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 3cbl_1_A DATA FIRST_RESID 446 DATA SEQUENCE SMIPEVQKPL HEQLWYHGAI PRAEVAELLV HSGDFLVRES QXXQEYVLSV DATA SEQUENCE XXXXXPRHFI IXXXXNLYRL XXXXFPSIPL LIDHLLSTQQ PLXXXXXVVL DATA SEQUENCE HRAVPKDKWV LNHEDLVLGE QIGRGNFGEV FSGRLRADNT LVAVKSCRET DATA SEQUENCE LPPDLKAKFL QEARILKQYS HPNIVRLIGV CTQKQPIYIV MELVQGGDFL DATA SEQUENCE TFLRTEGARL RVKTLLQMVG DAAAGMEYLE SKCCIHRDLA ARNCLVTEKN DATA SEQUENCE VLKISDFGMS REEADGVYAA SGGLRQVPVK WTAPEALNYG RYSSESDVWS DATA SEQUENCE FGILLWETFS LGASPYPNLS NQQTREFVEK GGRLPCPELC PDAVFRLMEQ DATA SEQUENCE CWAYEPGQRP SFSTIYQELQ SIRKRH 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 446 S HA 0.000 nan 4.470 nan 0.000 0.327 446 S C 0.000 174.598 174.600 -0.004 0.000 1.055 446 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 446 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 447 M N 1.859 121.457 119.600 -0.003 0.000 2.383 447 M HA 0.535 5.036 4.480 0.035 0.000 0.325 447 M C -1.476 174.822 176.300 -0.003 0.000 1.092 447 M CA -1.080 54.218 55.300 -0.004 0.000 0.961 447 M CB 1.098 33.695 32.600 -0.004 0.000 1.672 447 M HN 0.720 nan 8.290 nan 0.000 0.438 448 I N 6.090 126.657 120.570 -0.005 0.000 2.471 448 I HA 0.242 4.433 4.170 0.035 0.000 0.286 448 I C -1.927 174.188 176.117 -0.002 0.000 1.079 448 I CA -1.791 59.507 61.300 -0.004 0.000 1.398 448 I CB 0.319 38.314 38.000 -0.007 0.000 1.403 448 I HN 0.490 nan 8.210 nan 0.000 0.530 449 P HA 0.023 nan 4.420 nan 0.000 0.266 449 P C 0.734 178.037 177.300 0.006 0.000 1.195 449 P CA 0.020 63.124 63.100 0.006 0.000 0.768 449 P CB 0.836 32.542 31.700 0.011 0.000 0.838 450 E N 2.321 122.528 120.200 0.012 0.000 2.085 450 E HA -0.161 4.210 4.350 0.035 0.000 0.194 450 E C 1.487 178.100 176.600 0.022 0.000 0.994 450 E CA 1.465 57.872 56.400 0.012 0.000 0.801 450 E CB -0.832 28.887 29.700 0.033 0.000 0.743 450 E HN 0.185 nan 8.360 nan 0.000 0.453 451 V N 0.274 120.213 119.914 0.042 0.000 2.720 451 V HA -0.201 3.940 4.120 0.035 0.000 0.256 451 V C 2.166 178.276 176.094 0.025 0.000 1.082 451 V CA 1.710 64.041 62.300 0.052 0.000 1.101 451 V CB -0.528 31.318 31.823 0.039 0.000 0.693 451 V HN 0.221 nan 8.190 nan 0.000 0.479 452 Q N -0.955 118.853 119.800 0.013 0.000 2.444 452 Q HA 0.096 4.457 4.340 0.035 0.000 0.206 452 Q C 0.858 176.852 176.000 -0.010 0.000 0.948 452 Q CA 0.203 56.011 55.803 0.007 0.000 0.946 452 Q CB -0.103 28.640 28.738 0.009 0.000 1.027 452 Q HN 0.733 nan 8.270 nan 0.000 0.513 453 K N 1.745 122.130 120.400 -0.026 0.000 2.144 453 K HA 0.288 4.629 4.320 0.035 0.000 0.270 453 K C -2.425 174.129 176.600 -0.077 0.000 1.005 453 K CA -2.044 54.213 56.287 -0.050 0.000 0.932 453 K CB 0.686 33.145 32.500 -0.067 0.000 1.021 453 K HN 0.102 nan 8.250 nan 0.000 0.462 454 P HA -0.096 nan 4.420 nan 0.000 0.267 454 P C 0.623 177.814 177.300 -0.181 0.000 1.200 454 P CA -0.213 62.824 63.100 -0.105 0.000 0.772 454 P CB 0.553 32.212 31.700 -0.068 0.000 0.855 455 L N 3.474 124.532 121.223 -0.274 0.000 1.997 455 L HA -0.259 4.102 4.340 0.035 0.000 0.216 455 L C 2.539 179.136 176.870 -0.454 0.000 1.074 455 L CA 2.327 56.883 54.840 -0.473 0.000 0.763 455 L CB -1.896 39.755 42.059 -0.679 0.000 0.890 455 L HN 0.569 nan 8.230 nan 0.000 0.434 456 H N -0.684 118.149 119.070 -0.395 0.000 2.437 456 H HA -0.213 4.366 4.556 0.038 0.000 0.296 456 H C 1.862 177.132 175.328 -0.095 0.000 1.121 456 H CA 2.285 58.232 56.048 -0.168 0.000 1.255 456 H CB 0.057 29.767 29.762 -0.088 0.000 1.366 456 H HN 0.625 nan 8.280 nan 0.000 0.512 457 E N -0.189 119.966 120.200 -0.076 0.000 2.474 457 E HA -0.012 4.359 4.350 0.035 0.000 0.194 457 E C 0.154 176.600 176.600 -0.256 0.000 1.041 457 E CA -0.183 56.145 56.400 -0.120 0.000 0.874 457 E CB 0.375 30.038 29.700 -0.063 0.000 0.914 457 E HN 0.500 nan 8.360 nan 0.000 0.498 458 Q N 0.780 120.328 119.800 -0.419 0.000 2.314 458 Q HA 0.096 4.457 4.340 0.035 0.000 0.258 458 Q C 1.336 176.963 176.000 -0.623 0.000 0.954 458 Q CA 0.129 55.497 55.803 -0.726 0.000 0.890 458 Q CB 1.385 29.233 28.738 -1.483 0.000 1.210 458 Q HN 0.279 nan 8.270 nan 0.000 0.410 459 L N 1.359 122.270 121.223 -0.519 0.000 2.191 459 L HA -0.123 4.237 4.340 0.035 0.000 0.212 459 L C 1.690 178.447 176.870 -0.189 0.000 1.103 459 L CA 1.067 55.737 54.840 -0.283 0.000 0.769 459 L CB -0.283 41.696 42.059 -0.133 0.000 0.908 459 L HN 0.721 nan 8.230 nan 0.000 0.438 460 W N -2.044 119.265 121.300 0.015 0.000 3.239 460 W HA 0.150 4.822 4.660 0.021 0.000 0.368 460 W C 0.303 176.989 176.519 0.278 0.000 1.154 460 W CA -0.768 56.650 57.345 0.122 0.000 1.860 460 W CB -0.827 28.637 29.460 0.007 0.000 1.094 460 W HN -0.023 nan 8.180 nan 0.000 0.643 461 Y N 2.748 123.034 120.300 -0.022 0.000 2.383 461 Y HA 0.195 4.763 4.550 0.030 0.000 0.344 461 Y C 0.936 176.854 175.900 0.029 0.000 0.986 461 Y CA 0.100 58.237 58.100 0.062 0.000 1.175 461 Y CB 0.367 38.693 38.460 -0.223 0.000 1.152 461 Y HN 0.026 nan 8.280 nan 0.000 0.511 462 H N 4.595 123.405 119.070 -0.432 0.000 2.594 462 H HA 0.164 4.734 4.556 0.024 0.000 0.279 462 H C 1.514 176.532 175.328 -0.517 0.000 1.042 462 H CA 0.209 56.037 56.048 -0.367 0.000 1.177 462 H CB 0.625 30.319 29.762 -0.114 0.000 1.524 462 H HN 1.101 nan 8.280 nan 0.000 0.537 463 G N 1.897 110.096 108.800 -1.002 0.000 2.665 463 G HA2 -0.454 3.527 3.960 0.035 0.000 0.326 463 G HA3 -0.454 3.527 3.960 0.035 0.000 0.326 463 G C 1.083 175.903 174.900 -0.135 0.000 1.231 463 G CA 0.832 45.587 45.100 -0.575 0.000 0.992 463 G HN 0.484 nan 8.290 nan 0.000 0.549 464 A N 0.003 122.782 122.820 -0.069 0.000 2.411 464 A HA 0.634 4.975 4.320 0.035 0.000 0.251 464 A C 1.084 178.669 177.584 0.002 0.000 1.317 464 A CA 0.499 52.526 52.037 -0.017 0.000 0.904 464 A CB -0.267 18.720 19.000 -0.021 0.000 0.993 464 A HN 1.205 nan 8.150 nan 0.000 0.504 465 I N 1.700 122.277 120.570 0.011 0.000 2.828 465 I HA 0.058 4.249 4.170 0.035 0.000 0.292 465 I C -2.137 173.997 176.117 0.029 0.000 1.206 465 I CA -1.429 59.894 61.300 0.038 0.000 1.420 465 I CB 1.018 39.060 38.000 0.070 0.000 1.368 465 I HN 0.135 nan 8.210 nan 0.000 0.556 466 P HA 0.180 nan 4.420 nan 0.000 0.272 466 P C 0.576 177.888 177.300 0.020 0.000 1.240 466 P CA -0.117 62.996 63.100 0.022 0.000 0.791 466 P CB 0.496 32.215 31.700 0.033 0.000 0.978 467 R N 1.561 122.066 120.500 0.009 0.000 2.094 467 R HA -0.208 4.153 4.340 0.035 0.000 0.239 467 R C 2.242 178.560 176.300 0.030 0.000 1.137 467 R CA 2.754 58.862 56.100 0.014 0.000 0.943 467 R CB -2.244 28.049 30.300 -0.011 0.000 0.850 467 R HN 0.623 nan 8.270 nan 0.000 0.433 468 A N 0.991 123.826 122.820 0.024 0.000 1.903 468 A HA -0.264 4.076 4.320 0.035 0.000 0.219 468 A C 2.292 179.886 177.584 0.016 0.000 1.191 468 A CA 2.196 54.246 52.037 0.022 0.000 0.638 468 A CB -0.511 18.502 19.000 0.021 0.000 0.823 468 A HN 0.651 nan 8.150 nan 0.000 0.451 469 E N -0.575 119.634 120.200 0.015 0.000 2.106 469 E HA -0.069 4.302 4.350 0.035 0.000 0.192 469 E C 2.004 178.605 176.600 0.001 0.000 0.984 469 E CA 1.044 57.449 56.400 0.009 0.000 0.806 469 E CB -0.413 29.297 29.700 0.017 0.000 0.750 469 E HN 0.372 nan 8.360 nan 0.000 0.458 470 V N 0.977 120.897 119.914 0.011 0.000 2.261 470 V HA -0.305 3.836 4.120 0.035 0.000 0.246 470 V C 2.259 178.354 176.094 0.002 0.000 1.047 470 V CA 1.942 64.245 62.300 0.005 0.000 1.015 470 V CB -0.976 30.894 31.823 0.078 0.000 0.642 470 V HN 0.367 nan 8.190 nan 0.000 0.446 471 A N -0.624 122.211 122.820 0.024 0.000 1.940 471 A HA -0.300 4.041 4.320 0.035 0.000 0.219 471 A C 2.318 179.893 177.584 -0.015 0.000 1.176 471 A CA 2.137 54.180 52.037 0.010 0.000 0.631 471 A CB -0.534 18.480 19.000 0.024 0.000 0.814 471 A HN 0.659 nan 8.150 nan 0.000 0.446 472 E N -0.059 120.132 120.200 -0.015 0.000 2.047 472 E HA -0.150 4.220 4.350 0.035 0.000 0.191 472 E C 1.959 178.537 176.600 -0.038 0.000 0.987 472 E CA 1.170 57.556 56.400 -0.024 0.000 0.799 472 E CB -0.199 29.492 29.700 -0.016 0.000 0.752 472 E HN 0.648 nan 8.360 nan 0.000 0.449 473 L N 0.534 121.734 121.223 -0.038 0.000 2.093 473 L HA -0.080 4.281 4.340 0.035 0.000 0.208 473 L C 0.856 177.687 176.870 -0.066 0.000 1.085 473 L CA 0.100 54.911 54.840 -0.048 0.000 0.755 473 L CB -0.126 41.892 42.059 -0.069 0.000 0.904 473 L HN 0.138 nan 8.230 nan 0.000 0.435 474 L N 0.081 121.265 121.223 -0.065 0.000 2.363 474 L HA 0.058 4.419 4.340 0.035 0.000 0.286 474 L C 0.704 177.519 176.870 -0.092 0.000 1.106 474 L CA 0.542 55.346 54.840 -0.061 0.000 0.859 474 L CB 0.894 42.930 42.059 -0.038 0.000 1.223 474 L HN -0.167 nan 8.230 nan 0.000 0.446 475 V N 2.240 122.060 119.914 -0.158 0.000 2.735 475 V HA 0.116 4.257 4.120 0.035 0.000 0.234 475 V C 0.572 176.467 176.094 -0.331 0.000 1.121 475 V CA 0.234 62.342 62.300 -0.319 0.000 1.160 475 V CB -0.285 31.194 31.823 -0.573 0.000 0.908 475 V HN 0.693 nan 8.190 nan 0.000 0.495 476 H N -0.282 118.779 119.070 -0.015 0.000 2.517 476 H HA 0.687 5.246 4.556 0.006 0.000 0.346 476 H C 0.625 175.935 175.328 -0.030 0.000 1.222 476 H CA 0.123 56.153 56.048 -0.030 0.000 1.314 476 H CB 0.375 30.110 29.762 -0.044 0.000 1.609 476 H HN 0.418 nan 8.280 nan 0.000 0.571 477 S N 0.560 116.309 115.700 0.081 0.000 2.509 477 S HA 0.365 4.856 4.470 0.035 0.000 0.287 477 S C 1.433 176.044 174.600 0.018 0.000 1.248 477 S CA 0.180 58.391 58.200 0.018 0.000 1.089 477 S CB -1.054 62.132 63.200 -0.024 0.000 0.900 477 S HN 1.091 nan 8.310 nan 0.000 0.496 478 G N 2.799 111.647 108.800 0.080 0.000 2.176 478 G HA2 -0.171 3.810 3.960 0.035 0.000 0.253 478 G HA3 -0.171 3.810 3.960 0.035 0.000 0.253 478 G C -0.168 174.888 174.900 0.260 0.000 0.979 478 G CA 0.056 45.255 45.100 0.165 0.000 0.641 478 G HN 0.761 nan 8.290 nan 0.000 0.530 479 D N 0.419 120.925 120.400 0.176 0.000 2.455 479 D HA 0.536 5.197 4.640 0.035 0.000 0.241 479 D C 0.485 176.893 176.300 0.180 0.000 1.138 479 D CA 0.930 55.007 54.000 0.129 0.000 0.877 479 D CB 0.279 41.115 40.800 0.060 0.000 1.187 479 D HN 0.635 nan 8.370 nan 0.000 0.451 480 F N 0.209 120.152 119.950 -0.012 0.000 2.668 480 F HA 0.695 5.282 4.527 0.099 0.000 0.309 480 F C -1.966 173.821 175.800 -0.022 0.000 1.117 480 F CA -1.380 56.597 58.000 -0.039 0.000 0.951 480 F CB 0.761 39.709 39.000 -0.087 0.000 1.323 480 F HN 0.155 nan 8.300 nan 0.000 0.451 481 L N 0.311 121.644 121.223 0.184 0.000 2.479 481 L HA 0.951 5.312 4.340 0.035 0.000 0.255 481 L C -1.752 175.332 176.870 0.356 0.000 1.026 481 L CA -1.251 53.715 54.840 0.210 0.000 0.842 481 L CB 1.553 43.592 42.059 -0.034 0.000 1.444 481 L HN 0.605 nan 8.230 nan 0.000 0.409 482 V N 1.048 121.279 119.914 0.528 0.000 2.581 482 V HA 0.900 5.041 4.120 0.035 0.000 0.303 482 V C -0.079 176.329 176.094 0.524 0.000 1.041 482 V CA -0.375 62.250 62.300 0.541 0.000 0.907 482 V CB 1.633 33.865 31.823 0.682 0.000 0.994 482 V HN 1.076 nan 8.190 nan 0.000 0.442 483 R N 2.221 123.005 120.500 0.473 0.000 2.781 483 R HA 0.682 5.043 4.340 0.035 0.000 0.268 483 R C -1.353 175.246 176.300 0.497 0.000 1.047 483 R CA -0.946 55.361 56.100 0.345 0.000 0.925 483 R CB 2.141 32.549 30.300 0.181 0.000 1.246 483 R HN 0.608 nan 8.270 nan 0.000 0.456 484 E N 0.882 121.291 120.200 0.348 0.000 2.195 484 E HA 0.241 4.612 4.350 0.035 0.000 0.271 484 E C -1.155 175.494 176.600 0.081 0.000 0.923 484 E CA -0.742 55.797 56.400 0.232 0.000 0.790 484 E CB 2.043 31.862 29.700 0.198 0.000 1.155 484 E HN 0.531 nan 8.360 nan 0.000 0.402 485 S N 2.302 118.010 115.700 0.014 0.000 2.548 485 S HA 0.366 4.857 4.470 0.035 0.000 0.277 485 S C -0.083 174.500 174.600 -0.029 0.000 1.315 485 S CA 0.066 58.261 58.200 -0.008 0.000 1.050 485 S CB 0.835 64.026 63.200 -0.015 0.000 0.918 485 S HN 0.593 nan 8.310 nan 0.000 0.497 490 E N 0.353 120.450 120.200 -0.171 0.000 2.366 490 E HA 0.540 4.911 4.350 0.035 0.000 0.266 490 E C -0.481 176.005 176.600 -0.190 0.000 1.015 490 E CA -0.140 56.200 56.400 -0.099 0.000 0.906 490 E CB -0.122 29.576 29.700 -0.004 0.000 0.979 490 E HN 0.569 nan 8.360 nan 0.000 0.443 491 Y N 0.231 120.623 120.300 0.154 0.000 2.354 491 Y HA 0.517 5.089 4.550 0.036 0.000 0.322 491 Y C 0.410 176.417 175.900 0.180 0.000 1.253 491 Y CA -0.841 57.366 