174.568 176.300 -0.544 0.000 0.978 643 R CA -0.525 55.376 56.100 -0.331 0.000 0.939 643 R CB 1.541 31.768 30.300 -0.123 0.000 1.179 643 R HN 0.051 nan 8.270 nan 0.000 0.472 644 Y N -0.653 119.700 120.300 0.088 0.000 2.534 644 Y HA 0.334 4.885 4.550 0.001 0.000 0.345 644 Y C -0.327 175.627 175.900 0.089 0.000 1.031 644 Y CA -1.051 57.121 58.100 0.119 0.000 1.022 644 Y CB 2.173 40.718 38.460 0.142 0.000 1.292 644 Y HN 0.132 nan 8.280 nan 0.000 0.459 645 V N 3.581 123.648 119.914 0.255 0.000 2.370 645 V HA 0.266 4.386 4.120 0.001 0.000 0.279 645 V C -0.835 175.328 176.094 0.115 0.000 1.029 645 V CA -0.638 61.703 62.300 0.068 0.000 0.870 645 V CB 0.883 32.639 31.823 -0.111 0.000 0.984 645 V HN 0.603 nan 8.190 nan 0.000 0.451 646 F N 6.008 125.925 119.950 -0.055 0.000 2.427 646 F HA 0.727 5.255 4.527 0.001 0.000 0.346 646 F C -0.015 175.725 175.800 -0.100 0.000 1.120 646 F CA -0.522 57.457 58.000 -0.036 0.000 1.033 646 F CB 1.465 40.451 39.000 -0.023 0.000 1.126 646 F HN 0.371 nan 8.300 nan 0.000 0.462 647 M N 5.335 124.708 119.600 -0.378 0.000 2.456 647 M HA 0.703 5.183 4.480 0.001 0.000 0.324 647 M C -0.976 175.242 176.300 -0.136 0.000 1.124 647 M CA -0.700 54.477 55.300 -0.204 0.000 0.959 647 M CB 2.219 34.709 32.600 -0.182 0.000 1.692 647 M HN 0.642 nan 8.290 nan 0.000 0.444 648 A N 1.517 124.342 122.820 0.007 0.000 2.414 648 A HA 0.877 5.198 4.320 0.001 0.000 0.306 648 A C -0.815 176.797 177.584 0.046 0.000 1.054 648 A CA -0.581 51.497 52.037 0.068 0.000 0.724 648 A CB 1.738 20.832 19.000 0.157 0.000 1.267 648 A HN 0.679 nan 8.150 nan 0.000 0.418 649 T N 0.479 115.063 114.554 0.050 0.000 2.912 649 T HA 0.346 4.697 4.350 0.001 0.000 0.288 649 T C 1.453 176.186 174.700 0.054 0.000 1.030 649 T CA -0.559 61.566 62.100 0.042 0.000 1.020 649 T CB 1.515 70.400 68.868 0.028 0.000 1.056 649 T HN 0.718 nan 8.240 nan 0.000 0.480 650 R N 1.595 122.125 120.500 0.050 0.000 2.120 650 R HA -0.069 4.272 4.340 0.001 0.000 0.234 650 R C 0.818 177.148 176.300 0.050 0.000 1.123 650 R CA 1.477 57.609 56.100 0.053 0.000 0.975 650 R CB -0.027 30.301 30.300 0.047 0.000 0.866 650 R HN 0.412 nan 8.270 nan 0.000 0.446 651 N N -0.522 118.203 118.700 0.042 0.000 2.398 651 N HA 0.048 4.789 4.740 0.001 0.000 0.188 651 N C 0.526 176.058 175.510 0.037 0.000 1.122 651 N CA 1.043 54.114 53.050 0.036 0.000 0.866 651 N CB 1.010 39.514 38.487 0.028 0.000 0.970 651 N HN 0.496 nan 8.380 nan 0.000 0.462 652 G N -0.550 108.278 108.800 0.048 0.000 2.134 652 G HA2 -0.230 3.730 3.960 0.001 0.000 0.209 652 G HA3 -0.230 3.730 3.960 0.001 0.000 0.209 652 G C 0.051 174.981 174.900 0.049 0.000 0.993 652 G CA 0.029 45.163 45.100 0.056 0.000 0.669 652 G HN 0.294 nan 8.290 nan 0.000 0.519 653 T N 0.526 115.103 114.554 0.037 0.000 2.909 653 T HA 0.665 5.016 4.350 0.001 0.000 0.286 653 T C 0.477 175.189 174.700 0.020 0.000 1.002 653 T CA 0.265 62.376 62.100 0.017 0.000 1.074 653 T CB 2.217 71.085 68.868 0.000 0.000 0.984 653 T HN 1.388 nan 8.240 nan 0.000 0.495 654 V N 0.373 120.281 119.914 -0.010 0.000 2.914 654 V HA 0.875 4.996 4.120 0.001 0.000 0.314 654 V C -0.747 175.197 176.094 -0.250 0.000 1.084 654 V CA -1.066 61.168 62.300 -0.110 0.000 0.963 654 V CB 2.020 33.882 31.823 0.066 0.000 1.025 654 V HN 0.831 nan 8.190 nan 0.000 0.432 655 K N 1.532 121.645 120.400 -0.479 0.000 2.508 655 K HA 0.612 4.932 4.320 0.001 0.000 0.260 655 K C -1.539 174.690 176.600 -0.620 0.000 0.949 655 K CA -0.846 55.206 56.287 -0.393 0.000 0.834 655 K CB 2.544 34.937 32.500 -0.180 0.000 1.365 655 K HN 0.907 nan 8.250 nan 0.000 0.437 656 K N 2.155 122.371 120.400 -0.306 0.000 2.579 656 K HA 0.323 4.644 4.320 0.001 0.000 0.250 656 K C -1.612 175.026 176.600 0.064 0.000 0.952 656 K CA -0.409 55.806 56.287 -0.120 0.000 0.857 656 K CB 1.838 34.321 32.500 -0.028 0.000 1.123 656 K HN 0.608 nan 8.250 nan 0.000 0.433 657 T N 5.218 119.892 114.554 0.201 0.000 2.823 657 T HA 0.389 4.739 4.350 0.001 0.000 0.279 657 T C -2.703 172.270 174.700 0.455 0.000 0.998 657 T CA -1.737 60.546 62.100 0.305 0.000 0.994 657 T CB 1.691 70.766 68.868 0.345 0.000 0.960 657 T HN 0.362 nan 8.240 nan 0.000 0.448 658 P HA 0.130 nan 4.420 nan 0.000 0.268 658 P C 1.062 178.532 177.300 0.283 0.000 1.204 658 P CA -0.268 62.973 63.100 0.235 0.000 0.768 658 P CB 0.554 32.334 31.700 0.133 0.000 0.842 659 L N 2.617 123.957 121.223 0.196 0.000 2.189 659 L HA -0.232 4.108 4.340 0.001 0.000 0.214 659 L C 1.963 179.070 176.870 0.395 0.000 1.097 659 L CA 2.155 57.202 54.840 0.346 0.000 0.764 659 L CB -0.556 41.605 42.059 0.169 0.000 0.900 659 L HN 0.437 nan 8.230 nan 0.000 0.436 660 S N -1.043 114.771 115.700 0.191 0.000 2.419 660 S HA -0.181 4.290 4.470 0.001 0.000 0.235 660 S C 1.514 176.122 174.600 0.013 0.000 1.019 660 S CA 0.942 59.197 58.200 0.092 0.000 0.982 660 S CB -0.342 62.884 63.200 0.043 0.000 0.789 660 S HN 0.467 nan 8.310 nan 0.000 0.490 661 E N 0.646 120.871 120.200 0.042 0.000 2.478 661 E HA 0.057 4.408 4.350 0.001 0.000 0.198 661 E C 0.304 176.693 176.600 -0.352 0.000 1.046 661 E CA 0.502 56.802 56.400 -0.166 0.000 0.870 661 E CB -0.315 29.228 29.700 -0.261 0.000 0.818 661 E HN 0.754 nan 8.360 nan 0.000 0.527 662 F N -0.307 119.637 119.950 -0.010 0.000 2.647 662 F HA 0.320 4.847 4.527 0.001 0.000 0.300 662 F C 1.842 177.395 175.800 -0.411 0.000 1.106 662 F CA -0.182 57.848 58.000 0.050 0.000 1.313 662 F CB 0.035 39.142 39.000 0.178 0.000 1.007 662 F HN -0.075 nan 8.300 nan 0.000 0.536 663 A N -0.185 122.174 122.820 -0.768 0.000 1.972 663 A HA -0.068 4.253 4.320 0.001 0.000 0.219 663 A C 0.451 177.261 177.584 -1.291 0.000 1.169 663 A CA 1.140 52.234 52.037 -1.571 0.000 0.635 663 A CB -0.633 17.494 19.000 -1.455 0.000 0.810 663 A HN 0.192 nan 8.150 nan 0.000 0.446 664 F N 0.801 120.477 119.950 -0.457 0.000 2.347 664 F HA 0.389 4.916 4.527 0.001 0.000 0.366 664 F C 0.671 175.956 175.800 -0.858 0.000 1.107 664 F CA -1.096 56.605 58.000 -0.499 0.000 1.058 664 F CB 0.859 39.669 39.000 -0.318 0.000 1.236 664 F HN 0.214 nan 8.300 nan 0.000 0.456 665 R N 3.101 123.003 120.500 -0.997 0.000 2.594 665 R HA 0.606 4.946 4.340 0.001 0.000 0.272 665 R C -1.388 174.437 176.300 -0.792 0.000 1.074 665 R CA -0.399 54.699 56.100 -1.671 0.000 1.105 665 R CB 0.779 30.357 30.300 -1.205 0.000 1.008 665 R HN 0.482 nan 8.270 nan 0.000 0.472 666 L N 1.887 122.731 121.223 -0.631 0.000 2.422 666 L HA 0.321 4.661 4.340 0.001 0.000 0.264 666 L C 0.971 177.875 176.870 0.056 0.000 0.984 666 L CA -0.548 54.185 54.840 -0.178 0.000 0.819 666 L CB 1.747 43.736 42.059 -0.116 0.000 1.330 666 L HN 1.002 nan 8.230 nan 0.000 0.410 667 A N 3.801 126.673 122.820 0.087 0.000 1.908 667 A HA -0.178 4.143 4.320 0.001 0.000 0.218 667 A C 1.831 179.577 177.584 0.270 0.000 1.181 667 A CA 1.842 53.988 52.037 0.182 0.000 0.627 667 A CB -0.314 18.756 19.000 0.117 0.000 0.818 667 A HN 0.825 nan 8.150 nan 0.000 0.445 668 R N -0.863 119.751 120.500 0.191 0.000 2.307 668 R HA 0.335 4.675 4.340 0.001 0.000 0.199 668 R C 1.075 177.485 176.300 0.183 0.000 1.000 668 R CA 0.512 56.745 56.100 0.222 0.000 1.023 668 R CB -0.920 29.448 30.300 0.114 0.000 0.908 668 R HN 0.873 nan 8.270 nan 0.000 0.473 669 G N 0.747 109.584 108.800 0.061 0.000 2.796 669 G HA2 -0.265 3.696 3.960 0.001 0.000 0.226 669 G HA3 -0.265 3.696 3.960 0.001 0.000 0.226 669 G C -1.052 173.757 174.900 -0.151 0.000 1.381 669 G CA -0.106 44.783 45.100 -0.350 0.000 0.867 669 G HN 0.297 nan 8.290 nan 0.000 0.552 670 K N -1.301 118.988 120.400 -0.185 0.000 2.469 670 K HA 0.600 4.921 4.320 0.001 0.000 0.268 670 K C -0.187 176.353 176.600 -0.099 0.000 1.027 670 K CA -1.076 55.185 56.287 -0.043 0.000 0.893 670 K CB 1.858 34.442 32.500 0.140 0.000 1.460 670 K HN 0.433 nan 8.250 nan 0.000 0.449 671 I N 1.804 122.352 120.570 -0.035 0.000 2.371 671 I HA 0.071 4.242 4.170 0.001 0.000 0.290 671 I C 0.830 176.968 176.117 0.035 0.000 1.028 671 I CA 0.219 61.515 61.300 -0.006 0.000 1.345 671 I CB 1.466 39.466 38.000 -0.000 0.000 1.407 671 I HN 0.829 nan 8.210 nan 0.000 0.501 672 A N 7.235 130.129 122.820 0.123 0.000 2.063 672 A HA 0.340 4.660 4.320 0.001 0.000 0.211 672 A C 0.652 178.362 177.584 0.210 0.000 1.177 672 A CA 0.480 52.697 52.037 0.300 0.000 0.759 672 A CB 0.526 19.881 19.000 0.592 0.000 0.857 672 A HN 0.668 nan 8.150 nan 0.000 0.468 673 I N -0.473 120.176 120.570 0.132 0.000 2.710 673 I HA 0.256 4.426 4.170 0.001 0.000 0.290 673 I C -2.008 174.141 176.117 0.054 0.000 1.318 673 I CA -0.805 60.543 61.300 0.080 0.000 1.045 673 I CB 1.717 39.761 38.000 0.074 0.000 1.307 673 I HN -0.042 nan 8.210 nan 0.000 0.424 674 N N 7.509 126.228 118.700 0.032 0.000 2.430 674 N HA 0.459 5.200 4.740 0.001 0.000 0.265 674 N C -1.178 174.346 175.510 0.023 0.000 1.100 674 N CA 0.007 53.072 53.050 0.025 0.000 0.961 674 N CB 1.326 39.822 38.487 0.014 0.000 1.075 674 N HN 0.460 nan 8.380 nan 0.000 0.478 675 L N 1.862 123.102 121.223 0.028 0.000 2.325 675 L HA 0.343 4.683 4.340 0.001 0.000 0.278 675 L C 0.436 177.319 176.870 0.022 0.000 1.023 675 L CA -0.986 53.870 54.840 0.027 0.000 0.811 675 L CB 1.322 43.402 42.059 0.035 0.000 1.249 675 L HN 0.259 nan 8.230 nan 0.000 0.431 676 D N 1.469 121.880 120.400 0.018 0.000 2.382 676 D HA 0.007 4.647 4.640 0.001 0.000 0.240 676 D C 0.086 176.398 176.300 0.020 0.000 1.146 676 D CA -0.161 53.849 54.000 0.017 0.000 0.897 676 D CB 0.946 41.754 40.800 0.013 0.000 1.197 676 D HN 0.418 nan 8.370 nan 0.000 0.432 677 E N 0.080 120.291 120.200 0.018 0.000 2.820 677 E HA 0.101 4.451 4.350 0.001 0.000 0.251 677 E C 1.024 177.636 176.600 0.021 0.000 0.944 677 E CA 0.998 57.409 56.400 0.019 0.000 0.955 677 E CB -0.273 29.437 29.700 0.016 0.000 0.904 677 E HN 0.633 nan 8.360 nan 0.000 0.513 678 G N 3.553 112.367 108.800 0.023 0.000 2.176 678 G HA2 -0.289 3.671 3.960 0.001 0.000 0.253 678 G HA3 -0.289 3.671 3.960 0.001 0.000 0.253 678 G C 0.139 175.055 174.900 0.028 0.000 0.979 678 G CA 0.166 45.281 45.100 0.024 0.000 0.641 678 G HN 0.711 nan 8.290 nan 0.000 0.530 679 D N 0.621 121.038 120.400 0.028 0.000 2.340 679 D HA 0.792 5.433 4.640 0.001 0.000 0.251 679 D C 0.309 176.631 176.300 0.037 0.000 1.080 679 D CA 0.710 54.729 54.000 0.032 0.000 0.971 679 D CB 1.395 42.212 40.800 0.028 0.000 1.137 679 D HN 0.970 nan 8.370 nan 0.000 0.475 680 A N 1.454 124.299 122.820 0.041 0.000 2.539 680 A HA 0.523 4.843 4.320 0.001 0.000 0.296 680 A C -1.458 176.155 177.584 0.049 0.000 1.073 680 A CA -0.691 51.375 52.037 0.047 0.000 0.700 680 A CB 1.199 20.227 19.000 0.047 0.000 1.296 680 A HN 0.480 nan 8.150 nan 0.000 0.405 681 L N 2.010 123.267 121.223 0.057 0.000 2.367 681 L HA 0.512 4.853 4.340 0.001 0.000 0.275 681 L C 0.132 177.032 176.870 0.051 0.000 1.129 681 L CA 0.734 55.605 54.840 0.053 0.000 0.839 681 L CB 1.303 43.406 42.059 0.073 0.000 1.133 681 L HN 0.447 nan 8.230 nan 0.000 0.453 682 V N 3.914 123.855 119.914 0.044 0.000 3.398 682 V HA 0.532 4.652 4.120 0.001 0.000 0.298 682 V C 0.483 176.603 176.094 0.043 0.000 1.496 682 V CA 0.332 62.661 62.300 0.049 0.000 1.044 682 V CB 0.239 32.097 31.823 0.057 0.000 0.880 682 V HN 0.914 nan 8.190 nan 0.000 0.443 683 G N -0.079 108.737 108.800 0.027 0.000 2.752 683 G HA2 0.590 4.551 3.960 0.001 0.000 0.298 683 G HA3 0.590 4.551 3.960 0.001 0.000 0.298 683 G C -1.846 173.031 174.900 -0.037 0.000 1.434 683 G CA -0.327 44.782 45.100 0.016 0.000 1.004 683 G HN -0.049 nan 8.290 nan 0.000 0.560 684 V N 0.142 119.998 119.914 -0.097 0.000 2.808 684 V HA 0.920 5.041 4.120 0.001 0.000 0.308 684 V C 0.104 176.101 176.094 -0.162 0.000 1.099 684 V CA -0.415 61.738 62.300 -0.245 0.000 0.920 684 V CB 1.392 32.826 31.823 -0.649 0.000 1.014 684 V HN 1.653 nan 8.190 nan 0.000 0.425 685 A N 3.900 126.655 122.820 -0.109 0.000 2.498 685 A HA 0.934 5.255 4.320 0.001 0.000 0.298 685 A C -1.353 176.203 177.584 -0.045 0.000 1.075 685 A CA -0.664 51.340 52.037 -0.055 0.000 0.714 685 A CB 1.605 20.597 19.000 -0.013 0.000 1.299 685 A HN 0.784 nan 8.150 nan 0.000 0.407 686 L N 1.622 122.825 121.223 -0.033 0.000 2.312 686 L HA 0.657 4.998 4.340 0.001 0.000 0.281 686 L C 0.632 177.520 176.870 0.031 0.000 1.070 686 L CA -0.014 54.822 54.840 -0.006 0.000 0.805 686 L CB 1.791 43.832 42.059 -0.031 0.000 1.174 686 L HN 0.992 nan 8.230 nan 0.000 0.434 687 T N -2.744 111.862 114.554 0.086 0.000 2.841 687 T HA 0.328 4.679 4.350 0.001 0.000 0.296 687 T C -0.197 174.601 174.700 0.164 0.000 1.166 687 T CA -0.685 61.478 62.100 0.105 0.000 1.007 687 T CB 1.825 70.763 68.868 0.116 0.000 1.253 687 T HN 0.585 nan 8.240 nan 0.000 0.511 688 D N -1.260 119.228 120.400 0.148 0.000 2.369 688 D HA 0.315 4.956 4.640 0.001 0.000 0.211 688 D C 1.632 178.105 176.300 0.290 0.000 1.077 688 D CA 0.493 54.592 54.000 0.166 0.000 0.842 688 D CB -0.274 40.576 40.800 0.083 0.000 0.947 688 D HN 1.363 nan 8.370 nan 0.000 0.509 689 G N 0.460 109.439 108.800 0.298 0.000 2.195 689 G HA2 -0.244 3.717 3.960 0.001 0.000 0.246 689 G HA3 -0.244 3.717 3.960 0.001 0.000 0.246 689 G C 0.386 175.307 174.900 0.036 0.000 0.984 689 G CA 0.245 45.429 45.100 0.140 0.000 0.633 689 G HN 0.373 nan 8.290 nan 0.000 0.525 690 D N 0.540 120.966 120.400 0.044 0.000 2.501 690 D HA 0.162 4.803 4.640 0.001 0.000 0.226 690 D C 1.022 177.304 176.300 -0.030 0.000 1.198 690 D CA -0.173 53.831 54.000 0.007 0.000 0.830 690 D CB 0.357 41.171 40.800 0.022 0.000 1.014 690 D HN 0.357 nan 8.370 nan 0.000 0.496 691 R N 0.870 121.331 120.500 -0.063 0.000 2.500 691 R HA 0.285 4.626 4.340 0.001 0.000 0.275 691 R C -0.110 176.083 176.300 -0.179 0.000 1.051 691 R CA -0.488 55.542 56.100 -0.117 0.000 1.088 691 R CB 0.886 31.103 30.300 -0.139 0.000 1.063 691 R HN -0.080 nan 8.270 nan 0.000 0.511 692 D N 0.352 120.638 120.400 -0.189 0.000 2.264 692 D HA 0.257 4.897 4.640 0.001 0.000 0.249 692 D C -0.656 