58.100 0.178 0.000 1.272 491 Y CB 1.968 40.529 38.460 0.168 0.000 1.255 491 Y HN 0.388 nan 8.280 nan 0.000 0.500 492 V N 3.534 123.677 119.914 0.382 0.000 2.577 492 V HA 0.242 4.383 4.120 0.035 0.000 0.303 492 V C -1.116 175.168 176.094 0.317 0.000 1.042 492 V CA -0.846 61.635 62.300 0.303 0.000 0.872 492 V CB 1.857 33.828 31.823 0.246 0.000 0.998 492 V HN 0.475 nan 8.190 nan 0.000 0.423 493 L N 4.851 126.249 121.223 0.292 0.000 2.282 493 L HA 0.526 4.887 4.340 0.035 0.000 0.287 493 L C 0.315 177.362 176.870 0.295 0.000 1.075 493 L CA 0.751 55.737 54.840 0.244 0.000 0.839 493 L CB 0.899 43.029 42.059 0.118 0.000 1.219 493 L HN 0.666 nan 8.230 nan 0.000 0.434 494 S N 4.231 120.083 115.700 0.253 0.000 2.457 494 S HA 0.870 5.361 4.470 0.035 0.000 0.289 494 S C 0.170 174.851 174.600 0.134 0.000 1.163 494 S CA -0.107 58.183 58.200 0.150 0.000 1.078 494 S CB 1.209 64.502 63.200 0.154 0.000 0.987 494 S HN 0.682 nan 8.310 nan 0.000 0.482 502 R N 0.861 121.215 120.500 -0.243 0.000 2.390 502 R HA 0.526 4.887 4.340 0.035 0.000 0.291 502 R C -0.261 175.770 176.300 -0.449 0.000 1.070 502 R CA -0.033 55.882 56.100 -0.308 0.000 1.014 502 R CB -0.082 30.161 30.300 -0.094 0.000 1.007 502 R HN 0.446 nan 8.270 nan 0.000 0.466 503 H N 2.810 121.721 119.070 -0.265 0.000 2.673 503 H HA 0.294 4.872 4.556 0.038 0.000 0.293 503 H C -1.162 174.006 175.328 -0.267 0.000 1.065 503 H CA -0.656 55.312 56.048 -0.134 0.000 1.236 503 H CB 0.556 30.277 29.762 -0.068 0.000 1.389 503 H HN 0.533 nan 8.280 nan 0.000 0.481 504 F N 3.050 123.069 119.950 0.115 0.000 2.391 504 F HA 0.287 4.834 4.527 0.034 0.000 0.359 504 F C 1.001 176.867 175.800 0.109 0.000 1.122 504 F CA -0.605 57.446 58.000 0.085 0.000 1.120 504 F CB 0.833 39.856 39.000 0.038 0.000 1.142 504 F HN 0.317 nan 8.300 nan 0.000 0.483 505 I N 5.002 125.707 120.570 0.224 0.000 2.533 505 I HA 0.099 4.290 4.170 0.035 0.000 0.284 505 I C 0.511 176.756 176.117 0.213 0.000 1.109 505 I CA 0.081 61.496 61.300 0.193 0.000 1.412 505 I CB 0.481 38.557 38.000 0.126 0.000 1.396 505 I HN 0.511 nan 8.210 nan 0.000 0.543 512 L N 0.035 121.117 121.223 -0.235 0.000 2.271 512 L HA 0.858 5.219 4.340 0.035 0.000 0.265 512 L C -0.890 175.768 176.870 -0.354 0.000 1.013 512 L CA -1.182 53.548 54.840 -0.184 0.000 0.820 512 L CB 1.880 43.886 42.059 -0.088 0.000 1.352 512 L HN 0.571 nan 8.230 nan 0.000 0.443 513 Y N -0.258 120.105 120.300 0.104 0.000 2.409 513 Y HA 0.864 5.437 4.550 0.039 0.000 0.343 513 Y C 0.323 176.316 175.900 0.156 0.000 0.973 513 Y CA -0.580 57.598 58.100 0.129 0.000 1.064 513 Y CB 1.738 40.281 38.460 0.139 0.000 1.207 513 Y HN 0.608 nan 8.280 nan 0.000 0.452 514 R N 1.141 121.798 120.500 0.261 0.000 2.741 514 R HA 0.846 5.207 4.340 0.035 0.000 0.274 514 R C -2.126 174.266 176.300 0.153 0.000 1.029 514 R CA -0.808 55.409 56.100 0.194 0.000 0.880 514 R CB 0.912 31.282 30.300 0.118 0.000 1.264 514 R HN 0.727 nan 8.270 nan 0.000 0.465 521 P HA 0.016 nan 4.420 nan 0.000 0.242 521 P C -0.080 177.441 177.300 0.367 0.000 1.197 521 P CA 0.846 64.096 63.100 0.250 0.000 0.765 521 P CB 0.375 32.165 31.700 0.150 0.000 0.936 522 S N -2.236 113.678 115.700 0.357 0.000 2.579 522 S HA 0.416 4.907 4.470 0.035 0.000 0.272 522 S C 0.702 175.268 174.600 -0.057 0.000 1.141 522 S CA -0.813 57.466 58.200 0.132 0.000 0.843 522 S CB 0.585 63.812 63.200 0.044 0.000 1.122 522 S HN -0.194 nan 8.310 nan 0.000 0.468 523 I N 0.883 121.196 120.570 -0.429 0.000 2.252 523 I HA 0.028 4.219 4.170 0.035 0.000 0.245 523 I C -1.025 175.065 176.117 -0.045 0.000 1.102 523 I CA 0.449 61.555 61.300 -0.324 0.000 1.385 523 I CB -1.085 36.622 38.000 -0.488 0.000 1.064 523 I HN 0.501 nan 8.210 nan 0.000 0.414 524 P HA -0.163 nan 4.420 nan 0.000 0.216 524 P C 1.904 179.216 177.300 0.020 0.000 1.150 524 P CA 1.437 64.660 63.100 0.205 0.000 0.837 524 P CB 0.016 31.793 31.700 0.129 0.000 0.786 525 L N -1.692 119.500 121.223 -0.051 0.000 2.141 525 L HA -0.149 4.212 4.340 0.035 0.000 0.209 525 L C 2.312 178.821 176.870 -0.602 0.000 1.094 525 L CA 0.833 55.564 54.840 -0.181 0.000 0.763 525 L CB -0.851 41.214 42.059 0.010 0.000 0.908 525 L HN 0.013 nan 8.230 nan 0.000 0.437 526 L N -0.238 120.711 121.223 -0.456 0.000 2.027 526 L HA -0.182 4.179 4.340 0.035 0.000 0.206 526 L C 2.354 178.939 176.870 -0.475 0.000 1.074 526 L CA 1.772 56.271 54.840 -0.569 0.000 0.745 526 L CB -0.450 41.571 42.059 -0.063 0.000 0.898 526 L HN 0.052 nan 8.230 nan 0.000 0.433 527 I N -0.056 120.308 120.570 -0.343 0.000 2.179 527 I HA -0.275 3.916 4.170 0.035 0.000 0.242 527 I C 2.317 178.226 176.117 -0.347 0.000 1.088 527 I CA 1.732 62.789 61.300 -0.406 0.000 1.357 527 I CB -1.364 36.328 38.000 -0.514 0.000 1.051 527 I HN 0.381 nan 8.210 nan 0.000 0.409 528 D N 0.249 120.491 120.400 -0.264 0.000 2.117 528 D HA -0.210 4.450 4.640 0.035 0.000 0.197 528 D C 2.479 178.630 176.300 -0.248 0.000 0.987 528 D CA 1.878 55.761 54.000 -0.195 0.000 0.829 528 D CB 0.000 40.723 40.800 -0.128 0.000 0.961 528 D HN 0.543 nan 8.370 nan 0.000 0.460 529 H N 0.079 118.902 119.070 -0.411 0.000 2.319 529 H HA -0.006 4.571 4.556 0.035 0.000 0.299 529 H C 2.428 177.623 175.328 -0.222 0.000 1.092 529 H CA 1.654 57.487 56.048 -0.358 0.000 1.302 529 H CB -0.938 28.376 29.762 -0.748 0.000 1.373 529 H HN 0.183 nan 8.280 nan 0.000 0.497 530 L N -0.962 120.094 121.223 -0.278 0.000 1.994 530 L HA -0.101 4.260 4.340 0.035 0.000 0.208 530 L C 2.831 179.563 176.870 -0.230 0.000 1.071 530 L CA 1.272 55.966 54.840 -0.244 0.000 0.745 530 L CB -0.460 41.397 42.059 -0.336 0.000 0.892 530 L HN 0.423 nan 8.230 nan 0.000 0.431 531 L N 0.056 121.125 121.223 -0.256 0.000 1.989 531 L HA -0.241 4.120 4.340 0.035 0.000 0.211 531 L C 2.917 179.708 176.870 -0.131 0.000 1.071 531 L CA 2.334 57.062 54.840 -0.188 0.000 0.749 531 L CB -0.723 41.258 42.059 -0.131 0.000 0.890 531 L HN 0.429 nan 8.230 nan 0.000 0.431 532 S N -2.372 113.259 115.700 -0.115 0.000 2.399 532 S HA -0.175 4.316 4.470 0.035 0.000 0.231 532 S C 1.739 176.298 174.600 -0.067 0.000 1.022 532 S CA 1.506 59.659 58.200 -0.080 0.000 0.983 532 S CB -1.177 61.983 63.200 -0.066 0.000 0.803 532 S HN 0.664 nan 8.310 nan 0.000 0.480 533 T N -2.470 112.040 114.554 -0.073 0.000 3.044 533 T HA 0.213 4.584 4.350 0.035 0.000 0.250 533 T C 0.585 175.251 174.700 -0.057 0.000 1.081 533 T CA 0.198 62.268 62.100 -0.050 0.000 1.040 533 T CB -0.271 68.579 68.868 -0.029 0.000 0.962 533 T HN 0.293 nan 8.240 nan 0.000 0.506 534 Q N -0.154 119.597 119.800 -0.081 0.000 2.461 534 Q HA -0.200 4.160 4.340 0.035 0.000 0.264 534 Q C 0.368 176.325 176.000 -0.072 0.000 1.085 534 Q CA 1.237 56.993 55.803 -0.080 0.000 1.006 534 Q CB -2.796 25.908 28.738 -0.056 0.000 1.437 534 Q HN 1.000 nan 8.270 nan 0.000 0.514 535 Q N 1.371 121.126 119.800 -0.076 0.000 2.352 535 Q HA 0.421 4.781 4.340 0.035 0.000 0.260 535 Q C -1.945 173.999 176.000 -0.093 0.000 0.976 535 Q CA -1.010 54.755 55.803 -0.064 0.000 0.881 535 Q CB -0.421 28.291 28.738 -0.043 0.000 1.235 535 Q HN 0.166 nan 8.270 nan 0.000 0.419 536 P HA 0.238 nan 4.420 nan 0.000 0.271 536 P C -0.356 176.860 177.300 -0.140 0.000 1.216 536 P CA -0.273 62.766 63.100 -0.100 0.000 0.776 536 P CB 0.563 32.229 31.700 -0.056 0.000 0.881 544 V N 5.228 125.097 119.914 -0.076 0.000 2.540 544 V HA 0.538 4.679 4.120 0.035 0.000 0.302 544 V C 0.001 176.050 176.094 -0.074 0.000 1.035 544 V CA -0.677 61.569 62.300 -0.090 0.000 0.873 544 V CB 1.973 33.776 31.823 -0.033 0.000 0.992 544 V HN 0.709 nan 8.190 nan 0.000 0.428 545 L N 3.307 124.427 121.223 -0.172 0.000 2.426 545 L HA 0.298 4.659 4.340 0.035 0.000 0.271 545 L C 0.839 177.739 176.870 0.050 0.000 1.169 545 L CA 0.236 54.974 54.840 -0.171 0.000 0.836 545 L CB 0.390 42.067 42.059 -0.637 0.000 1.112 545 L HN 0.818 nan 8.230 nan 0.000 0.465 546 H N 1.292 120.453 119.070 0.153 0.000 2.176 546 H HA 0.320 4.863 4.556 -0.022 0.000 0.228 546 H C -0.006 175.415 175.328 0.154 0.000 0.879 546 H CA -0.149 55.970 56.048 0.119 0.000 1.027 546 H CB 0.898 30.705 29.762 0.075 0.000 1.356 546 H HN 0.451 nan 8.280 nan 0.000 0.425 547 R N 1.014 121.703 120.500 0.315 0.000 2.515 547 R HA 0.581 4.942 4.340 0.035 0.000 0.291 547 R C -1.503 174.590 176.300 -0.345 0.000 1.046 547 R CA -0.570 55.572 56.100 0.070 0.000 0.914 547 R CB 1.565 31.940 30.300 0.126 0.000 1.191 547 R HN 0.285 nan 8.270 nan 0.000 0.435 548 A N 3.681 126.108 122.820 -0.655 0.000 2.440 548 A HA 0.354 4.695 4.320 0.035 0.000 0.251 548 A C -0.263 177.091 177.584 -0.384 0.000 1.089 548 A CA -0.311 51.061 52.037 -1.108 0.000 0.779 548 A CB 0.799 19.347 19.000 -0.753 0.000 1.022 548 A HN 0.432 nan 8.150 nan 0.000 0.492 549 V N 6.244 125.987 119.914 -0.285 0.000 2.350 549 V HA 0.346 4.486 4.120 0.035 0.000 0.276 549 V C -1.898 174.314 176.094 0.197 0.000 1.028 549 V CA -1.282 60.997 62.300 -0.035 0.000 0.860 549 V CB 1.193 32.972 31.823 -0.074 0.000 0.990 549 V HN 0.877 nan 8.190 nan 0.000 0.453 550 P HA 0.288 nan 4.420 nan 0.000 0.281 550 P C -0.566 176.822 177.300 0.146 0.000 1.249 550 P CA -0.732 62.453 63.100 0.141 0.000 0.810 550 P CB 1.117 32.847 31.700 0.049 0.000 1.008 551 K N 1.286 121.599 120.400 -0.144 0.000 2.436 551 K HA 0.054 4.395 4.320 0.035 0.000 0.275 551 K C 0.763 177.335 176.600 -0.047 0.000 0.999 551 K CA 0.090 56.234 56.287 -0.238 0.000 0.980 551 K CB 0.047 32.310 32.500 -0.394 0.000 0.919 551 K HN 0.560 nan 8.250 nan 0.000 0.484 552 D N 1.556 121.971 120.400 0.025 0.000 2.398 552 D HA -0.046 4.615 4.640 0.035 0.000 0.247 552 D C 0.657 176.937 176.300 -0.034 0.000 1.227 552 D CA -0.304 53.720 54.000 0.039 0.000 0.980 552 D CB 0.650 41.532 40.800 0.137 0.000 1.106 552 D HN 0.534 nan 8.370 nan 0.000 0.493 553 K N -0.517 119.801 120.400 -0.135 0.000 2.442 553 K HA -0.089 4.252 4.320 0.035 0.000 0.198 553 K C 1.101 177.450 176.600 -0.419 0.000 1.042 553 K CA 0.670 56.760 56.287 -0.328 0.000 0.958 553 K CB -0.361 31.847 32.500 -0.486 0.000 0.766 553 K HN 0.495 nan 8.250 nan 0.000 0.474 554 W N 1.697 122.966 121.300 -0.053 0.000 2.863 554 W HA 0.155 4.834 4.660 0.031 0.000 0.258 554 W C 0.088 176.574 176.519 -0.055 0.000 1.298 554 W CA -0.640 56.672 57.345 -0.055 0.000 1.451 554 W CB 0.196 29.618 29.460 -0.063 0.000 1.107 554 W HN -0.264 nan 8.180 nan 0.000 0.641 555 V N 3.236 123.215 119.914 0.109 0.000 2.599 555 V HA -0.011 4.130 4.120 0.035 0.000 0.300 555 V C 0.219 176.318 176.094 0.008 0.000 1.034 555 V CA 0.129 62.453 62.300 0.040 0.000 1.115 555 V CB 0.285 32.086 31.823 -0.036 0.000 0.934 555 V HN -0.025 nan 8.190 nan 0.000 0.485 556 L N 4.698 125.937 121.223 0.026 0.000 2.385 556 L HA 0.527 4.888 4.340 0.035 0.000 0.273 556 L C -0.134 176.760 176.870 0.039 0.000 0.990 556 L CA -0.734 54.119 54.840 0.022 0.000 0.821 556 L CB 2.097 44.176 42.059 0.033 0.000 1.279 556 L HN 0.617 nan 8.230 nan 0.000 0.412 557 N N 1.444 120.171 118.700 0.045 0.000 2.479 557 N HA 0.022 4.783 4.740 0.035 0.000 0.257 557 N C 0.682 176.296 175.510 0.172 0.000 1.232 557 N CA -0.031 53.088 53.050 0.114 0.000 0.920 557 N CB 0.748 39.305 38.487 0.117 0.000 1.105 557 N HN 0.496 nan 8.380 nan 0.000 0.444 558 H N 0.723 119.858 119.070 0.108 0.000 2.390 558 H HA -0.134 4.442 4.556 0.033 0.000 0.298 558 H C 1.553 176.944 175.328 0.106 0.000 1.106 558 H CA 1.651 57.779 56.048 0.132 0.000 1.297 558 H CB 0.286 30.128 29.762 0.133 0.000 1.375 558 H HN 0.657 nan 8.280 nan 0.000 0.509 559 E N 0.503 120.836 120.200 0.221 0.000 2.418 559 E HA -0.135 4.236 4.350 0.035 0.000 0.197 559 E C 0.541 177.191 176.600 0.083 0.000 1.026 559 E CA 1.000 57.479 56.400 0.131 0.000 0.862 559 E CB 0.007 29.772 29.700 0.109 0.000 0.799 559 E HN 0.490 nan 8.360 nan 0.000 0.518 560 D N 0.839 121.286 120.400 0.077 0.000 2.371 560 D HA 0.048 4.709 4.640 0.035 0.000 0.221 560 D C 0.196 176.508 176.300 0.019 0.000 0.986 560 D CA 0.312 54.337 54.000 0.040 0.000 0.899 560 D CB 0.113 40.933 40.800 0.033 0.000 0.902 560 D HN 0.183 nan 8.370 nan 0.000 0.530 561 L N 0.602 121.836 121.223 0.018 0.000 2.362 561 L HA 0.339 4.700 4.340 0.035 0.000 0.275 561 L C -1.069 175.789 176.870 -0.020 0.000 0.998 561 L CA -0.797 54.032 54.840 -0.018 0.000 0.820 561 L CB 2.247 44.274 42.059 -0.055 0.000 1.270 561 L HN -0.353 nan 8.230 nan 0.000 0.415 562 V N 6.025 125.919 119.914 -0.033 0.000 2.328 562 V HA 0.355 4.496 4.120 0.035 0.000 0.278 562 V C -0.014 176.037 176.094 -0.071 0.000 1.021 562 V CA -0.591 61.687 62.300 -0.037 0.000 0.838 562 V CB 1.186 32.997 31.823 -0.021 0.000 0.999 562 V HN 0.635 nan 8.190 nan 0.000 0.447 563 L N 5.181 126.339 121.223 -0.109 0.000 2.371 563 L HA 0.747 5.108 4.340 0.035 0.000 0.272 563 L C 0.767 177.568 176.870 -0.114 0.000 1.124 563 L CA 0.999 55.729 54.840 -0.183 0.000 0.816 563 L CB 1.149 43.013 42.059 -0.326 0.000 1.129 563 L HN 0.696 nan 8.230 nan 0.000 0.448 564 G N 2.830 111.592 108.800 -0.063 0.000 3.008 564 G HA2 0.371 4.352 3.960 0.035 0.000 0.181 564 G HA3 0.371 4.352 3.960 0.035 0.000 0.181 564 G C -0.647 174.312 174.900 0.098 0.000 1.309 564 G CA -0.506 44.600 45.100 0.009 0.000 1.009 564 G HN 0.481 nan 8.290 nan 0.000 0.584 565 E N 0.470 120.749 120.200 0.131 0.000 2.392 565 E HA 0.122 4.493 4.350 0.035 0.000 0.259 565 E C 0.198 176.968 176.600 0.284 0.000 1.108 565 E CA -0.208 56.306 56.400 0.190 0.000 0.916 565 E CB 1.010 30.772 29.700 0.104 0.000 0.989 565 E HN 0.471 nan 8.360 nan 0.000 0.432 566 Q N 1.623 121.579 119.800 0.260 0.000 2.330 566 Q HA 0.048 4.409 4.340 0.035 0.000 0.279 566 Q C 0.845 176.819 176.000 -0.043 0.000 1.024 566 Q CA 0.255 56.033 55.803 -0.041 0.000 0.900 566 Q CB 0.308 28.964 28.738 -0.137 0.000 1.221 566 Q HN 0.650 nan 8.270 nan 0.000 0.396 567 I N -0.101 120.407 120.570 -0.104 0.000 4.403 567 I HA 0.558 4.749 4.170 0.035 0.000 0.331 567 I C 0.475 176.554 176.117 -0.062 0.000 1.327 567 I CA -0.009 61.261 61.300 -0.049 0.000 1.175 567 I CB 1.034 39.027 38.000 -0.011 0.000 1.165 567 I HN 0.568 nan 8.210 nan 0.000 0.413 568 G N 2.026 110.757 108.800 -0.114 0.000 2.428 568 G HA2 0.621 4.602 3.960 0.035 0.000 0.304 568 G HA3 0.621 4.602 3.960 0.035 0.000 0.304 568 G C -1.714 173.118 174.900 -0.113 0.000 1.303 568 G CA -0.860 44.192 45.100 -0.081 0.000 0.825 568 G HN 0.461 nan 8.290 nan 0.000 0.484 569 R N -1.100 119.363 120.500 -0.062 0.000 2.663 569 R HA 0.793 5.153 4.340 0.035 0.000 0.267 569 R C -0.376 175.921 176.300 -0.005 0.000 1.038 569 R CA -0.378 55.694 56.100 -0.046 0.000 0.886 569 R CB 1.469 31.740 30.300 -0.049 0.000 1.249 569 R HN 1.543 nan 8.270 nan 0.000 0.463 570 G N 0.058 108.875 108.800 0.028 0.000 2.975 570 G HA2 0.160 4.141 3.960 0.035 0.000 0.291 570 G HA3 0.160 4.141 3.960 0.035 0.000 0.291 570 G C -0.680 174.233 174.900 0.021 0.000 1.334 570 G CA -0.779 44.346 45.100 0.041 0.000 0.843 570 G HN 0.598 nan 8.290 nan 0.000 0.548 571 N N -1.047 117.632 118.700 -0.036 0.000 2.550 571 N HA 0.031 4.792 4.740 0.035 0.000 0.186 571 N C 0.846 176.179 175.510 -0.295 0.000 1.110 571 N CA 0.530 53.471 53.050 -0.182 0.000 0.912 571 N CB 0.025 38.348 38.487 -0.274 0.000 0.968 571 N HN 0.337 nan 8.380 nan 0.000 0.448 572 F N -0.176 119.811 119.950 0.061 0.000 2.746 572 F HA 0.295 4.844 4.527 0.036 0.000 0.297 572 F C 1.632 177.441 175.800 0.015 0.000 1.113 572 F CA 0.414 58.453 58.000 0.065 0.000 1.367 572 F CB 0.576 39.705 39.000 0.214 0.000 1.111 572 F HN -0.032 nan 8.300 nan 0.000 0.590 573 G N -0.069 108.832 108.800 0.168 0.000 2.250 573 G HA2 -0.056 3.925 3.960 0.035 0.000 0.252 573 G HA3 -0.056 3.925 3.960 0.035 0.000 0.252 573 G C -1.202 173.727 174.900 0.049 0.000 1.325 573 G CA -1.154 44.000 45.100 0.091 0.000 1.091 573 G HN 0.002 nan 8.290 nan 0.000 0.476 574 E N -0.903 119.288 120.200 -0.014 0.000 2.373 574 E HA 0.524 4.895 4.350 0.035 0.000 0.263 574 E C -0.022 176.415 176.600 -0.272 0.000 1.073 574 E CA -0.210 56.044 56.400 -0.245 0.000 0.894 574 E CB 1.753 31.141 29.700 -0.519 0.000 1.008 574 E HN 0.554 nan 8.360 nan 0.000 0.420 575 V N 3.164 122.839 119.914 -0.398 0.000 2.540 575 V HA 0.463 4.604 4.120 0.035 0.000 0.302 575 V C -0.870 174.935 176.094 -0.483 0.000 1.035 575 V CA -0.732 61.408 62.300 -0.268 0.000 0.873 575 V CB 0.617 32.394 31.823 -0.078 0.000 0.992 575 V HN 0.487 nan 8.190 nan 0.000 0.428 576 F N 1.399 121.340 119.950 -0.014 0.000 2.561 576 F HA 0.651 5.199 4.527 0.034 0.000 0.321 576 F C 0.788 176.560 175.800 -0.047 0.000 1.065 576 F CA -0.628 57.349 58.000 -0.039 0.000 0.934 576 F CB 2.086 41.035 39.000 -0.085 0.000 1.215 576 F HN 0.549 nan 8.300 nan 0.000 0.471 577 S N 0.368 116.166 115.700 0.163 0.000 2.645 577 S HA 0.905 5.396 4.470 0.035 0.000 0.266 577 S C -0.094 174.539 174.600 0.056 0.000 1.258 577 S CA 0.016 58.265 58.200 0.082 0.000 0.990 577 S CB 1.477 64.710 63.200 0.055 0.000 0.967 577 S HN 1.131 nan 8.310 nan 0.000 0.556 578 G N -0.041 108.766 108.800 0.011 0.000 2.548 578 G HA2 0.608 4.589 3.960 0.035 0.000 0.301 578 G HA3 0.608 4.589 3.960 0.035 0.000 0.301 578 G C -1.769 173.120 174.900 -0.017 0.000 1.349 578 G CA -1.056 44.030 45.100 -0.024 0.000 0.792 578 G HN 0.745 nan 8.290 nan 0.000 0.481 579 R N -0.551 119.934 120.500 -0.024 0.000 2.673 579 R HA 0.449 4.809 4.340 0.035 0.000 0.281 579 R C -0.620 175.670 176.300 -0.018 0.000 0.991 579 R CA -0.849 55.242 56.100 -0.015 0.000 0.896 579 R CB 2.190 32.483 30.300 -0.010 0.000 1.201 579 R HN 0.403 nan 8.270 nan 0.000 0.457 580 L N 3.596 124.812 121.223 -0.011 0.000 2.410 580 L HA 0.190 4.551 4.340 0.035 0.000 0.273 580 L C 1.913 178.780 176.870 -0.005 0.000 1.144 580 L CA 0.194 55.030 54.840 -0.008 0.000 0.863 580 L CB 0.610 42.666 42.059 -0.005 0.000 1.140 580 L HN 0.598 nan 8.230 nan 0.000 0.463 581 R N 2.923 123.422 120.500 -0.002 0.000 2.120 581 R HA -0.165 4.196 4.340 0.035 0.000 0.234 581 R C 1.930 178.230 176.300 -0.001 0.000 1.123 581 R CA 1.535 57.635 56.100 0.000 0.000 0.975 581 R CB 0.068 30.372 30.300 0.006 0.000 0.866 581 R HN 0.884 nan 8.270 nan 0.000 0.446 582 A N 0.936 123.755 122.820 -0.002 0.000 1.930 582 A HA -0.113 4.228 4.320 0.035 0.000 0.215 582 A C 1.193 178.774 177.584 -0.006 0.000 1.176 582 A CA 1.573 53.608 52.037 -0.004 0.000 0.632 582 A CB 0.082 19.078 19.000 -0.006 0.000 0.819 582 A HN 0.626 nan 8.150 nan 0.000 0.445 583 D N -3.547 116.849 120.400 -0.006 0.000 2.562 583 D HA 0.048 4.709 4.640 0.035 0.000 0.246 583 D C -0.035 176.262 176.300 -0.005 0.000 1.347 583 D CA 0.153 54.149 54.000 -0.006 0.000 0.800 583 D CB -0.823 39.972 40.800 -0.008 0.000 1.111 583 D HN 0.209 nan 8.370 nan 0.000 0.508 584 N N -0.025 118.672 118.700 -0.005 0.000 2.863 584 N HA -0.139 4.622 4.740 0.035 0.000 0.245 584 N C -0.606 174.902 175.510 -0.004 0.000 1.001 584 N CA 1.235 54.283 53.050 -0.004 0.000 0.901 584 N CB -2.122 36.364 38.487 -0.003 0.000 1.124 584 N HN 0.315 nan 8.380 nan 0.000 0.582 585 T N 2.411 116.962 114.554 -0.004 0.000 2.871 585 T HA 0.141 4.512 4.350 0.035 0.000 0.296 585 T C 1.185 175.883 174.700 -0.003 0.000 0.998 585 T CA 0.002 62.100 62.100 -0.004 0.000 1.162 585 T CB 0.680 69.546 68.868 -0.003 0.000 0.947 585 T HN 0.103 nan 8.240 nan 0.000 0.536 586 L N 4.241 125.463 121.223 -0.002 0.000 2.416 586 L HA 0.520 4.881 4.340 0.035 0.000 0.272 586 L C 0.523 177.393 176.870 -0.001 0.000 1.161 586 L CA -0.512 54.328 54.840 -0.001 0.000 0.845 586 L CB 0.300 42.360 42.059 0.002 0.000 1.119 586 L HN 0.467 nan 8.230 nan 0.000 0.464 587 V N 0.007 119.921 119.914 -0.001 0.000 3.130 587 V HA 0.921 5.062 4.120 0.035 0.000 0.310 587 V C -0.369 175.727 176.094 0.004 0.000 1.158 587 V CA -0.911 61.388 62.300 -0.001 0.000 1.029 587 V CB 1.775 33.593 31.823 -0.008 0.000 1.057 587 V HN 0.800 nan 8.190 nan 0.000 0.436 588 A N 1.574 124.398 122.820 0.007 0.000 2.312 588 A HA 0.880 5.221 4.320 0.035 0.000 0.326 588 A C -0.613 176.981 177.584 0.016 0.000 1.172 588 A CA -0.669 51.380 52.037 0.019 0.000 0.821 588 A CB 1.439 20.451 19.000 0.020 0.000 1.166 588 A HN 1.531 nan 8.150 nan 0.000 0.493 589 V N 2.989 122.926 119.914 0.039 0.000 2.447 589 V HA 0.328 4.469 4.120 0.035 0.000 0.292 589 V C -0.021 176.154 176.094 0.135 0.000 1.021 589 V CA -0.670 61.644 62.300 0.025 0.000 0.850 589 V CB 1.359 33.103 31.823 -0.131 0.000 1.005 589 V HN 0.925 nan 8.190 nan 0.000 0.426 590 K N 3.415 123.920 120.400 0.174 0.000 2.227 590 K HA 0.611 4.952 4.320 0.035 0.000 0.280 590 K C 0.245 177.152 176.600 0.511 0.000 1.041 590 K CA -0.118 56.326 56.287 0.262 0.000 0.905 590 K CB 1.187 33.788 32.500 0.168 0.000 1.068 590 K HN 0.847 nan 8.250 nan 0.000 0.470 591 S N 2.449 118.439 115.700 0.483 0.000 2.664 591 S HA 0.440 4.931 4.470 0.035 0.000 0.304 591 S C -0.820 173.808 174.600 0.046 0.000 1.099 591 S CA -0.929 57.542 58.200 0.451 0.000 1.003 591 S CB 1.611 65.165 63.200 0.588 0.000 1.092 591 S HN 0.673 nan 8.310 nan 0.000 0.525 592 C N 1.890 120.962 119.300 -0.380 0.000 2.322 592 C HA 0.675 5.156 4.460 0.035 0.000 0.324 592 C C 0.047 174.913 174.990 -0.207 0.000 1.249 592 C CA -0.531 58.137 59.018 -0.584 0.000 1.453 592 C CB 0.029 26.910 27.740 -1.431 0.000 2.145 592 C HN 1.053 nan 8.230 nan 0.000 0.466 593 R N 3.247 123.716 120.500 -0.052 0.000 2.449 593 R HA 0.144 4.505 4.340 0.035 0.000 0.296 593 R C 1.166 177.445 176.300 -0.035 0.000 1.047 593 R CA 0.508 56.599 56.100 -0.015 0.000 1.018 593 R CB 0.317 30.628 30.300 0.018 0.000 0.962 593 R HN 0.802 nan 8.270 nan 0.000 0.428 594 E N 0.616 120.794 120.200 -0.036 0.000 2.338 594 E HA -0.123 4.248 4.350 0.035 0.000 0.197 594 E C 0.935 177.525 176.600 -0.017 0.000 1.007 594 E CA 1.546 57.924 56.400 -0.036 0.000 0.849 594 E CB 0.295 29.974 29.700 -0.036 0.000 0.774 594 E HN 0.789 nan 8.360 nan 0.000 0.506 595 T N -1.546 113.003 114.554 -0.009 0.000 3.148 595 T HA 0.122 4.493 4.350 0.035 0.000 0.253 595 T C 0.768 175.465 174.700 -0.004 0.000 1.134 595 T CA -0.161 61.936 62.100 -0.005 0.000 1.051 595 T CB -0.131 68.736 68.868 -0.002 0.000 0.959 595 T HN -0.073 nan 8.240 nan 0.000 0.525 596 L N 1.609 122.831 121.223 -0.002 0.000 2.473 596 L HA 0.326 4.687 4.340 0.035 0.000 0.268 596 L C -2.009 174.863 176.870 0.004 0.000 1.215 596 L CA -2.255 52.584 54.840 -0.001 0.000 0.823 596 L CB -0.183 41.883 42.059 0.011 0.000 1.099 596 L HN -0.019 nan 8.230 nan 0.000 0.483 597 P HA 0.030 nan 4.420 nan 0.000 0.266 597 P C -2.073 175.240 177.300 0.022 0.000 1.195 597 P CA -0.951 62.152 63.100 0.006 0.000 0.768 597 P CB 0.055 31.754 31.700 -0.001 0.000 0.838 598 P HA -0.183 nan 4.420 nan 0.000 0.216 598 P C 0.770 178.097 177.300 0.045 0.000 1.150 598 P CA 1.494 64.611 63.100 0.029 0.000 0.837 598 P CB -0.016 31.694 31.700 0.017 0.000 0.786 599 D N -0.934 119.490 120.400 0.039 0.000 2.182 599 D HA -0.132 4.529 4.640 0.035 0.000 0.201 599 D C 1.830 178.176 176.300 0.078 0.000 0.986 599 D CA 0.772 54.802 54.000 0.050 0.000 0.847 599 D CB -0.732 40.090 40.800 0.037 0.000 0.942 599 D HN 0.081 nan 8.370 nan 0.000 0.467 600 L N 1.024 122.291 121.223 0.074 0.000 2.068 600 L HA -0.047 4.314 4.340 0.035 0.000 0.204 600 L C 1.809 178.850 176.870 0.284 0.000 1.076 600 L CA 1.681 56.589 54.840 0.114 0.000 0.753 600 L CB -0.322 41.737 42.059 -0.001 0.000 0.910 600 L HN -0.177 nan 8.230 nan 0.000 0.439 601 K N -0.309 120.217 120.400 0.209 0.000 2.152 601 K HA -0.118 4.223 4.320 0.035 0.000 0.206 601 K C 1.949 178.667 176.600 0.196 0.000 1.048 601 K CA 1.258 57.675 56.287 0.217 0.000 0.933 601 K CB -0.381 32.173 32.500 0.090 0.000 0.721 601 K HN 0.461 nan 8.250 nan 0.000 0.447 602 A N 1.716 124.623 122.820 0.144 0.000 2.070 602 A HA -0.157 4.184 4.320 0.035 0.000 0.220 602 A C 1.628 179.283 177.584 0.119 0.000 1.159 602 A CA 1.311 53.413 52.037 0.108 0.000 0.656 602 A CB -0.163 18.882 19.000 0.074 0.000 0.800 602 A HN 0.232 nan 8.150 nan 0.000 0.453 603 K N -1.791 118.723 120.400 0.190 0.000 2.393 603 K HA 0.128 4.469 4.320 0.035 0.000 0.193 603 K C 1.318 177.969 176.600 0.085 0.000 1.026 603 K CA 0.160 56.551 56.287 0.174 0.000 1.064 603 K CB -0.097 32.564 32.500 0.268 0.000 0.833 603 K HN 0.448 nan 8.250 nan 0.000 0.521 604 F N 2.037 121.887 119.950 -0.168 0.000 2.120 604 F HA -0.171 4.376 4.527 0.034 0.000 0.300 604 F C 1.458 176.994 175.800 -0.440 0.000 1.095 604 F CA 1.442 59.035 58.000 -0.678 0.000 1.249 604 F CB -0.145 38.563 39.000 -0.486 0.000 0.995 604 F HN -0.101 