175.402 176.300 -0.403 0.000 1.070 692 D CA -0.165 53.682 54.000 -0.255 0.000 0.912 692 D CB 1.382 42.075 40.800 -0.178 0.000 1.193 692 D HN -0.001 nan 8.370 nan 0.000 0.427 693 V N 3.108 122.644 119.914 -0.630 0.000 2.487 693 V HA 0.421 4.542 4.120 0.001 0.000 0.298 693 V C -0.558 175.106 176.094 -0.716 0.000 1.028 693 V CA -0.747 61.070 62.300 -0.805 0.000 0.860 693 V CB 1.436 32.496 31.823 -1.271 0.000 0.991 693 V HN 0.304 nan 8.190 nan 0.000 0.427 694 L N 6.075 127.063 121.223 -0.392 0.000 2.346 694 L HA 0.648 4.989 4.340 0.001 0.000 0.276 694 L C -0.523 176.287 176.870 -0.099 0.000 1.006 694 L CA -0.107 54.578 54.840 -0.258 0.000 0.817 694 L CB 1.693 43.687 42.059 -0.109 0.000 1.272 694 L HN 0.418 nan 8.230 nan 0.000 0.421 695 L N 2.996 124.141 121.223 -0.130 0.000 2.341 695 L HA 0.600 4.941 4.340 0.001 0.000 0.278 695 L C -1.152 175.651 176.870 -0.111 0.000 1.005 695 L CA -0.350 54.510 54.840 0.032 0.000 0.818 695 L CB 1.498 43.624 42.059 0.112 0.000 1.259 695 L HN 0.327 nan 8.230 nan 0.000 0.418 696 F N 1.492 121.454 119.950 0.019 0.000 2.482 696 F HA 0.707 5.235 4.527 0.001 0.000 0.331 696 F C 0.474 176.300 175.800 0.043 0.000 1.115 696 F CA -0.567 57.451 58.000 0.030 0.000 0.955 696 F CB 1.940 40.944 39.000 0.007 0.000 1.136 696 F HN 0.447 nan 8.300 nan 0.000 0.452 697 A N 1.154 124.083 122.820 0.181 0.000 2.282 697 A HA 0.525 4.846 4.320 0.001 0.000 0.319 697 A C 0.998 178.663 177.584 0.135 0.000 1.121 697 A CA 0.019 52.134 52.037 0.129 0.000 0.836 697 A CB 0.585 19.633 19.000 0.081 0.000 1.146 697 A HN 0.873 nan 8.150 nan 0.000 0.494 698 S N 1.049 116.810 115.700 0.102 0.000 2.419 698 S HA -0.207 4.264 4.470 0.001 0.000 0.235 698 S C 1.353 176.003 174.600 0.083 0.000 1.019 698 S CA 1.731 59.983 58.200 0.088 0.000 0.982 698 S CB -0.496 62.745 63.200 0.068 0.000 0.789 698 S HN 0.743 nan 8.310 nan 0.000 0.490 699 N N 1.780 120.527 118.700 0.078 0.000 2.430 699 N HA 0.002 4.743 4.740 0.001 0.000 0.186 699 N C 1.435 176.995 175.510 0.083 0.000 1.032 699 N CA 1.099 54.190 53.050 0.068 0.000 0.893 699 N CB -0.816 37.706 38.487 0.057 0.000 0.957 699 N HN 0.742 nan 8.380 nan 0.000 0.442 700 G N -0.898 107.974 108.800 0.119 0.000 2.205 700 G HA2 -0.289 3.672 3.960 0.001 0.000 0.261 700 G HA3 -0.289 3.672 3.960 0.001 0.000 0.261 700 G C 0.049 175.036 174.900 0.146 0.000 0.980 700 G CA 0.319 45.515 45.100 0.159 0.000 0.632 700 G HN 0.247 nan 8.290 nan 0.000 0.533 701 K N 0.904 121.356 120.400 0.086 0.000 2.326 701 K HA 0.545 4.866 4.320 0.001 0.000 0.275 701 K C 0.256 176.826 176.600 -0.050 0.000 1.018 701 K CA 0.732 57.036 56.287 0.030 0.000 0.962 701 K CB 1.395 33.908 32.500 0.022 0.000 0.953 701 K HN 0.458 nan 8.250 nan 0.000 0.475 702 T N -0.340 114.133 114.554 -0.135 0.000 2.993 702 T HA 0.480 4.831 4.350 0.001 0.000 0.312 702 T C -0.752 173.830 174.700 -0.197 0.000 1.115 702 T CA -0.800 61.076 62.100 -0.374 0.000 1.027 702 T CB 0.931 69.239 68.868 -0.934 0.000 1.116 702 T HN 0.302 nan 8.240 nan 0.000 0.464 703 V N 2.111 121.932 119.914 -0.154 0.000 3.096 703 V HA 0.914 5.034 4.120 0.001 0.000 0.319 703 V C -0.399 175.662 176.094 -0.055 0.000 1.103 703 V CA -1.253 61.046 62.300 -0.001 0.000 1.016 703 V CB 1.858 33.787 31.823 0.177 0.000 1.090 703 V HN 1.197 nan 8.190 nan 0.000 0.449 704 R N 1.501 122.025 120.500 0.040 0.000 2.542 704 R HA 0.599 4.940 4.340 0.001 0.000 0.284 704 R C -2.071 174.241 176.300 0.019 0.000 1.167 704 R CA -0.410 55.622 56.100 -0.113 0.000 1.000 704 R CB 1.694 31.950 30.300 -0.074 0.000 1.229 704 R HN 1.000 nan 8.270 nan 0.000 0.416 705 F N 0.414 120.329 119.950 -0.059 0.000 2.686 705 F HA 0.731 5.258 4.527 0.001 0.000 0.311 705 F C -0.198 175.562 175.800 -0.068 0.000 1.128 705 F CA -1.178 56.795 58.000 -0.045 0.000 0.946 705 F CB 0.947 39.933 39.000 -0.024 0.000 1.336 705 F HN 0.432 nan 8.300 nan 0.000 0.457 706 G N 0.393 109.295 108.800 0.170 0.000 2.432 706 G HA2 0.255 4.215 3.960 0.001 0.000 0.257 706 G HA3 0.255 4.215 3.960 0.001 0.000 0.257 706 G C 0.243 175.223 174.900 0.133 0.000 1.238 706 G CA -0.330 44.801 45.100 0.052 0.000 0.838 706 G HN 1.020 nan 8.290 nan 0.000 0.547 707 E N 0.879 121.064 120.200 -0.024 0.000 2.209 707 E HA -0.201 4.150 4.350 0.001 0.000 0.196 707 E C 2.488 179.132 176.600 0.073 0.000 0.993 707 E CA 1.442 57.850 56.400 0.014 0.000 0.819 707 E CB 0.091 29.718 29.700 -0.123 0.000 0.745 707 E HN 0.602 nan 8.360 nan 0.000 0.477 708 S N -0.432 115.285 115.700 0.029 0.000 2.474 708 S HA -0.120 4.351 4.470 0.001 0.000 0.235 708 S C 1.952 176.572 174.600 0.033 0.000 0.997 708 S CA 1.282 59.487 58.200 0.008 0.000 0.949 708 S CB -0.480 62.724 63.200 0.008 0.000 0.766 708 S HN 0.328 nan 8.310 nan 0.000 0.517 709 T N -0.661 113.939 114.554 0.077 0.000 3.148 709 T HA 0.290 4.641 4.350 0.001 0.000 0.253 709 T C 0.300 175.027 174.700 0.045 0.000 1.134 709 T CA -0.189 61.945 62.100 0.055 0.000 1.051 709 T CB -0.379 68.526 68.868 0.062 0.000 0.959 709 T HN 0.189 nan 8.240 nan 0.000 0.525 710 V N 2.971 122.937 119.914 0.086 0.000 2.409 710 V HA 0.477 4.597 4.120 0.001 0.000 0.291 710 V C 0.301 176.407 176.094 0.020 0.000 1.020 710 V CA -1.458 60.889 62.300 0.077 0.000 0.848 710 V CB 1.317 33.272 31.823 0.221 0.000 0.990 710 V HN 0.586 nan 8.190 nan 0.000 0.430 711 R N 3.104 123.602 120.500 -0.003 0.000 2.531 711 R HA 0.528 4.868 4.340 0.001 0.000 0.273 711 R C -0.024 176.268 176.300 -0.014 0.000 1.070 711 R CA -0.324 55.769 56.100 -0.012 0.000 1.112 711 R CB 0.671 30.970 30.300 -0.003 0.000 1.049 711 R HN 0.507 nan 8.270 nan 0.000 0.508 712 S N 2.366 118.067 115.700 0.002 0.000 2.549 712 S HA 0.190 4.660 4.470 0.001 0.000 0.283 712 S C -0.098 174.531 174.600 0.049 0.000 1.320 712 S CA -0.104 58.125 58.200 0.049 0.000 1.058 712 S CB 0.348 63.633 63.200 0.141 0.000 0.882 712 S HN 0.470 nan 8.310 nan 0.000 0.498 713 M N 1.922 121.551 119.600 0.050 0.000 2.591 713 M HA 0.463 4.944 4.480 0.001 0.000 0.306 713 M C 0.779 177.104 176.300 0.041 0.000 1.190 713 M CA -0.714 54.604 55.300 0.030 0.000 0.889 713 M CB 2.059 34.662 32.600 0.004 0.000 1.728 713 M HN 0.752 nan 8.290 nan 0.000 0.458 714 G N 0.574 109.384 108.800 0.017 0.000 2.570 714 G HA2 0.227 4.187 3.960 0.001 0.000 0.276 714 G HA3 0.227 4.187 3.960 0.001 0.000 0.276 714 G C 0.376 175.262 174.900 -0.022 0.000 1.346 714 G CA -0.276 44.818 45.100 -0.009 0.000 1.034 714 G HN 0.810 nan 8.290 nan 0.000 0.512 715 R N -1.433 119.022 120.500 -0.075 0.000 2.161 715 R HA 0.022 4.363 4.340 0.001 0.000 0.213 715 R C 2.763 179.050 176.300 -0.021 0.000 1.055 715 R CA 1.410 57.468 56.100 -0.071 0.000 0.996 715 R CB -0.151 30.031 30.300 -0.197 0.000 0.901 715 R HN 0.616 nan 8.270 nan 0.000 0.456 716 T N -1.800 112.739 114.554 -0.026 0.000 3.067 716 T HA 0.222 4.572 4.350 0.001 0.000 0.261 716 T C 0.981 175.678 174.700 -0.004 0.000 1.110 716 T CA 0.209 62.302 62.100 -0.012 0.000 1.113 716 T