nan 8.300 nan 0.000 0.480 605 L N 0.178 121.220 121.223 -0.301 0.000 2.622 605 L HA -0.117 4.244 4.340 0.035 0.000 0.233 605 L C 2.225 178.903 176.870 -0.320 0.000 1.156 605 L CA 0.586 55.209 54.840 -0.362 0.000 0.866 605 L CB -0.701 41.270 42.059 -0.147 0.000 0.980 605 L HN 0.255 nan 8.230 nan 0.000 0.448 606 Q N 1.288 120.931 119.800 -0.261 0.000 2.112 606 Q HA -0.304 4.057 4.340 0.035 0.000 0.206 606 Q C 1.971 177.820 176.000 -0.252 0.000 0.987 606 Q CA 2.300 57.980 55.803 -0.204 0.000 0.858 606 Q CB -0.080 28.583 28.738 -0.126 0.000 0.905 606 Q HN 0.521 nan 8.270 nan 0.000 0.420 607 E N -1.062 118.953 120.200 -0.308 0.000 2.110 607 E HA -0.198 4.173 4.350 0.035 0.000 0.193 607 E C 1.726 178.110 176.600 -0.361 0.000 0.988 607 E CA 1.197 57.434 56.400 -0.272 0.000 0.804 607 E CB -0.329 29.219 29.700 -0.254 0.000 0.745 607 E HN 0.476 nan 8.360 nan 0.000 0.458 608 A N 1.145 123.721 122.820 -0.407 0.000 1.873 608 A HA -0.151 4.190 4.320 0.035 0.000 0.215 608 A C 2.162 179.480 177.584 -0.443 0.000 1.186 608 A CA 1.431 53.214 52.037 -0.424 0.000 0.616 608 A CB -0.460 18.320 19.000 -0.367 0.000 0.823 608 A HN 0.187 nan 8.150 nan 0.000 0.442 609 R N -0.418 119.873 120.500 -0.348 0.000 2.103 609 R HA -0.136 4.225 4.340 0.035 0.000 0.242 609 R C 1.969 178.040 176.300 -0.381 0.000 1.142 609 R CA 1.599 57.513 56.100 -0.309 0.000 0.960 609 R CB -0.514 29.659 30.300 -0.211 0.000 0.858 609 R HN 0.466 nan 8.270 nan 0.000 0.439 610 I N 0.930 121.257 120.570 -0.405 0.000 2.133 610 I HA -0.244 3.947 4.170 0.035 0.000 0.238 610 I C 2.371 177.927 176.117 -0.934 0.000 1.074 610 I CA 1.511 62.483 61.300 -0.546 0.000 1.342 610 I CB -0.806 36.983 38.000 -0.352 0.000 1.053 610 I HN 0.207 nan 8.210 nan 0.000 0.404 611 L N 0.215 120.964 121.223 -0.790 0.000 2.291 611 L HA -0.141 4.220 4.340 0.035 0.000 0.214 611 L C 2.423 178.849 176.870 -0.739 0.000 1.120 611 L CA 0.765 55.124 54.840 -0.801 0.000 0.799 611 L CB -0.493 41.205 42.059 -0.603 0.000 0.925 611 L HN 0.220 nan 8.230 nan 0.000 0.446 612 K N 0.140 120.056 120.400 -0.806 0.000 2.160 612 K HA -0.244 4.097 4.320 0.035 0.000 0.206 612 K C 1.968 178.292 176.600 -0.460 0.000 1.047 612 K CA 1.467 57.177 56.287 -0.963 0.000 0.930 612 K CB -0.069 31.882 32.500 -0.915 0.000 0.720 612 K HN 0.462 nan 8.250 nan 0.000 0.450 613 Q N -0.849 118.681 119.800 -0.449 0.000 2.432 613 Q HA -0.028 4.333 4.340 0.035 0.000 0.205 613 Q C -0.324 175.765 176.000 0.148 0.000 0.945 613 Q CA 0.482 56.184 55.803 -0.168 0.000 0.924 613 Q CB 0.289 28.899 28.738 -0.213 0.000 1.016 613 Q HN 0.170 nan 8.270 nan 0.000 0.503 614 Y N -0.668 119.620 120.300 -0.020 0.000 2.487 614 Y HA 0.566 5.138 4.550 0.036 0.000 0.337 614 Y C -0.126 175.804 175.900 0.050 0.000 1.076 614 Y CA -2.236 55.929 58.100 0.107 0.000 1.115 614 Y CB 2.014 40.530 38.460 0.093 0.000 1.235 614 Y HN -0.348 nan 8.280 nan 0.000 0.468 615 S N 2.005 117.840 115.700 0.225 0.000 2.653 615 S HA 0.383 4.874 4.470 0.035 0.000 0.268 615 S C -2.049 172.445 174.600 -0.178 0.000 1.153 615 S CA -0.382 57.838 58.200 0.032 0.000 1.036 615 S CB 0.165 63.406 63.200 0.069 0.000 1.103 615 S HN 0.829 nan 8.310 nan 0.000 0.466 616 H N 4.927 123.767 119.070 -0.383 0.000 3.038 616 H HA 0.361 4.938 4.556 0.034 0.000 0.362 616 H C -2.527 172.630 175.328 -0.285 0.000 1.167 616 H CA -1.363 54.376 56.048 -0.515 0.000 1.197 616 H CB 2.500 31.636 29.762 -1.043 0.000 1.840 616 H HN 0.365 nan 8.280 nan 0.000 0.540 617 P HA -0.036 nan 4.420 nan 0.000 0.225 617 P C -0.044 177.185 177.300 -0.118 0.000 1.148 617 P CA 1.004 63.928 63.100 -0.293 0.000 0.779 617 P CB 0.365 31.865 31.700 -0.334 0.000 0.780 618 N N -0.737 118.010 118.700 0.080 0.000 2.238 618 N HA 0.146 4.907 4.740 0.035 0.000 0.222 618 N C -0.331 175.225 175.510 0.075 0.000 1.133 618 N CA -0.141 52.964 53.050 0.092 0.000 0.854 618 N CB 0.404 38.947 38.487 0.094 0.000 1.041 618 N HN 0.028 nan 8.380 nan 0.000 0.510 619 I N 1.125 121.738 120.570 0.072 0.000 2.498 619 I HA 0.258 4.449 4.170 0.035 0.000 0.290 619 I C 0.243 176.382 176.117 0.037 0.000 1.032 619 I CA -1.110 60.233 61.300 0.072 0.000 1.073 619 I CB 1.672 39.688 38.000 0.028 0.000 1.251 619 I HN -0.243 nan 8.210 nan 0.000 0.426 620 V N 6.009 125.968 119.914 0.075 0.000 2.617 620 V HA -0.026 4.115 4.120 0.035 0.000 0.304 620 V C 0.809 176.882 176.094 -0.035 0.000 1.040 620 V CA 0.052 62.368 62.300 0.028 0.000 1.149 620 V CB 0.213 32.077 31.823 0.068 0.000 0.914 620 V HN 0.634 nan 8.190 nan 0.000 0.487 621 R N 4.158 124.638 120.500 -0.033 0.000 2.340 621 R HA 0.378 4.739 4.340 0.035 0.000 0.300 621 R C -0.669 175.594 176.300 -0.061 0.000 1.069 621 R CA -0.476 55.599 56.100 -0.042 0.000 0.984 621 R CB 0.686 30.982 30.300 -0.006 0.000 1.003 621 R HN 0.597 nan 8.270 nan 0.000 0.459 622 L N 5.456 126.604 121.223 -0.124 0.000 2.410 622 L HA 0.207 4.568 4.340 0.035 0.000 0.273 622 L C 0.374 177.268 176.870 0.040 0.000 1.152 622 L CA 0.723 55.473 54.840 -0.150 0.000 0.855 622 L CB 0.591 42.399 42.059 -0.418 0.000 1.129 622 L HN 0.876 nan 8.230 nan 0.000 0.463 623 I N 2.954 123.569 120.570 0.076 0.000 3.039 623 I HA 0.364 4.554 4.170 0.035 0.000 0.270 623 I C 1.002 177.270 176.117 0.253 0.000 1.150 623 I CA 0.528 61.927 61.300 0.165 0.000 1.448 623 I CB 0.260 38.304 38.000 0.073 0.000 1.197 623 I HN 0.756 nan 8.210 nan 0.000 0.450 624 G N 0.043 108.949 108.800 0.177 0.000 2.451 624 G HA2 0.502 4.483 3.960 0.035 0.000 0.292 624 G HA3 0.502 4.483 3.960 0.035 0.000 0.292 624 G C -1.909 173.049 174.900 0.095 0.000 1.427 624 G CA -0.351 44.870 45.100 0.201 0.000 0.792 624 G HN -0.251 nan 8.290 nan 0.000 0.498 625 V N -0.385 119.592 119.914 0.105 0.000 2.483 625 V HA 0.379 4.520 4.120 0.035 0.000 0.297 625 V C -0.360 175.774 176.094 0.067 0.000 1.027 625 V CA -0.689 61.645 62.300 0.057 0.000 0.855 625 V CB 1.557 33.396 31.823 0.027 0.000 0.995 625 V HN 0.946 nan 8.190 nan 0.000 0.424 626 C N 3.639 122.981 119.300 0.070 0.000 2.125 626 C HA 0.381 4.862 4.460 0.035 0.000 0.355 626 C C 1.531 176.594 174.990 0.121 0.000 1.047 626 C CA -0.206 58.840 59.018 0.047 0.000 1.501 626 C CB -1.075 26.566 27.740 -0.166 0.000 1.783 626 C HN 0.980 nan 8.230 nan 0.000 0.455 627 T N -1.819 112.797 114.554 0.104 0.000 3.129 627 T HA 0.043 4.414 4.350 0.035 0.000 0.267 627 T C 1.289 176.013 174.700 0.040 0.000 1.018 627 T CA 0.108 62.257 62.100 0.081 0.000 0.903 627 T CB -0.022 68.879 68.868 0.055 0.000 1.067 627 T HN 0.477 nan 8.240 nan 0.000 0.549 628 Q N 1.224 121.065 119.800 0.067 0.000 2.311 628 Q HA 0.284 4.645 4.340 0.035 0.000 0.203 628 Q C 0.285 176.268 176.000 -0.030 0.000 0.954 628 Q CA 0.945 56.731 55.803 -0.029 0.000 0.885 628 Q CB 0.211 28.942 28.738 -0.011 0.000 0.963 628 Q HN 0.611 nan 8.270 nan 0.000 0.471 629 K N -0.559 119.801 120.400 -0.066 0.000 2.548 629 K HA 0.292 4.633 4.320 0.035 0.000 0.282 629 K C -0.738 175.749 176.600 -0.189 0.000 1.006 629 K CA -0.679 55.495 56.287 -0.187 0.000 0.892 629 K CB 1.725 33.966 32.500 -0.431 0.000 1.499 629 K HN -0.189 nan 8.250 nan 0.000 0.433 630 Q N 1.453 121.154 119.800 -0.166 0.000 2.260 630 Q HA 0.328 4.689 4.340 0.035 0.000 0.242 630 Q C -2.247 173.640 176.000 -0.187 0.000 0.932 630 Q CA -1.790 53.925 55.803 -0.147 0.000 0.891 630 Q CB 0.685 29.363 28.738 -0.100 0.000 1.222 630 Q HN 0.331 nan 8.270 nan 0.000 0.453 631 P HA 0.220 nan 4.420 nan 0.000 0.279 631 P C -0.401 176.647 177.300 -0.420 0.000 1.239 631 P CA -0.508 62.438 63.100 -0.257 0.000 0.789 631 P CB 0.610 32.172 31.700 -0.230 0.000 0.933 632 I N 3.015 123.415 120.570 -0.283 0.000 2.634 632 I HA 0.122 4.312 4.170 0.035 0.000 0.284 632 I C 0.257 176.287 176.117 -0.145 0.000 1.124 632 I CA -0.200 61.013 61.300 -0.144 0.000 1.417 632 I CB -0.923 37.090 38.000 0.022 0.000 1.396 632 I HN 0.331 nan 8.210 nan 0.000 0.571 633 Y N 5.091 125.496 120.300 0.175 0.000 2.545 633 Y HA 0.567 5.137 4.550 0.035 0.000 0.348 633 Y C 0.086 176.060 175.900 0.123 0.000 1.002 633 Y CA -1.109 57.099 58.100 0.179 0.000 1.039 633 Y CB 1.484 39.958 38.460 0.023 0.000 1.271 633 Y HN 0.276 nan 8.280 nan 0.000 0.467 634 I N 2.919 123.642 120.570 0.255 0.000 2.339 634 I HA 0.432 4.622 4.170 0.035 0.000 0.290 634 I C -0.940 175.196 176.117 0.033 0.000 0.994 634 I CA -0.921 60.388 61.300 0.015 0.000 1.191 634 I CB 1.237 39.110 38.000 -0.211 0.000 1.343 634 I HN 0.198 nan 8.210 nan 0.000 0.458 635 V N 7.459 127.381 119.914 0.013 0.000 2.394 635 V HA 0.508 4.649 4.120 0.035 0.000 0.282 635 V C 0.140 176.228 176.094 -0.009 0.000 1.031 635 V CA -0.319 61.985 62.300 0.005 0.000 0.881 635 V CB 1.410 33.239 31.823 0.011 0.000 0.982 635 V HN 0.699 nan 8.190 nan 0.000 0.451 636 M N 2.825 122.419 119.600 -0.010 0.000 2.691 636 M HA 0.472 4.972 4.480 0.035 0.000 0.293 636 M C -0.102 176.197 176.300 -0.002 0.000 1.259 636 M CA -0.753 54.537 55.300 -0.016 0.000 0.827 636 M CB 2.387 34.973 32.600 -0.024 0.000 1.753 636 M HN 0.813 nan 8.290 nan 0.000 0.465 637 E N 0.987 121.186 120.200 -0.002 0.000 2.437 637 E HA 0.209 4.579 4.350 0.035 0.000 0.263 637 E C -1.243 175.357 176.600 0.001 0.000 1.030 637 E CA -0.424 55.976 56.400 -0.000 0.000 0.934 637 E CB 0.709 30.406 29.700 -0.004 0.000 0.943 637 E HN 0.433 nan 8.360 nan 0.000 0.444 638 L N 3.738 124.961 121.223 0.001 0.000 2.264 638 L HA 0.215 4.576 4.340 0.035 0.000 0.289 638 L C -1.051 175.818 176.870 -0.002 0.000 1.044 638 L CA -0.634 54.208 54.840 0.004 0.000 0.807 638 L CB 1.537 43.599 42.059 0.006 0.000 1.192 638 L HN 0.516 nan 8.230 nan 0.000 0.425 639 V N 6.467 126.380 119.914 -0.002 0.000 2.288 639 V HA 0.204 4.345 4.120 0.035 0.000 0.266 639 V C 0.969 177.058 176.094 -0.008 0.000 1.048 639 V CA -0.296 61.996 62.300 -0.013 0.000 0.842 639 V CB 0.589 32.401 31.823 -0.019 0.000 1.064 639 V HN 0.852 nan 8.190 nan 0.000 0.472 640 Q N 3.178 122.974 119.800 -0.008 0.000 2.436 640 Q HA -0.032 4.329 4.340 0.035 0.000 0.209 640 Q C 1.977 177.985 176.000 0.013 0.000 0.965 640 Q CA 1.072 56.878 55.803 0.005 0.000 0.910 640 Q CB 0.220 28.961 28.738 0.005 0.000 0.980 640 Q HN 0.929 nan 8.270 nan 0.000 0.491 641 G N 0.101 108.901 108.800 0.001 0.000 3.042 641 G HA2 0.343 4.324 3.960 0.035 0.000 0.212 641 G HA3 0.343 4.324 3.960 0.035 0.000 0.212 641 G C 0.641 175.571 174.900 0.051 0.000 1.166 641 G CA 0.261 45.375 45.100 0.024 0.000 0.767 641 G HN 0.468 nan 8.290 nan 0.000 0.546 642 G N 0.720 109.540 108.800 0.033 0.000 2.693 642 G HA2 -0.196 3.785 3.960 0.035 0.000 0.226 642 G HA3 -0.196 3.785 3.960 0.035 0.000 0.226 642 G C -0.184 174.758 174.900 0.070 0.000 1.354 642 G CA -0.116 45.016 45.100 0.053 0.000 0.873 642 G HN 0.744 nan 8.290 nan 0.000 0.562 643 D N -0.577 119.878 120.400 0.091 0.000 2.339 643 D HA 0.305 4.965 4.640 0.035 0.000 0.245 643 D C 1.148 177.578 176.300 0.217 0.000 1.115 643 D CA -0.224 53.847 54.000 0.119 0.000 0.917 643 D CB 1.100 41.952 40.800 0.087 0.000 1.192 643 D HN 0.292 nan 8.370 nan 0.000 0.428 644 F N 1.379 121.352 119.950 0.038 0.000 2.234 644 F HA -0.103 4.445 4.527 0.035 0.000 0.299 644 F C 1.932 177.823 175.800 0.151 0.000 1.087 644 F CA 0.434 58.484 58.000 0.084 0.000 1.340 644 F CB -0.440 38.572 39.000 0.021 0.000 1.031 644 F HN 0.372 nan 8.300 nan 0.000 0.500 645 L N 0.078 121.345 121.223 0.074 0.000 2.017 645 L HA -0.169 4.192 4.340 0.035 0.000 0.208 645 L C 2.301 179.159 176.870 -0.021 0.000 1.073 645 L CA 2.496 57.312 54.840 -0.041 0.000 0.745 645 L CB -1.377 40.700 42.059 0.030 0.000 0.894 645 L HN 0.122 nan 8.230 nan 0.000 0.432 646 T N -0.497 114.087 114.554 0.051 0.000 2.746 646 T HA -0.230 4.140 4.350 0.035 0.000 0.267 646 T C 1.645 176.379 174.700 0.057 0.000 1.039 646 T CA 1.792 63.920 62.100 0.047 0.000 1.142 646 T CB -0.590 68.318 68.868 0.067 0.000 0.866 646 T HN 0.403 nan 8.240 nan 0.000 0.444 647 F N 1.758 121.694 119.950 -0.023 0.000 2.095 647 F HA -0.065 4.484 4.527 0.035 0.000 0.298 647 F C 1.898 177.644 175.800 -0.090 0.000 1.104 647 F CA 1.174 59.168 58.000 -0.011 0.000 1.232 647 F CB -0.520 38.538 39.000 0.098 0.000 0.987 647 F HN 0.047 nan 8.300 nan 0.000 0.475 648 L N -0.024 121.075 121.223 -0.206 0.000 2.083 648 L HA -0.200 4.161 4.340 0.035 0.000 0.209 648 L C 2.610 179.304 176.870 -0.292 0.000 1.083 648 L CA 1.502 56.124 54.840 -0.363 0.000 0.752 648 L CB -0.582 41.217 42.059 -0.433 0.000 0.899 648 L HN 0.061 nan 8.230 nan 0.000 0.433 649 R N -0.820 119.562 120.500 -0.198 0.000 2.153 649 R HA -0.085 4.276 4.340 0.035 0.000 0.218 649 R C 2.307 178.523 176.300 -0.142 0.000 1.072 649 R CA 1.670 57.684 56.100 -0.143 0.000 0.990 649 R CB -0.254 29.996 30.300 -0.083 0.000 0.889 649 R HN 0.521 nan 8.270 nan 0.000 0.452 650 T N -1.891 112.565 114.554 -0.164 0.000 3.033 650 T HA 0.084 4.455 4.350 0.035 0.000 0.248 650 T C 1.459 176.033 174.700 -0.209 0.000 1.040 650 T CA 0.305 62.319 62.100 -0.145 0.000 1.133 650 T CB 0.310 69.125 68.868 -0.088 0.000 0.895 650 T HN -0.015 nan 8.240 nan 0.000 0.465 651 E N 0.942 120.920 120.200 -0.369 0.000 2.498 651 E HA 0.279 4.650 4.350 0.035 0.000 0.203 651 E C 2.146 178.524 176.600 -0.369 0.000 1.013 651 E CA 0.420 56.571 56.400 -0.416 0.000 0.927 651 E CB -0.026 29.243 29.700 -0.718 0.000 1.012 651 E HN 0.623 nan 8.360 nan 0.000 0.482 652 G N 1.944 110.540 108.800 -0.340 0.000 2.442 652 G HA2 -0.285 3.696 3.960 0.035 0.000 0.219 652 G HA3 -0.285 3.696 3.960 0.035 0.000 0.219 652 G C 1.672 176.463 174.900 -0.181 0.000 1.141 652 G CA 1.065 46.004 45.100 -0.270 0.000 0.763 652 G HN 0.360 nan 8.290 nan 0.000 0.554 653 A N 0.348 123.079 122.820 -0.148 0.000 2.125 653 A HA 0.021 4.362 4.320 0.035 0.000 0.219 653 A C 2.359 179.893 177.584 -0.084 0.000 1.156 653 A CA 1.534 53.510 52.037 -0.102 0.000 0.671 653 A CB -0.199 18.750 19.000 -0.085 0.000 0.794 653 A HN 0.408 nan 8.150 nan 0.000 0.459 654 R N -1.218 119.224 120.500 -0.096 0.000 2.397 654 R HA 0.367 4.728 4.340 0.035 0.000 0.241 654 R C -0.302 175.965 176.300 -0.054 0.000 0.914 654 R CA -0.256 55.804 56.100 -0.066 0.000 1.071 654 R CB 0.163 30.426 30.300 -0.061 0.000 1.116 654 R HN 0.337 nan 8.270 nan 0.000 0.524 655 L N 2.193 123.369 121.223 -0.079 0.000 2.367 655 L HA 0.218 4.579 4.340 0.035 0.000 0.275 655 L C 0.413 177.271 176.870 -0.020 0.000 1.129 655 L CA -0.095 54.717 54.840 -0.045 0.000 0.839 655 L CB 0.604 42.618 42.059 -0.076 0.000 1.133 655 L HN 0.041 nan 8.230 nan 0.000 0.453 656 R N 1.883 122.390 120.500 0.012 0.000 2.531 656 R HA 0.137 4.498 4.340 0.035 0.000 0.273 656 R C 1.049 177.367 176.300 0.030 0.000 1.070 656 R CA -0.617 55.501 56.100 0.029 0.000 1.112 656 R CB 1.223 31.551 30.300 0.046 0.000 1.049 656 R HN 0.443 nan 8.270 nan 0.000 0.508 657 V N 3.171 123.118 119.914 0.055 0.000 2.332 657 V HA -0.323 3.818 4.120 0.035 0.000 0.248 657 V C 2.372 178.471 176.094 0.009 0.000 1.055 657 V CA 2.246 64.584 62.300 0.063 0.000 1.038 657 V CB -0.662 31.230 31.823 0.114 0.000 0.651 657 V HN 0.818 nan 8.190 nan 0.000 0.450 658 K N 0.080 120.488 120.400 0.013 0.000 2.113 658 K HA -0.225 4.116 4.320 0.035 0.000 0.208 658 K C 1.894 178.517 176.600 0.039 0.000 1.047 658 K CA 2.209 58.506 56.287 0.016 0.000 0.928 658 K CB -0.852 31.690 32.500 0.069 0.000 0.716 658 K HN 0.449 nan 8.250 nan 0.000 0.446 659 T N 1.987 116.569 114.554 0.048 0.000 2.812 659 T HA -0.001 4.370 4.350 0.035 0.000 0.264 659 T C 1.919 176.659 174.700 0.065 0.000 1.042 659 T CA 1.255 63.392 62.100 0.063 0.000 1.140 659 T CB -0.217 68.700 68.868 0.082 0.000 0.870 659 T HN 0.129 nan 8.240 nan 0.000 0.445 660 L N 0.529 121.767 121.223 0.024 0.000 2.012 660 L HA -0.083 4.278 4.340 0.035 0.000 0.210 660 L C 2.526 179.431 176.870 0.059 0.000 1.073 660 L CA 1.239 56.046 54.840 -0.054 0.000 0.748 660 L CB -0.722 41.092 42.059 -0.407 0.000 0.891 660 L HN 0.242 nan 8.230 nan 0.000 0.431 661 L N -0.666 120.646 121.223 0.148 0.000 2.079 661 L HA -0.247 4.114 4.340 0.035 0.000 0.210 661 L C 2.714 179.669 176.870 0.142 0.000 1.081 661 L CA 1.026 55.988 54.840 0.204 0.000 0.752 661 L CB -0.413 41.704 42.059 0.098 0.000 0.896 661 L HN 0.300 nan 8.230 nan 0.000 0.433 662 Q N 0.101 119.957 119.800 0.092 0.000 2.084 662 Q HA -0.185 4.176 4.340 0.035 0.000 0.202 662 Q C 2.192 178.229 176.000 0.061 0.000 0.978 662 Q CA 1.826 57.675 55.803 0.077 0.000 0.844 662 Q CB -0.148 28.621 28.738 0.052 0.000 0.898 662 Q HN 0.407 nan 8.270 nan 0.000 0.426 663 M N -0.608 119.009 119.600 0.028 0.000 2.132 663 M HA -0.133 4.367 4.480 0.035 0.000 0.263 663 M C 2.078 178.337 176.300 -0.068 0.000 1.065 663 M CA 1.669 56.919 55.300 -0.084 0.000 1.122 663 M CB -0.386 32.138 32.600 -0.127 0.000 1.365 663 M HN 0.273 nan 8.290 nan 0.000 0.411 664 V N -2.120 117.843 119.914 0.082 0.000 2.626 664 V HA 0.008 4.149 4.120 0.035 0.000 0.252 664 V C 2.141 178.431 176.094 0.326 0.000 1.067 664 V CA 1.856 64.274 62.300 0.196 0.000 1.081 664 V CB -2.075 29.918 31.823 0.283 0.000 0.686 664 V HN 0.482 nan 8.190 nan 0.000 0.468 665 G N 0.431 109.390 108.800 0.265 0.000 2.446 665 G HA2 -0.252 3.729 3.960 0.035 0.000 0.217 665 G HA3 -0.252 3.729 3.960 0.035 0.000 0.217 665 G C 1.180 176.248 174.900 0.280 0.000 1.168 665 G CA 1.117 46.410 45.100 0.322 0.000 0.771 665 G HN 0.532 nan 8.290 nan 0.000 0.551 666 D N 1.049 121.532 120.400 0.139 0.000 2.104 666 D HA -0.071 4.590 4.640 0.035 0.000 0.194 666 D C 2.829 179.141 176.300 0.019 0.000 0.994 666 D CA 1.389 55.416 54.000 0.046 0.000 0.830 666 D CB -0.573 40.203 40.800 -0.039 0.000 0.959 666 D HN 0.308 nan 8.370 nan 0.000 0.452 667 A N 0.915 123.771 122.820 0.059 0.000 1.902 667 A HA -0.055 4.285 4.320 0.035 0.000 0.217 667 A C 2.309 179.974 177.584 0.135 0.000 1.181 667 A CA 2.338 54.439 52.037 0.106 0.000 0.623 667 A CB -0.762 18.345 19.000 0.178 0.000 0.818 667 A HN 0.243 nan 8.150 nan 0.000 0.443 668 A N -0.185 122.764 122.820 0.216 0.000 1.933 668 A HA 0.179 4.519 4.320 0.035 0.000 0.218 668 A C 2.496 179.917 177.584 -0.271 0.000 1.175 668 A CA 2.011 54.016 52.037 -0.054 0.000 0.628 668 A CB -0.986 18.079 19.000 0.108 0.000 0.814 668 A HN 1.040 nan 8.150 nan 0.000 0.444 669 A N -0.339 122.245 122.820 -0.394 0.000 1.883 669 A HA 0.082 4.423 4.320 0.035 0.000 0.217 669 A C 2.444 179.758 177.584 -0.450 0.000 1.186 669 A CA 2.054 53.701 52.037 -0.651 0.000 0.624 669 A CB -1.474 17.245 19.000 -0.469 0.000 0.822 669 A HN 0.738 nan 8.150 nan 0.000 0.444 670 G N -0.956 107.641 108.800 -0.339 0.000 2.421 670 G HA2 -0.211 3.769 3.960 0.035 0.000 0.216 670 G HA3 -0.211 3.769 3.960 0.035 0.000 0.216 670 G C 1.498 176.162 174.900 -0.394 0.000 1.171 670 G CA 1.366 46.212 45.100 -0.423 0.000 0.775 670 G HN 0.336 nan 8.290 nan 0.000 0.543 671 M N 0.506 119.823 119.600 -0.472 0.000 2.175 671 M HA 0.019 4.520 4.480 0.035 0.000 0.264 671 M C 2.212 178.131 176.300 -0.635 0.000 1.063 671 M CA 1.000 55.825 55.300 -0.790 0.000 1.119 671 M CB -1.149 30.444 32.600 -1.679 0.000 1.377 671 M HN 0.461 nan 8.290 nan 0.000 0.415 672 E N -0.459 119.495 120.200 -0.410 0.000 2.058 672 E HA -0.265 4.106 4.350 0.035 0.000 0.194 672 E C 2.082 178.584 176.600 -0.164 0.000 0.997 672 E CA 1.459 57.765 56.400 -0.158 0.000 0.801 672 E CB -0.244 29.381 29.700 -0.126 0.000 0.746 672 E HN 0.479 nan 8.360 nan 0.000 0.450 673 Y N 1.182 121.243 120.300 -0.398 0.000 2.097 673 Y HA -0.249 4.321 4.550 0.034 0.000 0.282 673 Y C 2.061 177.738 175.900 -0.372 0.000 1.152 673 Y CA 1.943 59.794 58.100 -0.415 0.000 1.136 673 Y CB -0.308 37.720 38.460 -0.721 0.000 0.975 673 Y HN 0.036 nan 8.280 nan 0.000 0.498 674 L N 0.066 121.128 121.223 -0.269 0.000 2.012 674 L HA -0.243 4.118 4.340 0.035 0.000 0.210 674 L C 2.651 179.400 176.870 -0.201 0.000 1.073 674 L CA 1.834 56.514 54.840 -0.267 0.000 0.748 674 L CB -0.762 41.252 42.059 -0.075 0.000 0.891 674 L HN 0.299 nan 8.230 nan 0.000 0.431 675 E N 0.563 120.689 120.200 -0.123 0.000 2.085 675 E HA -0.247 4.124 4.350 0.035 0.000 0.194 675 E C 2.274 178.825 176.600 -0.083 0.000 0.994 675 E CA 1.860 58.248 56.400 -0.020 0.000 0.801 675 E CB -0.035 29.728 29.700 0.104 0.000 0.743 675 E HN 0.521 nan 8.360 nan 0.000 0.453 676 S N 0.018 115.617 115.700 -0.168 0.000 2.419 676 S HA -0.080 4.411 4.470 0.035 0.000 0.233 676 S C 1.593 176.054 174.600 -0.232 0.000 1.016 676 S CA 0.782 58.867 58.200 -0.191 0.000 0.974 676 S CB -0.053 63.012 63.200 -0.225 0.000 0.786 676 S HN 0.054 nan 8.310 nan 0.000 0.492 677 K N 0.173 120.377 120.400 -0.327 0.000 2.417 677 K HA 0.289 4.630 4.320 0.035 0.000 0.196 677 K C 0.466 177.021 176.600 -0.075 0.000 1.023 677 K CA 0.289 56.426 56.287 -0.250 0.000 1.122 677 K CB -0.966 31.254 32.500 -0.467 0.000 0.850 677 K HN 0.526 nan 8.250 nan 0.000 0.521 678 C N 0.754 120.022 119.300 -0.052 0.000 4.432 678 C HA -0.185 4.296 4.460 0.035 0.000 0.294 678 C C 0.910 175.931 174.990 0.052 0.000 1.398 678 C CA -0.256 58.770 59.018 0.015 0.000 1.988 678 C CB -3.132 24.623 27.740 0.026 0.000 1.251 678 C HN 0.619 nan 8.230 nan 0.000 0.791 679 C N 1.423 120.753 119.300 0.050 0.000 2.319 679 C HA 0.754 5.235 4.460 0.035 0.000 0.335 679 C C 0.130 175.189 174.990 0.115 0.000 1.274 679 C CA -0.475 58.612 59.018 0.115 0.000 1.806 679 C CB -0.268 27.594 27.740 0.203 0.000 2.329 679 C HN 0.503 nan 8.230 nan 0.000 0.524 680 I N 7.056 127.689 120.570 0.105 0.000 2.355 680 I HA 0.248 4.439 4.170 0.035 0.000 0.288 680 I C 1.269 177.429 176.117 0.072 0.000 0.999 680 I CA -0.412 60.962 61.300 0.123 0.000 1.163 680 I CB 1.107 39.187 38.000 0.133 0.000 1.316 680 I HN 0.818 nan 8.210 nan 0.000 0.454 681 H N 7.208 126.284 119.070 0.010 0.000 2.307 681 H HA 0.037 4.614 4.556 0.035 0.000 0.303 681 H C 0.974 176.234 175.328 -0.113 0.000 1.073 681 H CA 1.817 57.800 56.048 -0.108 0.000 1.338 681 H CB 0.474 30.129 29.762 -0.179 0.000 1.389 681 H HN 0.633 nan 8.280 nan 0.000 0.503 682 R N -0.738 119.856 120.500 0.158 0.000 3.840 682 R HA -0.163 4.198 4.340 0.035 0.000 0.464 682 R C -0.507 175.891 176.300 0.163 0.000 0.986 682 R CA 1.143 57.303 56.100 0.100 0.000 1.305 682 R CB -1.471 28.701 30.300 -0.213 0.000 1.950 682 R HN 0.328 nan 8.270 nan 0.000 0.526 683 D N 0.217 120.821 120.400 0.340 0.000 3.007 683 D HA 0.141 4.801 4.640 0.035 0.000 0.363 683 D C -1.108 175.287 176.300 0.159 0.000 1.474 683 D CA -0.417 53.706 54.000 0.204 0.000 0.767 683 D CB 0.362 41.204 40.800 0.070 0.000 1.227 683 D HN 0.047 nan 8.370 nan 0.000 0.471 684 L N 1.594 122.877 121.223 0.100 0.000 2.410 684 L HA 0.657 5.018 4.340 0.035 0.000 0.273 684 L C -0.474 176.410 176.870 0.023 0.000 1.144 684 L CA 0.356 55.127 54.840 -0.115 0.000 0.863 684 L CB 0.522 42.568 42.059 -0.021 0.000 1.140 684 L HN 0.217 nan 8.230 nan 0.000 0.463 685 A N 3.839 126.623 122.820 -0.061 0.000 2.597 685 A HA 0.663 5.004 4.320 0.035 0.000 0.292 685 A C 0.457 178.074 177.584 0.055 0.000 1.057 685 A CA -0.163 51.832 52.037 -0.070 0.000 0.674 685 A CB 0.238 18.782 19.000 -0.759 0.000 1.278 685 A HN 1.066 nan 8.150 nan 0.000 0.416 686 A N 0.849 123.794 122.820 0.209 0.000 1.948 686 A HA -0.183 4.158 4.320 0.035 0.000 0.220 686 A C 1.972 179.654 177.584 0.164 0.000 1.177 686 A CA 2.210 54.412 52.037 0.275 0.000 0.636 686 A CB -0.687 18.423 19.000 0.184 0.000 0.815 686 A HN 1.175 nan 8.150 nan 0.000 0.449 687 R N -0.947 119.573 120.500 0.033 0.000 2.152 687 R HA -0.067 4.294 4.340 0.035 0.000 0.232 687 R C 0.655 176.956 176.300 0.003 0.000 1.117 687 R CA 1.643 57.743 56.100 -0.001 0.000 0.981 687 R CB -0.485 29.767 30.300 -0.080 0.000 0.870 687 R HN 0.357 nan 8.270 nan 0.000 0.451 688 N N -0.104 118.584 118.700 -0.019 0.000 2.280 688 N HA 0.107 4.868 4.740 0.035 0.000 0.192 688 N C -0.627 174.882 175.510 -0.001 0.000 1.109 688 N CA -0.012 53.031 53.050 -0.012 0.000 0.855 688 N CB 0.414 38.881 38.487 -0.032 0.000 0.974 688 N HN 0.167 nan 8.380 nan 0.000 0.482 689 C N 0.773 120.091 119.300 0.031 0.000 2.365 689 C HA 0.629 5.110 4.460 0.035 0.000 0.349 689 C C 0.318 175.327 174.990 0.032 0.000 1.191 689 C CA -0.870 58.149 59.018 0.003 0.000 2.114 689 C CB 0.772 28.489 27.740 -0.038 0.000 2.367 689 C HN 0.164 nan 8.230 nan 0.000 0.530 690 L N 1.632 122.836 121.223 -0.032 0.000 2.354 690 L HA 0.786 5.147 4.340 0.035 0.000 0.264 690 L C -0.912 175.887 176.870 -0.118 0.000 1.008 690 L CA -0.659 54.163 54.840 -0.030 0.000 0.819 690 L CB 1.724 43.777 42.059 -0.011 0.000 1.339 690 L HN 