CB 0.059 68.918 68.868 -0.016 0.000 0.917 716 T HN 0.142 nan 8.240 nan 0.000 0.499 717 A N 0.683 123.501 122.820 -0.005 0.000 2.406 717 A HA 0.471 4.792 4.320 0.001 0.000 0.243 717 A C 1.560 179.143 177.584 -0.002 0.000 1.082 717 A CA 0.195 52.229 52.037 -0.004 0.000 0.786 717 A CB 0.079 19.075 19.000 -0.007 0.000 1.029 717 A HN 0.268 nan 8.150 nan 0.000 0.495 718 T N -0.294 114.256 114.554 -0.007 0.000 3.044 718 T HA 0.452 4.803 4.350 0.001 0.000 0.255 718 T C 0.953 175.642 174.700 -0.020 0.000 1.073 718 T CA 1.843 63.939 62.100 -0.006 0.000 1.125 718 T CB -0.465 68.400 68.868 -0.005 0.000 0.908 718 T HN 2.181 nan 8.240 nan 0.000 0.480 719 G N 0.403 109.185 108.800 -0.029 0.000 2.384 719 G HA2 0.038 3.999 3.960 0.001 0.000 0.204 719 G HA3 0.038 3.999 3.960 0.001 0.000 0.204 719 G C -0.676 174.197 174.900 -0.045 0.000 1.237 719 G CA -0.414 44.656 45.100 -0.050 0.000 1.060 719 G HN 1.074 nan 8.290 nan 0.000 0.514 720 V N -3.147 116.734 119.914 -0.055 0.000 3.158 720 V HA 0.968 5.088 4.120 0.001 0.000 0.311 720 V C 0.269 176.334 176.094 -0.049 0.000 1.181 720 V CA -0.729 61.541 62.300 -0.051 0.000 1.054 720 V CB 1.745 33.533 31.823 -0.059 0.000 1.085 720 V HN 1.304 nan 8.190 nan 0.000 0.446 721 R N 0.413 120.877 120.500 -0.060 0.000 2.438 721 R HA 0.634 4.975 4.340 0.001 0.000 0.287 721 R C 0.862 177.113 176.300 -0.082 0.000 1.077 721 R CA 0.994 57.061 56.100 -0.055 0.000 1.034 721 R CB 0.900 31.166 30.300 -0.057 0.000 0.993 721 R HN 1.067 nan 8.270 nan 0.000 0.459 722 G N 3.512 112.300 108.800 -0.020 0.000 2.742 722 G HA2 0.164 4.124 3.960 0.001 0.000 0.204 722 G HA3 0.164 4.124 3.960 0.001 0.000 0.204 722 G C -0.193 174.730 174.900 0.038 0.000 1.126 722 G CA 0.185 45.309 45.100 0.039 0.000 0.829 722 G HN 0.515 nan 8.290 nan 0.000 0.574 723 I N 0.116 120.712 120.570 0.044 0.000 2.775 723 I HA 0.487 4.657 4.170 0.001 0.000 0.295 723 I C -1.298 174.831 176.117 0.020 0.000 1.287 723 I CA -1.176 60.148 61.300 0.041 0.000 1.029 723 I CB 2.293 40.336 38.000 0.073 0.000 1.282 723 I HN -0.045 nan 8.210 nan 0.000 0.426 724 R N 7.157 127.662 120.500 0.009 0.000 2.210 724 R HA 0.502 4.843 4.340 0.001 0.000 0.338 724 R C -1.035 175.275 176.300 0.016 0.000 1.062 724 R CA -0.480 55.625 56.100 0.007 0.000 0.902 724 R CB 0.682 30.981 30.300 -0.002 0.000 1.050 724 R HN 0.494 nan 8.270 nan 0.000 0.461 725 L N 2.483 123.718 121.223 0.021 0.000 2.371 725 L HA 0.347 4.687 4.340 0.001 0.000 0.272 725 L C 0.810 177.693 176.870 0.022 0.000 1.124 725 L CA -0.536 54.320 54.840 0.026 0.000 0.816 725 L CB 1.184 43.262 42.059 0.032 0.000 1.129 725 L HN 0.662 nan 8.230 nan 0.000 0.448 726 A N 3.482 126.316 122.820 0.023 0.000 2.425 726 A HA 0.117 4.438 4.320 0.001 0.000 0.242 726 A C 0.210 177.807 177.584 0.021 0.000 1.077 726 A CA -0.285 51.764 52.037 0.020 0.000 0.781 726 A CB 0.188 19.201 19.000 0.021 0.000 1.020 726 A HN 0.755 nan 8.150 nan 0.000 0.494 727 K N 0.683 121.093 120.400 0.018 0.000 2.511 727 K HA 0.181 4.502 4.320 0.001 0.000 0.280 727 K C 1.178 177.790 176.600 0.021 0.000 1.008 727 K CA 1.197 57.494 56.287 0.018 0.000 1.050 727 K CB -0.292 32.217 32.500 0.015 0.000 0.889 727 K HN 1.738 nan 8.250 nan 0.000 0.484 728 G N 2.659 111.473 108.800 0.022 0.000 2.212 728 G HA2 -0.221 3.739 3.960 0.001 0.000 0.266 728 G HA3 -0.221 3.739 3.960 0.001 0.000 0.266 728 G C -0.161 174.757 174.900 0.030 0.000 0.978 728 G CA 0.406 45.520 45.100 0.024 0.000 0.632 728 G HN 0.666 nan 8.290 nan 0.000 0.537 729 E N 0.821 121.040 120.200 0.032 0.000 2.280 729 E HA 0.584 4.934 4.350 0.001 0.000 0.264 729 E C 0.542 177.167 176.600 0.042 0.000 1.064 729 E CA -0.084 56.339 56.400 0.039 0.000 0.900 729 E CB 1.387 31.112 29.700 0.041 0.000 1.123 729 E HN 0.787 nan 8.360 nan 0.000 0.418 730 E N -0.694 119.537 120.200 0.051 0.000 2.393 730 E HA 0.407 4.757 4.350 0.001 0.000 0.273 730 E C -1.091 175.550 176.600 0.069 0.000 0.918 730 E CA -0.873 55.560 56.400 0.055 0.000 0.773 730 E CB 1.455 31.185 29.700 0.051 0.000 1.275 730 E HN 0.087 nan 8.360 nan 0.000 0.451 731 V N 2.401 122.360 119.914 0.074 0.000 2.614 731 V HA 0.056 4.176 4.120 0.001 0.000 0.291 731 V C 0.629 176.779 176.094 0.093 0.000 1.049 731 V CA -0.071 62.285 62.300 0.094 0.000 1.038 731 V CB 1.237 33.118 31.823 0.097 0.000 0.980 731 V HN 0.724 nan 8.190 nan 0.000 0.481 732 V N 3.096 123.078 119.914 0.113 0.000 3.219 732 V HA 0.229 4.349 4.120 0.001 0.000 0.240 732 V C 0.553 176.699 176.094 0.086 0.000 1.222 732 V CA 0.764 63.119 62.300 0.092 0.000 1.181 732 V CB 1.316 33.195 31.823 0.092 0.000 0.941 732 V HN 0.850 nan 8.190 nan 0.000 0.471 733 S N 0.093 115.868 115.700 0.124 0.000 2.540 733 S HA 0.588 5.059 4.470 0.001 0.000 0.275 733 S C -1.121 173.570 174.600 0.151 0.000 1.123 733 S CA -0.290 57.963 58.200 0.089 0.000 0.907 733 S CB 2.507 65.692 63.200 -0.024 0.000 1.081 733 S HN 0.182 nan 8.310 nan 0.000 0.476 734 L N 3.716 124.995 121.223 0.094 0.000 2.282 734 L HA 0.640 4.980 4.340 0.001 0.000 0.288 734 L C -1.485 175.403 176.870 0.031 0.000 1.033 734 L CA -0.648 54.244 54.840 0.086 0.000 0.807 734 L CB 0.593 42.699 42.059 0.079 0.000 1.209 734 L HN 0.660 nan 8.230 nan 0.000 0.423 735 I N 4.837 125.418 120.570 0.020 0.000 2.509 735 I HA 0.426 4.596 4.170 0.001 0.000 0.293 735 I C -0.760 175.281 176.117 -0.127 0.000 1.020 735 I CA -0.773 60.499 61.300 -0.046 0.000 1.088 735 I CB 2.342 40.324 38.000 -0.031 0.000 1.267 735 I HN 0.223 nan 8.210 nan 0.000 0.430 736 V N 4.665 124.498 119.914 -0.136 0.000 2.604 736 V HA 0.682 4.803 4.120 0.001 0.000 0.305 736 V C -0.221 175.794 176.094 -0.132 0.000 1.043 736 V CA -0.261 61.926 62.300 -0.188 0.000 0.888 736 V CB 1.972 33.681 31.823 -0.190 0.000 0.995 736 V HN 0.925 nan 8.190 nan 0.000 0.429 737 S N 3.163 118.778 115.700 -0.141 0.000 2.625 737 S HA 0.661 5.131 4.470 0.001 0.000 0.271 737 S C -1.137 173.408 174.600 -0.091 0.000 1.161 737 S CA -0.987 57.154 58.200 -0.098 0.000 0.820 737 S CB 2.212 65.358 63.200 -0.089 0.000 1.137 737 S HN 0.489 nan 8.310 nan 0.000 0.470 738 E N 1.198 121.360 120.200 -0.063 0.000 2.345 738 E HA 0.479 4.830 4.350 0.001 0.000 0.259 738 E C 0.117 176.687 176.600 -0.050 0.000 1.117 738 E CA -0.164 56.205 56.400 -0.051 0.000 0.913 738 E CB 0.367 30.047 29.700 -0.033 0.000 1.057 738 E HN 0.630 nan 8.360 nan 0.000 0.432 776 A N 3.412 126.161 122.820 -0.118 0.000 2.362 776 A HA 0.822 5.142 4.320 0.001 0.000 0.276 776 A C -0.948 176.513 177.584 -0.204 0.000 1.153 776 A CA 0.113 52.108 52.037 -0.070 0.000 0.813 776 A CB 0.281 19.248 19.000 -0.055 0.000 1.081 776 A HN 0.683 nan 8.150 nan 0.000 0.507 777 Y N 1.013 121.316 120.300 0.005 0.000 2.509 777 Y HA 0.558 5.109 4.550 0.001 0.000 0.341 777 Y C 0.221 176.113 175.900 -0.013 0.000 1.038 777 Y CA -0.655 57.456 58.100 0.018 0.000 1.089 777 Y CB 1.751 40.220 38.460 0.015 0.000 1.241 777 Y HN 0.515 nan 8.280 nan 0.000 0.468 778 I N 