0.323 nan 8.230 nan 0.000 0.420 691 V N -0.244 119.590 119.914 -0.134 0.000 2.487 691 V HA 0.402 4.543 4.120 0.035 0.000 0.298 691 V C 0.353 176.345 176.094 -0.169 0.000 1.028 691 V CA -0.682 61.467 62.300 -0.252 0.000 0.860 691 V CB 1.794 33.321 31.823 -0.492 0.000 0.991 691 V HN 0.919 nan 8.190 nan 0.000 0.427 692 T N 0.657 115.121 114.554 -0.150 0.000 2.766 692 T HA 0.144 4.515 4.350 0.035 0.000 0.295 692 T C 1.197 175.848 174.700 -0.081 0.000 1.024 692 T CA 0.100 62.145 62.100 -0.092 0.000 1.018 692 T CB 0.817 69.640 68.868 -0.075 0.000 1.002 692 T HN 0.835 nan 8.240 nan 0.000 0.532 693 E N 0.558 120.736 120.200 -0.037 0.000 2.333 693 E HA -0.167 4.203 4.350 0.035 0.000 0.198 693 E C 1.027 177.623 176.600 -0.007 0.000 1.007 693 E CA 1.108 57.503 56.400 -0.010 0.000 0.845 693 E CB -0.223 29.479 29.700 0.002 0.000 0.766 693 E HN 0.788 nan 8.360 nan 0.000 0.507 694 K N 0.570 120.953 120.400 -0.028 0.000 2.437 694 K HA 0.113 4.454 4.320 0.035 0.000 0.205 694 K C -0.248 176.328 176.600 -0.039 0.000 1.026 694 K CA -0.091 56.184 56.287 -0.021 0.000 1.153 694 K CB 0.187 32.673 32.500 -0.022 0.000 0.863 694 K HN -0.043 nan 8.250 nan 0.000 0.502 695 N N 0.192 118.842 118.700 -0.083 0.000 2.741 695 N HA -0.151 4.610 4.740 0.035 0.000 0.251 695 N C -0.675 174.739 175.510 -0.160 0.000 1.112 695 N CA 0.592 53.552 53.050 -0.150 0.000 0.750 695 N CB -1.652 36.812 38.487 -0.037 0.000 1.119 695 N HN -0.027 nan 8.380 nan 0.000 0.561 696 V N 1.283 121.114 119.914 -0.140 0.000 2.530 696 V HA 0.268 4.409 4.120 0.035 0.000 0.282 696 V C 0.957 176.935 176.094 -0.192 0.000 1.048 696 V CA -0.575 61.645 62.300 -0.134 0.000 0.997 696 V CB 1.600 33.367 31.823 -0.093 0.000 0.987 696 V HN 0.258 nan 8.190 nan 0.000 0.477 697 L N 6.185 127.274 121.223 -0.222 0.000 2.325 697 L HA 0.567 4.928 4.340 0.035 0.000 0.279 697 L C -0.200 176.569 176.870 -0.169 0.000 1.054 697 L CA -0.278 54.390 54.840 -0.286 0.000 0.804 697 L CB 0.892 42.676 42.059 -0.458 0.000 1.200 697 L HN 0.591 nan 8.230 nan 0.000 0.436 698 K N 5.751 126.069 120.400 -0.137 0.000 2.427 698 K HA 0.475 4.816 4.320 0.035 0.000 0.252 698 K C -1.227 175.355 176.600 -0.030 0.000 0.931 698 K CA -0.701 55.553 56.287 -0.056 0.000 0.793 698 K CB 2.532 35.015 32.500 -0.028 0.000 1.211 698 K HN 0.523 nan 8.250 nan 0.000 0.426 699 I N 1.599 122.182 120.570 0.023 0.000 2.441 699 I HA 0.078 4.269 4.170 0.035 0.000 0.287 699 I C 0.609 176.857 176.117 0.218 0.000 1.049 699 I CA 0.378 61.702 61.300 0.041 0.000 1.381 699 I CB 1.405 39.408 38.000 0.006 0.000 1.409 699 I HN 0.576 nan 8.210 nan 0.000 0.523 700 S N 3.153 118.945 115.700 0.153 0.000 2.921 700 S HA 0.298 4.789 4.470 0.035 0.000 0.315 700 S C -0.762 173.956 174.600 0.196 0.000 1.087 700 S CA -0.463 57.891 58.200 0.257 0.000 0.877 700 S CB 0.989 64.274 63.200 0.142 0.000 1.340 700 S HN 0.759 nan 8.310 nan 0.000 0.622 701 D N 0.304 120.813 120.400 0.182 0.000 3.091 701 D HA -0.185 4.476 4.640 0.035 0.000 0.215 701 D C -0.416 175.833 176.300 -0.085 0.000 1.214 701 D CA 0.561 54.620 54.000 0.097 0.000 0.870 701 D CB -1.233 39.601 40.800 0.056 0.000 0.874 701 D HN 0.446 nan 8.370 nan 0.000 0.393 702 F N 0.010 119.902 119.950 -0.097 0.000 2.664 702 F HA 0.271 4.820 4.527 0.036 0.000 0.301 702 F C 2.314 177.986 175.800 -0.213 0.000 1.126 702 F CA 0.173 58.026 58.000 -0.245 0.000 1.373 702 F CB 0.394 39.303 39.000 -0.151 0.000 1.042 702 F HN 0.371 nan 8.300 nan 0.000 0.535 703 G N 0.196 108.986 108.800 -0.016 0.000 2.450 703 G HA2 -0.235 3.746 3.960 0.035 0.000 0.220 703 G HA3 -0.235 3.746 3.960 0.035 0.000 0.220 703 G C 1.503 176.409 174.900 0.009 0.000 1.130 703 G CA 0.553 45.698 45.100 0.076 0.000 0.760 703 G HN 0.334 nan 8.290 nan 0.000 0.557 704 M N 1.126 120.646 119.600 -0.133 0.000 2.495 704 M HA 0.189 4.690 4.480 0.035 0.000 0.237 704 M C 0.464 176.590 176.300 -0.290 0.000 1.131 704 M CA -0.143 55.040 55.300 -0.196 0.000 1.032 704 M CB 0.578 33.054 32.600 -0.206 0.000 1.513 704 M HN -0.040 nan 8.290 nan 0.000 0.488 705 S N 1.258 116.796 115.700 -0.269 0.000 2.603 705 S HA 0.447 4.938 4.470 0.035 0.000 0.268 705 S C 0.232 174.696 174.600 -0.226 0.000 1.317 705 S CA -0.396 57.661 58.200 -0.238 0.000 1.012 705 S CB 0.784 63.935 63.200 -0.081 0.000 0.926 705 S HN 0.275 nan 8.310 nan 0.000 0.539 706 R N 1.350 121.720 120.500 -0.217 0.000 2.698 706 R HA 0.383 4.744 4.340 0.035 0.000 0.275 706 R C -1.161 175.103 176.300 -0.060 0.000 1.001 706 R CA -0.601 55.355 56.100 -0.240 0.000 0.896 706 R CB 1.590 31.523 30.300 -0.612 0.000 1.218 706 R HN 0.656 nan 8.270 nan 0.000 0.462 707 E N 1.866 122.059 120.200 -0.012 0.000 2.134 707 E HA 0.235 4.606 4.350 0.035 0.000 0.278 707 E C -0.719 175.924 176.600 0.071 0.000 0.959 707 E CA -0.409 56.018 56.400 0.045 0.000 0.783 707 E CB 1.449 31.171 29.700 0.037 0.000 1.095 707 E HN 0.174 nan 8.360 nan 0.000 0.399 708 E N 1.958 122.211 120.200 0.088 0.000 2.283 708 E HA 0.197 4.568 4.350 0.035 0.000 0.258 708 E C 0.034 176.677 176.600 0.072 0.000 0.893 708 E CA -0.370 56.090 56.400 0.101 0.000 0.798 708 E CB 1.793 31.582 29.700 0.147 0.000 1.242 708 E HN 0.620 nan 8.360 nan 0.000 0.414 709 A N 2.931 125.784 122.820 0.055 0.000 1.948 709 A HA -0.185 4.156 4.320 0.035 0.000 0.220 709 A C 1.084 178.691 177.584 0.038 0.000 1.177 709 A CA 1.543 53.604 52.037 0.039 0.000 0.636 709 A CB 0.005 19.024 19.000 0.032 0.000 0.815 709 A HN 0.392 nan 8.150 nan 0.000 0.449 710 D N -1.833 118.594 120.400 0.045 0.000 2.342 710 D HA 0.321 4.981 4.640 0.035 0.000 0.221 710 D C 1.262 177.592 176.300 0.050 0.000 1.101 710 D CA 0.899 54.923 54.000 0.040 0.000 0.837 710 D CB 0.247 41.066 40.800 0.033 0.000 0.938 710 D HN 0.606 nan 8.370 nan 0.000 0.508 711 G N 0.237 109.076 108.800 0.066 0.000 2.199 711 G HA2 -0.266 3.715 3.960 0.035 0.000 0.254 711 G HA3 -0.266 3.715 3.960 0.035 0.000 0.254 711 G C 0.264 175.225 174.900 0.103 0.000 0.982 711 G CA 0.152 45.299 45.100 0.078 0.000 0.632 711 G HN 0.295 nan 8.290 nan 0.000 0.529 712 V N 0.451 120.429 119.914 0.107 0.000 2.531 712 V HA 0.602 4.743 4.120 0.035 0.000 0.301 712 V C -0.731 175.466 176.094 0.171 0.000 1.034 712 V CA -1.087 61.289 62.300 0.127 0.000 0.865 712 V CB 1.866 33.730 31.823 0.068 0.000 0.995 712 V HN 0.382 nan 8.190 nan 0.000 0.424 713 Y N 4.290 124.660 120.300 0.115 0.000 2.353 713 Y HA 0.735 5.305 4.550 0.034 0.000 0.340 713 Y C 0.259 176.260 175.900 0.167 0.000 0.972 713 Y CA -0.682 57.488 58.100 0.117 0.000 1.157 713 Y CB 1.211 39.729 38.460 0.096 0.000 1.157 713 Y HN 0.746 nan 8.280 nan 0.000 0.495 714 A N 5.350 127.846 122.820 -0.540 0.000 2.274 714 A HA 0.742 5.083 4.320 0.035 0.000 0.309 714 A C -0.174 177.046 177.584 -0.608 0.000 1.226 714 A CA -0.292 51.523 52.037 -0.370 0.000 0.853 714 A CB -0.093 18.772 19.000 -0.225 0.000 1.146 714 A HN 1.083 nan 8.150 nan 0.000 0.518 715 A N 2.669 125.387 122.820 -0.170 0.000 2.511 715 A HA 0.484 4.825 4.320 0.035 0.000 0.242 715 A C 0.840 178.384 177.584 -0.067 0.000 1.069 715 A CA 0.461 52.498 52.037 -0.000 0.000 0.763 715 A CB -0.269 18.858 19.000 0.212 0.000 1.001 715 A HN 1.788 nan 8.150 nan 0.000 0.498 716 S N 2.496 118.194 115.700 -0.003 0.000 2.422 716 S HA 0.621 5.112 4.470 0.035 0.000 0.298 716 S C 0.981 175.600 174.600 0.033 0.000 1.118 716 S CA 0.135 58.337 58.200 0.004 0.000 1.083 716 S CB 0.684 63.909 63.200 0.041 0.000 0.971 716 S HN 2.569 nan 8.310 nan 0.000 0.478 717 G N 3.793 112.602 108.800 0.016 0.000 3.377 717 G HA2 -0.177 3.804 3.960 0.035 0.000 0.304 717 G HA3 -0.177 3.804 3.960 0.035 0.000 0.304 717 G C 0.520 175.433 174.900 0.022 0.000 1.366 717 G CA 0.172 45.283 45.100 0.018 0.000 1.020 717 G HN 1.517 nan 8.290 nan 0.000 0.621 718 G N -0.232 108.584 108.800 0.027 0.000 2.543 718 G HA2 0.618 4.599 3.960 0.035 0.000 0.267 718 G HA3 0.618 4.599 3.960 0.035 0.000 0.267 718 G C 0.384 175.299 174.900 0.025 0.000 1.406 718 G CA -0.384 44.729 45.100 0.022 0.000 1.048 718 G HN 0.989 nan 8.290 nan 0.000 0.548 719 L N 0.044 121.278 121.223 0.018 0.000 2.506 719 L HA 0.205 4.566 4.340 0.035 0.000 0.281 719 L C 0.689 177.572 176.870 0.023 0.000 1.228 719 L CA 0.513 55.364 54.840 0.018 0.000 0.850 719 L CB 0.247 42.310 42.059 0.007 0.000 1.110 719 L HN 0.408 nan 8.230 nan 0.000 0.496 720 R N 2.023 122.542 120.500 0.031 0.000 2.750 720 R HA 0.374 4.735 4.340 0.035 0.000 0.281 720 R C -1.073 175.244 176.300 0.027 0.000 0.972 720 R CA -0.898 55.224 56.100 0.037 0.000 0.912 720 R CB 1.783 32.131 30.300 0.081 0.000 1.187 720 R HN 0.527 nan 8.270 nan 0.000 0.464 721 Q N 1.682 121.488 119.800 0.010 0.000 2.314 721 Q HA 0.289 4.650 4.340 0.035 0.000 0.257 721 Q C -0.956 175.067 176.000 0.039 0.000 0.975 721 Q CA -0.268 55.540 55.803 0.008 0.000 0.933 721 Q CB 1.634 30.356 28.738 -0.026 0.000 1.195 721 Q HN 0.271 nan 8.270 nan 0.000 0.426 722 V N 5.775 125.726 119.914 0.062 0.000 2.409 722 V HA 0.307 4.448 4.120 0.035 0.000 0.291 722 V C -2.084 174.078 176.094 0.113 0.000 1.020 722 V CA -1.702 60.659 62.300 0.103 0.000 0.848 722 V CB 1.539 33.427 31.823 0.107 0.000 0.990 722 V HN 0.703 nan 8.190 nan 0.000 0.430 723 P HA 0.203 nan 4.420 nan 0.000 0.256 723 P C 0.882 178.381 177.300 0.331 0.000 1.689 723 P CA 0.014 63.240 63.100 0.210 0.000 1.124 723 P CB 1.234 33.017 31.700 0.138 0.000 1.766 724 V N 3.899 123.958 119.914 0.242 0.000 2.287 724 V HA -0.257 3.884 4.120 0.035 0.000 0.248 724 V C 2.261 178.453 176.094 0.164 0.000 1.053 724 V CA 1.908 64.298 62.300 0.150 0.000 1.027 724 V CB -0.805 31.057 31.823 0.065 0.000 0.646 724 V HN 0.445 nan 8.190 nan 0.000 0.447 725 K N -1.338 119.195 120.400 0.222 0.000 2.442 725 K HA -0.135 4.206 4.320 0.035 0.000 0.198 725 K C 1.683 178.311 176.600 0.048 0.000 1.042 725 K CA 1.083 57.400 56.287 0.051 0.000 0.958 725 K CB -0.088 32.368 32.500 -0.073 0.000 0.766 725 K HN 0.577 nan 8.250 nan 0.000 0.474 726 W N 0.986 122.429 121.300 0.237 0.000 3.103 726 W HA 0.114 4.795 4.660 0.035 0.000 0.325 726 W C -0.072 176.656 176.519 0.348 0.000 1.170 726 W CA -0.114 57.421 57.345 0.317 0.000 1.712 726 W CB 0.591 30.201 29.460 0.250 0.000 1.068 726 W HN -0.193 nan 8.180 nan 0.000 0.592 727 T N 1.436 116.206 114.554 0.361 0.000 2.799 727 T HA 0.508 4.879 4.350 0.035 0.000 0.286 727 T C 0.392 174.878 174.700 -0.357 0.000 0.973 727 T CA -0.348 61.821 62.100 0.115 0.000 1.035 727 T CB 2.008 70.943 68.868 0.112 0.000 0.932 727 T HN -0.029 nan 8.240 nan 0.000 0.469 728 A N 5.169 127.610 122.820 -0.631 0.000 2.466 728 A HA 0.347 4.688 4.320 0.035 0.000 0.238 728 A C -1.122 175.965 177.584 -0.829 0.000 1.074 728 A CA -1.047 50.244 52.037 -1.243 0.000 0.774 728 A CB -0.171 18.421 19.000 -0.681 0.000 1.015 728 A HN 0.523 nan 8.150 nan 0.000 0.498 729 P HA -0.194 nan 4.420 nan 0.000 0.215 729 P C 1.352 178.393 177.300 -0.432 0.000 1.153 729 P CA 1.662 64.424 63.100 -0.563 0.000 0.853 729 P CB 0.068 31.424 31.700 -0.573 0.000 0.788 730 E N 0.254 120.174 120.200 -0.467 0.000 2.208 730 E HA -0.106 4.265 4.350 0.035 0.000 0.193 730 E C 1.811 178.200 176.600 -0.351 0.000 0.988 730 E CA 1.483 57.679 56.400 -0.340 0.000 0.828 730 E CB -1.109 28.413 29.700 -0.297 0.000 0.763 730 E HN 0.135 nan 8.360 nan 0.000 0.478 731 A N 1.714 124.266 122.820 -0.448 0.000 1.872 731 A HA -0.036 4.304 4.320 0.035 0.000 0.214 731 A C 2.284 179.601 177.584 -0.446 0.000 1.187 731 A CA 1.360 52.995 52.037 -0.670 0.000 0.614 731 A CB -0.698 17.869 19.000 -0.721 0.000 0.826 731 A HN 0.282 nan 8.150 nan 0.000 0.442 732 L N 0.182 121.223 121.223 -0.303 0.000 2.046 732 L HA -0.116 4.245 4.340 0.035 0.000 0.208 732 L C 1.605 178.396 176.870 -0.131 0.000 1.077 732 L CA 2.301 57.040 54.840 -0.168 0.000 0.747 732 L CB -0.529 41.433 42.059 -0.161 0.000 0.896 732 L HN 0.355 nan 8.230 nan 0.000 0.432 733 N N -1.787 116.819 118.700 -0.156 0.000 2.432 733 N HA -0.049 4.712 4.740 0.035 0.000 0.174 733 N C 1.493 176.946 175.510 -0.095 0.000 1.037 733 N CA 1.587 54.574 53.050 -0.104 0.000 0.892 733 N CB -0.197 38.235 38.487 -0.091 0.000 1.049 733 N HN 0.558 nan 8.380 nan 0.000 0.442 734 Y N -0.164 120.057 120.300 -0.131 0.000 2.500 734 Y HA 0.509 5.080 4.550 0.035 0.000 0.246 734 Y C 1.648 177.478 175.900 -0.115 0.000 1.146 734 Y CA -0.066 57.970 58.100 -0.107 0.000 1.230 734 Y CB -0.439 37.958 38.460 -0.105 0.000 1.214 734 Y HN 0.109 nan 8.280 nan 0.000 0.526 735 G N 0.813 109.514 108.800 -0.164 0.000 2.225 735 G HA2 -0.280 3.700 3.960 0.035 0.000 0.267 735 G HA3 -0.280 3.700 3.960 0.035 0.000 0.267 735 G C 0.309 175.109 174.900 -0.166 0.000 1.024 735 G CA 0.362 45.380 45.100 -0.137 0.000 0.784 735 G HN 0.840 nan 8.290 nan 0.000 0.507 736 R N 0.049 120.384 120.500 -0.274 0.000 2.205 736 R HA 0.525 4.886 4.340 0.035 0.000 0.342 736 R C -0.665 175.494 176.300 -0.233 0.000 1.058 736 R CA -0.506 55.495 56.100 -0.165 0.000 0.904 736 R CB 0.125 30.349 30.300 -0.128 0.000 1.089 736 R HN 0.254 nan 8.270 nan 0.000 0.471 737 Y N 1.670 122.020 120.300 0.084 0.000 2.420 737 Y HA 0.399 4.970 4.550 0.035 0.000 0.334 737 Y C 0.397 176.379 175.900 0.137 0.000 1.094 737 Y CA -0.134 58.046 58.100 0.133 0.000 1.126 737 Y CB 2.268 40.859 38.460 0.218 0.000 1.217 737 Y HN 0.710 nan 8.280 nan 0.000 0.462 738 S N -0.977 114.892 115.700 0.280 0.000 2.636 738 S HA 0.206 4.697 4.470 0.035 0.000 0.266 738 S C 0.311 175.040 174.600 0.214 0.000 1.147 738 S CA -0.458 57.864 58.200 0.203 0.000 0.815 738 S CB 1.163 64.438 63.200 0.126 0.000 1.119 738 S HN 0.506 nan 8.310 nan 0.000 0.470 739 S N 0.140 115.954 115.700 0.190 0.000 2.400 739 S HA -0.124 4.366 4.470 0.035 0.000 0.232 739 S C 1.354 176.060 174.600 0.176 0.000 1.025 739 S CA 2.174 60.524 58.200 0.249 0.000 0.993 739 S CB -0.828 62.512 63.200 0.234 0.000 0.808 739 S HN 0.714 nan 8.310 nan 0.000 0.478 740 E N 1.247 121.506 120.200 0.098 0.000 2.110 740 E HA -0.105 4.266 4.350 0.035 0.000 0.193 740 E C 2.419 179.100 176.600 0.135 0.000 0.988 740 E CA 1.532 57.966 56.400 0.057 0.000 0.804 740 E CB -0.359 29.362 29.700 0.035 0.000 0.745 740 E HN 0.696 nan 8.360 nan 0.000 0.458 741 S N 0.758 116.556 115.700 0.165 0.000 2.387 741 S HA -0.149 4.342 4.470 0.035 0.000 0.226 741 S C 1.478 176.285 174.600 0.344 0.000 1.026 741 S CA 1.095 59.416 58.200 0.202 0.000 0.972 741 S CB -0.199 63.071 63.200 0.117 0.000 0.814 741 S HN 0.046 nan 8.310 nan 0.000 0.477 742 D N 1.597 122.219 120.400 0.371 0.000 2.178 742 D HA -0.018 4.643 4.640 0.035 0.000 0.201 742 D C 2.051 178.699 176.300 0.581 0.000 0.980 742 D CA 0.770 55.066 54.000 0.493 0.000 0.842 742 D CB -0.491 40.638 40.800 0.549 0.000 0.948 742 D HN 0.310 nan 8.370 nan 0.000 0.472 743 V N 0.789 120.875 119.914 0.285 0.000 2.343 743 V HA -0.210 3.930 4.120 0.035 0.000 0.247 743 V C 2.179 178.461 176.094 0.313 0.000 1.051 743 V CA 1.284 63.588 62.300 0.006 0.000 1.036 743 V CB -0.446 31.164 31.823 -0.355 0.000 0.654 743 V HN 0.407 nan 8.190 nan 0.000 0.451 744 W N 1.120 122.548 121.300 0.213 0.000 2.318 744 W HA -0.236 4.445 4.660 0.035 0.000 0.313 744 W C 2.558 179.349 176.519 0.453 0.000 1.221 744 W CA 2.298 59.850 57.345 0.345 0.000 1.266 744 W CB -0.589 29.029 29.460 0.263 0.000 1.150 744 W HN 0.343 nan 8.180 nan 0.000 0.496 745 S N 0.634 116.779 115.700 0.743 0.000 2.370 745 S HA -0.244 4.247 4.470 0.035 0.000 0.226 745 S C 1.586 176.521 174.600 0.559 0.000 1.033 745 S CA 1.641 60.242 58.200 0.669 0.000 1.011 745 S CB -1.142 62.408 63.200 0.583 0.000 0.852 745 S HN 0.311 nan 8.310 nan 0.000 0.457 746 F N 2.524 122.723 119.950 0.415 0.000 2.095 746 F HA -0.111 4.437 4.527 0.035 0.000 0.298 746 F C 2.375 178.330 175.800 0.259 0.000 1.104 746 F CA 1.389 59.602 58.000 0.354 0.000 1.232 746 F CB -0.950 38.313 39.000 0.438 0.000 0.987 746 F HN 0.249 nan 8.300 nan 0.000 0.475 747 G N 0.909 109.885 108.800 0.293 0.000 2.440 747 G HA2 -0.269 3.712 3.960 0.035 0.000 0.218 747 G HA3 -0.269 3.712 3.960 0.035 0.000 0.218 747 G C 1.623 176.736 174.900 0.355 0.000 1.154 747 G CA 1.177 46.277 45.100 -0.000 0.000 0.767 747 G HN 0.359 nan 8.290 nan 0.000 0.552 748 I N 0.605 121.488 120.570 0.522 0.000 2.208 748 I HA -0.108 4.083 4.170 0.035 0.000 0.245 748 I C 2.635 178.972 176.117 0.366 0.000 1.097 748 I CA 0.771 62.286 61.300 0.359 0.000 1.363 748 I CB -1.269 36.749 38.000 0.030 0.000 1.051 748 I HN 0.162 nan 8.210 nan 0.000 0.413 749 L N 0.987 122.388 121.223 0.296 0.000 2.046 749 L HA -0.148 4.213 4.340 0.035 0.000 0.208 749 L C 2.407 179.355 176.870 0.130 0.000 1.077 749 L CA 1.682 56.642 54.840 0.201 0.000 0.747 749 L CB -0.732 41.312 42.059 -0.024 0.000 0.896 749 L HN 0.107 nan 8.230 nan 0.000 0.432 750 L N -2.138 119.102 121.223 0.028 0.000 2.042 750 L HA -0.260 4.101 4.340 0.035 0.000 0.210 750 L C 2.400 179.491 176.870 0.368 0.000 1.076 750 L CA 1.804 56.754 54.840 0.182 0.000 0.749 750 L CB -0.711 41.411 42.059 0.106 0.000 0.893 750 L HN 0.499 nan 8.230 nan 0.000 0.432 751 W N 1.241 122.664 121.300 0.205 0.000 2.381 751 W HA -0.164 4.517 4.660 0.034 0.000 0.301 751 W C 2.454 179.050 176.519 0.129 0.000 1.205 751 W CA 1.487 58.961 57.345 0.215 0.000 1.285 751 W CB 0.036 29.641 29.460 0.242 0.000 1.133 751 W HN 0.079 nan 8.180 nan 0.000 0.521 752 E N -0.757 119.652 120.200 0.349 0.000 2.058 752 E HA -0.247 4.124 4.350 0.035 0.000 0.194 752 E C 2.010 178.534 176.600 -0.126 0.000 0.997 752 E CA 2.209 58.684 56.400 0.125 0.000 0.801 752 E CB -0.623 29.224 29.700 0.244 0.000 0.746 752 E HN 0.217 nan 8.360 nan 0.000 0.450 753 T N 0.675 115.182 114.554 -0.077 0.000 2.674 753 T HA -0.137 4.234 4.350 0.035 0.000 0.265 753 T C 1.493 175.938 174.700 -0.426 0.000 1.039 753 T CA 1.225 63.168 62.100 -0.261 0.000 1.150 753 T CB -0.365 68.433 68.868 -0.116 0.000 0.864 753 T HN 0.096 nan 8.240 nan 0.000 0.427 754 F N 1.643 121.508 119.950 -0.141 0.000 2.661 754 F HA 0.083 4.631 4.527 0.035 0.000 0.298 754 F C 2.470 178.095 175.800 -0.292 0.000 1.137 754 F CA 0.432 58.330 58.000 -0.169 0.000 1.454 754 F CB -0.289 38.651 39.000 -0.100 0.000 1.103 754 F HN 0.168 nan 8.300 nan 0.000 0.577 755 S N -0.184 115.292 115.700 -0.373 0.000 2.605 755 S HA 0.109 4.600 4.470 0.035 0.000 0.217 755 S C 0.840 175.235 174.600 -0.341 0.000 0.958 755 S CA -0.158 57.752 58.200 -0.484 0.000 0.919 755 S CB -0.782 61.846 63.200 -0.954 0.000 0.780 755 S HN 0.351 nan 8.310 nan 0.000 0.507 756 L N 0.514 121.555 121.223 -0.304 0.000 3.678 756 L HA -0.222 4.139 4.340 0.035 0.000 0.425 756 L C 1.092 177.817 176.870 -0.242 0.000 1.240 756 L CA 0.249 54.926 54.840 -0.272 0.000 0.876 756 L CB -2.422 39.505 42.059 -0.219 0.000 1.766 756 L HN 0.709 nan 8.230 nan 0.000 0.917 757 G N -1.733 106.923 108.800 -0.241 0.000 2.130 757 G HA2 -0.004 3.977 3.960 0.035 0.000 0.216 757 G HA3 -0.004 3.977 3.960 0.035 0.000 0.216 757 G C 0.398 175.258 174.900 -0.065 0.000 0.999 757 G CA 0.107 45.119 45.100 -0.147 0.000 0.686 757 G HN 1.331 nan 8.290 nan 0.000 0.515 758 A N 0.021 122.773 122.820 -0.114 0.000 2.425 758 A HA 0.679 5.020 4.320 0.035 0.000 0.242 758 A C 0.977 178.688 177.584 0.212 0.000 1.077 758 A CA 0.908 52.941 52.037 -0.008 0.000 0.781 758 A CB 0.408 19.329 19.000 -0.132 0.000 1.020 758 A HN 1.147 nan 8.150 nan 0.000 0.494 759 S N 3.146 118.983 115.700 0.229 0.000 2.523 759 S HA 0.431 4.922 4.470 0.035 0.000 0.275 759 S C -2.229 172.513 174.600 0.237 0.000 1.281 759 S CA -0.710 57.639 58.200 0.248 0.000 1.050 759 S CB 0.454 63.754 63.200 0.168 0.000 0.937 759 S HN 0.642 nan 8.310 nan 0.000 0.492 760 P HA 0.152 nan 4.420 nan 0.000 0.275 760 P C -0.867 176.219 177.300 -0.357 0.000 1.228 760 P CA -0.243 62.507 63.100 -0.585 0.000 0.786 760 P CB -0.086 31.084 31.700 -0.885 0.000 0.927 761 Y N 0.153 120.185 120.300 -0.447 0.000 3.037 761 Y HA -0.177 4.394 4.550 0.035 0.000 0.204 761 Y C -0.910 174.871 175.900 -0.197 0.000 1.275 761 Y CA 0.065 57.964 58.100 -0.336 0.000 1.066 761 Y CB -2.618 35.638 38.460 -0.340 0.000 1.305 761 Y HN 0.452 nan 8.280 nan 0.000 0.499 762 P HA -0.164 nan 4.420 nan 0.000 0.219 762 P C 0.683 177.983 177.300 -0.001 0.000 1.146 762 P CA 1.639 64.749 63.100 0.017 0.000 0.808 762 P CB 0.315 32.038 31.700 0.038 0.000 0.779 763 N N -0.463 118.217 118.700 -0.034 0.000 2.268 763 N HA 0.168 4.929 4.740 0.035 0.000 0.204 763 N C 0.278 175.748 175.510 -0.065 0.000 1.124 763 N CA 0.213 53.236 53.050 -0.045 0.000 0.838 763 N CB 0.478 38.932 38.487 -0.054 0.000 0.994 763 N HN 0.284 nan 8.380 nan 0.000 0.489 764 L N 0.576 121.758 121.223 -0.068 0.000 2.365 764 L HA 0.364 4.725 4.340 0.035 0.000 0.273 764 L C 0.706 177.542 176.870 -0.058 0.000 1.000 764 L CA -0.772 54.012 54.840 -0.092 0.000 0.819 764 L CB 1.923 43.879 42.059 -0.172 0.000 1.284 764 L HN -0.032 nan 8.230 nan 0.000 0.418 765 S N 0.857 116.527 115.700 -0.050 0.000 2.617 765 S HA 0.144 4.635 4.470 0.035 0.000 0.259 765 S C 0.855 175.424 174.600 -0.052 0.000 1.301 765 S CA -0.552 57.630 58.200 -0.031 0.000 0.984 765 S CB 0.691 63.878 63.200 -0.022 0.000 0.954 765 S HN 0.632 nan 8.310 nan 0.000 0.572 766 N N 1.174 119.857 118.700 -0.028 0.000 2.104 766 N HA -0.136 4.625 4.740 0.035 0.000 0.190 766 N C 1.908 177.382 175.510 -0.061 0.000 1.024 766 N CA 1.771 54.797 53.050 -0.040 0.000 0.853 766 N CB -0.676 37.813 38.487 0.004 0.000 1.008 766 N HN 0.714 nan 8.380 nan 0.000 0.424 767 Q N 0.674 120.449 119.800 -0.041 0.000 2.084 767 Q HA -0.098 4.263 4.340 0.035 0.000 0.202 767 Q C 2.050 178.022 176.000 -0.047 0.000 0.978 767 Q CA 1.098 56.878 55.803 -0.038 0.000 0.844 767 Q CB -0.171 28.553 28.738 -0.023 0.000 0.898 767 Q HN 0.486 nan 8.270 nan 0.000 0.426 768 Q N -0.127 119.641 119.800 -0.053 0.000 2.084 768 Q HA -0.138 4.223 4.340 0.035 0.000 0.202 768 Q C 2.121 178.079 176.000 -0.070 0.000 0.978 768 Q CA 1.712 57.484 55.803 -0.052 0.000 0.844 768 Q CB -0.049 28.650 28.738 -0.065 0.000 0.898 768 Q HN 0.381 nan 8.270 nan 0.000 0.426 769 T N 0.183 114.640 114.554 -0.163 0.000 2.708 769 T HA -0.202 4.169 4.350 0.035 0.000 0.266 769 T C 1.829 176.426 174.700 -0.172 0.000 1.037 769 T CA 1.505 63.422 62.100 -0.304 0.000 1.146 769 T CB -0.356 68.154 68.868 -0.597 0.000 0.865 769 T HN 0.209 nan 8.240 nan 0.000 0.435 770 R N 1.442 121.862 120.500 -0.133 0.000 2.096 770 R HA -0.153 4.208 4.340 0.035 0.000 0.240 770 R C 2.196 178.473 176.300 -0.038 0.000 1.139 770 R CA 2.284 58.331 56.100 -0.089 0.000 0.952 770 R CB -1.057 29.199 30.300 -0.073 0.000 0.854 770 R HN 0.759 nan 8.270 nan 0.000 0.436 771 E N -0.703 119.491 120.200 -0.010 0.000 2.072 771 E HA -0.086 4.285 4.350 0.035 0.000 0.191 771 E C 1.892 178.521 176.600 0.050 0.000 0.985 771 E CA 1.470 57.879 56.400 0.014 0.000 0.801 771 E CB -0.402 29.309 29.700 0.019 0.000 0.750 771 E HN 0.522 nan 8.360 nan 0.000 0.452 772 F N 1.506 121.405 119.950 -0.086 0.000 2.065 772 F HA -0.265 4.283 4.527 0.035 0.000 0.298 772 F C 2.089 177.866 175.800 -0.038 0.000 1.112 772 F CA 1.285 59.245 58.000 -0.067 0.000 1.212 772 F CB -0.403 38.538 39.000 -0.099 0.000 0.975 772 F HN -0.191 nan 8.300 nan 0.000 0.476 773 V N 0.507 120.367 119.914 -0.091 0.000 2.427 773 V HA -0.231 3.910 4.120 0.035 0.000 0.248 773 V C 2.430 178.504 176.094 -0.033 0.000 1.051 773 V CA 2.050 64.295 62.300 -0.093 0.000 1.048 773 V CB -0.623 31.226 31.823 0.043 0.000 0.666 773 V HN 0.307 nan 8.190 nan 0.000 0.456 774 E N 0.368 120.558 120.200 -0.018 0.000 2.110 774 E HA -0.199 4.172 4.350 0.035 0.000 0.193 774 E C 2.086 178.621 176.600 -0.109 0.000 0.988 774 E CA 1.002 57.397 56.400 -0.009 0.000 0.804 774 E CB -0.188 29.510 29.700 -0.004 0.000 0.745 774 E HN 0.580 nan 8.360 nan 0.000 0.458 775 K N -0.631 119.693 120.400 -0.127 0.000 2.525 775 K HA 0.034 4.375 4.320 0.035 0.000 0.192 775 K C 1.021 177.511 176.600 -0.183 0.000 1.029 775 K CA 0.526 56.727 56.287 -0.144 0.000 1.029 775 K CB 0.365 32.801 32.500 -0.107 0.000 0.814 775 K HN 0.231 nan 8.250 nan 0.000 0.503 776 G N 0.794 109.471 108.800 -0.204 0.000 2.179 776 G HA2 -0.206 3.775 3.960 0.035 0.000 0.220 776 G HA3 -0.206 3.775 3.960 0.035 0.000 0.220 776 G C 0.355 175.085 174.900 -0.283 0.000 0.990 776 G CA -0.373 44.625 45.100 -0.171 0.000 0.646 776 G HN 0.458 nan 8.290 nan 0.000 0.517 777 G N 0.072 108.487 108.800 -0.643 0.000 2.398 777 G HA2 0.529 4.510 3.960 0.035 0.000 0.246 777 G HA3 0.529 4.510 3.960 0.035 0.000 0.246 777 G C 0.121 174.621 