3.717 124.378 120.570 0.152 0.000 2.336 778 I HA 0.206 4.377 4.170 0.001 0.000 0.292 778 I C -0.948 175.188 176.117 0.032 0.000 0.991 778 I CA -0.781 60.521 61.300 0.003 0.000 1.227 778 I CB 1.258 39.145 38.000 -0.189 0.000 1.366 778 I HN 0.313 nan 8.210 nan 0.000 0.466 779 L N 7.831 129.027 121.223 -0.046 0.000 2.276 779 L HA 0.460 4.800 4.340 0.001 0.000 0.286 779 L C 0.176 176.981 176.870 -0.109 0.000 1.061 779 L CA 0.331 55.145 54.840 -0.045 0.000 0.807 779 L CB 1.136 43.163 42.059 -0.053 0.000 1.177 779 L HN 0.677 nan 8.230 nan 0.000 0.429 780 T N 2.793 117.317 114.554 -0.050 0.000 2.855 780 T HA 0.936 5.286 4.350 0.001 0.000 0.281 780 T C -0.361 174.333 174.700 -0.010 0.000 1.007 780 T CA -0.368 61.697 62.100 -0.057 0.000 1.009 780 T CB 1.683 70.569 68.868 0.031 0.000 0.983 780 T HN 0.961 nan 8.240 nan 0.000 0.455 781 A N 2.110 124.923 122.820 -0.012 0.000 2.549 781 A HA 0.879 5.200 4.320 0.001 0.000 0.297 781 A C 0.083 177.688 177.584 0.036 0.000 1.061 781 A CA -0.842 51.203 52.037 0.014 0.000 0.690 781 A CB 1.611 20.602 19.000 -0.015 0.000 1.287 781 A HN 1.306 nan 8.150 nan 0.000 0.402 782 T N -1.760 112.834 114.554 0.068 0.000 2.942 782 T HA 0.510 4.860 4.350 0.001 0.000 0.289 782 T C 0.843 175.589 174.700 0.077 0.000 1.044 782 T CA 0.205 62.358 62.100 0.088 0.000 1.023 782 T CB 1.450 70.399 68.868 0.135 0.000 1.123 782 T HN 0.867 nan 8.240 nan 0.000 0.512 783 E N 1.063 121.309 120.200 0.076 0.000 2.204 783 E HA -0.187 4.164 4.350 0.001 0.000 0.195 783 E C 0.933 177.568 176.600 0.058 0.000 0.990 783 E CA 1.029 57.464 56.400 0.059 0.000 0.821 783 E CB -0.281 29.453 29.700 0.056 0.000 0.750 783 E HN 0.535 nan 8.360 nan 0.000 0.477 784 N N 0.301 119.065 118.700 0.107 0.000 2.336 784 N HA 0.084 4.825 4.740 0.001 0.000 0.189 784 N C 0.650 176.152 175.510 -0.012 0.000 1.113 784 N CA 0.910 54.032 53.050 0.121 0.000 0.858 784 N CB 1.263 39.896 38.487 0.244 0.000 0.970 784 N HN 0.446 nan 8.380 nan 0.000 0.471 785 G N 0.014 108.787 108.800 -0.046 0.000 2.131 785 G HA2 -0.235 3.725 3.960 0.001 0.000 0.201 785 G HA3 -0.235 3.725 3.960 0.001 0.000 0.201 785 G C -0.567 174.115 174.900 -0.363 0.000 1.000 785 G CA -0.395 44.574 45.100 -0.218 0.000 0.680 785 G HN 0.294 nan 8.290 nan 0.000 0.514 786 Y N -0.177 120.123 120.300 -0.001 0.000 2.453 786 Y HA 0.728 5.278 4.550 0.001 0.000 0.326 786 Y C 1.039 176.940 175.900 0.001 0.000 1.186 786 Y CA 0.216 58.316 58.100 -0.000 0.000 1.200 786 Y CB 2.066 40.530 38.460 0.006 0.000 1.247 786 Y HN 0.632 nan 8.280 nan 0.000 0.482 787 G N 0.574 109.469 108.800 0.159 0.000 2.325 787 G HA2 0.541 4.501 3.960 0.001 0.000 0.295 787 G HA3 0.541 4.501 3.960 0.001 0.000 0.295 787 G C -2.015 172.926 174.900 0.069 0.000 1.274 787 G CA -1.076 44.078 45.100 0.090 0.000 0.857 787 G HN 0.704 nan 8.290 nan 0.000 0.499 788 K N -0.795 119.635 120.400 0.050 0.000 2.685 788 K HA 0.472 4.792 4.320 0.001 0.000 0.290 788 K C -1.581 175.049 176.600 0.051 0.000 1.018 788 K CA -1.015 55.300 56.287 0.047 0.000 0.860 788 K CB 1.331 33.873 32.500 0.069 0.000 1.498 788 K HN 0.620 nan 8.250 nan 0.000 0.390 789 R N 0.729 121.255 120.500 0.043 0.000 2.368 789 R HA 0.484 4.825 4.340 0.001 0.000 0.302 789 R C -0.843 175.590 176.300 0.221 0.000 1.002 789 R CA -0.586 55.573 56.100 0.098 0.000 0.929 789 R CB 2.029 32.294 30.300 -0.060 0.000 1.073 789 R HN 0.648 nan 8.270 nan 0.000 0.464 790 T N 4.386 119.143 114.554 0.338 0.000 2.921 790 T HA 0.320 4.671 4.350 0.001 0.000 0.297 790 T C -2.638 172.264 174.700 0.336 0.000 1.013 790 T CA -1.625 60.675 62.100 0.332 0.000 0.990 790 T CB 2.213 71.263 68.868 0.302 0.000 1.023 790 T HN 0.283 nan 8.240 nan 0.000 0.447 791 P HA 0.095 nan 4.420 nan 0.000 0.266 791 P C 1.152 178.498 177.300 0.076 0.000 1.195 791 P CA -0.424 62.576 63.100 -0.166 0.000 0.768 791 P CB 0.566 32.136 31.700 -0.215 0.000 0.838 792 L N 3.308 124.535 121.223 0.007 0.000 2.043 792 L HA -0.268 4.072 4.340 0.001 0.000 0.212 792 L C 1.862 178.812 176.870 0.134 0.000 1.075 792 L CA 2.534 57.436 54.840 0.104 0.000 0.752 792 L CB -1.008 41.041 42.059 -0.017 0.000 0.891 792 L HN 0.399 nan 8.230 nan 0.000 0.432 793 A N -0.658 122.174 122.820 0.019 0.000 2.076 793 A HA -0.216 4.104 4.320 0.001 0.000 0.220 793 A C 1.908 179.502 177.584 0.017 0.000 1.160 793 A CA 1.414 53.454 52.037 0.006 0.000 0.653 793 A CB -0.452 18.524 19.000 -0.040 0.000 0.801 793 A HN 0.610 nan 8.150 nan 0.000 0.455 794 E N -1.668 118.544 120.200 0.019 0.000 2.511 794 E HA -0.026 4.324 4.350 0.001 0.000 0.196 794 E C -0.845 175.652 176.600 -0.171 0.000 1.066 794 E CA -0.032 56.321 56.400 -0.077 0.000 0.871 794 E CB -0.003 29.618 29.700 -0.131 0.000 0.863 794 E HN 0.755 nan 8.360 nan 0.000 0.520 795 Y N 1.969 122.266 120.300 -0.004 0.000 2.504 795 Y HA 0.195 4.746 4.550 0.001 0.000 0.339 795 Y C -1.956 173.929 175.900 -0.025 0.000 0.974 795 Y CA -2.673 55.423 58.100 -0.006 0.000 1.232 795 Y CB 0.682 39.152 38.460 0.017 0.000 1.108 795 Y HN 0.007 nan 8.280 nan 0.000 0.509 796 P HA 0.224 nan 4.420 nan 0.000 0.279 796 P C -0.438 176.883 177.300 0.035 0.000 1.252 796 P CA -0.736 62.379 63.100 0.026 0.000 0.811 796 P CB 1.055 32.752 31.700 -0.004 0.000 1.035 797 R N 1.689 122.205 120.500 0.027 0.000 2.697 797 R HA -0.026 4.314 4.340 0.001 0.000 0.265 797 R C 0.678 177.003 176.300 0.041 0.000 1.009 797 R CA 0.482 56.603 56.100 0.036 0.000 1.099 797 R CB -0.096 30.223 30.300 0.033 0.000 0.965 797 R HN 0.552 nan 8.270 nan 0.000 0.428 798 K N -0.471 119.969 120.400 0.066 0.000 2.618 798 K HA 0.112 4.433 4.320 0.001 0.000 0.205 798 K C -0.590 176.051 176.600 0.068 0.000 1.445 798 K CA 0.672 56.992 56.287 0.055 0.000 1.034 798 K CB 0.692 33.216 32.500 0.040 0.000 1.209 798 K HN 0.914 nan 8.250 nan 0.000 0.627 799 G N 2.337 111.201 108.800 0.107 0.000 3.399 799 G HA2 -0.200 3.760 3.960 0.001 0.000 0.685 799 G HA3 -0.200 3.760 3.960 0.001 0.000 0.685 799 G C -0.998 173.887 174.900 -0.026 0.000 0.952 799 G CA -0.131 44.994 45.100 0.043 0.000 0.793 799 G HN 0.273 nan 8.290 nan 0.000 0.492 800 R N 1.150 121.483 120.500 -0.279 0.000 2.474 800 R HA 0.237 4.578 4.340 0.001 0.000 0.290 800 R C 1.784 177.901 176.300 -0.304 0.000 0.918 800 R CA 2.146 57.819 56.100 -0.712 0.000 1.130 800 R CB -0.139 29.638 30.300 -0.872 0.000 0.881 800 R HN 2.361 nan 8.270 nan 0.000 0.416 801 G N 2.436 111.108 108.800 -0.212 0.000 2.155 801 G HA2 -0.327 3.634 3.960 0.001 0.000 0.257 801 G HA3 -0.327 3.634 3.960 0.001 0.000 0.257 801 G C 0.307 175.172 174.900 -0.059 0.000 0.983 801 G CA 0.717 45.751 45.100 -0.110 0.000 0.676 801 G HN 0.770 nan 8.290 nan 0.000 0.528 802 T N -3.126 111.403 114.554 -0.042 0.000 2.810 802 T HA 0.583 4.934 4.350 0.001 0.000 0.277 802 T C 1.160 175.858 174.700 -0.003 0.000 0.973 802 T CA 0.241 62.331 62.100 -0.017 0.000 0.949 802 T CB 1.117 69.981 68.868 -0.007 0.000 1.075 802 T HN 0.067 nan 8.240 nan 0.000 0.537 803 Q N 0.098 119.899 119.800 0.000 0.000 2.435 803 Q HA 0.211 4.551 4.340 0.001 0.000 0.207 803 Q C 1.292 177.296 176.000 0.006 0.000 0.956 803 Q CA 0.713 56.519 55.803 0.005 0.000 0.917 803 Q CB -0.471 28.269 28.738 0.004 0.000 0.997 803 Q HN 1.068 nan 8.270 nan 0.000 0.497 804 G N 0.699 109.502 108.800 0.005 0.000 2.782 804 G HA2 -0.241 3.720 3.960 0.001 0.000 0.228 804 G HA3 -0.241 3.720 3.960 0.001 0.000 0.228 804 G C -0.189 174.707 174.900 -0.005 0.000 1.372 804 G CA -0.253 44.845 45.100 -0.004 0.000 0.862 804 G HN 0.390 nan 8.290 nan 0.000 0.547 805 V N -2.209 117.698 119.914 -0.011 0.000 3.103 805 V HA 0.813 4.933 4.120 0.001 0.000 0.318 805 V C 1.098 177.194 176.094 0.003 0.000 1.114 805 V CA -1.275 61.020 62.300 -0.008 0.000 1.020 805 V CB 1.660 33.472 31.823 -0.018 0.000 1.085 805 V HN 1.061 nan 8.190 nan 0.000 0.446 806 I N 2.180 122.754 120.570 0.007 0.000 2.742 806 I HA 0.225 4.396 4.170 0.001 0.000 0.287 806 I C 1.524 177.676 176.117 0.058 0.000 1.186 806 I CA 1.196 62.515 61.300 0.033 0.000 1.417 806 I CB 0.673 38.684 38.000 0.017 0.000 1.377 806 I HN 0.953 nan 8.210 nan 0.000 0.556 807 G N 7.160 116.061 108.800 0.169 0.000 2.762 807 G HA2 0.307 4.267 3.960 0.001 0.000 0.209 807 G HA3 0.307 4.267 3.960 0.001 0.000 0.209 807 G C 0.275 175.381 174.900 0.343 0.000 1.134 807 G CA 0.180 45.521 45.100 0.400 0.000 0.781 807 G HN 0.560 nan 8.290 nan 0.000 0.528 808 I N -0.796 119.903 120.570 0.216 0.000 2.771 808 I HA 0.264 4.435 4.170 0.001 0.000 0.291 808 I C -1.587 174.590 176.117 0.101 0.000 1.527 808 I CA -0.818 60.573 61.300 0.151 0.000 1.024 808 I CB 1.856 39.953 38.000 0.162 0.000 1.388 808 I HN -0.043 nan 8.210 nan 0.000 0.447 809 Q N 3.842 123.679 119.800 0.062 0.000 2.286 809 Q HA 0.235 4.576 4.340 0.001 0.000 0.257 809 Q C -0.317 175.704 176.000 0.035 0.000 0.941 809 Q CA -0.139 55.687 55.803 0.037 0.000 0.912 809 Q CB 1.378 30.123 28.738 0.012 0.000 1.192 809 Q HN 0.551 nan 8.270 nan 0.000 0.410 810 T N 2.298 116.873 114.554 0.034 0.000 3.213 810 T HA 0.075 4.426 4.350 0.001 0.000 0.240 810 T C 0.145 174.853 174.700 0.012 0.000 1.033 810 T CA -0.109 62.011 62.100 0.034 0.000 1.087 810 T CB -0.150 68.749 68.868 0.051 0.000 1.119 810 T HN 0.570 nan 8.240 nan 0.000 0.571 811 T N 1.091 115.638 114.554 -0.012 0.000 2.724 811 T HA 0.003 4.354 4.350 0.001 0.000 0.324 811 T C 1.631 176.315 174.700 -0.027 0.000 1.071 811 T CA -0.117 61.966 62.100 -0.029 0.000 1.061 811 T CB 0.539 69.371 68.868 -0.061 0.000 0.990 811 T HN 0.390 nan 8.240 nan 0.000 0.543 812 E N 1.718 121.903 120.200 -0.025 0.000 2.118 812 E HA -0.155 4.196 4.350 0.001 0.000 0.195 812 E C 2.205 178.790 176.600 -0.025 0.000 0.992 812 E CA 1.011 57.402 56.400 -0.015 0.000 0.804 812 E CB -0.274 29.420 29.700 -0.010 0.000 0.741 812 E HN 0.589 nan 8.360 nan 0.000 0.458 813 R N 0.889 121.345 120.500 -0.074 0.000 2.070 813 R HA -0.145 4.196 4.340 0.001 0.000 0.232 813 R C 1.926 178.142 176.300 -0.140 0.000 1.138 813 R CA 1.657 57.674 56.100 -0.137 0.000 0.936 813 R CB -0.118 30.016 30.300 -0.277 0.000 0.839 813 R HN 0.073 nan 8.270 nan 0.000 0.429 814 N N -0.403 118.192 118.700 -0.174 0.000 2.069 814 N HA -0.074 4.667 4.740 0.001 0.000 0.191 814 N C 0.961 176.529 175.510 0.097 0.000 1.031 814 N CA 1.445 54.485 53.050 -0.016 0.000 0.852 814 N CB -0.530 37.946 38.487 -0.018 0.000 1.018 814 N HN 0.538 nan 8.380 nan 0.000 0.423 815 G N 0.168 108.999 108.800 0.051 0.000 2.698 815 G HA2 -0.264 3.696 3.960 0.001 0.000 0.233 815 G HA3 -0.264 3.696 3.960 0.001 0.000 0.233 815 G C -0.693 174.245 174.900 0.062 0.000 1.352 815 G CA -0.331 44.804 45.100 0.060 0.000 0.879 815 G HN 0.143 nan 8.290 nan 0.000 0.567 816 K N -0.458 119.978 120.400 0.061 0.000 2.258 816 K HA 0.403 4.723 4.320 0.001 0.000 0.264 816 K C 0.628 177.270 176.600 0.070 0.000 1.007 816 K CA -0.797 55.527 56.287 0.062 0.000 0.941 816 K CB 1.095 33.628 32.500 0.056 0.000 0.966 816 K HN 0.701 nan 8.250 nan 0.000 0.480 817 L N 2.927 124.196 121.223 0.076 0.000 2.513 817 L HA -0.061 4.280 4.340 0.001 0.000 0.272 817 L C 0.863 177.768 176.870 0.060 0.000 1.187 817 L CA 0.522 55.407 54.840 0.076 0.000 0.895 817 L CB 0.624 42.744 42.059 0.102 0.000 1.147 817 L HN 0.459 nan 8.230 nan 0.000 0.483 818 V N 4.620 124.560 119.914 0.042 0.000 2.575 818 V HA 0.239 4.359 4.120 0.001 0.000 0.242 818 V C 0.862 176.965 176.094 0.016 0.000 1.045 818 V CA 0.870 63.190 62.300 0.033 0.000 1.065 818 V CB -0.360 31.480 31.823 0.028 0.000 0.717 818 V HN 0.891 nan 8.190 nan 0.000 0.467 819 R N -0.603 119.888 120.500 -0.015 0.000 2.634 819 R HA 0.618 4.958 4.340 0.001 0.000 0.263 819 R C -1.837 174.368 176.300 -0.159 0.000 1.060 819 R CA -0.021 56.043 56.100 -0.061 0.000 0.898 819 R CB 1.730 32.004 30.300 -0.043 0.000 1.253 819 R HN 0.177 nan 8.270 nan 0.000 0.461 820 A N 2.745 125.386 122.820 -0.299 0.000 2.331 820 A HA 0.739 5.060 4.320 0.001 0.000 0.320 820 A C -1.450 175.889 177.584 -0.408 0.000 1.138 820 A CA -0.646 51.058 52.037 -0.555 0.000 0.790 820 A CB 2.028 20.125 19.000 -1.506 0.000 1.206 820 A HN 0.489 nan 8.150 nan 0.000 0.470 821 V N 4.244 123.973 119.914 -0.308 0.000 2.733 821 V HA 0.433 4.554 4.120 0.001 0.000 0.306 821 V C -0.995 175.009 176.094 -0.150 0.000 1.084 821 V CA -0.789 61.398 62.300 -0.188 0.000 0.905 821 V CB 1.816 33.572 31.823 -0.111 0.000 1.010 821 V HN 0.930 nan 8.190 nan 0.000 0.424 822 L N 6.788 127.941 121.223 -0.116 0.000 2.410 822 L HA 0.412 4.753 4.340 0.001 0.000 0.273 822 L C -0.670 176.180 176.870 -0.034 0.000 1.144 822 L CA -0.065 54.733 54.840 -0.071 0.000 0.863 822 L CB 0.935 42.955 42.059 -0.065 0.000 1.140 822 L HN 0.605 nan 8.230 nan 0.000 0.463 823 L N 4.673 125.898 121.223 0.004 0.000 2.289 823 L HA 0.389 4.730 4.340 0.001 0.000 0.285 823 L C 0.864 177.754 176.870 0.033 0.000 1.049 823 L CA -0.514 54.335 54.840 0.016 0.000 0.804 823 L CB 1.478 43.554 42.059 0.029 0.000 1.195 823 L HN 0.619 nan 8.230 nan 0.000 0.428 824 G N 0.839 109.647 108.800 0.013 0.000 2.569 824 G HA2 0.174 4.135 3.960 0.001 0.000 0.249 824 G HA3 0.174 4.135 3.960 0.001 0.000 0.249 824 G C 0.957 175.873 174.900 0.026 0.000 1.216 824 G CA -0.018 45.093 45.100 0.018 0.000 0.845 824 G HN 0.789 nan 8.290 nan 0.000 0.568 825 S N -0.689 115.030 115.700 0.033 0.000 2.423 825 S HA -0.143 4.327 4.470 0.001 0.000 0.231 825 S C 1.905 176.509 174.600 0.006 0.000 1.014 825 S CA 1.500 59.720 58.200 0.034 0.000 0.965 825 S CB -0.261 62.965 63.200 0.043 0.000 0.785 825 S HN 0.902 nan 8.310 nan 0.000 0.495 826 T N -1.176 113.378 114.554 -0.000 0.000 3.145 826 T HA 0.246 4.596 4.350 0.001 0.000 0.255 826 T C -0.425 174.263 174.700 -0.020 0.000 1.039 826 T CA -0.583 61.511 62.100 -0.010 0.000 0.928 826 T CB -0.347 68.518 68.868 -0.005 0.000 1.029 826 T HN 0.009 nan 8.240 nan 0.000 0.554 827 D N 3.032 123.419 120.400 -0.023 0.000 2.425 827 D HA 0.144 4.784 4.640 