174.900 -0.667 0.000 1.289 777 G CA 0.028 44.379 45.100 -1.248 0.000 0.869 777 G HN 0.412 nan 8.290 nan 0.000 0.543 778 R N 0.918 121.309 120.500 -0.182 0.000 2.817 778 R HA 0.360 4.721 4.340 0.035 0.000 0.268 778 R C -0.375 175.950 176.300 0.042 0.000 1.027 778 R CA -1.051 55.022 56.100 -0.046 0.000 0.928 778 R CB 1.245 31.536 30.300 -0.015 0.000 1.228 778 R HN 0.432 nan 8.270 nan 0.000 0.469 779 L N 3.296 124.279 121.223 -0.399 0.000 2.461 779 L HA 0.219 4.580 4.340 0.035 0.000 0.272 779 L C -1.570 175.357 176.870 0.094 0.000 1.197 779 L CA -1.213 53.325 54.840 -0.505 0.000 0.836 779 L CB 0.206 41.467 42.059 -1.331 0.000 1.105 779 L HN 0.285 nan 8.230 nan 0.000 0.477 780 P HA 0.037 nan 4.420 nan 0.000 0.278 780 P C -0.813 176.642 177.300 0.259 0.000 1.258 780 P CA -0.761 62.483 63.100 0.241 0.000 0.811 780 P CB 0.997 32.790 31.700 0.155 0.000 1.063 781 C N 3.354 122.457 119.300 -0.329 0.000 2.651 781 C HA 0.208 4.689 4.460 0.035 0.000 0.410 781 C C -1.917 172.943 174.990 -0.216 0.000 1.372 781 C CA -1.032 57.549 59.018 -0.727 0.000 1.707 781 C CB -1.585 25.367 27.740 -1.312 0.000 2.501 781 C HN 0.418 nan 8.230 nan 0.000 0.598 782 P HA 0.127 nan 4.420 nan 0.000 0.269 782 P C -0.346 176.878 177.300 -0.127 0.000 1.209 782 P CA 0.227 63.231 63.100 -0.161 0.000 0.776 782 P CB 0.355 31.894 31.700 -0.267 0.000 0.876 783 E N 2.114 122.253 120.200 -0.101 0.000 2.529 783 E HA -0.034 4.337 4.350 0.035 0.000 0.259 783 E C 0.625 177.197 176.600 -0.047 0.000 0.966 783 E CA 0.285 56.642 56.400 -0.072 0.000 0.937 783 E CB -0.109 29.556 29.700 -0.058 0.000 0.923 783 E HN 0.431 nan 8.360 nan 0.000 0.468 784 L N 0.990 122.194 121.223 -0.033 0.000 5.051 784 L HA -0.279 4.082 4.340 0.035 0.000 0.432 784 L C 0.704 177.590 176.870 0.027 0.000 1.055 784 L CA -0.107 54.734 54.840 0.002 0.000 1.095 784 L CB -2.044 40.025 42.059 0.017 0.000 1.957 784 L HN 0.649 nan 8.230 nan 0.000 0.727 785 C N 2.317 121.612 119.300 -0.008 0.000 2.633 785 C HA 0.277 4.758 4.460 0.035 0.000 0.415 785 C C -0.960 173.980 174.990 -0.082 0.000 1.393 785 C CA -1.020 57.967 59.018 -0.053 0.000 1.700 785 C CB -0.174 27.513 27.740 -0.088 0.000 2.541 785 C HN 0.069 nan 8.230 nan 0.000 0.603 786 P HA 0.009 nan 4.420 nan 0.000 0.265 786 P C 0.732 178.011 177.300 -0.036 0.000 1.187 786 P CA 0.537 63.615 63.100 -0.037 0.000 0.766 786 P CB 0.442 32.129 31.700 -0.021 0.000 0.820 787 D N 2.671 123.079 120.400 0.014 0.000 2.144 787 D HA -0.176 4.485 4.640 0.035 0.000 0.199 787 D C 1.628 177.956 176.300 0.047 0.000 0.984 787 D CA 1.496 55.530 54.000 0.055 0.000 0.834 787 D CB 0.166 40.996 40.800 0.051 0.000 0.955 787 D HN 0.367 nan 8.370 nan 0.000 0.465 788 A N 0.398 123.223 122.820 0.008 0.000 1.972 788 A HA -0.114 4.227 4.320 0.035 0.000 0.219 788 A C 2.511 180.061 177.584 -0.056 0.000 1.169 788 A CA 1.091 53.118 52.037 -0.017 0.000 0.635 788 A CB -0.551 18.445 19.000 -0.006 0.000 0.810 788 A HN 0.218 nan 8.150 nan 0.000 0.446 789 V N -1.459 118.395 119.914 -0.100 0.000 2.379 789 V HA -0.188 3.953 4.120 0.035 0.000 0.245 789 V C 2.236 178.265 176.094 -0.108 0.000 1.044 789 V CA 1.915 64.106 62.300 -0.181 0.000 1.036 789 V CB -0.917 30.607 31.823 -0.498 0.000 0.664 789 V HN 0.626 nan 8.190 nan 0.000 0.453 790 F N 1.297 121.137 119.950 -0.184 0.000 2.146 790 F HA -0.107 4.441 4.527 0.035 0.000 0.298 790 F C 2.541 178.257 175.800 -0.140 0.000 1.096 790 F CA 1.530 59.452 58.000 -0.129 0.000 1.275 790 F CB -0.344 38.622 39.000 -0.057 0.000 1.008 790 F HN -0.047 nan 8.300 nan 0.000 0.480 791 R N -0.302 120.078 120.500 -0.200 0.000 2.091 791 R HA -0.193 4.168 4.340 0.035 0.000 0.238 791 R C 2.143 178.253 176.300 -0.317 0.000 1.136 791 R CA 1.634 57.572 56.100 -0.271 0.000 0.959 791 R CB -0.912 29.320 30.300 -0.113 0.000 0.856 791 R HN 0.318 nan 8.270 nan 0.000 0.437 792 L N 0.899 121.975 121.223 -0.245 0.000 2.017 792 L HA -0.160 4.201 4.340 0.035 0.000 0.208 792 L C 2.163 178.801 176.870 -0.387 0.000 1.073 792 L CA 1.694 56.394 54.840 -0.234 0.000 0.745 792 L CB -0.382 41.603 42.059 -0.123 0.000 0.894 792 L HN 0.176 nan 8.230 nan 0.000 0.432 793 M N -0.915 118.376 119.600 -0.515 0.000 2.089 793 M HA -0.303 4.198 4.480 0.035 0.000 0.257 793 M C 2.142 177.622 176.300 -1.367 0.000 1.071 793 M CA 2.170 56.878 55.300 -0.987 0.000 1.096 793 M CB -0.558 31.452 32.600 -0.984 0.000 1.330 793 M HN 0.322 nan 8.290 nan 0.000 0.403 794 E N -0.186 119.422 120.200 -0.986 0.000 2.118 794 E HA -0.242 4.129 4.350 0.035 0.000 0.195 794 E C 2.043 178.392 176.600 -0.419 0.000 0.992 794 E CA 1.249 57.263 56.400 -0.643 0.000 0.804 794 E CB -0.172 29.202 29.700 -0.543 0.000 0.741 794 E HN 0.624 nan 8.360 nan 0.000 0.458 795 Q N -0.177 119.391 119.800 -0.387 0.000 2.119 795 Q HA -0.131 4.230 4.340 0.035 0.000 0.201 795 Q C 2.378 178.233 176.000 -0.242 0.000 0.972 795 Q CA 1.154 56.813 55.803 -0.240 0.000 0.847 795 Q CB -0.118 28.503 28.738 -0.194 0.000 0.903 795 Q HN 0.331 nan 8.270 nan 0.000 0.433 796 C N -0.330 118.727 119.300 -0.404 0.000 2.411 796 C HA -0.134 4.347 4.460 0.035 0.000 0.279 796 C C 1.315 176.152 174.990 -0.255 0.000 1.288 796 C CA 0.276 59.082 59.018 -0.354 0.000 1.764 796 C CB -0.799 26.668 27.740 -0.455 0.000 1.974 796 C HN 0.630 nan 8.230 nan 0.000 0.498 797 W N 1.119 122.189 121.300 -0.385 0.000 3.305 797 W HA 0.545 5.226 4.660 0.034 0.000 0.392 797 W C 0.839 177.277 176.519 -0.134 0.000 1.121 797 W CA -1.276 55.647 57.345 -0.703 0.000 1.909 797 W CB -1.434 27.462 29.460 -0.940 0.000 1.065 797 W HN 0.222 nan 8.180 nan 0.000 0.714 798 A N 0.497 123.421 122.820 0.173 0.000 2.565 798 A HA -0.093 4.248 4.320 0.035 0.000 0.237 798 A C 0.912 178.734 177.584 0.397 0.000 1.053 798 A CA 0.118 52.290 52.037 0.226 0.000 0.755 798 A CB 0.176 19.251 19.000 0.125 0.000 0.980 798 A HN 0.390 nan 8.150 nan 0.000 0.506 799 Y N 1.523 121.974 120.300 0.252 0.000 2.128 799 Y HA -0.128 4.443 4.550 0.035 0.000 0.284 799 Y C 0.980 176.958 175.900 0.130 0.000 1.154 799 Y CA 2.194 60.423 58.100 0.215 0.000 1.149 799 Y CB 0.200 38.725 38.460 0.108 0.000 0.976 799 Y HN 0.633 nan 8.280 nan 0.000 0.505 800 E N 1.657 121.976 120.200 0.198 0.000 2.257 800 E HA 0.053 4.424 4.350 0.035 0.000 0.278 800 E C -1.668 174.959 176.600 0.045 0.000 1.049 800 E CA -1.905 54.544 56.400 0.082 0.000 0.876 800 E CB 0.732 30.501 29.700 0.115 0.000 1.035 800 E HN 0.261 nan 8.360 nan 0.000 0.419 801 P HA -0.141 nan 4.420 nan 0.000 0.216 801 P C 1.249 178.560 177.300 0.019 0.000 1.150 801 P CA 1.100 64.208 63.100 0.013 0.000 0.837 801 P CB 0.224 31.913 31.700 -0.018 0.000 0.786 802 G N -0.148 108.661 108.800 0.015 0.000 2.509 802 G HA2 -0.198 3.782 3.960 0.035 0.000 0.218 802 G HA3 -0.198 3.782 3.960 0.035 0.000 0.218 802 G C 1.471 176.377 174.900 0.010 0.000 1.124 802 G CA 0.382 45.489 45.100 0.011 0.000 0.776 802 G HN 0.241 nan 8.290 nan 0.000 0.547 803 Q N -0.014 119.800 119.800 0.024 0.000 2.392 803 Q HA 0.151 4.512 4.340 0.035 0.000 0.203 803 Q C 1.001 177.002 176.000 0.001 0.000 0.917 803 Q CA 0.063 55.877 55.803 0.019 0.000 0.939 803 Q CB 0.378 29.141 28.738 0.041 0.000 1.063 803 Q HN 0.459 nan 8.270 nan 0.000 0.516 804 R N 1.932 122.432 120.500 -0.000 0.000 2.582 804 R HA 0.243 4.604 4.340 0.035 0.000 0.271 804 R C -2.020 174.229 176.300 -0.084 0.000 1.078 804 R CA -1.387 54.692 56.100 -0.036 0.000 1.127 804 R CB -0.090 30.203 30.300 -0.011 0.000 1.038 804 R HN -0.002 nan 8.270 nan 0.000 0.500 805 P HA 0.024 nan 4.420 nan 0.000 0.276 805 P C -0.587 176.591 177.300 -0.203 0.000 1.252 805 P CA -0.467 62.550 63.100 -0.139 0.000 0.802 805 P CB 0.871 32.485 31.700 -0.144 0.000 1.035 806 S N 0.008 115.613 115.700 -0.159 0.000 2.614 806 S HA 0.163 4.654 4.470 0.035 0.000 0.265 806 S C 1.047 175.509 174.600 -0.229 0.000 1.303 806 S CA -0.300 57.793 58.200 -0.177 0.000 1.000 806 S CB -0.172 62.993 63.200 -0.059 0.000 0.935 806 S HN 0.226 nan 8.310 nan 0.000 0.551 807 F N 1.132 121.028 119.950 -0.090 0.000 2.216 807 F HA -0.045 4.503 4.527 0.035 0.000 0.300 807 F C 2.895 178.649 175.800 -0.076 0.000 1.085 807 F CA 1.402 59.313 58.000 -0.150 0.000 1.326 807 F CB -1.027 37.871 39.000 -0.170 0.000 1.027 807 F HN 0.578 nan 8.300 nan 0.000 0.497 808 S N -0.618 115.157 115.700 0.126 0.000 2.359 808 S HA -0.196 4.295 4.470 0.035 0.000 0.224 808 S C 2.177 176.832 174.600 0.091 0.000 1.035 808 S CA 1.919 60.190 58.200 0.118 0.000 1.018 808 S CB -0.642 62.606 63.200 0.080 0.000 0.876 808 S HN 0.384 nan 8.310 nan 0.000 0.448 809 T N 2.519 117.087 114.554 0.024 0.000 2.708 809 T HA -0.003 4.368 4.350 0.035 0.000 0.266 809 T C 1.754 176.447 174.700 -0.012 0.000 1.037 809 T CA 1.190 63.285 62.100 -0.008 0.000 1.146 809 T CB -0.441 68.402 68.868 -0.042 0.000 0.865 809 T HN 0.292 nan 8.240 nan 0.000 0.435 810 I N -0.062 120.486 120.570 -0.037 0.000 2.163 810 I HA -0.218 3.973 4.170 0.035 0.000 0.243 810 I C 2.278 178.431 176.117 0.060 0.000 1.085 810 I CA 1.569 62.842 61.300 -0.044 0.000 1.347 810 I CB -0.409 37.472 38.000 -0.198 0.000 1.044 810 I HN 0.213 nan 8.210 nan 0.000 0.408 811 Y N 1.789 122.070 120.300 -0.032 0.000 2.145 811 Y HA -0.294 4.277 4.550 0.035 0.000 0.286 811 Y C 2.614 178.526 175.900 0.020 0.000 1.145 811 Y CA 1.632 59.738 58.100 0.009 0.000 1.148 811 Y CB -0.552 37.919 38.460 0.018 0.000 0.981 811 Y HN 0.216 nan 8.280 nan 0.000 0.507 812 Q N -0.492 119.270 119.800 -0.064 0.000 2.061 812 Q HA -0.263 4.098 4.340 0.035 0.000 0.204 812 Q C 2.173 178.107 176.000 -0.110 0.000 0.984 812 Q CA 1.883 57.600 55.803 -0.142 0.000 0.846 812 Q CB -0.268 28.439 28.738 -0.052 0.000 0.902 812 Q HN 0.432 nan 8.270 nan 0.000 0.421 813 E N 1.112 121.281 120.200 -0.052 0.000 2.051 813 E HA -0.155 4.216 4.350 0.035 0.000 0.192 813 E C 1.815 178.400 176.600 -0.024 0.000 0.991 813 E CA 1.094 57.474 56.400 -0.034 0.000 0.799 813 E CB -0.268 29.417 29.700 -0.025 0.000 0.748 813 E HN 0.295 nan 8.360 nan 0.000 0.449 814 L N 0.194 121.417 121.223 -0.001 0.000 2.083 814 L HA -0.211 4.150 4.340 0.035 0.000 0.209 814 L C 2.732 179.592 176.870 -0.016 0.000 1.083 814 L CA 1.520 56.382 54.840 0.037 0.000 0.752 814 L CB -0.434 41.708 42.059 0.139 0.000 0.899 814 L HN 0.250 nan 8.230 nan 0.000 0.433 815 Q N -0.714 119.013 119.800 -0.123 0.000 2.084 815 Q HA -0.173 4.188 4.340 0.035 0.000 0.202 815 Q C 2.441 178.397 176.000 -0.073 0.000 0.978 815 Q CA 1.785 57.497 55.803 -0.151 0.000 0.844 815 Q CB -0.121 28.423 28.738 -0.323 0.000 0.898 815 Q HN 0.433 nan 8.270 nan 0.000 0.426 816 S N 0.970 116.630 115.700 -0.066 0.000 2.359 816 S HA -0.152 4.339 4.470 0.035 0.000 0.224 816 S C 1.992 176.598 174.600 0.011 0.000 1.035 816 S CA 1.131 59.315 58.200 -0.027 0.000 1.018 816 S CB -0.285 62.898 63.200 -0.029 0.000 0.876 816 S HN 0.288 nan 8.310 nan 0.000 0.448 817 I N 1.128 121.711 120.570 0.022 0.000 2.163 817 I HA -0.208 3.983 4.170 0.035 0.000 0.243 817 I C 2.791 178.979 176.117 0.119 0.000 1.085 817 I CA 1.211 62.553 61.300 0.071 0.000 1.347 817 I CB -0.379 37.650 38.000 0.047 0.000 1.044 817 I HN 0.214 nan 8.210 nan 0.000 0.408 818 R N 1.448 121.986 120.500 0.064 0.000 2.083 818 R HA -0.180 4.181 4.340 0.035 0.000 0.237 818 R C 2.239 178.599 176.300 0.099 0.000 1.137 818 R CA 1.448 57.590 56.100 0.070 0.000 0.951 818 R CB -0.065 30.260 30.300 0.042 0.000 0.851 818 R HN 0.256 nan 8.270 nan 0.000 0.434 819 K N -0.182 120.252 120.400 0.057 0.000 2.209 819 K HA -0.107 4.234 4.320 0.035 0.000 0.204 819 K C 2.120 178.753 176.600 0.055 0.000 1.048 819 K CA 1.040 57.354 56.287 0.045 0.000 0.940 819 K CB -0.078 32.431 32.500 0.015 0.000 0.729 819 K HN 0.073 nan 8.250 nan 0.000 0.451 820 R N -0.334 120.207 120.500 0.070 0.000 2.240 820 R HA 0.038 4.399 4.340 0.035 0.000 0.203 820 R C 0.770 177.089 176.300 0.031 0.000 1.011 820 R CA 0.485 56.610 56.100 0.043 0.000 1.007 820 R CB -0.691 29.628 30.300 0.031 0.000 0.911 820 R HN 0.440 nan 8.270 nan 0.000 0.468 821 H N 0.000 119.080 119.070 0.017 0.000 2.539 821 H HA 0.000 4.577 4.556 0.035 0.000 0.296 821 H CA 0.000 56.063 56.048 0.025 0.000 1.023 821 H CB 0.000 29.787 29.762 0.042 0.000 1.292 821 H HN 0.000 nan 8.280 nan 0.000 0.496