0.001 0.000 0.247 827 D C 0.371 176.643 176.300 -0.045 0.000 1.147 827 D CA 0.220 54.201 54.000 -0.032 0.000 0.879 827 D CB 0.653 41.434 40.800 -0.031 0.000 1.179 827 D HN 0.417 nan 8.370 nan 0.000 0.456 828 E N 0.702 120.873 120.200 -0.048 0.000 2.373 828 E HA 0.181 4.532 4.350 0.001 0.000 0.267 828 E C -0.529 176.022 176.600 -0.082 0.000 1.032 828 E CA -0.193 56.165 56.400 -0.069 0.000 0.889 828 E CB 1.337 30.995 29.700 -0.069 0.000 0.984 828 E HN 0.125 nan 8.360 nan 0.000 0.425 829 V N 4.382 124.232 119.914 -0.107 0.000 2.459 829 V HA 0.291 4.412 4.120 0.001 0.000 0.295 829 V C -0.429 175.549 176.094 -0.194 0.000 1.029 829 V CA -0.722 61.504 62.300 -0.123 0.000 0.874 829 V CB 1.451 33.213 31.823 -0.102 0.000 0.985 829 V HN 0.589 nan 8.190 nan 0.000 0.438 830 M N 6.179 125.635 119.600 -0.240 0.000 2.311 830 M HA 0.618 5.099 4.480 0.001 0.000 0.325 830 M C -0.925 175.220 176.300 -0.257 0.000 1.061 830 M CA -0.093 54.968 55.300 -0.398 0.000 0.957 830 M CB 1.546 33.604 32.600 -0.903 0.000 1.646 830 M HN 0.326 nan 8.290 nan 0.000 0.434 831 L N 4.581 125.667 121.223 -0.227 0.000 2.305 831 L HA 0.759 5.100 4.340 0.001 0.000 0.284 831 L C -0.868 175.926 176.870 -0.126 0.000 1.013 831 L CA -0.631 54.124 54.840 -0.142 0.000 0.819 831 L CB 1.356 43.346 42.059 -0.115 0.000 1.227 831 L HN 0.731 nan 8.230 nan 0.000 0.417 832 I N 2.337 122.862 120.570 -0.074 0.000 2.447 832 I HA 0.542 4.713 4.170 0.001 0.000 0.287 832 I C 0.282 176.411 176.117 0.019 0.000 1.023 832 I CA 0.089 61.373 61.300 -0.025 0.000 1.083 832 I CB 1.906 39.899 38.000 -0.011 0.000 1.245 832 I HN 0.634 nan 8.210 nan 0.000 0.434 833 S N 4.089 119.800 115.700 0.018 0.000 2.661 833 S HA 0.238 4.708 4.470 0.001 0.000 0.265 833 S C 0.874 175.502 174.600 0.047 0.000 1.225 833 S CA -0.033 58.181 58.200 0.023 0.000 0.986 833 S CB 0.866 64.070 63.200 0.006 0.000 1.008 833 S HN 0.777 nan 8.310 nan 0.000 0.565 834 D N 0.526 120.948 120.400 0.037 0.000 2.218 834 D HA 0.010 4.651 4.640 0.001 0.000 0.204 834 D C 1.059 177.381 176.300 0.037 0.000 0.976 834 D CA 1.364 55.388 54.000 0.039 0.000 0.853 834 D CB -0.357 40.460 40.800 0.029 0.000 0.939 834 D HN 0.775 nan 8.370 nan 0.000 0.481 835 G N -1.605 107.214 108.800 0.031 0.000 4.683 835 G HA2 0.422 4.382 3.960 0.001 0.000 0.273 835 G HA3 0.422 4.382 3.960 0.001 0.000 0.273 835 G C 0.639 175.555 174.900 0.027 0.000 1.065 835 G CA 0.176 45.292 45.100 0.028 0.000 0.837 835 G HN 0.309 nan 8.290 nan 0.000 0.526 836 G N 0.068 108.889 108.800 0.036 0.000 2.141 836 G HA2 -0.142 3.818 3.960 0.001 0.000 0.195 836 G HA3 -0.142 3.818 3.960 0.001 0.000 0.195 836 G C -0.007 174.908 174.900 0.025 0.000 1.012 836 G CA 0.033 45.155 45.100 0.036 0.000 0.696 836 G HN 0.727 nan 8.290 nan 0.000 0.508 837 T N 1.018 115.583 114.554 0.018 0.000 2.792 837 T HA 0.680 5.031 4.350 0.001 0.000 0.280 837 T C -0.346 174.348 174.700 -0.010 0.000 0.990 837 T CA -0.531 61.568 62.100 -0.002 0.000 0.960 837 T CB 2.273 71.131 68.868 -0.017 0.000 0.939 837 T HN 0.447 nan 8.240 nan 0.000 0.439 838 L N 4.796 126.002 121.223 -0.028 0.000 2.385 838 L HA 0.828 5.169 4.340 0.001 0.000 0.273 838 L C -0.928 175.876 176.870 -0.109 0.000 0.990 838 L CA -0.978 53.820 54.840 -0.071 0.000 0.821 838 L CB 1.593 43.624 42.059 -0.047 0.000 1.279 838 L HN 0.583 nan 8.230 nan 0.000 0.412 839 V N 3.278 123.103 119.914 -0.148 0.000 2.656 839 V HA 0.676 4.796 4.120 0.001 0.000 0.307 839 V C -0.853 175.121 176.094 -0.201 0.000 1.051 839 V CA -0.789 61.422 62.300 -0.148 0.000 0.893 839 V CB 2.094 33.848 31.823 -0.115 0.000 0.999 839 V HN 0.853 nan 8.190 nan 0.000 0.426 840 R N 3.063 123.453 120.500 -0.182 0.000 2.514 840 R HA 0.831 5.172 4.340 0.001 0.000 0.301 840 R C -0.871 175.344 176.300 -0.142 0.000 0.962 840 R CA -0.465 55.517 56.100 -0.198 0.000 0.882 840 R CB 2.287 32.472 30.300 -0.191 0.000 1.143 840 R HN 0.945 nan 8.270 nan 0.000 0.452 841 T N 0.946 115.418 114.554 -0.136 0.000 2.883 841 T HA 0.366 4.717 4.350 0.001 0.000 0.301 841 T C -0.480 174.161 174.700 -0.098 0.000 1.158 841 T CA -0.987 61.049 62.100 -0.106 0.000 1.007 841 T CB 2.297 71.106 68.868 -0.099 0.000 1.186 841 T HN 0.222 nan 8.240 nan 0.000 0.499 842 R N 0.612 121.062 120.500 -0.082 0.000 2.441 842 R HA 0.408 4.748 4.340 0.001 0.000 0.284 842 R C 1.604 177.855 176.300 -0.081 0.000 1.070 842 R CA 0.040 56.095 56.100 -0.074 0.000 1.047 842 R CB 0.926 31.188 30.300 -0.063 0.000 1.016 842 R HN 0.979 nan 8.270 nan 0.000 0.477 843 G N 1.086 109.840 108.800 -0.077 0.000 2.469 843 G HA2 -0.310 3.651 3.960 0.001 0.000 0.219 843 G HA3 -0.310 3.651 3.960 0.001 0.000 0.219 843 G C 1.240 176.072 174.900 -0.113 0.000 1.150 843 G CA 1.173 46.221 45.100 -0.086 0.000 0.763 843 G HN 0.693 nan 8.290 nan 0.000 0.561 844 S N 0.261 115.901 115.700 -0.101 0.000 2.493 844 S HA -0.024 4.446 4.470 0.001 0.000 0.243 844 S C 1.604 176.133 174.600 -0.118 0.000 0.991 844 S CA 1.323 59.453 58.200 -0.118 0.000 0.957 844 S CB -0.010 63.143 63.200 -0.078 0.000 0.756 844 S HN 0.404 nan 8.310 nan 0.000 0.521 845 E N 0.225 120.363 120.200 -0.102 0.000 2.481 845 E HA 0.356 4.707 4.350 0.001 0.000 0.198 845 E C -0.002 176.545 176.600 -0.089 0.000 1.027 845 E CA -0.149 56.199 56.400 -0.087 0.000 0.900 845 E CB 0.263 29.920 29.700 -0.072 0.000 0.993 845 E HN 0.592 nan 8.360 nan 0.000 0.482 846 I N 1.792 122.298 120.570 -0.107 0.000 2.428 846 I HA 0.003 4.174 4.170 0.001 0.000 0.289 846 I C 0.406 176.464 176.117 -0.099 0.000 1.019 846 I CA -0.139 61.105 61.300 -0.092 0.000 1.351 846 I CB 1.129 39.076 38.000 -0.088 0.000 1.412 846 I HN -0.220 nan 8.210 nan 0.000 0.513 847 S N 6.264 121.927 115.700 -0.061 0.000 2.546 847 S HA 0.127 4.597 4.470 0.001 0.000 0.290 847 S C 0.100 174.675 174.600 -0.042 0.000 1.290 847 S CA -0.344 57.829 58.200 -0.045 0.000 1.069 847 S CB 0.047 63.238 63.200 -0.015 0.000 0.846 847 S HN 0.424 nan 8.310 nan 0.000 0.495 848 R N 1.885 122.358 120.500 -0.045 0.000 2.298 848 R HA 0.531 4.872 4.340 0.001 0.000 0.310 848 R C -0.660 175.669 176.300 0.048 0.000 1.068 848 R CA -0.311 55.792 56.100 0.006 0.000 0.957 848 R CB 0.535 30.848 30.300 0.021 0.000 1.003 848 R HN 0.373 nan 8.270 nan 0.000 0.454 849 V N 1.056 121.015 119.914 0.075 0.000 3.159 849 V HA 0.518 4.639 4.120 0.001 0.000 0.308 849 V C 0.653 176.786 176.094 0.065 0.000 1.190 849 V CA -1.274 61.061 62.300 0.059 0.000 1.037 849 V CB 2.041 33.892 31.823 0.047 0.000 1.060 849 V HN 0.917 nan 8.190 nan 0.000 0.437 850 G N 0.255 109.075 108.800 0.034 0.000 2.699 850 G HA2 0.257 4.217 3.960 0.001 0.000 0.246 850 G HA3 0.257 4.217 3.960 0.001 0.000 0.246 850 G C 0.614 175.508 174.900 -0.011 0.000 1.219 850 G CA -0.048 45.055 45.100 0.004 0.000 0.866 850 G HN 0.792 nan 8.290 nan 0.000 0.572 851 R N -0.187 120.261 120.500 -0.088 0.000 2.088 851 R HA -0.105 4.236 4.340 0.001 0.000 0.232 851 R C 1.456 177.723 176.300 -0.056 0.000 1.136 851 R CA 1.489 57.496 56.100 -0.155 0.000 0.926 851 R CB -0.360 29.723 30.300 -0.361 0.000 0.837 851 R HN 0.682 nan 8.270 nan 0.000 0.429 852 N N 0.775 119.441 118.700 -0.058 0.000 3.303 852 N HA -0.027 4.714 4.740 0.001 0.000 0.304 852 N C -1.091 174.414 175.510 -0.008 0.000 1.302 852 N CA -0.118 52.917 53.050 -0.025 0.000 1.213 852 N CB 0.222 38.689 38.487 -0.034 0.000 1.481 852 N HN 0.266 nan 8.380 nan 0.000 0.546 853 T N -2.285 112.273 114.554 0.007 0.000 2.812 853 T HA 0.262 4.613 4.350 0.001 0.000 0.294 853 T C -0.547 174.165 174.700 0.020 0.000 1.159 853 T CA -0.885 61.221 62.100 0.009 0.000 1.008 853 T CB 1.983 70.858 68.868 0.012 0.000 1.289 853 T HN 0.309 nan 8.240 nan 0.000 0.514 854 Q N 0.465 120.269 119.800 0.008 0.000 2.427 854 Q HA 0.678 5.019 4.340 0.001 0.000 0.232 854 Q C 0.633 176.648 176.000 0.025 0.000 1.018 854 Q CA -1.158 54.647 55.803 0.002 0.000 0.965 854 Q CB 0.502 29.213 28.738 -0.046 0.000 1.232 854 Q HN 1.024 nan 8.270 nan 0.000 0.510 855 G N 0.026 108.845 108.800 0.033 0.000 2.647 855 G HA2 0.248 4.209 3.960 0.001 0.000 0.234 855 G HA3 0.248 4.209 3.960 0.001 0.000 0.234 855 G C -0.598 174.388 174.900 0.144 0.000 1.252 855 G CA -0.467 44.717 45.100 0.140 0.000 0.846 855 G HN 0.333 nan 8.290 nan 0.000 0.589 856 V N 0.705 120.717 119.914 0.163 0.000 2.630 856 V HA 0.338 4.458 4.120 0.001 0.000 0.305 856 V C 0.851 177.060 176.094 0.191 0.000 1.046 856 V CA -0.596 61.798 62.300 0.157 0.000 0.934 856 V CB 1.976 33.841 31.823 0.070 0.000 1.003 856 V HN 0.876 nan 8.190 nan 0.000 0.451 857 T N 5.813 120.454 114.554 0.145 0.000 2.908 857 T HA 0.187 4.537 4.350 0.001 0.000 0.301 857 T C 0.927 175.557 174.700 -0.116 0.000 1.019 857 T CA 0.468 62.502 62.100 -0.112 0.000 1.152 857 T CB 0.258 69.059 68.868 -0.111 0.000 0.966 857 T HN 0.478 nan 8.240 nan 0.000 0.540 858 L N 2.830 123.942 121.223 -0.185 0.000 2.730 858 L HA 0.550 4.890 4.340 0.001 0.000 0.236 858 L C 0.463 177.253 176.870 -0.134 0.000 1.061 858 L CA 0.135 54.902 54.840 -0.122 0.000 0.898 858 L CB 0.509 42.514 42.059 -0.091 0.000 1.270 858 L HN 0.510 nan 8.230 nan 0.000 0.500 859 I N -0.180 120.283 120.570 -0.177 0.000 2.644 859 I HA 0.353 4.523 4.170 0.001 0.000 0.291 859 I C -1.032 174.983 176.117 -0.171 0.000 1.180 859 I CA -0.643 60.570 61.300 -0.146 0.000 1.040 859 I CB 1.828 39.756 38.000 -0.119 0.000 1.255 859 I HN -0.073 nan 8.210 nan 0.000 0.422 860 R N 7.110 127.535 120.500 -0.125 0.000 2.265 860 R HA 0.601 4.942 4.340 0.001 0.000 0.314 860 R C -1.295 174.957 176.300 -0.080 0.000 1.053 860 R CA -0.365 55.670 56.100 -0.108 0.000 0.931 860 R CB 0.841 31.096 30.300 -0.076 0.000 1.024 860 R HN 0.589 nan 8.270 nan 0.000 0.457 861 L N 1.322 122.501 121.223 -0.073 0.000 2.354 861 L HA 0.411 4.752 4.340 0.001 0.000 0.269 861 L C 0.453 177.309 176.870 -0.023 0.000 1.005 861 L CA -0.749 54.064 54.840 -0.044 0.000 0.819 861 L CB 2.150 44.183 42.059 -0.043 0.000 1.311 861 L HN 0.528 nan 8.230 nan 0.000 0.423 862 S N 0.902 116.595 115.700 -0.012 0.000 2.589 862 S HA 0.155 4.625 4.470 0.001 0.000 0.265 862 S C 0.062 174.665 174.600 0.005 0.000 1.342 862 S CA -0.556 57.642 58.200 -0.002 0.000 1.005 862 S CB 0.604 63.804 63.200 0.000 0.000 0.909 862 S HN 0.331 nan 8.310 nan 0.000 0.555 863 K N 0.674 121.080 120.400 0.010 0.000 2.401 863 K HA 0.246 4.566 4.320 0.001 0.000 0.278 863 K C 1.309 177.918 176.600 0.015 0.000 1.018 863 K CA 1.060 57.357 56.287 0.016 0.000 0.981 863 K CB 0.362 32.872 32.500 0.016 0.000 0.933 863 K HN 0.943 nan 8.250 nan 0.000 0.477 864 G N 2.847 111.659 108.800 0.018 0.000 2.299 864 G HA2 -0.275 3.686 3.960 0.001 0.000 0.237 864 G HA3 -0.275 3.686 3.960 0.001 0.000 0.237 864 G C 0.216 175.126 174.900 0.018 0.000 1.027 864 G CA 0.345 45.456 45.100 0.018 0.000 0.619 864 G HN 0.611 nan 8.290 nan 0.000 0.513 865 E N 1.090 121.299 120.200 0.015 0.000 2.283 865 E HA 0.575 4.926 4.350 0.001 0.000 0.278 865 E C -0.112 176.496 176.600 0.013 0.000 1.027 865 E CA -0.283 56.125 56.400 0.012 0.000 0.843 865 E CB 0.440 30.143 29.700 0.004 0.000 1.062 865 E HN 0.332 nan 8.360 nan 0.000 0.401 866 K N 3.167 123.577 120.400 0.017 0.000 2.318 866 K HA 0.341 4.661 4.320 0.001 0.000 0.249 866 K C -0.634 175.975 176.600 0.014 0.000 0.942 866 K CA -0.807 55.491 56.287 0.019 0.000 0.808 866 K CB 1.511 34.028 32.500 0.029 0.000 1.189 866 K HN 0.463 nan 8.250 nan 0.000 0.428 867 L N 3.634 124.861 121.223 0.007 0.000 2.584 867 L HA -0.078 4.262 4.340 0.001 0.000 0.272 867 L C 0.948 177.833 176.870 0.025 0.000 1.195 867 L CA 0.927 55.770 54.840 0.004 0.000 0.920 867 L CB 0.674 42.729 42.059 -0.006 0.000 1.173 867 L HN 0.860 nan 8.230 nan 0.000 0.489 868 Q N 3.910 123.732 119.800 0.036 0.000 2.442 868 Q HA 0.251 4.592 4.340 0.001 0.000 0.228 868 Q C -0.232 175.809 176.000 0.068 0.000 0.902 868 Q CA 0.516 56.353 55.803 0.057 0.000 0.933 868 Q CB 0.793 29.576 28.738 0.075 0.000 1.071 868 Q HN 0.791 nan 8.270 nan 0.000 0.562 869 A N 0.132 122.989 122.820 0.062 0.000 2.549 869 A HA 0.626 4.946 4.320 0.001 0.000 0.297 869 A C -1.576 176.020 177.584 0.020 0.000 1.061 869 A CA -0.536 51.545 52.037 0.074 0.000 0.690 869 A CB 2.215 21.319 19.000 0.173 0.000 1.287 869 A HN 0.033 nan 8.150 nan 0.000 0.402 870 V N 2.466 122.391 119.914 0.019 0.000 2.525 870 V HA 0.574 4.695 4.120 0.001 0.000 0.299 870 V C -0.724 175.375 176.094 0.008 0.000 1.034 870 V CA -0.566 61.724 62.300 -0.015 0.000 0.863 870 V CB 1.524 33.327 31.823 -0.033 0.000 0.999 870 V HN 0.915 nan 8.190 nan 0.000 0.423 871 E N 3.900 124.102 120.200 0.005 0.000 2.336 871 E HA 0.689 5.039 4.350 0.001 0.000 0.267 871 E C -0.832 175.772 176.600 0.006 0.000 0.906 871 E CA -0.910 55.523 56.400 0.056 0.000 0.781 871 E CB 3.406 33.228 29.700 0.204 0.000 1.261 871 E HN 0.807 nan 8.360 nan 0.000 0.436 872 R N 0.323 120.831 120.500 0.013 0.000 2.744 872 R HA 0.756 5.097 4.340 0.001 0.000 0.279 872 R C -1.279 175.013 176.300 -0.013 0.000 0.977 872 R CA -1.005 55.084 56.100 -0.019 0.000 0.906 872 R CB 1.270 31.552 30.300 -0.031 0.000 1.197 872 R HN 0.291 nan 8.270 nan 0.000 0.463 873 L N 1.540 122.748 121.223 -0.026 0.000 2.409 873 L HA 0.399 4.740 4.340 0.001 0.000 0.272 873 L C -1.642 175.204 176.870 -0.041 0.000 0.980 873 L CA -0.383 54.436 54.840 -0.036 0.000 0.826 873 L CB 2.087 44.142 42.059 -0.006 0.000 1.268 873 L HN 0.829 nan 8.230 nan 0.000 0.407 874 D N 4.177 124.543 120.400 -0.055 0.000 2.454 874 D HA 0.635 5.275 4.640 0.001 0.000 0.225 874 D C -0.082 176.192 176.300 -0.042 0.000 1.081 874 D CA -0.062 53.914 54.000 -0.040 0.000 0.864 874 D CB 1.369 42.146 40.800 -0.039 0.000 1.040 874 D HN 0.770 nan 8.370 nan 0.000 0.517 875 A N 0.000 122.813 122.820 -0.012 0.000 2.254 875 A HA 0.000 4.321 4.320 0.001 0.000 0.244 875 A CA 0.000 52.049 52.037 0.020 0.000 0.836 875 A CB 0.000 19.038 19.000 0.063 0.000 0.831 875 A HN 0.000 nan 8.150 nan 0.000 0.486